# reduce_het_dict pre wwPDB conversion July 2007
# 08/28/2007 -      - RMI - Commented out Carboxylates... 
#
# 07/02/2007 - V3.0 - RMI - The current June 26, 2007 RCSB het_dictionary
#				no legacy entries....
# P-OH hydrogens commented out as xxCONECT screeing was performed with
# comment_out_OH_on_P.pl 
#
# reduce_het_dict, Version 2.0, 5 November 2003
# Updates:
# 11/05/2003 - V2.0 - JMW - the November 3, 2003 RCSB het_dictionary
#                           with legacy entries:
#                           CHL DOP ETY HSN IMP MEE MEO NHA POE PPA SED
#                           from the reduce_het_dict update v1.1
# 11/29/2000 - V1.1 - JMW - The unusual bases 1mg, t6a and ria, found
#                           in tRNA, were missing from the PDB derrived
#                           standard connection table from 11/26/2000
# August 1998- V1.0 - JMW - Standard heterogen dictionary from PDB
#
#
RESIDUE   001     87
CONECT      C01    3 C02  C06  C10 
CONECT      C02    3 C01  C03 1H02 
CONECT      C03    3 C02  C04  O03 
CONECT      C04    3 C03  C05  O04 
CONECT      C05    3 C04  C06  O05 
CONECT      C06    3 C01  C05 1H06 
CONECT      O03    2 C03  C07 
CONECT      C07    4 O03 1H07 2H07 3H07 
CONECT      O04    2 C04  C08 
CONECT      C08    4 O04 1H08 2H08 3H08 
CONECT      O05    2 C05  C09 
CONECT      C09    4 O05 1H09 2H09 3H09 
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 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 N12  C15  C17 1H16 
CONECT      C17    3 C16  O17  O18 
CONECT      O17    1 C17 
CONECT      O18    2 C17  C18 
CONECT      C18    4 O18  C19  C27 1H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23  C26 
CONECT      C23    3 C22  N23 1H23 
CONECT      N23    2 C23  C24 
CONECT      C24    3 N23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C22  C25 1H26 
CONECT      C27    4 C18  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    3 C29  C31  C35 
CONECT      C31    3 C30  C32 1H31 
CONECT      C32    3 C31  C33 1H32 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C30  C34 1H35 
CONECT     1H35    1 C35 
CONECT     1H34    1 C34 
CONECT     1H33    1 C33 
CONECT     1H32    1 C32 
CONECT     1H31    1 C31 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H06    1 C06 
CONECT     1H02    1 C02 
CONECT     1H09    1 C09 
CONECT     2H09    1 C09 
CONECT     3H09    1 C09 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     3H08    1 C08 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     3H07    1 C07 
CONECT     1H16    1 C16 
END
HET    001             87
HETSYN     001 FKB-001
HETNAM     001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-
HETNAM   2 001 PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-
HETNAM   3 001 YL-PROPYL)-BUTYL ESTER
FORMUL      001    C35 H42 N2 O6 F2

RESIDUE   002     67
CONECT      C1     4 C2   N3   C6   H1  
CONECT      C2     4 C1   C3   C12  H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     3 N3   O4   C22 
CONECT      C6     3 C1   O6   N2  
CONECT      C7     4 N2   C8   C11  H7  
CONECT      C8     4 C7   C13 1H8  2H8  
CONECT      C9     3 C10  O3   N1  
CONECT      C10    4 C9   C22 1H10 2H10 
CONECT      C11    3 C7   O1   O5  
CONECT      C12    4 C2  1H12 2H12 3H12 
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 1H20 2H20 3H20 
CONECT      C21    4 C13 1H21 2H21 3H21 
CONECT      N1     3 C9   O2   HN1 
CONECT      O3     1 C9  
CONECT      C22    4 C5   C10  C23  H22 
CONECT      C23    4 C22  C14 1H23 2H23 
CONECT      O4     1 C5  
CONECT      N2     3 C6   C7   HN2 
CONECT      O5     2 C11  HO5 
CONECT      C14    3 C23  C19  C15 
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     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H1     1 C1  
CONECT      HN3    1 N3  
CONECT      H22    1 C22 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN1    1 N1  
CONECT      HO2    1 O2  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H13    1 C13 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
xxCONECT      HO5    1 O5  
END
HET    002             67
HETNAM     002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-
HETNAM   2 002 ISOLEUCYL-L-LEUCINE
FORMUL      002    C23 H35 N3 O6

RESIDUE   007     30
CONECT      C1     4 C2   C3  1H1C 2H1C 
CONECT      C2     4 C1   C4  1H2C 2H2C 
CONECT      C3     4 C1   C5   C6   C12 
CONECT      C4     4 C2   C5  1H4C 2H4C 
CONECT      C5     4 C3   C4  1H5C 2H5C 
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 1H12 2H12 
CONECT      N13    3 C12 1H13 2H13 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 N13 
CONECT     2H13    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  1H8C 2H8C 
CONECT      C9     4 C8   N10  C11  H9  
CONECT      N10    3 C9  1H10 2H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    3 C11  O13  N14 
CONECT      O13    1 C12 
CONECT      N14    3 C12  C19  C15 
CONECT      C19    4 N14  C18 1H19 2H19 
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 1H16 2H16 
CONECT      C15    4 N14  C16  C24  H15 
CONECT      C24    3 C15  O25  N26 
CONECT      O25    1 C24 
CONECT      N26    3 C24 1H26 2H26 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H15    1 C15 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H26    1 N26 
CONECT     2H26    1 N26 
END
HET    008             48
HETNAM     008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,
HETNAM   2 008 4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE
FORMUL      008    C20 H22 N3 O2 F1

RESIDUE   017     75
CONECT      N1     31H1  2H1   C2  
CONECT      C2     3 N1   C3   C7  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   S8  
CONECT      C6     3 C5   H6   C7  
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 1H12 2H12  C13 
CONECT      C13    4 C12  H13  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    4 N11 1H16 2H16  C17 
CONECT      C17    4 C16  H17  O18  C19 
CONECT      O18    2 C17  H18 
CONECT      C19    4 C17  H19  N20  C32 
CONECT      N20    3 C19  H20  C21 
CONECT      C21    3 N20  O22  O23 
CONECT      O22    1 C21 
CONECT      O23    2 C21  C24 
CONECT      C24    4 O23  H24  C25  C31 
CONECT      C25    4 C24 1H25 2H25  O26 
CONECT      O26    2 C25  C27 
CONECT      C27    4 O26  H27  O28  C31 
CONECT      O28    2 C27  C29 
CONECT      C29    4 O28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C24  C27  C30  H31 
CONECT      C32    4 C19 1H32 2H32  C38 
CONECT      C33    3 H33  C34  C38 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C34  H35  C36 
CONECT      C36    3 C35  H36  C37 
CONECT      C37    3 C36  H37  C38 
CONECT      C38    3 C32  C33  C37 
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 O18 
CONECT      H19    1 C19 
CONECT      H20    1 N20 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    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 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-
HETNAM   3 017 HYDROXYPROPYLCARBAMATE
FORMUL      017    C27 H37 N3 O7 S1

RESIDUE   033     59
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C11  C4  
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  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C11    3 C3   C12  H11 
CONECT      C12    3 C11  C14  O13 
CONECT      O13    2 C4   C12 
CONECT      C14    3 C12  N15  O17 
CONECT      N15    3 C14  C16  H15 
CONECT      C16    3 N15  C22  C18 
CONECT      O17    1 C14 
CONECT      C18    3 C16  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C27  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C16  C21  H22 
CONECT      C27    3 C20  C32  C28 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  S37  C31 
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     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H41    1 C41 
CONECT      H38    1 N38 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H15    1 N15 
CONECT      H11    1 C11 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
xxCONECT      H50    1 O50 
END
HET    033             59
HETSYN     033 WAY033
HETNAM     033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-
HETNAM   2 033 BIPHENYL-4-YL}SULFONYL)-L-VALINE
FORMUL      033    C26 H24 N2 O6 S1

RESIDUE   039     46
CONECT      CAU    4 OAT 1HAU 2HAU 3HAU 
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  1HAS 2HAS 
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     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     3HAU    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     1HAS    1 CAS 
CONECT     2HAS    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-
HETNAM   2 039 METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE
FORMUL      039    C21 H15 N6 O2 CL1 S1

RESIDUE   03R     65
CONECT      C1     3 N2   O4   C3  
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   N11  C9  
CONECT      F7     1 C3  
CONECT      C8     3 O4   C13  C12 
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  C21  C20 
CONECT      C16    4 N11  C23  C22  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 1H22 2H22 
CONECT      C23    4 C16 1H23 2H23 3H23 
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 1H29 2H29 
CONECT      C30    3 C27  C28  H30 
CONECT      C31    3 C27  N33  N34 
CONECT      C32    3 C29  C36  C35 
CONECT      N33    2 C31  H33 
CONECT      N34    3 C31 1H34 2H34 
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     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H16    1 C16 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H36    1 C36 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H37    1 C37 
CONECT      H35    1 C35 
CONECT      H11    1 N11 
CONECT      H13    1 C13 
CONECT      H19    1 C19 
CONECT      H24    1 C24 
CONECT      H17    1 C17 
xxCONECT      H26    1 O26 
CONECT      H21    1 C21 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT      H20    1 C20 
CONECT      H33    1 N33 
CONECT     1H34    1 N34 
CONECT     2H34    1 N34 
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)
HETNAM   3 03R BENZOIC ACID
FORMUL      03R    C29 H26 N4 O4 F2

RESIDUE   041     30
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C24  C3  
CONECT      C3     3 C2   O9   C4  
CONECT      C4     3 C3   N11  C5  
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  O23  C16 
CONECT      C16    3 C15  F22  C17 
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 1H25 2H25 
CONECT      H21    1 O21 
CONECT      H1     1 C1  
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H5     1 C5  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H23    1 O23 
CONECT      H17    1 C17 
END
HET    041             30
HETNAM     041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-
HETNAM   2 041 OL
FORMUL      041    C15 H10 N1 O3 F1

RESIDUE   042     52
CONECT      C10    4 C11  O3  1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C3     4 C2   C4   O1   H3  
CONECT      C2     4 C3   C9   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   C12  C6   H5  
CONECT      C6     3 C5   O5   N2  
CONECT      O5     1 C6  
CONECT      C12    4 C5   C13  O8   H12 
CONECT      O8     2 C12  HO8 
CONECT      C13    4 C12 1H13 2H13 3H13 
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   C15  C16  H14 
CONECT      C16    4 C14  C17 1H16 2H16 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      O6     1 C8  
CONECT      C9     3 C2   O3   O2  
CONECT      O2     1 C9  
CONECT      O3     2 C10  C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      HO8    1 O8  
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
xxCONECT      HO7    1 O7  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    042             52
HETSYN     042 CA042, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-
HETSYN   2 042 L-THREONYL-L-ISOLEUCINE
HETNAM     042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-
HETNAM   2 042 THREONYL-L-ISOLEUCINE
FORMUL      042    C16 H26 N2 O8

RESIDUE   047     53
CONECT      N1     3 C2   C40  C5  
CONECT      C2     3 N1   C38  C3  
CONECT      C3     3 C2   C32  C4  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 N1   C4   H5  
CONECT      C7     4 C4   N10 1H7  2H7  
CONECT      N10    3 C7   C12 HN10 
CONECT      C12    4 N10  C15 1H12 2H12 
CONECT      C15    4 C12  C29  C17  H15 
CONECT      C17    4 C15  C20 1H17 2H17 
CONECT      C20    4 C17  C23 1H20 2H20 
CONECT      C23    4 C20  C26 1H23 2H23 
CONECT      C26    4 C23  C29 1H26 2H26 
CONECT      C29    4 C15  C26 1H29 2H29 
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 1H50 2H50 3H50 
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     HN10    1 N10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    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     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
END
HET    047             53
HETNAM     047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]
HETNAM   2 047 METHYL}METHANAMINE
FORMUL      047    C23 H28 N2

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 1H18 2H18 
CONECT      N19    3 C18  C20  C33 
CONECT      C20    3 N19  C21  N25 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    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-
HETNAM   2 061 YLMETHYL]-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 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 N23  C26 1H27 2H27 
CONECT      C34    3 C24  N36  O64 
CONECT      N36    3 C34  C37  H36 
CONECT      C37    4 N36  C38 1H37 2H37 
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 1H53 2H53 
CONECT      N54    3 C53 1H54 2H54 
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     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H36    1 N36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H41    1 C41 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H54    1 N54 
CONECT     2H54    1 N54 
END
HET    062             60
HETNAM     062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-
HETNAM   2 062 AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE
FORMUL      062    C26 H25 N4 O4 CL1

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 1H1C 2H1C 
CONECT      C1D    3 C1C  O1D  N4A 
CONECT      O1D    1 C1D 
CONECT      C2A    4 S1B  C2B  N3A  H2A 
CONECT      C2B    4 C2A  C2C 1H2B 2H2B 
CONECT      C2C    4 C2B  C2D 1H2C 2H2C 
CONECT      C2D    4 C2C  C2E 1H2D 2H2D 
CONECT      C2E    4 C2D  C2F 1H2E 2H2E 
CONECT      C2F    4 C2E  C2G 1H2F 2H2F 
CONECT      C2G    4 C2F  C2H 1H2G 2H2G 
CONECT      C2H    4 C2G 1H2H 2H2H 3H2H 
CONECT      N3A    3 C1A  C2A  C3B 
CONECT      C3B    4 N3A  C3C 1H3B 2H3B 
CONECT      C3C    4 C3B  C3D 1H3C 2H3C 
CONECT      C3D    4 C3C  C3E 1H3D 2H3D 
CONECT      C3E    4 C3D  C3F 1H3E 2H3E 
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 3HOM 
CONECT      O3N    1 C3L 
CONECT      N4A    3 C1D  C4B  C5B 
CONECT      C4B    4 N4A  C4C 1H4B 2H4B 
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 1H5B 2H5B 
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     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT      H2A    1 C2A 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H2D    1 C2D 
CONECT     2H2D    1 C2D 
CONECT     1H2E    1 C2E 
CONECT     2H2E    1 C2E 
CONECT     1H2F    1 C2F 
CONECT     2H2F    1 C2F 
CONECT     1H2G    1 C2G 
CONECT     2H2G    1 C2G 
CONECT     1H2H    1 C2H 
CONECT     2H2H    1 C2H 
CONECT     3H2H    1 C2H 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H3D    1 C3D 
CONECT     2H3D    1 C3D 
CONECT     1H3E    1 C3E 
CONECT     2H3E    1 C3E 
CONECT      H3G    1 C3G 
CONECT      H3H    1 C3H 
CONECT      H3I    1 C3I 
CONECT      H3J    1 C3J 
CONECT     3HOM    1 O3M 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT      H4D    1 C4D 
CONECT      H4E    1 C4E 
CONECT      H4F    1 C4F 
CONECT      H4G    1 C4G 
CONECT      H4H    1 C4H 
CONECT     1H5B    1 C5B 
CONECT     2H5B    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-
HETNAM   2 072 OXO-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 1H67 2H67 3H67 
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  C37  C13  N12 
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  1H13 2H13 
CONECT      C2     3 C13  C3   C1  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C28 
CONECT      C28    4 C5   F30  F29  P31 
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 1H37 2H37 
CONECT      C38    3 C37  C41  H38 
CONECT      C41    3 C38  C43  H41 
CONECT      C43    3 C41  C45  C49 
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     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     3H67    1 C67 
CONECT      H57    1 C57 
CONECT      H56    1 C56 
CONECT      H60    1 C60 
CONECT      H59    1 C59 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT      H41    1 C41 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
xxCONECT      H34    1 O34 
xxCONECT      H32    1 O32 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
END
HET    073             71
HETNAM     073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-
HETNAM   2 073 (METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)
HETNAM   3 073 (DIFLUORO)METHYLPHOSPHONIC ACID
FORMUL      073    C32 H28 N3 O5 F2 P1

RESIDUE   074     58
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   N1  1H3  2H3  
CONECT      N1     3 C3   C4  1HN1 
CONECT      C4     3 N1   O1   C5  
CONECT      O1     1 C4  
CONECT      C5     4 C4   C6   O2  1H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      O2     2 C5  1HO2 
CONECT      C7     3 C6   O3   N2  
CONECT      O3     1 C7  
CONECT      N2     3 C7   C8  1HN2 
CONECT      C8     4 N2   C9   C13 1H8  
CONECT      C9     4 C8   C10  C11 1H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    3 C8   O4   N3  
CONECT      O4     1 C13 
CONECT      N3     3 C13  C14  C17 
CONECT      C14    4 N3   C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 N3   C16  C18 1H17 
CONECT      C18    3 C17  O    OT  
CONECT      O      1 C18 
CONECT      OT     2 C18  HXT 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
xxCONECT      HXT    1 OT  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1HN2    1 N2  
CONECT     1HO2    1 O2  
CONECT     1HN1    1 N1  
END
HET    074             58
HETSYN     074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-
HETSYN   2 074 CARBONYL)-L-ISOLEUCYL-L-PROLINE]
HETNAM     074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-
HETNAM   2 074 PROLINE
FORMUL      074    C18 H31 N3 O6

RESIDUE   075    101
CONECT      O4     1 C20 
CONECT      C20    3 O4   C17  N4  
CONECT      N4     3 C20  C31  HN4 
CONECT      C31    4 N4   C35  C32  H31 
CONECT      C32    3 C31  C33  C36 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C38  H34 
CONECT      C38    3 C34  C37  H38 
CONECT      C37    3 C38  C36  H37 
CONECT      C36    3 C32  C37  C39 
CONECT      C39    4 C36  C35 1H39 2H39 
CONECT      C35    4 C31  C39  O7   H35 
CONECT      O7     2 C35  HO7 
CONECT      C17    4 C20  C18  N3   H17 
CONECT      C18    4 C17  C29  S1   C30 
CONECT      C29    4 C18 1H29 2H29 3H29 
CONECT      C30    4 C18 1H30 2H30 3H30 
CONECT      S1     2 C18  C19 
CONECT      C19    4 S1   N3  1H19 2H19 
CONECT      N3     3 C17  C19  C16 
CONECT      C16    3 N3   C14  O3  
CONECT      O3     1 C16 
CONECT      C14    4 C16  O1   C13  H14 
CONECT      O1     2 C14  HO1 
CONECT      C13    4 C14  N2   C15  H13 
CONECT      C15    4 C13  C22 1H15 2H15 
CONECT      C22    3 C15  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      N2     3 C13  C12  HN2 
CONECT      C12    3 N2   C21  O5  
CONECT      O5     1 C12 
CONECT      C21    4 C12  C11  N1   H21 
CONECT      C11    4 C21  S   1H11 2H11 
CONECT      S      4 C11  O6   O8   C28 
CONECT      O8     1 S   
CONECT      C28    4 S   1H28 2H28 3H28 
CONECT      O6     1 S   
CONECT      N1     3 C21  C10  HN1 
CONECT      C10    3 N1   O2   C9  
CONECT      O2     1 C10 
CONECT      C9     4 C10  O   1H9  2H9  
CONECT      O      2 C9   C5  
CONECT      C5     3 O    C6   C2  
CONECT      C2     3 C5   C1   C3  
CONECT      C1     3 C2   C    H1  
CONECT      C3     3 C2   C8   C4  
CONECT      C4     3 C3   N    H4  
CONECT      N      2 C4   C   
CONECT      C      3 C1   N    H   
CONECT      C8     3 C3   C7   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C5   C7   H6  
CONECT      HN4    1 N4  
CONECT      H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H35    1 C35 
CONECT      HO7    1 O7  
CONECT      H17    1 C17 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H14    1 C14 
CONECT      HO1    1 O1  
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      HN2    1 N2  
CONECT      H21    1 C21 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      HN1    1 N1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H      1 C   
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
END
HET    075            101
HETNAM     075 (4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-
HETNAM   2 075 3-[(2S,3S)-2-HYDROXY-3-{[(2R)-2-{[(ISOQUINOLIN-5-
HETNAM   3 075 YLOXY)ACETYL]AMINO}-3-(METHYLSULFONYL)PROPANOYL]AMINO}
HETNAM   4 075 -4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-
HETNAM   5 075 CARBOXAMIDE
FORMUL      075    C40 H45 N5 O9 S2

RESIDUE   084     66
CONECT      C50    4 C49 1H50 2H50 3H50 
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 1H13 2H13 
CONECT      C14    4 C13  N15 1H14 2H14 
CONECT      N15    3 C14  C16  H15 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      C17    4 C10  C16 1H17 2H17 
CONECT      N2     3 C1   C3   C6  
CONECT      C6     4 N2  1H6  2H6  3H6  
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     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT      H49    1 C49 
CONECT      H48    1 N48 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     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]-
HETNAM   3 084 PIPERIDINE
FORMUL      084    C28 H29 N6 F3

RESIDUE   093     40
CONECT      OAM    1 SAN 
CONECT      SAN    4 OAM  OAO  NAU  CAF 
CONECT      OAO    1 SAN 
CONECT      NAU    3 SAN  HAU  CAV 
CONECT      CAV    4 NAU 1HAV 2HAV  CAW 
CONECT      CAW    4 CAV 1HAW 2HAW  OAX 
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  HAC  CAD 
CONECT      CAD    3 CAC  HAD  CAH 
CONECT      CAG    3 CAF  HAG  CAH 
CONECT      CAH    3 CAD  CAG  CAI 
CONECT      CAI    3 CAH  CAJ  SAP 
CONECT      CAJ    3 CAI  CAE  NAK 
CONECT      CAE    4 CAJ 1HAE 2HAE 3HAE 
CONECT      NAK    3 CAJ  HAK  CAQ 
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 1HAT 2HAT 3HAT 
CONECT      HAU    1 NAU 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT      HAX    1 OAX 
CONECT      HAG    1 CAG 
CONECT      HAC    1 CAC 
CONECT      HAD    1 CAD 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     3HAE    1 CAE 
CONECT      HAK    1 NAK 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     3HAT    1 CAT 
END
HET    093             40
HETSYN     093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]
HETSYN   2 093 SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]
HETSYN   3 093 ACETAMIDE
HETNAM     093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)-
HETNAM   2 093 PHENYLTHIAZOLE-2-YL)-ACETAMIDE
FORMUL      093    C14 H16 N3 O4 CL1 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 1H10 2H10 
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  1H20 2H20 
CONECT      N4     3 C20  C21  HN4 
CONECT      C21    4 N4   C22 1H21 2H21 
CONECT      C22    4 C18  C21 1H22 2H22 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      HN4    1 N4  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H24    1 C24 
END
HET    094             52
HETNAM     094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)
HETNAM   2 094 SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-
HETNAM   3 094 DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE
FORMUL      094    C24 H18 N4 O1 CL2 F2 S1

RESIDUE   097     50
CONECT      N1     3 C4   HN1  C5  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      O2     1 C10 
CONECT      C4     3 N1   C14  O1  
CONECT      O3     2 HO3  N3  
CONECT      C5     4 N1   H5   C10  C6  
CONECT      C6     4 C5   C8   C9   C7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT      C10    3 O2   C5   N2  
CONECT      C11    4 N2  1H11 2H11 3H11 
CONECT      N3     3 O3   HN3  C12 
CONECT      C12    3 N3   O4   C13 
CONECT      O4     1 C12 
CONECT      C13    3 C12  O5   C14 
CONECT      O5     2 C13  HO5 
CONECT      C14    3 C4   C13  C15 
CONECT      C15    4 C14 1H15 2H15  C1  
CONECT      C1     4 C2   C15  H1   C3  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      O1     1 C4  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      N2     3 C10  C11  HN2 
CONECT      HO3    1 O3  
CONECT      HN3    1 N3  
CONECT      HO5    1 O5  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT      HN2    1 N2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    097             50
HETSYN     097 MARIMASTAT
HETNAM     097 N4-(2,2-DIMETHYL-1-METHYLCARBAMOYL-PROPYL)-2,N1-
HETNAM   2 097 DIHYDROXY-3-ISOBUTYL-SUCCINAMIDE
FORMUL      097    C15 H27 N3 O5

RESIDUE   0CS     17
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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 HOD3 
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     HOD3    1 OD3 
xxCONECT      HXT    1 OXT 
END
HET    0CS             17
HETNAM     0CS 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE
FORMUL      0CS    C3 H7 N1 O5 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      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      HN9    1 N9  
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      HO1    1 O1  
CONECT      HN1    1 N1  
END
HET    100             28
HETNAM     100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-
HETNAM   2 100 PROPENONE
FORMUL      100    C12 H8 N5 O2 CL1

RESIDUE   101     36
CONECT      P      4 O1P  O2P  O3P  O3* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2HO5*  C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     HO5*    1 O5* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN2    1 N2  
CONECT     2HN2    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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C5*    4 C4* 1H5* 2H5* 3H5* 
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* 1H2* 2H2* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     3H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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  1H1  2H1  
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     4 N7   C9  1H8  2H8  
CONECT      C9     4 C8   N10 1H9  2H9  
CONECT      N10    3 C9  1H10 2H10 
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      HN4    1 N4  
CONECT      HN7    1 N7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
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  1H3  2H3  
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  1H9  2H9  3H9  
CONECT      C13    3 C12  C14  C18 
CONECT      C14    3 C13  C15 CL1  
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 N4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     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
HETNAM   2 105 AMIDE] BORONIC ACID
FORMUL      105    C12 H12 N2 O4 B1 CL1

RESIDUE   106     32
CONECT      N1     2 C2   C8  
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    2 N12  C19 
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 1H30 2H30 
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     1H30    1 N30 
CONECT     2H30    1 N30 
END
HET    106             32
HETNAM     106 4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE
FORMUL      106    C14 H9 N4 O3 BR1 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 1H14 2H14 
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     1H14    1 C14 
CONECT     2H14    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   1H7  2H7  
CONECT      C8     3 C1   N1   N2  
CONECT      O1     2 C4   HO1 
CONECT      N1     3 C8  1HN1 2HN1 
CONECT      N2     2 C8   HN2 
CONECT      N      3 C7   CA   H   
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    108             32
HETNAM     108 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC
HETNAM   2 108 ACID
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   C7   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C4   N   1H7  2H7  
CONECT      C8     3 C1   N1   N2  
CONECT      O1     2 C3   HO1 
CONECT      N1     3 C8  1HN1 2HN1 
CONECT      N2     2 C8   HN2 
CONECT      N      3 C7   CA   H   
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    109             32
HETNAM     109 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC
HETNAM   2 109 ACID
FORMUL      109    C11 H15 N3 O3

RESIDUE   10A     71
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   N1  1H10 2H10 
CONECT      N1     4 C10  C11  C12  C13 
CONECT      C11    4 N1  1H11 2H11 3H11 
CONECT      C12    4 N1  1H12 2H12 3H12 
CONECT      C13    4 N1   C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    10A             71
HETNAM     10A DIDECYL-DIMETHYL-AMMONIUM
FORMUL      10A    C22 H48 N1 1+

RESIDUE   110     78
CONECT      N1     3 HN1  C1   C14 
CONECT      C1     4 N1   C2   C3   H1  
CONECT      O3     2 C10  C9  
CONECT      C10    4 O3   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
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  1H21 2H21 
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 1H22 2H22 
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  1H19 2H19 
CONECT      N4     3 C21  S1   C19 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C2     4 C1   C4   C8   H2  
CONECT      C4     4 C2   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N2   C7   H6  
CONECT      N2     3 C6  1HD2 2HD2 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C2   C7  1H8  2H8  
CONECT      C3     4 C1   C9   O1   H3  
CONECT      O1     2 C3   HO1 
CONECT      HN1    1 N1  
CONECT     1HD2    1 N2  
CONECT     2HD2    1 N2  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO1    1 O1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
END
HET    110             78
HETSYN     110 BCH-10556
HETNAM     110 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-
HETNAM   2 110 PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-
HETNAM   3 110 A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL
HETNAM   4 110 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  1H13 2H13 3H13 
CONECT      N2     3 S2   C17  HN2 
CONECT      C17    4 N2   C11  C9   H17 
CONECT      C11    4 C17  N1  1H11 2H11 
CONECT      C9     4 C17  C8  1H9  2H9  
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 1H7  2H7  
CONECT      C10    4 C7   C12 1H10 2H10 
CONECT      C12    4 C10  C14 1H12 2H12 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H8     1 C8  
CONECT      H17    1 C17 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN2    1 N2  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      HNA    1 NA  
CONECT      HOA    1 OA  
END
HET    111             53
HETNAM     111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-
HETNAM   2 111 HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-
HETNAM   3 111 PYRROLIDINE
FORMUL      111    C16 H25 N3 O7 S2

RESIDUE   112     54
CONECT      NS     3 C2S 1HNS 2HNS 
CONECT      C2S    3 NS   O2S  C1S 
CONECT      O2S    1 C2S 
CONECT      C1S    4 C2S  S1G 1H1S 2H1S 
CONECT      PG     4 O3B  S1G  O2G  O3G 
CONECT      S1G    2 C1S  PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    1 PG  
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HNS    1 NS  
CONECT     2HNS    1 NS  
CONECT     1H1S    1 C1S 
CONECT     2H1S    1 C1S 
xxCONECT     2HOG    1 O2G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    112             54
HETNAM     112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-
HETNAM   2 112 ACETAMIDYL-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 1H12 2H12 
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 1H22 2H22 3H22 
CONECT      C26    4 C13 1H26 2H26 3H26 
CONECT      O30    1 C18 
CONECT      O31    1 C11 
CONECT      H2     1 C2  
CONECT      H16    1 O16 
CONECT      H17    1 O17 
xxCONECT      H19    1 O19 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    113             37
HETNAM     113 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-
HETNAM   2 113 1H,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  1H2  2H2  
CONECT      C3     4 O3   C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 O5   C4   C6   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 O14  C15  C13  H14 
CONECT      C13    4 C8   C12  C14  H13 
CONECT      C9A    4 C9  1H9A 2H9A 3H9A 
CONECT      C18    3 O14  O18  C19 
CONECT      C19    4 C18  C20  C22  H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C19 1H22 2H22 3H22 
CONECT      H13    1 C13 
CONECT      H1B    1 O1B 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H9A    1 C9A 
CONECT     2H9A    1 C9A 
CONECT     3H9A    1 C9A 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    114             65
HETSYN     114 MEVASTATIN
HETNAM     114 COMPACTIN
FORMUL      114    C23 H36 O6

RESIDUE   115     58
CONECT      C10    3 C15  C11  C8  
CONECT      C15    3 C10  C14  N1  
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      C8     3 C10  C9   C81 
CONECT      C9     3 C8   N1   C7  
CONECT      N1     3 C15  C9   C91 
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  1H2  2H2  
CONECT      C3     4 O3   C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C9   C6  1H7  2H7  
CONECT      C91    4 N1   C92  C93  H91 
CONECT      C92    4 C91 1H92 2H92 3H92 
CONECT      C93    4 C91 1H93 2H93 3H93 
CONECT      O5     2 C5   HO5 
CONECT      H1B    1 O1B 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H91    1 C91 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     3H92    1 C92 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     3H93    1 C93 
CONECT      H82    1 C82 
CONECT      H83    1 C83 
CONECT      H85    1 C85 
CONECT      H86    1 C86 
END
HET    115             58
HETSYN     115 FLUVASTATIN
HETNAM     115 7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-
HETNAM   2 115 DIHYDROXY-HEPTANOIC ACID
FORMUL      115    C24 H28 N1 O4 F1

RESIDUE   116     69
CONECT      C14    4 O13 1H14 2H14 3H14 
CONECT      O13    2 C14  C13 
CONECT      C13    4 O13  C11 1H13 2H13 
CONECT      C15    4 C17  C16  C12  H15 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C16    4 C15 1H16 2H16 3H16 
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  1H2  2H2  
CONECT      C3     4 O3   C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C10  C6  1H7  2H7  
CONECT      C91    4 C9   C92  C93  H91 
CONECT      C92    4 C91 1H92 2H92 3H92 
CONECT      C93    4 C91 1H93 2H93 3H93 
CONECT      O5     2 C5   HO5 
CONECT      H1A    1 O1A 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H82    1 C82 
CONECT      H83    1 C83 
CONECT      H85    1 C85 
CONECT      H86    1 C86 
CONECT      H91    1 C91 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     3H92    1 C92 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     3H93    1 C93 
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 N1 O5 F1

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  1H2  2H2  
CONECT      C3     4 O3   C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   N1  1H7  2H7  
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 1H93 2H93 3H93 
CONECT      C92    4 C91 1H92 2H92 3H92 
CONECT      O5     2 C5   HO5 
CONECT      H1B    1 O1B 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H91    1 C91 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     3H92    1 C92 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     3H93    1 C93 
CONECT      H82    1 C82 
CONECT      H83    1 C83 
CONECT      H85    1 C85 
CONECT      H86    1 C86 
CONECT      HN2    1 N2  
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    117             76
HETSYN     117 ATORVASTATIN
HETNAM     117 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-
HETNAM   2 117 PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC
HETNAM   3 117 ACID
FORMUL      117    C33 H35 N2 O5 F1

RESIDUE   118     45
CONECT     SB      4 C1A  C1C  C1D  C1B 
CONECT      C1A    3SB    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    3SB    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    3SB    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    3SB    C6B  C2B 
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      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT      H6C    1 C6C 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
CONECT      H4D    1 C4D 
CONECT      H5D    1 C5D 
CONECT      H6D    1 C6D 
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      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT      H6C    1 C6C 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
CONECT      H4D    1 C4D 
CONECT      H5D    1 C5D 
CONECT      H6D    1 C6D 
END
HET    119             45
HETNAM     119 TETRAPHENYLPHOSPHONIUM ION
FORMUL      119    C24 H20 P1 1+

RESIDUE   11O     54
CONECT      C1     3 C2   O19  O20 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    4 C10  C12  O21 1H11 
CONECT      C12    4 C11  C13  O22 1H12 
CONECT      C13    4 C12  C14  O22 1H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O19    1 C1  
CONECT      O20    2 C1  1H2O 
CONECT      O21    2 C11 1H21 
CONECT      O22    2 C12  C13 
CONECT     1H2O    1 O20 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H21    1 O21 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    11O             54
HETNAM     11O (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID
FORMUL      11O    C18 H32 O4

RESIDUE   11R    115
CONECT      CM2    4NNG  3HM2 2HM2 1HM2 
CONECT     NNG     3 CM2  CM1  CNE 
CONECT      CM1    4NNG  3HM1 2HM1 1HM1 
CONECT      CNE    3NNG   CND  CNF 
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 1HX6 2HX6 
CONECT      CX5    4 CX6  CX4 1HX5 2HX5 
CONECT      CX4    4 CX5  CX3 1HX4 2HX4 
CONECT      CX3    4 CX4  CX2 1HX3 2HX3 
CONECT      CX2    4 CX3  CL6 1HX2 2HX2 
CONECT      CL6    4 CX2  CL5 1HL6 2HL6 
CONECT      CL5    4 CL6  CL4 1HL5 2HL5 
CONECT      CL4    4 CL5  CL3 1HL4 2HL4 
CONECT      CL3    4 CL4  CL2 1HL3 2HL3 
CONECT      CL2    4 CL3  CL1 1HL2 2HL2 
CONECT      CL1    4 CL2  CAL 1HL1 2HL1 
CONECT      CAL    3 CL1  CAK  CAM 
CONECT      CAK    3 CAL  CAJ  CAB 
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    3 NAA  CAM  HAN 
CONECT      CAM    3 CAL  CAN  HAM 
CONECT     RU      6 NAD  NAA  NCL  NCA  NBL  NBA 
CONECT      NCL    3RU    CCK  CCG 
CONECT      CCK    3 NCL  CCJ  HCK 
CONECT      CCJ    3 CCK  CCI  HCJ 
CONECT      CCI    3 CCJ  CCH  HCI 
CONECT      CCG    3 NCL  CCH  CCF 
CONECT      CCH    3 CCI  CCG  HCH 
CONECT      CCF    3 CCG  CCE  NCA 
CONECT      CCE    3 CCF  CCD  HCE 
CONECT      CCD    3 CCE  CCC  HCD 
CONECT      CCC    3 CCD  CCB  HCC 
CONECT      CCB    3 CCC  NCA  HCB 
CONECT      NCA    3RU    CCF  CCB 
CONECT      NBL    3RU    CBK  CBG 
CONECT      CBK    3 NBL  CBJ  HBK 
CONECT      CBJ    3 CBK  CBI  HBJ 
CONECT      CBI    3 CBJ  CBH  HBI 
CONECT      CBG    3 NBL  CBH  CBF 
CONECT      CBH    3 CBI  CBG  HBH 
CONECT      CBF    3 CBG  CBE  NBA 
CONECT      CBE    3 CBF  CBD  HBE 
CONECT      CBD    3 CBE  CBC  HBD 
CONECT      CBC    3 CBD  CBB  HBC 
CONECT      CBB    3 CBC  NBA  HBB 
CONECT      NBA    3RU    CBF  CBB 
CONECT     3HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM2    1 CM2 
CONECT     3HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     1HM1    1 CM1 
CONECT      HNF    1 CNF 
CONECT      HNB    1 CNB 
CONECT      HNC    1 CNC 
CONECT      HND    1 CND 
CONECT     1HX6    1 CX6 
CONECT     2HX6    1 CX6 
CONECT     1HX5    1 CX5 
CONECT     2HX5    1 CX5 
CONECT     1HX4    1 CX4 
CONECT     2HX4    1 CX4 
CONECT     1HX3    1 CX3 
CONECT     2HX3    1 CX3 
CONECT     1HX2    1 CX2 
CONECT     2HX2    1 CX2 
CONECT     1HL6    1 CL6 
CONECT     2HL6    1 CL6 
CONECT     1HL5    1 CL5 
CONECT     2HL5    1 CL5 
CONECT     1HL4    1 CL4 
CONECT     2HL4    1 CL4 
CONECT     1HL3    1 CL3 
CONECT     2HL3    1 CL3 
CONECT     1HL2    1 CL2 
CONECT     2HL2    1 CL2 
CONECT     1HL1    1 CL1 
CONECT     2HL1    1 CL1 
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      HAM    1 CAM 
CONECT      HCK    1 CCK 
CONECT      HCJ    1 CCJ 
CONECT      HCI    1 CCI 
CONECT      HCH    1 CCH 
CONECT      HCE    1 CCE 
CONECT      HCD    1 CCD 
CONECT      HCC    1 CCC 
CONECT      HCB    1 CCB 
CONECT      HBK    1 CBK 
CONECT      HBJ    1 CBJ 
CONECT      HBI    1 CBI 
CONECT      HBH    1 CBH 
CONECT      HBE    1 CBE 
CONECT      HBD    1 CBD 
CONECT      HBC    1 CBC 
CONECT      HBB    1 CBB 
END
HET    11R            115
HETSYN     11R BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]
HETSYN   2 11R [3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~
HETSYN   3 11R N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]
HETSYN   4 11R RUTHENIUM
HETNAM     11R RUTHENIUM WIRE, 11 CARBON LINKER
FORMUL      11R    C51 H55 N7 O1 RU1

RESIDUE   120     31
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     3 C7  1HH2 2HH2 
CONECT      N3     3 C4   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  N5' 
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     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    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-
HETNAM   2 120 5-CARBOXAMIDINE
FORMUL      120    C13 H12 N5 O1 1+

RESIDUE   121     31
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     3 C7  1HH2 2HH2 
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' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4' HC5'  C6' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    2 C6'  HO6 
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC6    1 C6  
CONECT     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    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-
HETNAM   2 121 CARBOXAMIDINE
FORMUL      121    C13 H12 N5 O1 1+

RESIDUE   122     32
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     3 C7  1HH2 2HH2 
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' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
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     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    1 N2  
CONECT      HN4    1 N4  
CONECT     HC2'    1 C2' 
CONECT     HC3'    1 C3' 
CONECT     HC4'    1 C4' 
CONECT      HO6    1 O6' 
CONECT     HC5'    1 C5' 
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   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     3 C7  1HH2 2HH2 
CONECT      N3     3 C4   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2'  O3'  C4' 
CONECT      O3'    2 C3'  CM3 
CONECT      CM3    4 O3' 1H3' 2H3' 3H3' 
CONECT      C4'    3 C3' HC4'  C5' 
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     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    1 N2  
CONECT      HN3    1 N3  
CONECT     HC2'    1 C2' 
CONECT     1H3'    1 CM3 
CONECT     2H3'    1 CM3 
CONECT     3H3'    1 CM3 
CONECT     HC4'    1 C4' 
CONECT      HO6    1 O6' 
CONECT     HC5'    1 C5' 
END
HET    123             36
HETNAM     123 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-
HETNAM   2 123 CARBOXAMIDINE
FORMUL      123    C15 H15 N4 O2 1+

RESIDUE   124     33
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     3 C7  1HH2 2HH2 
CONECT      N3     3 C4   HN3  C8  
CONECT      C9     3 C5   C8   HC9 
CONECT      C8     3 N3   C9   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
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      HC9    1 C9  
CONECT     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    1 N2  
CONECT      HN3    1 N3  
CONECT     HC2'    1 C2' 
CONECT     HC3'    1 C3' 
CONECT     HC4'    1 C4' 
CONECT      HO6    1 O6' 
CONECT     HC5'    1 C5' 
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 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  CA* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
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   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  FC* 1HB* 2HB* 
CONECT      FC*    1 CB* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
END
HET    125             43
HETNAM     125 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
FORMUL      125    C12 H18 N2 O9 F1 P1

RESIDUE   126     61
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  CA* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
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   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  OC* 1HB* 2HB* 
CONECT      OC*    2 CB*  CD* 
CONECT      CD*    4 OC* 1HD* 2HD*  CE* 
CONECT      CE*    4 CD* 1HE* 2HE*  OF* 
CONECT      OF*    2 CE*  CG* 
CONECT      CG*    4 OF* 1HG* 2HG*  CH* 
CONECT      CH*    4 CG* 1HH* 2HH*  OI* 
CONECT      OI*    2 CH*  CK* 
CONECT      CK*    4 OI* 1HK* 2HK* 3HK* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     1HE*    1 CE* 
CONECT     2HE*    1 CE* 
CONECT     1HG*    1 CG* 
CONECT     2HG*    1 CG* 
CONECT     1HH*    1 CH* 
CONECT     2HH*    1 CH* 
CONECT     1HK*    1 CK* 
CONECT     2HK*    1 CK* 
CONECT     3HK*    1 CK* 
END
HET    126             61
HETNAM     126 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-
HETNAM   2 126 MONOPHOSPHATE
FORMUL      126    C17 H29 N2 O12 P1

RESIDUE   127     46
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  CA* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
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   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  OC* 1HB* 2HB* 
CONECT      OC*    2 CB*  ND* 
CONECT      ND*    3 OC* 1HD* 2HD* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 ND* 
CONECT     2HD*    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     62
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
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  N4F  C5F 
CONECT      C5F    3 C4F  H5F  C6F 
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    1 N4F 
CONECT      O5F    1 N4F 
CONECT      O6F    1 N6F 
CONECT      O7F    1 N6F 
CONECT      H3F    1 C3F 
CONECT      H5F    1 C5F 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    128             62
HETNAM     128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-
HETNAM   2 128 ADENINE-TRIPHOSPHATE
FORMUL      128    C16 H16 N8 O19 P3 1-

RESIDUE   129     18
CONECT      P      4 O1P  O2P  O3P  C4  
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C4     4 P    C3  1H4  2H4  
CONECT      C3     4 C4   N2  1H3  2H3  
CONECT      N2     3 C3   C1   O2  
CONECT      C1     3 N2   O1   H1  
CONECT      O1     1 C1  
CONECT      O2     2 N2   HO2 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     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      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
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  1H2M 2H2M 3H2M 
CONECT      CC     3 N6   OO   N   
CONECT      OO     1 CC  
CONECT      N      3 CC   H    CA  
CONECT      CA     4 N    HA   C    CB  
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  1HG2 2HG2 3HG2 
CONECT      H      1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      HB     1 CB  
CONECT      HG1    1 OG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN6    1 N6  
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
END
HET    12A             58
HETNAM     12A 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-
HETNAM   2 12A 5'-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 C10  C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4  CL   
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   HN1  C7  
CONECT      C7     3 N1   O1   C8  
CONECT      O1     1 C7  
CONECT      C8     3 C7   C9   C10 
CONECT      C9     3 C8   N4   N3  
CONECT      C10    3 C1   C8   N2  
CONECT      N2     3 C10  HN2  C11 
CONECT      C11    4 N2   H11  C18  C23 
CONECT      N3     3 C9   C12  HN3 
CONECT      C12    3 N3   C14  C13 
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 1H18 2H18  N5  
CONECT      N5     3 C18  C21  C19 
CONECT      C19    4 N5   C20 1H19 2H19 
CONECT      C20    4 C19  C23 1H20 2H20 
CONECT      C21    4 N5  1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C11  C20  C22  H23 
CONECT      HN1    1 N1  
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      HN3    1 N3  
CONECT      HN2    1 N2  
CONECT      H11    1 C11 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
END
HET    12C             52
HETNAM     12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-
HETNAM   2 12C BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
FORMUL      12C    C23 H22 N5 O1 CL1

RESIDUE   12H     39
CONECT      C1     4 C2   O13 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  O14  O15 
CONECT      O13    2 C1   H13 
CONECT      O14    1 C12 
CONECT      O15    2 C12  H15 
CONECT      H13    1 O13 
xxCONECT      H15    1 O15 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
END
HET    12H             39
HETNAM     12H 12-HYDROXYDODECANOIC ACID
FORMUL      12H    C12 H24 O3

RESIDUE   12M     22
CONECT      CAH    4 CAD 1HAH 2HAH 3HAH 
CONECT      CAD    4 CAH  CAA 1HAD 2HAD 
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 1HAF 2HAF 
CONECT      OAJ    2 CAF  HAJ 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     3HAH    1 CAH 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAC    1 CAC 
CONECT      HAG    1 CAG 
CONECT      HAI    1 CAI 
CONECT      HAE    1 CAE 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT      HAJ    1 OAJ 
END
HET    12M             22
HETNAM     12M (2-ETHYLPHENYL)METHANOL
FORMUL      12M    C9 H12 O1

RESIDUE   12P     87
CONECT      O37    2 H37  C36 
CONECT      C36    4 O37 1H36 2H36  C35 
CONECT      C35    4 C36 1H35 2H35  O34 
CONECT      O34    2 C35  C33 
CONECT      C33    4 O34 1H33 2H33  C32 
CONECT      C32    4 C33 1H32 2H32  O31 
CONECT      O31    2 C32  C30 
CONECT      C30    4 O31 1H30 2H30  C29 
CONECT      C29    4 C30 1H29 2H29  O28 
CONECT      O28    2 C29  C27 
CONECT      C27    4 O28 1H27 2H27  C26 
CONECT      C26    4 C27 1H26 2H26  O25 
CONECT      O25    2 C26  C24 
CONECT      C24    4 O25 1H24 2H24  C23 
CONECT      C23    4 C24 1H23 2H23  O22 
CONECT      O22    2 C23  C21 
CONECT      C21    4 O22 1H21 2H21  C20 
CONECT      C20    4 C21 1H20 2H20  O19 
CONECT      O19    2 C20  C18 
CONECT      C18    4 O19 1H18 2H18  C17 
CONECT      C17    4 C18 1H17 2H17  O16 
CONECT      O16    2 C17  C15 
CONECT      C15    4 O16 1H15 2H15  C14 
CONECT      C14    4 C15 1H14 2H14  O13 
CONECT      O13    2 C14  C12 
CONECT      C12    4 O13 1H12 2H12  C11 
CONECT      C11    4 C12 1H11 2H11  O10 
CONECT      O10    2 C11  C9  
CONECT      C9     4 O10 1H9  2H9   C8  
CONECT      C8     4 C9  1H8  2H8   O7  
CONECT      O7     2 C8   C6  
CONECT      C6     4 O7  1H6  2H6   C5  
CONECT      C5     4 C6  1H5  2H5   O4  
CONECT      O4     2 C5   C3  
CONECT      C3     4 O4  1H3  2H3   C2  
CONECT      C2     4 C3  1H2  2H2   O1  
CONECT      O1     2 C2   HO1 
CONECT      H37    1 O37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     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 1HAH 2HAH 3HAH 
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     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     3HAH    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   130     41
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     2 C7  1HH2 
CONECT      N3     3 C4   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' 2HC'  C3' 
CONECT      C3'    3 C2' 3HC'  C4' 
CONECT      C4'    3 C3' 4HC'  C5' 
CONECT      C5'    3 C4'  C6'  C1* 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    2 C6'  HO6 
CONECT      C1*    3 C5'  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      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC6    1 C6  
CONECT     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT      HN3    1 N3  
CONECT     2HC'    1 C2' 
CONECT     3HC'    1 C3' 
CONECT     4HC'    1 C4' 
CONECT      HO6    1 O6' 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT      H6*    1 C6* 
END
HET    130             41
HETNAM     130 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-
HETNAM   2 130 CARBOXAMIDINE
FORMUL      130    C20 H16 N4 O1

RESIDUE   132     43
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1  CL2   C3  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     3 C7  1HH2 2HH2 
CONECT      N3     3 C4   HN3  C8  
CONECT      C9     3 C5   C8   HC9 
CONECT      C8     3 N3   C9   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1'  C3' 2HC' 
CONECT      C3'    3 C2' 3HC'  C4' 
CONECT      C4'    3 C3' 4HC'  C5' 
CONECT      C5'    3 C4'  C6'  C1* 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    2 C6'  HO6 
CONECT      C1*    3 C5'  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     CL2     1 C2  
CONECT      HC3    1 C3  
CONECT      HC6    1 C6  
CONECT      HC9    1 C9  
CONECT     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    1 N2  
CONECT      HN3    1 N3  
CONECT     2HC'    1 C2' 
CONECT     3HC'    1 C3' 
CONECT     4HC'    1 C4' 
CONECT      HO6    1 O6' 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT      H6*    1 C6* 
END
HET    132             43
HETNAM     132 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-
HETNAM   2 132 CARBOXAMIDINE
FORMUL      132    C21 H17 N3 O1 CL1 1+

RESIDUE   133     44
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   F2   C3  
CONECT      F2     1 C2  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     2 C7  1HH2 
CONECT      N3     3 C4   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' 2HC'  C3' 
CONECT      C3'    3 C2' 3HC'  C4' 
CONECT      C4'    3 C3' 4HC'  C5' 
CONECT      C5'    3 C4'  C6'  O5' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    2 C6' 6HO' 
CONECT      O5'    2 C5'  C10 
CONECT      C10    4 O5' 1H10 2H10  C20 
CONECT      C20    4 C10  H20  C30  C40 
CONECT      C30    4 C20 1H30 2H30 3H30 
CONECT      C40    4 C20 1H40 2H40 3H40 
CONECT      HC3    1 C3  
CONECT      HC6    1 C6  
CONECT     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT      HN3    1 N3  
CONECT     2HC'    1 C2' 
CONECT     3HC'    1 C3' 
CONECT     4HC'    1 C4' 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H20    1 C20 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     6HO'    1 O6' 
END
HET    133             44
HETNAM     133 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-
HETNAM   2 133 BENZOIMIDAZOLE-5-CARBOXAMIDINE
FORMUL      133    C18 H19 N4 O2 F1

RESIDUE   134     52
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   F2   C3  
CONECT      F2     1 C2  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     2 C7  1HH2 
CONECT      N3     3 C4   HN3  C8  
CONECT      CN4    3 C5   HN4  C8  
CONECT      C8     3 N3   CN4  C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' 2HC'  C3' 
CONECT      C3'    3 C2' 3HC'  C4' 
CONECT      C4'    3 C3' 4HC'  C5' 
CONECT      C5'    3 C4'  C6'  O5' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    2 C6' 6HO' 
CONECT      O5'    2 C5'  C6* 
CONECT      C1*    4 C2*  C6*  CM   H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4* 1H3* 2H3* 
CONECT      C4*    4 C3*  C5* 1H4* 2H4* 
CONECT      C5*    4 C4*  C6* 1H5* 2H5* 
CONECT      C6*    4 O5'  C1*  C5*  H6* 
CONECT      CM     4 C1* 1HM  2HM  3HM  
CONECT      HC3    1 C3  
CONECT      HC6    1 C6  
CONECT     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN4    1 CN4 
CONECT     2HC'    1 C2' 
CONECT     3HC'    1 C3' 
CONECT     4HC'    1 C4' 
CONECT     6HO'    1 O6' 
CONECT      H6*    1 C6* 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
END
HET    134             52
HETNAM     134 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-
HETNAM   2 134 PHENYL]-1H-INDOLE-5-CARBOXAMIDINE
FORMUL      134    C22 H24 N3 O2 F1

RESIDUE   135     32
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   N3  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C1   N1   N2  
CONECT      N1     3 C7  1HH1 2HH1 
CONECT      N2     2 C7  1HH2 
CONECT      N3     3 C4   HN3  C8  
CONECT      C8     3 N3   O8   C9  
CONECT      O8     1 C8  
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
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     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    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   H3   C4  
CONECT      C4     3 C3   C5   N3  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C1   N1   N2  
CONECT      N1     3 C7  1HH1 2HH1 
CONECT      N2     2 C7  1HH2 
CONECT      N3     3 C4   HN3  C8  
CONECT      C8     3 N3   O8   C9  
CONECT      O8     1 C8  
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  C21  C12 
CONECT      C21    4 C11 1H21 2H21 3H21 
CONECT      C12    3 C11  H12  C13 
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     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT      HN3    1 N3  
CONECT      H10    1 C10 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    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-
HETNAM   2 136 METHYL-BENZAMIDE
FORMUL      136    C15 H13 N3 O2 CL1 I1

RESIDUE   137     41
CONECT      P      4 O1P  O2P  O3P  O5' 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4' 4HO' 
CONECT      C3'    4 C4'  O3'  C2'  H3' 
CONECT      O3'    2 C3' 3HO' 
CONECT      C2'    4 C3'  O2'  C1'  H2' 
CONECT      O2'    2 C2' 2HO' 
CONECT      C1'    4 C2'  NH  1H1' 2H1' 
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     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT     4HO'    1 O4' 
CONECT      H3'    1 C3' 
CONECT     3HO'    1 O3' 
CONECT      H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      HNH    1 NH  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
xxCONECT      HO7    1 O71 
END
HET    137             41
HETNAM     137 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-
HETNAM   2 137 PHOSPHATE
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  1HA2 2HA2 
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 1H9  2H9  
CONECT      C10    4 C9   OA2  CA1  C14 
CONECT      OA2    2 C10  HA2 
CONECT      CA1    4 C10  N18 1HA1 2HA1 
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
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 1H27 2H27 
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 1H19 2H19 
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 
xxCONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE1    1 OE1 
CONECT      H      1 N   
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HA2    1 OA2 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      HO4    1 O4  
CONECT     1HA2    1 NA2 
CONECT     2HA2    1 NA2 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT      H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H21    1 N21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      HO3    1 O23 
CONECT      H24    1 C24 
CONECT      HO5    1 O24 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
xxCONECT      HO0    1 O30 
xxCONECT      HO1    1 O31 
END
HET    138             89
HETNAM     138 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-
HETNAM   2 138 [GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY
HETNAM   3 138 -QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE
FORMUL      138    C30 H37 N6 O15 P1

RESIDUE   139     67
CONECT      PA     4 O1A  O2A O5*A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT     O5*A    2 PA  C5*A 
CONECT      PB     4 O1B  O2B  O3A O3*U 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PA   PB  
CONECT      N9A    3 C4A  C8A C1*A 
CONECT      C4A    3 N9A  N3A  C5A 
CONECT      N3A    2 C4A  C2A 
CONECT      C2A    3 N3A  N1A  H2A 
CONECT      N1A    3 C2A  C6A  H1A 
CONECT      C6A    3 N1A  N6A  C5A 
CONECT      N6A    3 C6A 1H6A 2H6A 
CONECT      C5A    3 C4A  C6A  N7A 
CONECT      N7A    2 C5A  C8A 
CONECT      C8A    3 N9A  N7A  H8A 
CONECT     C5*A    4O5*A C4*A 1HA5 2HA5 
CONECT     C4*A    4C5*A O4*A C3*A H4*A 
CONECT     O4*A    2C4*A C1*A 
CONECT     C1*A    4 N9A O4*A C2*A H1*A 
CONECT     C2*A    4C1*A O2*A C3*A H2*A 
CONECT     O2*A    2C2*A 2H*A 
CONECT     C3*A    4C4*A C2*A O3*A H3*A 
CONECT     O3*A    2C3*A 3H*A 
CONECT     O5*U    2C5*U 5H*U 
CONECT     C5*U    4O5*U C4*U 1HU5 2HU5 
CONECT     C4*U    4C5*U O4*U C3*U H4*U 
CONECT     O4*U    2C4*U C1*U 
CONECT     C1*U    4O4*U C2*U  N1U H1*U 
CONECT     C2*U    4C1*U C3*U 1HU2 2HU2 
CONECT     C3*U    4C4*U C2*U O3*U H3*U 
CONECT     O3*U    2 PB  C3*U 
CONECT      N1U    3C1*U  C6U  C2U 
CONECT      C6U    3 N1U  C5U  H6U 
CONECT      C2U    3 N1U  O2U  N3U 
CONECT      O2U    1 C2U 
CONECT      N3U    2 C2U  C4U 
CONECT      C4U    3 N3U  O4U  C5U 
CONECT      O4U    1 C4U 
CONECT      C5U    3 C6U  C4U  H5U 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H1A    1 N1A 
CONECT      H2A    1 C2A 
CONECT      H8A    1 C8A 
CONECT     H1*A    1C1*A 
CONECT     H2*A    1C2*A 
CONECT     2H*A    1O2*A 
CONECT     H3*A    1C3*A 
CONECT     3H*A    1O3*A 
CONECT     H4*A    1C4*A 
CONECT     1HA5    1C5*A 
CONECT     2HA5    1C5*A 
CONECT     5H*U    1O5*U 
CONECT     1HU5    1C5*U 
CONECT     2HU5    1C5*U 
CONECT     H4*U    1C4*U 
CONECT     H1*U    1C1*U 
CONECT     1HU2    1C2*U 
CONECT     2HU2    1C2*U 
CONECT     H3*U    1C3*U 
CONECT      H5U    1 C5U 
CONECT      H6U    1 C6U 
END
HET    139             67
HETNAM     139 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER
HETNAM   2 139 WITH 2'-DEOXYURIDINE
FORMUL      139    C19 H25 N7 O14 P2

RESIDUE   13A     33
CONECT      O21    1 S16 
CONECT      S16    4 O21  N17  O20  N15 
CONECT      O20    1 S16 
CONECT      N17    3 S16  C18  H17 
CONECT      C18    3 N17  C13  O19 
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   C2   O6   H3  
CONECT      O6     2 C3   HO6 
CONECT      C2     4 O1   C3   C8   H2  
CONECT      C8     4 C2   O9  1H8  2H8  
CONECT      O9     2 C8   HO9 
CONECT      HO9    1 O9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      HO7    1 O7  
CONECT      H3     1 C3  
CONECT      HO6    1 O6  
CONECT      H11    1 C11 
CONECT      H17    1 N17 
CONECT      H15    1 N15 
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,
HETNAM   3 13A 2,6]THIADIAZIN-4S-ONE
FORMUL      13A    C9 H12 N4 O7 S1

RESIDUE   13D     15
CONECT      CA     4 CB   NAA 1HAC 2HAC 
CONECT      CB     4 CA   CC  1HBC 2HBC 
CONECT      CC     4 CB   ND  1HCC 2HCC 
CONECT      ND     3 CC  1HDN 2HDN 
CONECT      NAA    3 CA  1HAA 2HAA 
CONECT     1HAC    1 CA  
CONECT     2HAC    1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HDN    1 ND  
CONECT     2HDN    1 ND  
END
HET    13D             15
HETNAM     13D 1,3-DIAMINOPROPANE
FORMUL      13D    C3 H10 N2

RESIDUE   13P     17
CONECT      P      4 O1   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O1     2 P    C1  
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     3 C1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
END
HET    13P             17
HETNAM     13P 1,3-DIHYDROXYACETONEPHOSPHATE
FORMUL      13P    C3 H7 O6 P1

RESIDUE   13R     54
CONECT      C1     3 C2   O19  O20 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    4 C12  C14  O21 1H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O19    1 C1  
CONECT      O20    2 C1  1H20 
CONECT      O21    2 C13  O22 
CONECT      O22    2 O21 1H22 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H20    1 O20 
CONECT     1H22    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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    4 C12  C14  O21 1H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O19    1 C1  
CONECT      O20    2 C1  1H20 
CONECT      O21    2 C13  O22 
CONECT      O22    2 O21 1H22 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H20    1 O20 
CONECT     1H22    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   C27  C11  H10 
CONECT      C11    3 O7   C10  C12 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15  C28  H14 
CONECT      C15    3 O9   C14  C16 
CONECT      C16    4 C15  C29  C17  H16 
CONECT      C17    4 O10  C16  C18  H17 
CONECT      C18    4 C17  C19  O11  C30 
CONECT      C19    4 C18  O11  C20  H19 
CONECT      C20    4 C19  C31  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 C4  1H24 2H24 3H24 
CONECT      C25    4 C6  1H25 2H25 3H25 
CONECT      C26    4 C8  1H26 2H26 3H26 
CONECT      C27    4 C10 1H27 2H27 3H27 
CONECT      C28    4 C14 1H28 2H28 3H28 
CONECT      C29    4 O1   C16 1H29 2H29 
CONECT      C30    4 C18 1H30 2H30 3H30 
CONECT      C31    4 C20 1H31 2H31 3H31 
CONECT      C32    4 O4  1H32 2H32 3H32 
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    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     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
END
HET    13T             92
HETNAM     13T 13-DEOXYTEDANOLIDE
FORMUL      13T    C32 H50 O10

RESIDUE   140     57
CONECT      C1     3 O1   O2   C2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   N   1H2  2H2  
CONECT      N      3 C2   C3   HN  
CONECT      C3     3 N    O3   C4  
CONECT      O3     1 C3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN     1 N   
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    140             57
HETSYN     140 N-HEXADECANOYLGLYCINE
HETNAM     140 N-PALMITOYLGLYCINE
FORMUL      140    C18 H35 N1 O3

RESIDUE   141     13
CONECT      O6     1 C6  
CONECT      C6     3 O6   C5   N1  
CONECT      C5     3 C6   C7   C4  
CONECT      C7     3 C5   N8   H7  
CONECT      N8     2 C7   N9  
CONECT      N9     2 N8   C4  
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   H1  
CONECT      H7     1 C7  
CONECT      H1     1 N1  
END
HET    141             13
HETNAM     141 PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIONE
FORMUL      141    C5 H2 N4 O2

RESIDUE   142     30
CONECT      NN     3 N    CA   HNN 
CONECT      N      3 NN  1HN  2HN  
CONECT      CA     4 NN   CB   CB1  C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CB1    4 CA  1HB1 2HB1 3HB1 
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 
xxCONECT      HOX    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HNN    1 NN  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HE1    1 OE1 
CONECT      HH     1 OH  
END
HET    142             30
HETSYN     142 KINSON, 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-
HETSYN   2 142 PROPIONIC ACID
HETNAM     142 CARBIDOPA
FORMUL      142    C10 H14 N2 O4

RESIDUE   143     30
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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  1HI  2HI  
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      HN2    1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD     1 CD  
CONECT      HE     1 CE  
CONECT      HX     1 NX  
CONECT      HI     1 CI  
CONECT     1HI     1 NI  
CONECT     2HI     1 NI  
xxCONECT      HJ1    1 OJ1 
END
HET    143             30
HETSYN     143 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-
HETSYN   2 143 ISOXAZOL-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   1H1  2H1  3H1  
CONECT      N      4 C1   C2   C3   C4  
CONECT      C2     4 N    O2  1H2  2H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 N    O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 N    O4  1H4  2H4  
CONECT      O4     2 C4   HO4 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     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
HETNAM     145 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE
FORMUL      145    C12 H15 N1 O8

RESIDUE   146    106
CONECT      C1     3 N2   N7   O1  
CONECT      C2     4 N2   C20 1H2  2H2  
CONECT      C3     4 N2   C4   C31  H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   N7   C61  H6  
CONECT      C7     4 N7   C70 1H7  2H7  
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  N3  
CONECT      C9     3 C29  C11  H9  
CONECT      C11    3 C9   C13  H11 
CONECT      C13    3 C11  C14  H13 
CONECT      C14    3 C13  C28  H14 
CONECT      C28    3 C14  N27  C29 
CONECT      C29    3 C9   C28  N3  
CONECT      C31    4 C3   C32 1H31 2H31 
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 1H61 2H61 
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  N77  C79 
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 7HN7 
CONECT      O1     1 C1  
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C5   HO5 
CONECT      O26    1 C26 
CONECT      O76    1 C76 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H61    1 C61 
CONECT     2H61    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     7HN7    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-
HETNAM   2 146 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-
HETNAM   3 146 DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-
HETNAM   4 146 BENZIMIDAZOL-2-YLBENZAMIDE]
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  1H6  2H6  
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'  N1'  C5' 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H3'    1 C3' 
CONECT      H2'    1 C2' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    147             36
HETNAM     147 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE
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  1H2  2H2  
CONECT      C3     4 O2   C1  1H3  2H3  
CONECT      C4     4 O3   C1  1H4  2H4  
CONECT      C5     4 N1   C6  1H5  2H5  
CONECT      C6     4 O4   C5  1H6  2H6  
CONECT      C7     4 N1   C8  1H7  2H7  
CONECT      C8     4 O5   C7  1H8  2H8  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    148             33
HETNAM     148 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-
HETNAM   2 148 PROPANE-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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    149             22
HETNAM     149 D-GALCTOPYRANOSYL-1-ON
FORMUL      149    C6 H10 O6

RESIDUE   14A     54
CONECT      N1     2 HN1  C2  
CONECT      C2     3 N1   N3   N4  
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      N4     3 C2   HN4  O5  
CONECT      O5     2 N4   C6  
CONECT      C6     4 O5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   O9  
CONECT      O9     2 C8   C10 
CONECT      C10    3 O9   C11  C15 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11 CL16  C13 
CONECT      C13    3 C12  H13  C14 
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 1H20 2H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21 1H22 2H22 
CONECT      C23    4 N19  H23  C27  C24 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C23  C26 1H27 2H27 
CONECT      HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN4    1 N4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
END
HET    14A             54
HETNAM     14A N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-
HETNAM   2 14A CYCLOPENTYLBENZAMIDE
FORMUL      14A    C19 H27 N4 O3 CL1

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  1H7  2H7  
CONECT      N8     3 C7   C9   H8  
CONECT      C9     3 N8   C10  N11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      N11    2 C9   H11 
CONECT      C12    4 C3   N13 1H12 2H12 
CONECT      N13    3 C12 1H13 2H13 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H8     1 N8  
CONECT      H11    1 N11 
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
END
HET    14W             28
HETNAM     14W N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
FORMUL      14W    C10 H15 N3

RESIDUE   150     22
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      N2     3 C2  1HN2 2HN2 
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  1H7  2H7  3H7  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
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 1H26 2H26 
CONECT      C28    4 C26  C29 1H28 2H28 
CONECT      C29    4 C28  N2   C8   H29 
CONECT      N2     3 C29  S1   H2  
CONECT      S1     4 N2   C3   O1   O2  
CONECT      C3     4 S1  1H3C 2H3C 3H3C 
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 1H1C 2H1C 3H1C 
CONECT      C17    4 C27 1H17 2H17 3H17 
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  1H9C 2H9C 
CONECT      N4     3 C9   C11  C12 
CONECT      C11    4 N4   C13 1H11 2H11 
CONECT      C13    4 C11  C14 1H13 2H13 
CONECT      C14    4 C13  C12 1H14 2H14 
CONECT      C12    4 N4   C14 1H12 2H12 
CONECT      O51    2 C30  HO' 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H8     1 C8  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT      H2     1 N2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     3H3C    1 C3  
CONECT      H7     1 C7  
CONECT      H27    1 C27 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H6     1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
xxCONECT      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}
HETNAM   3 151 PYRROLIDIN-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  1H2  2H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     4 C4   C5A  C5B  C5C 
CONECT      C5A    4 N5  1H5A 2H5A 3H5A 
CONECT      C5B    4 N5  1H5B 2H5B 3H5B 
CONECT      C5C    4 N5  1H5C 2H5C 3H5C 
CONECT      H1B    1 O1B 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     3H5B    1 C5B 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     3H5C    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 1H16 2H16 
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 1H23 2H23 
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  
xxCONECT      HO5    1 O5  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    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-
HETNAM   2 153 BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID
FORMUL      153    C24 H18 N1 O3 CL2 F3

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 1H16 2H16 
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 1H23 2H23 
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  
xxCONECT      HO5    1 O5  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    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-
HETNAM   2 154 DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID
FORMUL      154    C29 H21 N1 O4 CL2 S1

RESIDUE   155     53
CONECT      N18    2 H18  C17 
CONECT      C17    3 N18  N19  C12 
CONECT      N19    3 C17 1H19 2H19 
CONECT      C12    3 C17  C13  C11 
CONECT      C13    3 C12  H13  C4  
CONECT      C4     3 C13  C5   C3  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C1  
CONECT      C1     3 C6   C2   C20 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C4   C2   C10 
CONECT      C10    3 C3   H10  C11 
CONECT      C11    3 C12  C10  H11 
CONECT      C20    3 C1   O21  N22 
CONECT      O21    1 C20 
CONECT      N22    3 C20  H22  C23 
CONECT      C23    3 N22  C28  C24 
CONECT      C28    3 C23  H28  C27 
CONECT      C27    3 C28  C26  C35 
CONECT      C26    3 C27  C25  C32 
CONECT      C25    3 C26  H25  C24 
CONECT      C24    3 C23  C25  H24 
CONECT      C32    4 C26 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  N34 
CONECT      N34    2 C33  C35 
CONECT      C35    3 C27  N34  C40 
CONECT      C40    4 C35  H40  C41  C45 
CONECT      C41    4 C40 1H41 2H41 3H41 
CONECT      C45    4 C40 1H45 2H45 3H45 
CONECT      H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    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     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
END
HET    155             53
HETSYN     155 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)
HETSYN   2 155 CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
HETNAM     155 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-
HETNAM   2 155 DIHYDROISOQUINOLIN-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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
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 1H21 2H21 3H21 
CONECT      C22    4 C14 1H22 2H22 3H22 
CONECT      C23    4 C17 1H23 2H23 3H23 
CONECT      C24    4 C17 1H24 2H24 3H24 
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      O3     1 C10 
xxCONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    156             53
HETNAM     156 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-
HETNAM   2 156 NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID
FORMUL      156    C24 H26 O3

RESIDUE   157     38
CONECT      C1     4 C2   C16 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   N6   N7  
CONECT      N6     3 C5  1HN6 2HN6 
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 1H11 2H11 
CONECT      C12    4 C10  C11 1H12 2H12 
CONECT      C13    4 O9   C10  C14  H13 
CONECT      C14    4 C11  C13 1H14 2H14 
CONECT      C16    4 C1   C10  C15  H16 
CONECT      C15    3 O8   C16  H15 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HN7    1 N7  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    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  1H6  2H6  
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  1H1  2H1  3H1  
CONECT      C9     4 C3   C10 1H9  2H9  
CONECT      C10    3 C9   O11  O12 
CONECT      O11    1 C10 
CONECT      O12    2 C10  H12 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
xxCONECT      H12    1 O12 
CONECT      H4     1 N4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 S7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
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  1H5  2H5  
CONECT      C4     4 C5   S1  1H4  2H4  
CONECT      S1     2 C4   HS1 
CONECT      HS1    1 S1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H1     1 N1  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      HO3    1 O3  
CONECT      HO5    1 O5  
END
HET    159             28
HETNAM     159 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
FORMUL      159    C9 H11 N1 O5 S2

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 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  N22 1H21 2H21 
CONECT      N22    3 C21  C23  C27 
CONECT      C23    4 N22  C24 1H23 2H23 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      N25    3 C24  C28  C26 
CONECT      C28    4 N25  C35 1H28 2H28 
CONECT      C35    4 C28  C36 1H35 2H35 
CONECT      C36    4 C35  N37 1H36 2H36 
CONECT      N37    3 C36 1H37 2H37 
CONECT      C26    4 N25  C27 1H26 2H26 
CONECT      C27    4 N22  C26 1H27 2H27 
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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
END
HET    15B             74
HETNAM     15B N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-
HETNAM   2 15B NITRO-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE
FORMUL      15B    C23 H37 N5 O9

RESIDUE   15M     67
CONECT      C1     3 N    O1   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C12  H8  
CONECT      C9     4 C8   O9   C10  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  O11  C12  H11 
CONECT      C12    4 C8   C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    4 C14  O15  C16  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C23  C19 
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 1H24 2H24 3H24 
CONECT      C25    4 C24  N   1H25 2H25 
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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      HN     1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HO9    1 O9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H1     1 O11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H2     1 O15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
END
HET    15M             67
HETSYN     15M BIMATOPROST
HETNAM     15M (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-
HETNAM   2 15M HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-
HETNAM   3 15M 5-ENAMIDE
FORMUL      15M    C25 H37 N1 O4

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  1H10 2H10 
CONECT      O5     2 C10  C11 
CONECT      C11    4 O5   C12 1H11 2H11 
CONECT      C12    4 C11  O6  1H12 2H12 
CONECT      O6     2 C12  C13 
CONECT      C13    4 O6   C14 1H13 2H13 
CONECT      C14    4 C13  O7  1H14 2H14 
CONECT      O7     2 C14  C15 
CONECT      C15    4 O7   C16 1H15 2H15 
CONECT      C16    4 C15  O8  1H16 2H16 
CONECT      O8     2 C16  C17 
CONECT      C17    4 O8   C18 1H17 2H17 
CONECT      C18    4 C17  O9  1H18 2H18 
CONECT      O9     2 C18  C19 
CONECT      C19    4 O9   C20 1H19 2H19 
CONECT      C20    4 C19  O10 1H20 2H20 
CONECT      O10    2 C20  C21 
CONECT      C21    4 O10  C22 1H21 2H21 
CONECT      C22    4 C21  O11 1H22 2H22 
CONECT      O11    2 C22  C23 
CONECT      C23    4 O11  C24 1H23 2H23 
CONECT      C24    4 C23  O12 1H24 2H24 
CONECT      O12    2 C24  C25 
CONECT      C25    4 O12  C26 1H25 2H25 
CONECT      C26    4 C25  O13 1H26 2H26 
CONECT      O13    2 C26  C27 
CONECT      C27    4 O13  C28 1H27 2H27 
CONECT      C28    4 C27  O14 1H28 2H28 
CONECT      O14    2 C28  C29 
CONECT      C29    4 O14  C30 1H29 2H29 
CONECT      C30    4 C29  O15 1H30 2H30 
CONECT      O15    2 C30  C31 
CONECT      C31    4 O15  C32 1H31 2H31 
CONECT      C32    4 C31  O16 1H32 2H32 
CONECT      O16    2 C32  C33 
CONECT      C33    4 O16  C34 1H33 2H33 
CONECT      C34    4 C33  O17 1H34 2H34 
CONECT      O17    2 C34  C35 
CONECT      C35    4 O17  C36 1H35 2H35 
CONECT      C36    4 C35  O18 1H36 2H36 
CONECT      O18    2 C36  C37 
CONECT      C37    4 O18  C38 1H37 2H37 
CONECT      C38    4 C37  O19 1H38 2H38 
CONECT      O19    2 C38  C39 
CONECT      C39    4 O19  C40 1H39 2H39 
CONECT      C40    4 C39  O20 1H40 2H40 
CONECT      O20    2 C40  C41 
CONECT      C41    4 O20  C42 1H41 2H41 
CONECT      C42    4 C41  O21 1H42 2H42 
CONECT      O21    2 C42  C43 
CONECT      C43    4 O21  C44 1H43 2H43 
CONECT      C44    4 C43  O22 1H44 2H44 
CONECT      O22    2 C44  C45 
CONECT      C45    4 O22  C46 1H45 2H45 
CONECT      C46    4 C45  O23 1H46 2H46 
CONECT      O23    2 C46  C47 
CONECT      C47    4 O23  C48 1H47 2H47 
CONECT      C48    4 C47  O24 1H48 2H48 
CONECT      O24    2 C48  C49 
CONECT      C49    4 O24  C50 1H49 2H49 
CONECT      C50    4 C49  O25 1H50 2H50 
CONECT      O25    2 C50  C51 
CONECT      C51    4 O25  C52 1H51 2H51 
CONECT      C52    4 C51  O26 1H52 2H52 
CONECT      O26    2 C52  C53 
CONECT      C53    4 O26  C54 1H53 2H53 
CONECT      C54    4 C53  O27 1H54 2H54 
CONECT      O27    2 C54  C55 
CONECT      C55    4 O27  C56 1H55 2H55 
CONECT      C56    4 C55  O28 1H56 2H56 
CONECT      O28    2 C56  C57 
CONECT      C57    4 O28  C58 1H57 2H57 
CONECT      C58    4 C57  O29 1H58 2H58 
CONECT      O29    2 C58  C59 
CONECT      C59    4 O29  C60 1H59 2H59 
CONECT      C60    4 C59  O30 1H60 2H60 
CONECT      O30    2 C60  C61 
CONECT      C61    4 O30  C62 1H61 2H61 
CONECT      C62    4 C61  O31 1H62 2H62 
CONECT      O31    2 C62  C63 
CONECT      C63    4 O31  C64 1H63 2H63 
CONECT      C64    4 C63  O32 1H64 2H64 
CONECT      O32    2 C64  C65 
CONECT      C65    4 O32  C66 1H65 2H65 
CONECT      C66    4 C65  O33 1H66 2H66 
CONECT      O33    2 C66  C67 
CONECT      C67    4 O33  C68 1H67 2H67 
CONECT      C68    4 C67  O34 1H68 2H68 
CONECT      O34    2 C68  CM  
CONECT      CM     4 O34 1HCM 2HCM 3HCM 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     1HCM    1 CM  
CONECT     2HCM    1 CM  
CONECT     3HCM    1 CM  
END
HET    15P            244
HETSYN     15P PEG 1500
HETNAM     15P POLYETHYLENE GLYCOL (N=34)
FORMUL      15P    C69 H140 O35

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 1H25 2H25 3H25 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C19  C22  H23 
CONECT      N17    3 C18  C16  H17 
CONECT      C16    4 N17  C15 1H16 2H16 
CONECT      C15    4 C16  S14 1H15 2H15 
CONECT      S14    2 C15  S13 
CONECT      S13    2 S14  C12 
CONECT      C12    4 S13  C8  1H12 2H12 
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  1H1  2H1  3H1  
CONECT      C29    4 C3   C30 1H29 2H29 
CONECT      C30    3 C29  O31  O32 
CONECT      O31    2 C30  H31 
CONECT      O32    1 C30 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 N4  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 N17 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
xxCONECT      H31    1 O31 
END
HET    160             59
HETNAM     160 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-
HETNAM   2 160 AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-
HETNAM   3 160 4-OXO-PENTANOIC ACID
FORMUL      160    C20 H24 N2 O8 S5

RESIDUE   161     52
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   O24  C3  
CONECT      O24    1 C2  
CONECT      C3     4 C2   C25  N4   H3  
CONECT      C25    4 C3   C26 1H25 2H25 
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 1H12 2H12 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 N4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 N13 
CONECT      H16    1 C16 
xxCONECT      H32    1 O32 
CONECT      H23    1 O23 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
xxCONECT      H28    1 O28 
END
HET    161             52
HETNAM     161 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-
HETNAM   2 161 BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID
FORMUL      161    C20 H20 N2 O9 S1

RESIDUE   162     65
CONECT      N      2 C    H   
CONECT      C      3 N    N1   C1  
CONECT      N1     3 C   1H1  2H1  
CONECT      C1     3 C    N2   C4  
CONECT      N2     3 C1   C2   C3  
CONECT      C2     4 N2  1H2  2H2  3H2  
CONECT      C3     3 N2   C5   H3  
CONECT      C4     3 C1   C5   H4  
CONECT      C5     3 C3   C4   C6  
CONECT      C6     4 C5   N3  1H6  2H6  
CONECT      N3     3 C6   C7   HN3 
CONECT      C7     3 N3   O    C8  
CONECT      O      1 C7  
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 C8   C11  C12 
CONECT      C12    3 N4   O1   C13 
CONECT      O1     1 C12 
CONECT      C13    4 C12  C14  N5   H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  C20  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C15  C19 1H20 2H20 
CONECT      N5     3 C13  C21  H5  
CONECT      C21    4 N5   C22 1H21 2H21 
CONECT      C22    3 C21  O2   O3  
CONECT      O2     2 C22  HO2 
CONECT      O3     1 C22 
CONECT      H      1 N   
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H5     1 N5  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
xxCONECT      HO2    1 O2  
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-
HETNAM   3 162 ETHYLAMINO)-ACETIC ACID
FORMUL      162    C23 H32 N6 O4

RESIDUE   163     65
CONECT      N      2 C    H   
CONECT      C      3 N    N1   C1  
CONECT      N1     3 C   1H1  2H1  
CONECT      C1     3 C    N2   C3  
CONECT      N2     3 C1   C2   C5  
CONECT      C2     4 N2  1H2  2H2  3H2  
CONECT      C3     3 C1   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 N2   C4   C6  
CONECT      C6     4 C5   N3  1H6  2H6  
CONECT      N3     3 C6   C7   HN3 
CONECT      C7     3 N3   O    C8  
CONECT      O      1 C7  
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 C8   C11  C12 
CONECT      C12    3 N4   O1   C13 
CONECT      O1     1 C12 
CONECT      C13    4 C12  C14  N5   H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  C20  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C15  C19 1H20 2H20 
CONECT      N5     3 C13  C21  H5  
CONECT      C21    4 N5   C22 1H21 2H21 
CONECT      C22    3 C21  O2   O3  
CONECT      O2     2 C22  HO2 
CONECT      O3     1 C22 
CONECT      H      1 N   
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H5     1 N5  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
xxCONECT      HO2    1 O2  
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-
HETNAM   3 163 ETHYLAMINO)-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 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  O5   O4  
CONECT      O5     2 C11  HO5 
CONECT      O4     1 C11 
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO9    1 O9  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      HO5    1 O5  
END
HET    164             29
HETNAM     164 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE
HETNAM   2 164 CARBOXYLIC ACID
FORMUL      164    C11 H12 O6

RESIDUE   165     74
CONECT      N19    3 C23  C18  C20 
CONECT      C23    4 N19  C24  H23  C22 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 C22  C20 1H21 2H21 
CONECT      C20    4 N19  C21 1H20 2H20 
CONECT      C24    3 C23  N25  O39 
CONECT      O39    1 C24 
CONECT      N25    3 C24  C26  H25 
CONECT      C26    3 N25  C27  C31 
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 1H35 2H35 
CONECT      N32    2 C33  C29 
CONECT      C29    3 C30  N32  C28 
CONECT      C28    3 C29  H28  C27 
CONECT      C27    3 C26  C28  H27 
CONECT      C18    3 N19  O38  C10 
CONECT      O38    1 C18 
CONECT      C10    4 C18  H10  N9   C11 
CONECT      N9     3 C10  HN9  S8  
CONECT      S8     4 N9   O36  O37  C7  
CONECT      O36    1 S8  
CONECT      O37    1 S8  
CONECT      C7     4 S8  1H7  2H7   C5  
CONECT      C5     3 C7   C4   C6  
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      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11  H12  C13  C17 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C12  C16 1H17 2H17 
CONECT     1H35    1 N35 
CONECT     2H35    1 N35 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H25    1 N25 
CONECT      H23    1 C23 
CONECT      H10    1 C10 
CONECT      HN9    1 N9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H31    1 C31 
END
HET    165             74
HETNAM     165 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-
HETNAM   2 165 BENZOTHIAZOL-6-YL)PROLINAMIDE
FORMUL      165    C28 H35 N5 O4 S2

RESIDUE   166     54
CONECT      C1     4 C2   C16 2H1  1H1  
CONECT      C2     4 C1   C3  2H2  1H2  
CONECT      C3     4 C2   C4  2H3  1H3  
CONECT      C4     4 C3   C5  2H4  1H4  
CONECT      C5     3 C4   N6   N7  
CONECT      N6     3 C5  2H6  1H6  
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 2H14 1H14 
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     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT      H9     1 O9  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    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      H8A    1 O8A 
CONECT      H54    1 O54 
CONECT      H16    1 C16 
CONECT     2H6     1 N6  
CONECT     1H6     1 N6  
CONECT      HN7    1 N7  
END
HET    166             54
HETSYN     166 GR166081
HETNAM     166 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-
HETNAM   2 166 INDAN-1-YL]-HEXANOIC ACID
FORMUL      166    C22 H26 N2 O4

RESIDUE   167     57
CONECT      C1     4 C2   C16 2H1  1H1  
CONECT      C2     4 C1   C3  2H2  1H2  
CONECT      C3     4 C2   C4  2H3  1H3  
CONECT      C4     4 C3   C5  2H4  1H4  
CONECT      C5     3 C4   N6   N7  
CONECT      N6     3 C5  2H6  1H6  
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 2H14 1H14 
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 3H53 2H53 1H53 
CONECT      O54    2 C45  C53 
CONECT      C16    4 C1   C10  C15  H16 
CONECT      C15    3 O8   O8A  C16 
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT      H8     1 O8A 
CONECT      H9     1 O9  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    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     3H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H53    1 C53 
CONECT      H16    1 C16 
CONECT     2H6     1 N6  
CONECT     1H6     1 N6  
CONECT      HN7    1 N7  
END
HET    167             57
HETSYN     167 GR167088
HETNAM     167 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-
HETNAM   2 167 INDAN-1-YL]-HEXANOIC ACID
FORMUL      167    C23 H28 N2 O4

RESIDUE   168     59
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C1     3 C2   O1   OP1 
CONECT      O1     1 C1  
CONECT      OP1    2 C1   CP2 
CONECT      CP2    4 OP1  CP3 1HP2 2HP2 
CONECT      CP3    4 CP2  NP4 1HP3 2HP3 
CONECT      NP4    3 CP3  CP5  HP4 
CONECT      CP5    3 NP4  OP5  CP6 
CONECT      OP5    1 CP5 
CONECT      CP6    4 CP5  CP7 1HP6 2HP6 
CONECT      CP7    4 CP6  NP8 1HP7 2HP7 
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 0HPA 
CONECT      CPB    4 CPA  CPD  CPE  CPC 
CONECT      CPD    4 CPB 1HPD 2HPD 3HPD 
CONECT      CPE    4 CPB 1HPE 2HPE 3HPE 
CONECT      CPC    4 CPB  OA6 1HPC 2HPC 
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 1HT3 2HT3 3HT3 
CONECT      CT4    4 CT2 1HT4 2HT4 3HT4 
CONECT      CT5    4 CT2 1HT5 2HT5 3HT5 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP3    1 CP3 
CONECT     2HP3    1 CP3 
CONECT      HP4    1 NP4 
CONECT     1HP6    1 CP6 
CONECT     2HP6    1 CP6 
CONECT     1HP7    1 CP7 
CONECT     2HP7    1 CP7 
CONECT      HP8    1 NP8 
CONECT      HPA    1 CPA 
CONECT     0HPA    1 OPA 
CONECT     1HPD    1 CPD 
CONECT     2HPD    1 CPD 
CONECT     3HPD    1 CPD 
CONECT     1HPE    1 CPE 
CONECT     2HPE    1 CPE 
CONECT     3HPE    1 CPE 
CONECT     1HPC    1 CPC 
CONECT     2HPC    1 CPC 
CONECT     1HT3    1 CT3 
CONECT     2HT3    1 CT3 
CONECT     3HT3    1 CT3 
CONECT     1HT4    1 CT4 
CONECT     2HT4    1 CT4 
CONECT     3HT4    1 CT4 
CONECT     1HT5    1 CT5 
CONECT     2HT5    1 CT5 
CONECT     3HT5    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  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   C4   N7  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     4 C2  1H4  2H4  3H4  
CONECT      N1     3 C5   C7   C18 
CONECT      C5     4 N1   C6  1H5  2H5  
CONECT      C6     4 C5   N2  1H6  2H6  
CONECT      C7     4 N1   C8  1H7  2H7  
CONECT      C8     4 C7   N2  1H8  2H8  
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 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  N4  1H15 2H15 
CONECT      N4     3 C15  C16  HN4 
CONECT      C16    3 N4   N5   N6  
CONECT      N5     3 C16 1HN5 5HN5 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      HN7    1 N7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN3    1 N3  
xxCONECT      HO3    1 O3  
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HN4    1 N4  
CONECT      HN6    1 N6  
CONECT     1HN5    1 N5  
CONECT     5HN5    1 N5  
END
HET    169             63
HETNAM     169 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-
HETNAM   2 169 GUANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID
FORMUL      169    C18 H33 N7 O5

RESIDUE   16A     62
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  N1  1H16 2H16 
CONECT      N1     4 C16  C17  C18  C19 
CONECT      C17    4 N1  1H17 2H17 3H17 
CONECT      C18    4 N1  1H18 2H18 3H18 
CONECT      C19    4 N1  1H19 2H19 3H19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    16A             62
HETNAM     16A CETYL-TRIMETHYL-AMMONIUM
FORMUL      16A    C19 H42 N1 1+

RESIDUE   16C    105
CONECT      O19    1 C19 
CONECT      C19    3 O19  C20  N2  
CONECT      N2     3 C19  C2   HN2 
CONECT      C2     4 N2   C1   C3   H2  
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O3     2 C3   HO3 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    16C            105
HETSYN     16C C16-CERAMIDE, N-PALMITOYL-D-ERYTHRO-SPHINGOSINE, (2S,
HETSYN   2 16C 3R,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,
HETSYN   3 16C 4E)-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 N1 O3

RESIDUE   16D     24
CONECT      N1     31HN1 2HN1  C1  
CONECT      C1     4 N1  1H1  2H1   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   N2  
CONECT      N2     3 C6  1HN2 2HN2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    16D             24
HETSYN     16D 1,6-DIAMINOHEXANE
HETNAM     16D HEXANE-1,6-DIAMINE
FORMUL      16D    C6 H16 N2

RESIDUE   16G     35
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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
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   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN2    1 N2  
CONECT      HO1    1 O1  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
END
HET    16G             35
HETSYN     16G 16G
HETNAM     16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE
FORMUL      16G    C8 H16 N1 O9 P1

RESIDUE   16P     50
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   O1  1H2  2H2  
CONECT      O1     2 C2   C3  
CONECT      C3     4 O1   C4  1H3  2H3  
CONECT      C4     4 C3   O2  1H4  2H4  
CONECT      O2     2 C4   C5  
CONECT      C5     4 O2   C6  1H5  2H5  
CONECT      C6     4 C5   O3  1H6  2H6  
CONECT      O3     2 C6   C7  
CONECT      C7     4 O3   C8  1H7  2H7  
CONECT      C8     4 C7   O4  1H8  2H8  
CONECT      O4     2 C8   C9  
CONECT      C9     4 O4   C10 1H9  2H9  
CONECT      C10    4 C9   O5  1H10 2H10 
CONECT      O5     2 C10  C11 
CONECT      C11    4 O5   C12 1H11 2H11 
CONECT      C12    4 C11  O6  1H12 2H12 
CONECT      O6     2 C12  C13 
CONECT      C13    4 O6   C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    16P             50
HETNAM     16P 3,6,9,12,15,18-HEXAOXAICOSANE
FORMUL      16P    C14 H30 O6

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 1H1  2H1  
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 1H33 2H33 
CONECT      C34    3 C33  N37  O38 
CONECT      N37    3 C34  C39  H37 
CONECT      O38    1 C34 
CONECT      C39    4 N37  C40 1H39 2H39 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN1    1 N18 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H25    1 C25 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H37    1 N37 
CONECT     1H39    1 C39 
CONECT     2H39    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)
HETNAM   2 170 ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-
HETNAM   3 170 TETRAZOL-1-YL)BENZYL]ACETAMIDE
FORMUL      170    C21 H17 N9 O3 CL2 F2

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  1H1  2H1  
CONECT      C2     4 C1   S   1H2  2H2  
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      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      HN     1 N   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO     1 O3  
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 1H14 2H14 
CONECT      O17    2 C1   H17 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      H12    1 N12 
CONECT      HC5    1 C5  
CONECT      HC2    1 C2  
CONECT      HC6    1 C6  
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      H1D    1 C1D 
CONECT      H2D    1 C2D 
CONECT      H1E    1 C1E 
CONECT      H2E    1 C2E 
CONECT      H3     1 C3  
CONECT      HOX    1 O1B 
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     3CL4   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   
xxCONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    174             15
HETNAM     174 4-CHLORO-BENZOIC ACID
FORMUL      174    C7 H5 O2 CL1

RESIDUE   175     31
CONECT      N      3 C0   H    HN2 
CONECT      C0     4 N    C2   CB   HC0 
CONECT      C2     4 C0   N2   N0   H2  
CONECT      CB     4 C0  1HB  2HB  3HB  
CONECT      N2     3 C2   C3  2HN  
CONECT      C3     4 N2   C5   C4   H3  
CONECT      C5     3 C3   O6   N0  
CONECT      O6     1 C5  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N0     3 C2   C5   CA  
CONECT      CA     4 N0   C   1HA  2HA  
CONECT      N5     3 C4  1HN5 2HN5 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     2HN     1 N2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      H2     1 C2  
CONECT      HC0    1 C0  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT      H      1 N   
CONECT      HN2    1 N   
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      N0     3 CA0 1HN0 2HN0 
CONECT      CA0    4 N0   CB0  C0   HA0 
CONECT      CB0    4 CA0  CG1  CG2  HB0 
CONECT      CG1    3 CB0  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      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      C0     3 CA0  O0   N   
CONECT      O0     1 C0  
CONECT      N      3 C0   CD   CA  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CD   CB  1HG  2HG  
CONECT      C      3 CA   O    N'  
CONECT      O      1 C   
CONECT      N'     3 C    CA'  HN' 
CONECT      CA'    4 N'   CB' 1HA1 2HA1 
CONECT      CB'    3 CA'  CG'  CG* 
CONECT      CG'    3 CB'  CD' CL1  
CONECT      CD'    3 CG'  CE'  HD' 
CONECT      CE'    3 CD'  CD*  HE' 
CONECT      CD*    3 CE'  CG* CL2  
CONECT      CG*    3 CB'  CD*  HG* 
CONECT     CL1     1 CG' 
CONECT     CL2     1 CD* 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HN'    1 N'  
CONECT     1HA1    1 CA' 
CONECT     2HA1    1 CA' 
CONECT      HD'    1 CD' 
CONECT      HE'    1 CE' 
CONECT      HG*    1 CG* 
CONECT     1HN0    1 N0  
CONECT     2HN0    1 N0  
CONECT      HA0    1 CA0 
CONECT      HB0    1 CB0 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HZ1    1 CZ1 
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT      HD3    1 CD3 
CONECT      HE3    1 CE3 
CONECT      HZ2    1 CZ2 
CONECT      HE4    1 CE4 
CONECT      HD4    1 CD4 
END
HET    176             61
HETNAM     176 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-
HETNAM   2 176 CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE
FORMUL      176    C27 H27 N3 O2 CL2

RESIDUE   177     68
CONECT      CB0    4 CG1  CG2  CA0  HB0 
CONECT      CG1    4 CB0  CD1 1HG1 2HG1 
CONECT      CG2    4 CB0  CD2 1HG2 2HG2 
CONECT      CD1    4 CG1  CE0 1HD1 2HD1 
CONECT      CD2    4 CG2  CE0 1HD2 2HD2 
CONECT      CE0    4 CD1  CD2 1HE0 2HE0 
CONECT      C0     3 O0   CA0  N   
CONECT      O0     1 C0  
CONECT      N0     3 CA0 1H0  2H0  
CONECT      CA0    4 CB0  C0   N0   HA0 
CONECT      N      3 C0   CD   CA  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CD   CB  1HG  2HG  
CONECT      C      3 CA   O    N'  
CONECT      O      1 C   
CONECT      N'     3 C    CA'  H'  
CONECT      CA'    4 N'   CB' 1HA' 2HA' 
CONECT      CB'    3 CA'  CG'  CG* 
CONECT      CG'    3 CB'  CD'  OL  
CONECT      CD'    3 CG'  CE'  HD' 
CONECT      CE'    3 CD'  CD*  HE' 
CONECT      CD*    3 CE'  CG* CL   
CONECT      CG*    3 CB'  CD*  HG* 
CONECT     CL      1 CD* 
CONECT      OL     2 CG'  CF  
CONECT      CF     4 OL   CH  1HF  2HF  
CONECT      CH     3 CF   OH   N2  
CONECT      OH     1 CH  
CONECT      N2     3 CH   CM   HN2 
CONECT      CM     4 N2   CN  1HM  2HM  
CONECT      CN     4 CM  1HN  2HN  3HN  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HA0    1 CA0 
CONECT     1H0     1 N0  
CONECT     2H0     1 N0  
CONECT      HB0    1 CB0 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE0    1 CE0 
CONECT     2HE0    1 CE0 
CONECT      H'     1 N'  
CONECT     1HA'    1 CA' 
CONECT     2HA'    1 CA' 
CONECT      HG*    1 CG* 
CONECT      HE'    1 CE' 
CONECT      HD'    1 CD' 
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT      HN2    1 N2  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
END
HET    177             68
HETNAM     177 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-
HETNAM   2 177 CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-
HETNAM   3 177 BENZYLAMIDE
FORMUL      177    C24 H35 N4 O4 CL1

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 1H2B 2H2B 3H2B 
CONECT      C2G    4 C2A 1H2G 2H2G 3H2G 
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 1H2Y 2H2Y 3H2Y 
CONECT      C2Z    4 C2X 1H2Z 2H2Z 3H2Z 
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      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2A    1 C2A 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     3H2B    1 C2B 
CONECT     1H2G    1 C2G 
CONECT     2H2G    1 C2G 
CONECT     3H2G    1 C2G 
CONECT      HO'    1 O'  
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      H2X    1 C2X 
CONECT     1H2Y    1 C2Y 
CONECT     2H2Y    1 C2Y 
CONECT     3H2Y    1 C2Y 
CONECT     1H2Z    1 C2Z 
CONECT     2H2Z    1 C2Z 
CONECT     3H2Z    1 C2Z 
END
HET    178             43
HETNAM     178 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL
FORMUL      178    C18 H22 O2 S1

RESIDUE   17H     51
CONECT      C2     4 C3  1H2  2H2   C1  
CONECT      C4     3 C5   H4   C3  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C9     3 C8   C11  C10 
CONECT      C11    3 C9   H11  C12 
CONECT      C1     4 C2   C10 1H1  2H1  
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  H12  C13 
CONECT      C13    4 C12  C17  C14  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17  C20 
CONECT      C18    4 C13 1H18 2H18  C22 
CONECT      C22    4 C18 1H22 2H22 3H22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C20    4 C17  C21 1H20 2H20 
CONECT      O3     1 C3  
CONECT      O17    2 C17  H17 
CONECT      H17    1 O17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
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   17M     43
CONECT      CAR    4 CAB 1HAR 2HAR 3HAR 
CONECT      CAB    4 CAR  CAP  CAA  CAD 
CONECT      CAP    4 CAB  CAJ 1HAP 2HAP 
CONECT      CAJ    4 CAP  CAF 1HAJ 2HAJ 
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 1HAQ 2HAQ 
CONECT      CAC    4 CAQ  CAA 1HAC 2HAC 
CONECT      CAA    4 CAB  CAC  OAU  CAS 
CONECT      CAS    4 CAA 1HAS 2HAS 3HAS 
CONECT      OAU    2 CAA  HAU 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     3HAR    1 CAR 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    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     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     3HAS    1 CAS 
CONECT      HAU    1 OAU 
END
HET    17M             43
HETNAM     17M 17-METHYL-17-ALPHA-DIHYDROEQUILENIN
FORMUL      17M    C19 H22 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  1H3  2H3  
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 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13  C16  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N2  1H14 2H14 
CONECT      N2     3 C14  C15  HN2 
CONECT      C15    4 N2   C16 1H15 2H15 
CONECT      C16    4 C12  C15 1H16 2H16 
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      HN3    1 N3  
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HN2    1 N2  
END
HET    180             60
HETSYN     180 MERCK L739758
HETNAM     180 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-
HETNAM   2 180 [2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]
HETNAM   3 180 AMINO]-PROPIONIC ACID
FORMUL      180    C22 H26 N4 O5 S3

RESIDUE   181     34
CONECT      OAC    2 CAJ  HAC 
CONECT      CAJ    4 OAC  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  OAN 1HAK 2HAK 
CONECT      OAN    2 CAK  CAL 
CONECT      CAL    4 OAN  NAT 1HAL 2HAL 
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     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HAI    1 CAI 
CONECT      HAM    1 NAM 
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
CONECT      HAD    1 CAD 
CONECT      HAF    1 CAF 
CONECT      HAH    1 CAH 
END
HET    181             34
HETNAM     181 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-
HETNAM   2 181 2,4(1H,3H)-DIONE
FORMUL      181    C13 H14 N2 O4 S1

RESIDUE   182     34
CONECT      OAC    2 CAJ  HAC 
CONECT      CAJ    4 OAC  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  OAN 1HAK 2HAK 
CONECT      OAN    2 CAK  CAL 
CONECT      CAL    4 OAN  NAT 1HAL 2HAL 
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    3SE    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     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HAI    1 CAI 
CONECT      HAM    1 NAM 
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
CONECT      HAD    1 CAD 
CONECT      HAF    1 CAF 
CONECT      HAH    1 CAH 
END
HET    182             34
HETNAM     182 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)
HETNAM   2 182 PYRIMIDINE-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 1HAN 2HAN 
CONECT      CAO    4 CAN  OAT 1HAO 2HAO 
CONECT      OAT    2 CAO  CAR 
CONECT      CAR    4 OAT  NBC 1HAR 2HAR 
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 1HAQ 2HAQ 
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 1HAP 2HAP 
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     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT      HAS    1 NAS 
CONECT      HAY    1 CAY 
CONECT      HAH    1 CAH 
CONECT      HAK    1 CAK 
CONECT      HAL    1 CAL 
CONECT      HAM    1 CAM 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT      HAG    1 CAG 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
END
HET    183             50
HETNAM     183 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)
HETNAM   2 183 PYRIMIDINE-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 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20  C25  C26 
CONECT      C20    3 C15  C19  C21 
CONECT      C23    4 C16 1H23 2H23 3H23 
CONECT      C24    4 C16 1H24 2H24 3H24 
CONECT      C25    4 C19 1H25 2H25 3H25 
CONECT      C26    4 C19 1H26 2H26 3H26 
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 
xxCONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H12    1 C12 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    184             57
HETSYN     184 BMS184394
HETNAM     184 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-
HETNAM   2 184 NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      184    C26 H28 O3

RESIDUE   185     45
CONECT      C1     3 O17  C6   C2  
CONECT      O17    2 C1   C13 
CONECT      C2     3 C1   C3   C2' 
CONECT      C2'    4 C2  1H2' 2H2' 3H2' 
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  1H6' 2H6' 3H6' 
CONECT      C13    3 O17  N12  C14 
CONECT      N12    2 C13  C11 
CONECT      C11    3 N12  N16  N5  
CONECT      N5     3 C11  HN5  C21 
CONECT      N16    2 C11  C15 
CONECT      C15    3 N16  C18  C14 
CONECT      C18    4 C15  O18 1H18 2H18 
CONECT      C14    3 C13  C15 BR   
CONECT      C21    3 N5   C26  C22 
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      H18    1 O18 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    1 C6' 
CONECT      HN5    1 N5  
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
END
HET    185             45
HETNAM     185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-
HETNAM   2 185 (AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)
HETNAM   3 185 METHANOL
FORMUL      185    C21 H16 N5 O2 BR1

RESIDUE   186     54
CONECT      O34    1 C18 
CONECT      C18    3 O34  O26  N17 
CONECT      O26    2 C18  C27 
CONECT      C27    4 O26  C28 1H27 2H27 
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 1H16 2H16 
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  1H14 2H14 3H14 
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      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H11    1 N11 
CONECT      H13    1 C13 
CONECT      H17    1 N17 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
END
HET    186             54
HETNAM     186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-
HETNAM   2 186 ETHYL]-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 1HN4 2HN4 
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      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H12    1 C12 
CONECT      HN5    1 N5  
CONECT      H14    1 C14 
CONECT      H18    1 C18 
CONECT      H22    1 C22 
CONECT      H15    1 C15 
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
HETNAM   3 187 -5-CARBOXAMIDE
FORMUL      187    C25 H17 N7 O1 F4

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     4FE3   C15  C17  C18 
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 1H13 2H13 
CONECT      C14    4 N1   C13  C15  H14 
CONECT      C15    4 S2   N2   C14  H15 
CONECT      C16    4 S2   C17 1H16 2H16 
CONECT      C17    4 N2   C16  C19  H17 
CONECT      C18    4 N2  1H18 2H18 3H18 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    188             36
HETNAM     188 PYOCHELIN FE(III)
FORMUL      188    C14 H14 N2 O3 FE1 S2 1+

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 1H20 2H20 
CONECT      C21    4 C20  C25  C22  H21 
CONECT      C25    4 C21  C26  C24  H25 
CONECT      C26    4 C25  N27 1H26 2H26 
CONECT      N27    3 C26  C35  C28 
CONECT      C35    3 N27  O46  C36 
CONECT      O46    1 C35 
CONECT      C36    4 C35  O37 1H36 2H36 
CONECT      O37    2 C36  C38 
CONECT      C38    3 O37  C43  C39 
CONECT      C43    3 C38  C45  C42 
CONECT      C45    4 C43 1H45 2H45 3H45 
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 1H44 2H44 3H44 
CONECT      C24    4 C25  N23 1H24 2H24 
CONECT      N23    3 C24  C22  H23 
CONECT      C22    4 C21  N23 1H22 2H22 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C1   C3   H2  
CONECT      C16    4 C17 1H16 2H16 3H16 
CONECT      C17    4 C16  C19  C18  H17 
CONECT      C19    4 N13  C17 1H19 2H19 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C28    4 N27  C29 1H28 2H28 
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      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 N23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
END
HET    189             84
HETNAM     189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{
HETNAM   2 189 [ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)
HETNAM   3 189 METHYL]ACETAMIDE
FORMUL      189    C33 H43 N3 O4 S1

RESIDUE   190     77
CONECT      C4     3 C3   C5   O9  
CONECT      C3     3 C4   C8   C2  
CONECT      C8     4 C3  1H8  2H8  3H8  
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  1H7  2H7  3H7  
CONECT      O9     2 C4   C10 
CONECT      C10    4 O9   C11 1H10 2H10 
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 1H16 2H16 
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 1H24 2H24 
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 1H26 2H26 
CONECT      C27    4 C26  C28  C29  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
END
HET    190             77
HETNAM     190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-
HETNAM   2 190 6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE
FORMUL      190    C31 H37 N1 O5 BR1 F1 S1

RESIDUE   191     93
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     3 C2   O1   S4  
CONECT      O1     1 C1  
CONECT      S4     2 C1   C5  
CONECT      C5     4 S4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C6   C8   H7  
CONECT      C8     3 N7   O8   C9  
CONECT      O8     1 C8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   N11 1H10 2H10 
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 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 C16  O20 1H19 2H19 
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* 1H5* 2H5* 
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* 2HO* 
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 1H41 2H41 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 N7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 N11 
CONECT      H14    1 C14 
CONECT      H15    1 O15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
xxCONECT      H22    1 O22 
xxCONECT      H27    1 O27 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
xxCONECT      H32    1 O32 
xxCONECT      H33    1 O33 
CONECT      H38    1 C38 
CONECT      H30    1 C30 
CONECT     1H41    1 N41 
CONECT     2H41    1 N41 
CONECT      H39    1 N39 
END
HET    191             93
HETNAM     191 PROPIONYL COENZYME A
FORMUL      191    C24 H41 N7 O17 P3 S1

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  1HB1 2HB1 
CONECT      CG     4 CB1  CB2 1HG  2HG  
CONECT      CB2    4 CA   CG  1HB2 2HB2 
CONECT      OXT    2 C    HXT 
CONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
END
HET    192             17
HETNAM     192 1-AMINOCYCLOBUTANECARBOXLIC ACID
FORMUL      192    C5 H9 N1 O2

RESIDUE   193     28
CONECT      N      3 H    HN2  CA  
CONECT      CA     4 N    HA   CB   C   
CONECT      CB     4 CA  2HB   CG  1HB  
CONECT      CG     4 CB  2HG   ND  1HG  
CONECT      ND     3 CG   HD   CE  
CONECT      CE     3 ND   OE   CZ  
CONECT      OE     1 CE  
CONECT      CZ     4 CE  2HZ   CT  1HZ  
CONECT      CT     4 CZ  2HT   NH  1HT  
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     2HB     1 CB  
CONECT     2HG     1 CG  
CONECT      HD     1 ND  
CONECT     2HZ     1 CZ  
CONECT     2HT     1 CT  
CONECT      HH     1 NH  
CONECT      HH2    1 NH  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     1HG     1 CG  
CONECT     1HZ     1 CZ  
CONECT     1HT     1 CT  
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  
xxCONECT      HO1    1 O1  
xxCONECT      HO5    1 O5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
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  
xxCONECT      HO3    1 O3  
xxCONECT      HO5    1 O5  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN2    1 N2  
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      HN1    1 N1  
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
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 C6   O10  C2  
CONECT      C2     3 C1   F11  C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C12  C5  
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  C20  C15 
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  O29  C23 
CONECT      C23    3 C15  C22  H23 
CONECT      C27    2 C16  N28 
CONECT      N28    1 C27 
CONECT      O29    2 C22  H29 
CONECT      H29    1 O29 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H23    1 C23 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H10    1 O10 
CONECT      H3     1 C3  
END
HET    196             31
HETNAM     196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE
FORMUL      196    C17 H10 N1 O2 F1

RESIDUE   197     74
CONECT      C1     3 H1   C6   C2  
CONECT      C2     3 C1   H2   C3  
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  1H7  2H7   C8  
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 1H13 2H13 3H13 
CONECT      O14    1 C12 
CONECT      O15    1 C9  
CONECT      C16    4 N10  C22  C17  H16 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  N21 
CONECT      N21    3 C20  C22  C23 
CONECT      C22    3 C16  N21  O25 
CONECT      C23    4 N21  C24 1H23 2H23 
CONECT      C24    3 C23  C50  C46 
CONECT      O25    1 C22 
CONECT      C46    3 C24  H46  C47 
CONECT      C47    3 C46  H47  C48 
CONECT      C48    3 C47  C49  C55 
CONECT      C49    3 C48  C50  H49 
CONECT      C50    3 C24  C49  H50 
CONECT      C55    3 C48  C60  C56 
CONECT      C56    3 C55  H56  C57 
CONECT      C57    3 C56  H57  C58 
CONECT      C58    3 C57  H58  C59 
CONECT      C59    3 C58  H59  C60 
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   H71  O72 
CONECT      O72    1 C71 
CONECT      H60    1 C60 
CONECT      H59    1 C59 
CONECT      H58    1 C58 
CONECT      H57    1 C57 
CONECT      H56    1 C56 
CONECT      H47    1 C47 
CONECT      H46    1 C46 
CONECT      H50    1 C50 
CONECT      H49    1 C49 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H16    1 C16 
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 N10 
CONECT      H11    1 N11 
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
xxCONECT      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 1H13 2H13 
CONECT      C11    4 C13  O11  C12  C10 
CONECT      O11    2 C11  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
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      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN9    1 N9  
CONECT      H11    1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
END
HET    198             43
HETSYN     198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-
HETSYN   2 198 FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE
HETNAM     198 R-BICALUTAMIDE
FORMUL      198    C18 H14 N2 O4 F4 S1

RESIDUE   199     55
CONECT      C01    3 C02  C09  H01 
CONECT      C02    3 C01  C15  C03 
CONECT      C03    3 C02  N04  H03 
CONECT      N04    2 C03  C05 
CONECT      C05    3 N04  C09  N06 
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 C16  C12  H11 
CONECT      C12    3 C11  N30  C13 
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 C24  C20  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 N30  C26 1H25 2H25 
CONECT      C26    4 C25  N27 1H26 2H26 
CONECT      N27    3 C26  C31  C28 
CONECT      C28    4 N27  C29 1H28 2H28 
CONECT      C29    4 C28  N30 1H29 2H29 
CONECT      N30    3 C12  C25  C29 
CONECT      C31    4 N27 1H31 2H31 3H31 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H11    1 C11 
CONECT      H01    1 C01 
CONECT      H06    1 N06 
CONECT      H07    1 C07 
CONECT      H10    1 N10 
CONECT      H24    1 C24 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H03    1 C03 
END
HET    199             55
HETNAM     199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,
HETNAM   2 199 3-B]PYRIDIN-3-YL}NICOTINAMIDE
FORMUL      199    C24 H24 N6 O1

RESIDUE   19A     37
CONECT      C1     4 N2  1H1  2H1  3H1  
CONECT      N2     3 C1   C4   C3  
CONECT      C3     4 N2  1H3  2H3  3H3  
CONECT      C4     3 N2   O5   C6  
CONECT      O5     1 C4  
CONECT      C6     3 C4   N10  C7  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     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-
HETNAM   2 19A 2-CARBOXAMIDE
FORMUL      19A    C16 H16 N4 O1

RESIDUE   1AA     61
CONECT      O1     1 C1  
CONECT      C1     3 O1   N4   N2  
CONECT      N4     2 C1   C9* 
CONECT      C9*    3 N4   C8*  N3  
CONECT      N3     3 C9* 1HN3 2HN3 
CONECT      C8*    3 C9*  C7*  H8* 
CONECT      C7*    3 C8*  N2   H7* 
CONECT      N2     3 C1   C7*  C2  
CONECT      C2     4 N2   C3   H2   O2* 
CONECT      O2*    2 C2   C5  
CONECT      C3     4 C2   O4*  H3   C4  
CONECT      O4*    2 C3   H4* 
CONECT      C4     4 C3   C5   H4   O3* 
CONECT      O3*    2 C4   H6  
CONECT      C5     4 O2*  C4   H5   C6  
CONECT      C6     4 C5  1H6  2H6   O2  
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  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   O5  
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*  H2*  C3* 
CONECT      C3*    3 C2*  H3*  C4* 
CONECT      C4*    3 C3*  H1   C5* 
CONECT      C5*    3 C4*  H5*  C6* 
CONECT      C6*    3 C1*  C5*  N1  
CONECT      N1     3 C6* 1HN1 2HN1 
CONECT      H4*    1 O4* 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      HO9    1 O9  
xxCONECT      HO7    1 O7  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 C4* 
CONECT      H5*    1 C5* 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H6     1 O3* 
CONECT      H7*    1 C7* 
CONECT      H8*    1 C8* 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    1AA             61
HETNAM     1AA 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]
HETNAM   2 1AA PHOSPHINATO}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   C2   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C2     4 C3   N1  1H2  2H2  
CONECT      N1     3 C2   C5   HN1 
CONECT      C5     4 C4   N1   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    1AB             20
HETNAM     1AB 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL
FORMUL      1AB    C5 H11 N1 O3

RESIDUE   1AC     14
CONECT      C3     4 C4   C1  1H3  2H3  
CONECT      C4     4 C3   C1  1H4  2H4  
CONECT      C1     4 C3   C4   C2   N1  
CONECT      C2     3 C1   O2   O1  
CONECT      O2     2 C2   H2  
CONECT      O1     1 C2  
CONECT      N1     3 C1  1H1  2H1  
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
xxCONECT      H2     1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    1AC             14
HETNAM     1AC 1-AMINOCYCLOPROPANECARBOXYLIC ACID
FORMUL      1AC    C4 H7 N1 O2

RESIDUE   1AD     44
CONECT      C2     4 N1   H2   C6   C5  
CONECT      C3     4 C8   H3   N1   C7  
CONECT      C4     3 N1   O10  C9  
CONECT      C5     4 C2  1H5  2H5   C7  
CONECT      C6     2 C2   C11 
CONECT      C7     4 C3   C5  1H7  2H7  
CONECT      C8     4 C3   N12 1H8  2H8  
CONECT      C9     4 C4   H9   N14  C13 
CONECT      N1     3 C2   C3   C4  
CONECT      O10    1 C4  
CONECT      C11    2 C6   C15 
CONECT      N12    3 C8  1H12 2H12 
CONECT      C13    4 C9   H13  C17  C16 
CONECT      N14    3 C9  1H14 2H14 
CONECT      C15    4 C11 1H15 2H15 3H15 
CONECT      C16    4 C13  C18 1H16 2H16 
CONECT      C17    4 C13 1H17 2H17  C19 
CONECT      C18    4 C16  C19 1H18 2H18 
CONECT      C19    4 C17  C18 1H19 2H19 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H3     1 C3  
CONECT      H9     1 C9  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H2     1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
END
HET    1AD             44
HETNAM     1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-
HETNAM   2 1AD YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
FORMUL      1AD    C15 H25 N3 O1

RESIDUE   1AE     24
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   O5  
CONECT      O5     2 C5   HO5 
CONECT      C6     3 C5   O7  2H6  
CONECT      O7     2 C6   P   
CONECT      P      4 O7   O9   O8   O10 
CONECT      O8     2 P    HO8 
CONECT      O9     1 P   
CONECT      O10    2 P   HO10 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO5    1 O5  
CONECT     2H6     1 C6  
CONECT     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  1H4   H40 
CONECT      C5     4 C1   C4   N6  2H4  
CONECT      N6     3 C5   C7  3H4  
CONECT      C7     4 N6   C9   N8   H7  
CONECT      N8     3 C7   H44  H45 
CONECT      C9     3 C7   C10  C12 
CONECT      C12    3 C9   H48  C13 
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  C16  C17 
CONECT      C17    3 C15 1H5   O18 
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 2H5   C22 
CONECT      C22    3 C21  C25 3H5  
CONECT      C25    3 C24  C22  C26 
CONECT      C26    4 C25  N27  N28  H26 
CONECT      N27    3 C26  H56  H57 
CONECT      N28    3 C26  H58  C29 
CONECT      C29    4 N28  H59  C30  C33 
CONECT      C30    4 C29  H60 1H6   C31 
CONECT      C31    4 C30 2H6  3H6   C32 
CONECT      C32    4 C31  H64  H65  C33 
CONECT      C33    4 C29  C32  H67  H66 
CONECT      H56    1 N27 
CONECT      H57    1 N27 
CONECT      H58    1 N28 
CONECT      H59    1 C29 
CONECT      H60    1 C30 
CONECT     1H6     1 C30 
CONECT     2H6     1 C31 
CONECT     3H6     1 C31 
CONECT      H64    1 C32 
CONECT      H65    1 C32 
CONECT      H67    1 C33 
CONECT      H66    1 C33 
CONECT      H55    1 C24 
CONECT      H54    1 C23 
CONECT     2H5     1 C21 
CONECT     3H5     1 C22 
CONECT      H50    1 C16 
CONECT     1H5     1 C17 
CONECT      H47    1 C11 
CONECT      H46    1 C10 
CONECT      H48    1 C12 
CONECT      H49    1 C13 
CONECT     3H4     1 N6  
CONECT     2H4     1 C5  
CONECT     1H4     1 C4  
CONECT      H40    1 C4  
CONECT      H39    1 C3  
CONECT      H38    1 C3  
CONECT      H37    1 C2  
CONECT      H36    1 C2  
CONECT      H34    1 C1  
CONECT      H35    1 C1  
CONECT      H44    1 N8  
CONECT      H45    1 N8  
CONECT      H26    1 C26 
CONECT      H7     1 C7  
END
HET    1AF             69
HETNAM     1AF 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      1AF    C28 H36 N4 O1

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 1H32 2H32 
CONECT      C7     4 O8  1H7C 2H7C 3H7C 
CONECT      C4     4 C1   N24 1H4C 2H4C 
CONECT      O3     1 C30 
CONECT      N1     3 C30  C41  H1  
CONECT      C22    4 C23  C1  1H22 2H22 
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 1H58 2H58 
CONECT      C41    4 N1   C42  C45  H41 
CONECT      C42    4 C41  C43  C44  C86 
CONECT      C43    4 C42 1H43 2H43 3H43 
CONECT      C1     4 C4   C22  O6   C10 
CONECT      C44    4 C42 1H44 2H44 3H44 
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 1H86 2H86 3H86 
CONECT      H24    1 C24 
CONECT      H28    1 C28 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H34    1 C34 
CONECT      H38    1 C38 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H35    1 C35 
CONECT      H37    1 C37 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H1     1 N1  
CONECT      H41    1 C41 
CONECT      H6     1 O6  
CONECT      H12    1 N12 
CONECT      H51    1 C51 
CONECT      H59    1 C59 
CONECT      H53    1 C53 
CONECT      H56    1 C56 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT      H54    1 C54 
CONECT      H55    1 C55 
CONECT      H60    1 O60 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H86    1 C86 
CONECT     2H86    1 C86 
CONECT     3H86    1 C86 
CONECT      H47    1 N47 
END
HET    1AH             86
HETNAM     1AH 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
FORMUL      1AH    C34 H41 N4 O6 BR1

RESIDUE   1AL     19
CONECT      C1     3 N3   O2   N4  
CONECT      O2     1 C1  
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      N4     3 C1   HN4  C8  
CONECT      C5     3 C8   O6   O7  
CONECT      O6     1 C5  
CONECT      O7     1 C5  
CONECT      C8     4 N4   C5   H8   N12 
CONECT      C9     3 N12  O10  N11 
CONECT      O10    1 C9  
CONECT      N11    3 C9  1H11 2H11 
CONECT      N12    3 C8   C9   H12 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN4    1 N4  
CONECT      H8     1 C8  
CONECT      H12    1 N12 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
END
HET    1AL             19
HETSYN     1AL DIUREIDO-ACETATE
HETNAM     1AL ALLANTOATE ION
FORMUL      1AL    C4 H7 N4 O4 1-

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  1HN  2HN  
CONECT      F2     1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    1AN             14
HETNAM     1AN 2-FLUOROANILINE
FORMUL      1AN    C6 H6 N1 F1

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  1H8  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      N9     3 C4   C8   C1' 
CONECT      N7     2 C5   C8  
CONECT      N6     3 C6  1HN6 2HN6 
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' 1H5  2H5  
CONECT      C4'    4 C5'  O4'  C3'  H4  
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 N9   O4'  C2' 1H1  
CONECT      C2'    4 C1'  C3' 1H2  2H2  
CONECT      C3'    4 C4'  C2'  O3' 1H3  
CONECT      O3'    2 C3' 1HO3 
CONECT      O3P    2 P    H3P 
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
CONECT     2H5     1 C5' 
CONECT     1H5     1 C5' 
CONECT      H4     1 C4' 
CONECT     1HO3    1 O3' 
CONECT     1H3     1 C3' 
CONECT     1H2     1 C2' 
CONECT     2H2     1 C2' 
CONECT     1H1     1 C1' 
CONECT     1H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    1AP             38
HETNAM     1AP 2,6-DIAMINOPURINE NUCLEOTIDE
FORMUL      1AP    C10 H15 N6 O6 P1

RESIDUE   1AR     30
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2   O5   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  3H6  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     HM31    1 CC3 
CONECT     HM32    1 CC3 
CONECT     HM33    1 CC3 
CONECT     HM41    1 CME 
CONECT     HM42    1 CME 
CONECT     HM43    1 CME 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    1AR             30
HETNAM     1AR 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-
HETNAM   2 1AR HEXOPYRANOSE
FORMUL      1AR    C9 H16 O5

RESIDUE   1BA     41
CONECT      N1     3 N2   HN1  C8  
CONECT      C4     3 C17  C5   C2  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   C16 
CONECT      C8     4 N1   C7  1H8  2H8  
CONECT      C10    3 C11  C15  C9  
CONECT      C13    3 O2   C12  C14 
CONECT      C15    3 C10  H15  C14 
CONECT      C17    3 C4   C16  H17 
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C4   C1   H2   C3  
CONECT      C3     4 C2  1H3  2H3  3H3  
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      HO2    1 O2  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    1BA             41
HETNAM     1BA 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE
FORMUL      1BA    C17 H20 N2 O2

RESIDUE   1BH     67
CONECT      C1     4 C21  O1  1H1  2H1  
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  1H41 2H41 3H41 
CONECT      C5     3 C4   O3   N2  
CONECT      O3     1 C5  
CONECT      N2     3 C5   CD   C6  
CONECT      CD     4 N2   CG  1HD  2HD  
CONECT      C6     4 C7   N2   C61  H6  
CONECT      C61    4 C6   CG  1H61 2H61 
CONECT      CG     4 CD   C61 1HG  2HG  
CONECT      N3     3 C7   C8   HN3 
CONECT      C81    4 C8   C82 1H81 2H81 
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  1HC  2HC  3HC  
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     1H1     1 C1  
CONECT     2H1     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     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      H6     1 C6  
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HN3    1 N3  
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT      H83    1 C83 
CONECT      H87    1 C87 
CONECT      H84    1 C84 
CONECT      H86    1 C86 
CONECT      H85    1 C85 
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     3HC     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   1BM     61
CONECT      O21    2 C17 HO21 
CONECT      C17    3 O21  C14  C13 
CONECT      C13    3 C17  C16  H13 
CONECT      C16    3 C13  C15  H16 
CONECT      C15    3 C16  C11  C19 
CONECT      C19    4 C15 1H19 2H19 3H19 
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   N6   N10 
CONECT      N10    3 C8   C27 HN10 
CONECT      C27    4 N10  C30 1H27 2H27 
CONECT      C30    4 C27  N34 1H30 2H30 
CONECT      N34    3 C30  C35  C36 
CONECT      C36    4 N34  C42 1H36 2H36 
CONECT      C42    4 C36 1H42 2H42 3H42 
CONECT      C35    4 N34  C38 1H35 2H35 
CONECT      C38    4 C35 1H38 2H38 3H38 
CONECT      N6     2 C8   C5  
CONECT      C5     3 N1   N6   N7  
CONECT      N7     3 C5   C49  C50 
CONECT      C49    3 N7   C53  C54 
CONECT      C54    3 C49  C58  H54 
CONECT      C53    3 C49  C55  N51 
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     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H14    1 C14 
CONECT      HN3    1 N3  
CONECT      H9     1 C9  
CONECT     HN10    1 N10 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    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)
HETNAM   2 1BM ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
FORMUL      1BM    C24 H29 N7 O1

RESIDUE   1BN     22
CONECT      C1     3 N1   C2   H1  
CONECT      C2     3 C1   N2   H2  
CONECT      N1     3 C1   C4   C3  
CONECT      C3     3 N1   N2   H3  
CONECT      N2     2 C2   C3  
CONECT      C4     4 N1   C5  1H4  2H4  
CONECT      C5     3 C4   C7   C6  
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      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
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  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   OH  1H4  2H4  
CONECT      OH     2 C4   HO  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     4BR    C2  1H1  2H1  
CONECT      C2     4 C1   C3   O2  1H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O2     2 C2  1HO2 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1HO2    1 O2  
END
HET    1BP             12
HETNAM     1BP 1-BROMOPROPANE-2-OL
FORMUL      1BP    C3 H7 O1 BR1

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  1H2  2H2  
CONECT      C1     4 C2   P1   P2   H1  
CONECT      P1     4 C1   O1   O3   O2  
CONECT      O1     1 P1  
CONECT      O2     2 P1   HO2 
CONECT      O3     2 P1   HO3 
CONECT      P2     4 C1   O6   O5   O4  
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     1H2     1 C2  
CONECT     2H2     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
HETNAM   2 1BY ACID)
FORMUL      1BY    C7 H12 N2 O6 P2

RESIDUE   1C2     49
CONECT      O6     2 HO6  S1  
CONECT      S1     4 O6   O4   O5   N3  
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      N3     3 S1   HN3  C15 
CONECT      C15    3 N3   C14  C16 
CONECT      C16    3 C15  C1   H16 
CONECT      C14    3 C15  H14  C13 
CONECT      C13    3 C14  C2   C12 
CONECT      C12    4 C13  N2  1H12 2H12 
CONECT      N2     3 C12  C4   C7  
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  1H11 2H11 3H11 
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C4     4 N2   C3   H4   C5  
CONECT      C5     3 C4   O1   N1  
CONECT      O1     1 C5  
CONECT      N1     3 C5   HN1  C6  
CONECT      C6     4 N1  1H6  2H6  3H6  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     3 C13  C3   C1  
CONECT      C1     3 C16  C2   H1  
CONECT      HO6    1 O6  
CONECT      HN3    1 N3  
CONECT      H14    1 C14 
CONECT      H1     1 C1  
CONECT      H16    1 C16 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HN1    1 N1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    1C2             49
HETNAM     1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-
HETNAM   2 1C2 ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
FORMUL      1C2    C16 H23 N3 O6 S1

RESIDUE   1C5     80
CONECT      C1     4 C2   C6  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C7   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C4   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
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 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  O3   O4  
CONECT      C16    3 C17  N3   O5  
CONECT      C17    4 C16  C18  N4   H17 
CONECT      C18    4 C17  C19 1H18 2H18 
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 1H26 2H26 3H26 
CONECT      N1     3 C10 1HN1 2HN1 
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN4    1 N4  
xxCONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    1C5             80
HETNAM     1C5 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-
HETNAM   2 1C5 3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE
FORMUL      1C5    C26 H39 N4 O10 P1

RESIDUE   1CA     54
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    3 C17  C21  O20 
CONECT      C21    4 C20  O21 1H21 2H21 
CONECT      O3     1 C3  
CONECT      O20    1 C20 
CONECT      O21    2 C21  HO  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      HO     1 O21 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
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 C3   C1  1H2  2H2  
CONECT      C1     4 C2   N2   C4   H1  
CONECT      C4     4 C1   C5  1H4  2H4  
CONECT      C5     4 C4   C3  1H5  2H5  
CONECT      C3     4 C2   C5  1H3  2H3  
CONECT      N2     3 C1  1HN2 2HN2 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    1CB             17
HETNAM     1CB CYCLOPENTANAMINE
FORMUL      1CB    C5 H11 N1

RESIDUE   1CD     51
CONECT      C1     4 C6  1H1  2H1  3H1  
CONECT      N2     3 C3   C6   C30 
CONECT      C3     4 N2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   O12  H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   N2   C5   H6  
CONECT      C7     3 N10  C9   C8  
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  C18  C17 
CONECT      C16    3 C11  C13  H16 
CONECT      C17    3 N14  C15  O19 
CONECT      C18    3 C15  C21  C20 
CONECT      O19    1 C17 
CONECT      C20    3 C18  N23  C22 
CONECT      C21    3 C18  C24  H21 
CONECT      C22    3 C20  C26  C25 
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 1H28 2H28 
CONECT      O29    1 C25 
CONECT      C30    4 N2   C28 1H30 2H30 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H23    1 N23 
CONECT      H26    1 C26 
CONECT      H24    1 C24 
CONECT      H21    1 C21 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H11    1 C11 
CONECT      H14    1 N14 
END
HET    1CD             51
HETSYN     1CD 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-
HETSYN   2 1CD DIMETHANODIBENZ[B,F][1,4,8,9,12]
HETSYN   3 1CD OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7,8,11,12-
HETSYN   4 1CD TETRAHYDRO-10-METHYL-,(10R,12S)
HETNAM     1CD (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-
HETNAM   2 1CD PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]
HETNAM   3 1CD HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE
FORMUL      1CD    C22 H21 N5 O3

RESIDUE   1CN     29
CONECT      S1     4 C1   N1   O1   O2  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N1     3 S1  1HN1 2HN1 
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   C3   O3   O4  
CONECT      O3     1 S3  
CONECT      O4     1 S3  
CONECT      C4     3 C5   C3   H4  
CONECT      C8     3 C3   C6   H8  
CONECT      C5     3 C4   C7   F   
CONECT      C7     3 C5   N5   C6  
CONECT      C6     3 C8   C7  CL   
CONECT      C3     3 S3   C4   C8  
CONECT      F      1 C5  
CONECT     CL      1 C6  
CONECT      N5     3 C7  1HN5 2HN5 
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      HN4    1 N4  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    1CN             29
HETNAM     1CN 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-
HETNAM   2 1CN 1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      1CN    C8 H7 N5 O4 CL1 F1 S3

RESIDUE   1CP     92
CONECT      O18    2 C43  H18 
CONECT      C43    3 O18  O28  C42 
CONECT      O28    1 C43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C8  1H41 2H41 
CONECT      C8     3 C41  C7   C9  
CONECT      C7     3 C8   C7A  C6  
CONECT      C7A    4 C7  1H7A 2H7A 3H7A 
CONECT      C9     3 C8   C10  N22 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      N22    3 C9   C6   H22 
CONECT      C6     3 C7   N22  C5  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     3 C5   N21  C3  
CONECT      N21    3 C4   C1   H21 
CONECT      C3     3 C4   C31  C2  
CONECT      C31    4 C3   C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
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  1H2A 2H2A 3H2A 
CONECT      C1     3 N21  C2   C20 
CONECT      C20    4 C1   C19 1H20 2H20 
CONECT      C19    3 C20  N24  C18 
CONECT      N24    3 C19  C16  H24 
CONECT      C18    3 C19  C61  C17 
CONECT      C61    4 C18  C62 1H61 2H61 
CONECT      C62    4 C61  C63 1H62 2H62 
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 1H86 2H86 3H86 
CONECT      C16    3 N24  C17  C15 
CONECT      C15    4 C16  C14 1H15 2H15 
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 1H81 2H81 3H81 
CONECT      C13    3 C14  C12  C91 
CONECT      C91    4 C13  C92 1H91 2H91 
CONECT      C92    4 C91  C53 1H92 2H92 
CONECT      C53    3 C92  O2M  O1M 
CONECT      O2M    1 C53 
CONECT      O1M    2 C53  H1M 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
xxCONECT      H13    1 O13 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H18    1 O18 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     3H81    1 C81 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
xxCONECT      H1M    1 O1M 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H86    1 C86 
CONECT     2H86    1 C86 
CONECT     3H86    1 C86 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
xxCONECT      H1R    1 O1R 
CONECT      H21    1 N21 
CONECT      H22    1 N22 
CONECT      H23    1 N23 
CONECT      H24    1 N24 
END
HET    1CP             92
HETNAM     1CP COPROPORPHYRIN I
FORMUL      1CP    C36 H44 N4 O8

RESIDUE   1CS     35
CONECT      C5'    4 O4' 1H5' 2H5' 3H5' 
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' 1H7' 2H7' 3H7' 
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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     3H5'    1 C5' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    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,
HETNAM   2 1CS 5-TRIAZIN-2-YL)UREA
FORMUL      1CS    C12 H12 N5 O4 CL1 S1

RESIDUE   1CU      4
CONECT     CU      1 O1  
CONECT      O1     3CU   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    1CU              4
HETNAM     1CU COPPER ION, 1 WATER COORDINATED
FORMUL      1CU    H2 O1 CU1 2+

RESIDUE   1DA     33
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     *HO5    1 O5* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    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  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      H1     1 O1  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    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   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 1HAA 2HAA 
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* 1H5* 2H5* 
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 1HAY 2HAY 
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  1H6N 2H6N 
CONECT      HAT    1 CAT 
CONECT      HAR    1 CAR 
CONECT      HAS    1 CAS 
CONECT      HAU    1 CAU 
CONECT      HBT    1 CBT 
CONECT      HAO    1 CAO 
CONECT      HAQ    1 CAQ 
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT      HAP    1 CAP 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H4*    1 C4* 
CONECT      HA     1 O2* 
CONECT      H3*    1 C3* 
CONECT      HB     1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT      HBV    1 CBV 
CONECT      HBS    1 CBS 
CONECT      HBY    1 CBY 
CONECT      HAJ    1 OAJ 
CONECT      HBW    1 CBW 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
xxCONECT      HAM    1 OAM 
xxCONECT      HAN    1 OAN 
xxCONECT      HAK    1 OAK 
xxCONECT      HAL    1 OAL 
END
HET    1DG             89
HETNAM     1DG (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE
HETNAM   2 1DG DINUCLEOTIDE
FORMUL      1DG    C27 H33 N8 O18 P3

RESIDUE   1DM     75
CONECT      C21    4 C22  N20 1H21 2H21 
CONECT      C22    4 C21  O22 1H22 2H22 
CONECT      O22    2 C22  C23 
CONECT      C23    4 O22  C24 1H23 2H23 
CONECT      C24    4 C23  N20 1H24 2H24 
CONECT      N20    3 C21  C24  C20 
CONECT      C20    4 N20  C19 1H20 2H20 
CONECT      C19    4 C20  C30  N18  H19 
CONECT      C30    4 C19  N19 1H30 2H30 
CONECT      N19    3 C30  C25  C28 
CONECT      C25    4 N19  C26 1H25 2H25 
CONECT      C26    4 C25  O23 1H26 2H26 
CONECT      O23    2 C26  C27 
CONECT      C27    4 O23  C28 1H27 2H27 
CONECT      C28    4 N19  C27 1H28 2H28 
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  1H6  2H6  
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      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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H18    1 N18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
END
HET    1DM             75
HETNAM     1DM N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-
HETNAM   2 1DM NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-
HETNAM   3 1DM PYRAN-2-YLOXY)-BENZAMIDE
FORMUL      1DM    C24 H36 N4 O11

RESIDUE   1DO     39
CONECT      O2S    2 C1   H2S 
CONECT      C1     4 O2S  C2  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      H2S    1 O2S 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    1DO             39
HETNAM     1DO 1-DODECANOL
FORMUL      1DO    C12 H26 O1

RESIDUE   1EM     81
CONECT      O11    1 C11 
CONECT      C11    3 O11  C12  O41 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      O21    1 C21 
CONECT      C21    3 O21  C22  O42 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C41    4 O41  C42 1H41 2H41 
CONECT      O41    2 C11  C41 
CONECT      C42    4 C41  O42  C43  H42 
CONECT      O42    2 C21  C42 
CONECT      C43    4 C42  O43 1H43 2H43 
CONECT      O43    2 C43 HO43 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    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   1FH     87
CONECT     FE      4 NA   ND   NC   NB  
CONECT      NA     3FE    C4A  C1A 
CONECT      NB     3FE    C4B  C1B 
CONECT      NC     3FE    C4C  C1C 
CONECT      ND     3FE    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  CG   C4B 
CONECT      C4B    3 NB   CHC  C3B 
CONECT      C1D    3 ND   CHD  C2D 
CONECT      CHD    3 C1D  HHD  C4C 
CONECT      C4C    3 NC   CHD  C3C 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      CAA    4 C2A 1HAA 2HAA  CBA 
CONECT      C3A    3 C4A  C2A  CMA 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CBA    4 CAA 1HBA 2HBA  CGA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      C3B    3 C4B  C2B  CAB 
CONECT      CAB    3 C3B  HAB  CBB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      C2C    4 C1C  H2C  CMC  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      C3C    4 C4C  C2C  H3C  CAC 
CONECT      CAC    3 C3C  HAC  CBC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      C3D    3 C4D  C2D  CAD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    2 CGD  H1D 
CONECT      O2D    1 CGD 
CONECT      CG     3 CHC  CD2  CD1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CD2    3 CG   HD2  CE2 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CE2    3 CD2  HE2  CZ  
CONECT      CZ     3 CE1  CE2  HZ  
xxCONECT      H1D    1 O1D 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HHA    1 CHA 
CONECT      HHD    1 CHD 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT      HHB    1 CHB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      H2C    1 C2C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      H3C    1 C3C 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
END
HET    1FH             87
HETNAM     1FH 12-PHENYLHEME
FORMUL      1FH    C40 H38 N4 O4 FE1

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      HAQ    1 CAQ 
xxCONECT      HAD    1 OAD 
CONECT      HAR    1 CAR 
CONECT      HAL    1 OAL 
END
HET    1FL             26
HETNAM     1FL 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID
FORMUL      1FL    C13 H8 O3 F2

RESIDUE   1GL     25
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2   O5   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  3H6  
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     HM41    1 CME 
CONECT     HM42    1 CME 
CONECT     HM43    1 CME 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    1GL             25
HETNAM     1GL 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE
FORMUL      1GL    C7 H14 O4

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  1HN2 2HN2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
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     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    1GN             25
HETNAM     1GN 2-DEOXY-2-AMINOGALACTOSE
FORMUL      1GN    C6 H13 N1 O5

RESIDUE   1GP     19
CONECT      C3     4 C2   O2  1H3  2H3  
CONECT      O3     2 C2   HO3 
CONECT      C2     4 C3   O3   C1   H2  
CONECT      O2     2 C3   HO2 
CONECT      C1     4 C2   O1P 1H1  2H1  
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     HO3P    1 O3P 
CONECT     HO4P    1 O4P 
END
HET    1GP             19
HETNAM     1GP SN-GLYCEROL-1-PHOSPHATE
FORMUL      1GP    C3 H9 O6 P1

RESIDUE   1IG     55
CONECT      C1     3 N1   N3   C4  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   N4   N2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   C4   C5  
CONECT      C4     3 C1   C3   C12 
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      C5     4 C3  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     3 C12  H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   S1   C10 
CONECT      C10    3 C9   N5   C11 
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  O4   N5  
CONECT      N5     3 C10  C15  C16 
CONECT      C16    4 N5  1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  N6  
CONECT      N6     3 C17  HN6  C13 
CONECT      C13    3 N6   O1   C19 
CONECT      C19    4 C13 1H19 2H19 3H19 
CONECT      C21    4 C14 1H21 2H21 3H21 
CONECT      C20    4 C14 1H20 2H20 3H20 
CONECT      O4     1 C15 
CONECT      O1     1 C13 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HN6    1 N6  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    1IG             55
HETNAM     1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-
HETNAM   2 1IG DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]
HETNAM   3 1IG ETHYL}ACETAMIDE
FORMUL      1IG    C20 H26 N6 O2 S1

RESIDUE   1IN     96
CONECT      C1     4 C2   N1  1H1  2H1  
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  1H7  2H7  3H7  
CONECT      C8     4 C9   N3  1H8  2H8  
CONECT      C9     4 C8   N1  1H9  2H9  
CONECT      C10    4 C11  N3  1H10 2H10 
CONECT      C11    4 C10  C12  O2   H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C21  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
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 1H24 2H24 
CONECT      C27    4 C26  C28 1H27 2H27 
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  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
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 1H25 2H25 
CONECT      C29    4 C30 1H29 2H29 3H29 
CONECT      C26    4 C27  C31 1H26 2H26 
CONECT      C28    3 C27  C32  C35 
CONECT      N5     2 C34  C35 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO4    1 O4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO2    1 O2  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      HN4    1 N4  
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
END
HET    1IN             96
HETSYN     1IN L-738,317
HETNAM     1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-
HETNAM   2 1IN CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-
HETNAM   3 1IN YL-PROPIONYL)-PIPERAZINE-2-CARBOXYLIC ACID TERT-
HETNAM   4 1IN BUTYLAMIDE
FORMUL      1IN    C35 H51 N5 O5

RESIDUE   1IQ     40
CONECT      C5'    3 C4' C10'  C6' 
CONECT      C6'    3 C5'  C7'  N1' 
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      N1'    2 C6'  C2' 
CONECT      C4'    3 C5'  C3'  H4' 
CONECT      C3'    3 C4' C11'  C2' 
CONECT      C2'    3 N1'  C3'  C2  
CONECT     C11'    3 C3' O12' O13' 
CONECT     O12'    2C11' H12' 
CONECT     O13'    1C11' 
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   C7   C8  
CONECT      O6     1 C5  
CONECT      C8     4 C4   H8   C10  C9  
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT     H12'    1O12' 
CONECT      H4'    1 C4' 
CONECT     H10'    1C10' 
CONECT      H9'    1 C9' 
CONECT      H8'    1 C8' 
CONECT      H7'    1 C7' 
CONECT      HN1    1 N1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    1IQ             40
HETSYN     1IQ IMAZAQUIN
HETNAM     1IQ 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-
HETNAM   2 1IQ 2-YL)QUINOLINE-3-CARBOXYLIC ACID
FORMUL      1IQ    C17 H17 N3 O3

RESIDUE   1LG     50
CONECT      C4     4 C1   C9  1H4  2H4  
CONECT      C5     3 C2   S7   N10 
CONECT      C6     2 C2   N11 
CONECT      C8     4 C3   C12 1H8  2H8  
CONECT      C13    3 N10  C14  O15 
CONECT      C17    3 C14  C19 CL20 
CONECT      C22    3 C18  C19 CL26 
CONECT      C28    4 N23  C30 1H28 2H28 
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 1H9  2H9  
CONECT      N10    3 C5   C13  H10 
CONECT      N11    1 C6  
CONECT      C12    4 C8   C9  1H12 2H12 
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 1H27 2H27 
CONECT      C29    4 C27  O31 1H29 2H29 
CONECT      C30    4 C28  O31 1H30 2H30 
CONECT      O31    2 C29  C30 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 N10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
END
HET    1LG             50
HETNAM     1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-
HETNAM   2 1LG BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE
FORMUL      1LG    C20 H19 N3 O4 CL2 S2

RESIDUE   1LP     20
CONECT      O2     1 C1  
CONECT      C1     3 O2   C2  1H1C 
CONECT      C2     4 C1   C3   C1'  H2  
CONECT      C3     4 C2  1H3C 2H3C 3H3C 
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      H2     1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     3H3C    1 C3  
CONECT      H6'    1 C6' 
CONECT      H2'    1 C2' 
CONECT      H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     1H1C    1 C1  
END
HET    1LP             20
HETSYN     1LP (2S)-2-PHENYLPROPANAL
HETNAM     1LP TRANYLCYPROMINE
FORMUL      1LP    C9 H10 O1

RESIDUE   1LU     20
CONECT      OS     1 CA  
CONECT      CA     4 OS   C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      OXT    2 C    HXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HXT    1 OXT 
END
HET    1LU             20
HETSYN     1LU LEUCINE - ESTER MODIFICATION AT N TERMINUS
HETNAM     1LU 4-METHYL-PENTANOIC ACID-2-OXYL GROUP
FORMUL      1LU    C6 H11 O3

RESIDUE   1MA     42
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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     4 C5   N6   N1   H6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     3 C6   C2   CM1 
CONECT      CM1    4 N1  1HM1 2HM1 3HM1 
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    1MA             42
HETNAM     1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      1MA    C11 H18 N5 O7 P1

RESIDUE   1MC     16
CONECT      N3     2 C4   C2  
CONECT      C4     3 N3   N4   C5  
CONECT      N1     3 CN1  C2   C6  
CONECT      CN1    4 N1  1H1  2H1  3H1  
CONECT      C2     3 N3   N1   O2  
CONECT      O2     1 C2  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT     1H1     1 CN1 
CONECT     2H1     1 CN1 
CONECT     3H1     1 CN1 
CONECT     1HN4    1 N4  
CONECT     2HN4    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   1MG     41
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   CM1 
CONECT      CM1    4 N1  1HM1 2HM1 3HM1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
END
HET    1MG             41
HETNAM     1MG 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      1MG    C11 H16 N5 O8 P1

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   C11  C2  
CONECT      C2     3 C1   C3   S7  
CONECT      C3     3 C4   C2   H3  
CONECT      S7     4 C2   O7A  O7B  N8  
CONECT      N8     3 S7   C9   HN8 
CONECT      C9     3 N8   O9   N10 
CONECT      N10    3 C9   C2'  H10 
CONECT      C2'    3 N10  N1'  N3' 
CONECT      N1'    2 C2'  C6' 
CONECT      C6'    3 N1'  C7'  N5' 
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 1H13 2H13 3H13 
CONECT      O11    1 C11 
CONECT      O4'    2 C4'  C5' 
CONECT      C5'    4 O4' 1H5' 2H5' 3H5' 
CONECT      C7'    4 C6' 1H7' 2H7' 3H7' 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HN8    1 N8  
CONECT      H10    1 N10 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    1 C7' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     3H5'    1 C5' 
END
HET    1MM             41
HETSYN     1MM METSULFURON METHYL
HETNAM     1MM METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)
HETNAM   2 1MM AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE
FORMUL      1MM    C14 H15 N5 O6 S1

RESIDUE   1MZ     13
CONECT      N1     3 CM1  C2   C5  
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  1HM1 2HM1 3HM1 
CONECT      H2     1 C2  
CONECT      HN3    1 N3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
END
HET    1MZ             13
HETNAM     1MZ 1-METHYLIMIDAZOLE
FORMUL      1MZ    C4 H7 N2 1+

RESIDUE   1N1     59
CONECT      C1     3 N1   H1   C2  
CONECT      C2     3 C1   S    C3  
CONECT      C3     3 C2   O    N2  
CONECT      N6     3 C20  C17  C18 
CONECT      C7     3 C8   H7   C6  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C4   C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    3 C12  N4   N   
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  N5   N3  
CONECT      C14    3 N4   N3   C15 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C17 1H16 2H16  N5  
CONECT      C19    4 N5  1H19 2H19  C18 
CONECT      C20    4 N6   C21 1H20 2H20 
CONECT      C21    4 C20  O1  1H21 2H21 
CONECT      N      3 C11  HN   C   
CONECT      C      3 N    N1   S   
CONECT      N1     2 C1   C   
CONECT      S      2 C2   C   
CONECT      N2     3 C3   HN2  C4  
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 1H17 2H17 
CONECT      C18    4 N6   C19 1H18 2H18 
CONECT      O1     2 C21  HO1 
CONECT      HO1    1 O1  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HN     1 N   
CONECT      H1     1 C1  
CONECT      HN2    1 N2  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
END
HET    1N1             59
HETNAM     1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)
HETNAM   2 1N1 PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-
HETNAM   3 1N1 THIAZOLE-5-CARBOXAMIDE
FORMUL      1N1    C22 H26 N7 O2 CL1 S1

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  O1   N3  
CONECT      N3     3 C14  C15  HN3 
CONECT      C15    3 N3   C16  C20 
CONECT      C20    3 C15  C19  N4  
CONECT      C19    3 C20  C18  H19 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C18  C21  C16 
CONECT      C16    3 C15  C17  H16 
CONECT      C21    4 C17  F3   F2   F1  
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 1H25 2H25 3H25 
CONECT      N4     3 C20  C26  HN4 
CONECT      C26    3 N4   O2   C27 
CONECT      C27    4 C26  N6  1H27 2H27 
CONECT      N6     3 C27  C29  C28 
CONECT      C28    4 N6   C30 1H28 2H28 
CONECT      C29    4 N6   C5  1H29 2H29 
CONECT      C30    4 C28 1H30 2H30 3H30 
CONECT      C5     4 C29 1H5  2H5  3H5  
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C7   C4  
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  1H1  2H1  3H1  
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     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      HN4    1 N4  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      HN2    1 N2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    1N8             72
HETSYN     1N8 AMINOQUINAZOLINE 36
HETNAM     1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)
HETNAM   2 1N8 PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]
HETNAM   3 1N8 BENZAMIDE
FORMUL      1N8    C30 H31 N6 O2 F3

RESIDUE   1N9     96
CONECT      C13    3 N3   N4   N1  
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   C24  C18 
CONECT      N6     3 C19  C12  C10 
CONECT      C10    3 N6   C11  C14 
CONECT      C11    3 C10  O4   C17 
CONECT      C12    3 N6   O2   O1  
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   C30  C26 
CONECT      C26    3 C25  C32  C27 
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 1H31 2H31 3H31 
CONECT      C32    4 C26 1H32 2H32 3H32 
CONECT      O6     2 C23  C33 
CONECT      C33    4 O6  1H33 2H33 3H33 
CONECT      O2     1 C12 
CONECT      O3     2 C16  C37 
CONECT      O4     2 C11  C36 
CONECT      C36    4 O4  1H36 2H36 3H36 
CONECT      C37    4 O3  1H37 2H37 3H37 
CONECT      O5     2 C22  C7  
CONECT      C7     4 O5   C8  1H7  2H7  
CONECT      C8     4 C7   C35 1H8  2H8  
CONECT      C35    4 C8   N5  1H35 2H35 
CONECT      O7     2 C21  C34 
CONECT      C34    4 O7  1H34 2H34 3H34 
CONECT      C1     4 N2   C6  1H1  2H1  
CONECT      N2     3 C1   C2   C3  
CONECT      C3     4 N2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C35  C4   C6  
CONECT      C6     4 C1   N5  1H6  2H6  
CONECT      C2     4 N2  1H2  2H2  3H2  
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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    1N9             96
HETNAM     1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-
HETNAM   2 1N9 METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-
HETNAM   3 1N9 YL(2,4-DIMETHOXYPHENYL)CARBAMATE
FORMUL      1N9    C37 H46 N6 O7

RESIDUE   1NA     33
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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      CM     4 O1  1HM  2HM  3HM  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN2    1 N2  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
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 1H9  2H9  
CONECT      C17    3 C27  C19  H17 
CONECT      O5     1 C30 
CONECT      O4     2 C29  HO4 
CONECT      C26    4 C9   C28 1H26 2H26 
CONECT      C29    4 C8   O4   C28  H29 
CONECT      C27    4 C7   C17 1H27 2H27 
CONECT      C28    4 C26  C29 1H28 2H28 
CONECT      C19    3 C17 1H19 2H19 
CONECT      C30    3 C7   O5   H30 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H17    1 C17 
CONECT      HO4    1 O4  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H29    1 C29 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H19    1 C19 
CONECT     2H19    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   1NH     65
CONECT      C4     4 C1  1H4  2H4  3H4  
CONECT      C1     3 C4   C3   C2  
CONECT      C3     4 C1   C5  1H3  2H3  
CONECT      C5     4 C3   C7  1H5  2H5  
CONECT      C7     3 C5   C6   H7  
CONECT      C6     3 C7   C8   C9  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 C6   O8  1H9  2H9  
CONECT      O8     2 C9   C11 
CONECT      C11    4 O8   C17 1H11 2H11 
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  1H10 2H10 
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     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    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     1H10    1 C10 
CONECT     2H10    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-
HETNAM   2 1NH DIENYL TRIHYDROGEN DIPHOSPHATE
FORMUL      1NH    C24 H30 O9 P2

RESIDUE   1NI    116
CONECT      C1     4 C2  1H1  2H1  3H1  
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 1H24 2H24 3H24 
CONECT      N26    3 C21  C27  HNQ 
CONECT      C27    4 N26  C32  C28  H27 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C32    4 C27  C33  O34  H32 
CONECT      C33    4 C32  C35 1H33 2H33 
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  1H6  2H6  
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 1H25 2H25 3H25 
CONECT      C28    4 C27  C29 1H28 2H28 
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 1H39 2H39 
CONECT      C40    4 C39 1H40 2H40 3H40 
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 1H45 2H45 
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 1HN  2HN  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H20    1 C20 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      HNQ    1 N26 
CONECT      H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HNJ    1 N19 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT      HOY    1 O34 
CONECT      HN3    1 N37 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      HN'    1 N43 
CONECT      H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1HN     1 N58 
CONECT     2HN     1 N58 
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      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 
END
HET    1NI            116
HETSYN     1NI LP-130
HETNAM     1NI 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-
HETNAM   2 1NI 3-METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC
HETNAM   3 1NI ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)
HETNAM   4 1NI -PROPYL]-AMIDE
FORMUL      1NI    C45 H58 N6 O7

RESIDUE   1NT     43
CONECT      O2P    2 P   HO2P 
CONECT      P      4 O2P  O3P  O2   O1P 
CONECT      O3P    1 P   
CONECT      O1P    2 P   HO1P 
CONECT      O2     2 P    C2  
CONECT      C2     4 O2   O3   C1   CI3 
CONECT      C1     3 C2   O2'  O1  
CONECT      O1     2 C1   HO1 
CONECT      O2'    1 C1  
CONECT      O3     2 C2   HO3 
CONECT      CI3    4 C2   CA1 1HI3 2HI3 
CONECT      CA1    4 CI3  OA1  CA2  HA1 
CONECT      OA1    2 CA1 HOA1 
CONECT      CA2    4 CA1  CA3  OA2  HA2 
CONECT      OA2    2 CA2 HOA2 
CONECT      CA3    4 CA2  OA3  CA4  HA3 
CONECT      OA3    2 CA3 HOA3 
CONECT      CA4    4 CA3  CA5  OA4  HA4 
CONECT      OA4    2 CA4 HOA4 
CONECT      CA5    4 CA4  OP4 1HA5 2HA5 
CONECT      OP4    2 CA5  PA  
CONECT      PA     4 OP4  OP2  OP1  OP3 
CONECT      OP3    2 PA  HOP3 
CONECT      OP1    2 PA  HOP1 
CONECT      OP2    1 PA  
CONECT     HO2P    1 O2P 
CONECT     HO1P    1 O1P 
xxCONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT     1HI3    1 CI3 
CONECT     2HI3    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     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
CONECT     HOP3    1 OP3 
CONECT     HOP1    1 OP1 
END
HET    1NT             43
HETNAM     1NT (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-
HETNAM   2 1NT BIS(PHOSPHONOOXY)OCTANOIC ACID
FORMUL      1NT    C8 H18 O15 P2

RESIDUE   1P3     25
CONECT      C2     4 C3  1H2C 2H2C 3H2C 
CONECT      C3     4 C2   C4   C20  H3  
CONECT      C20    4 C3   N1  1H20 2H20 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      N1     3 C20  C6   C10 
CONECT      C6     4 C5   N1  1H6C 2H6C 
CONECT      C7     4 C10 1H7C 2H7C 3H7C 
CONECT      C10    3 N1   C7   O11 
CONECT      O11    1 C10 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
END
HET    1P3             25
HETNAM     1P3 (3R)-1-ACETYL-3-METHYLPIPERIDINE
FORMUL      1P3    C8 H15 N1 O1

RESIDUE   1PA     29
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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  1HH  2HH  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
xxCONECT      HO1    1 O1  
xxCONECT      HXT    1 OXT 
END
HET    1PA             29
HETNAM     1PA PHENYLMETHYLACETIC ACID ALANINE
FORMUL      1PA    C11 H13 N1 O4

RESIDUE   1PB     32
CONECT      CP     3 CO   HP   CQ  
CONECT      CA     3 CG   CB   HA  
CONECT      CB     3 CA   CC   HB  
CONECT      CC     4 CB   CD  1HCC 2HCC 
CONECT      CD     4 CC   C1  1HDC 2HDC 
CONECT      CG     3 CA   CH   CL  
CONECT      CH     3 CG   CI   HH  
CONECT      CI     3 CH   CJ   HI  
CONECT      C1     3 CD   CR   CN  
CONECT      CJ     3 CI   CK   HJ  
CONECT      CK     3 CJ   CL   HK  
CONECT      CL     3 CG   CK   HL  
CONECT      CN     3 C1   HN   CO  
CONECT      CO     3 CP   CN   HO  
CONECT      CQ     3 CP   HQ   CR  
CONECT      CR     3 C1   CQ   HR  
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HH     1 CH  
CONECT      HL     1 CL  
CONECT      HI     1 CI  
CONECT      HJ     1 CJ  
CONECT      HK     1 CK  
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT      HR     1 CR  
CONECT      HN     1 CN  
CONECT      HQ     1 CQ  
CONECT      HP     1 CP  
CONECT      HO     1 CO  
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  1HP  2HP  
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  1HH  2HH  
CONECT      CI     4 CH   CJ  1HI  2HI  
CONECT      CJ     4 CI   CK  1HJ  2HJ  
CONECT      CK     4 CJ   CL  1HK  2HK  
CONECT      CL     4 CG   CK  1HL  2HL  
CONECT      NM     3 CG   CN   CR  
CONECT      CN     4 NM   CO  1HN  2HN  
CONECT      CO     4 CP   CN  1HO  2HO  
CONECT      CQ     4 CP   CR  1HQ  2HQ  
CONECT      CR     4 NM   CQ  1HR  2HR  
CONECT      HB     1 CB  
CONECT      HC     1 CC  
CONECT      HD     1 CD  
CONECT      HE     1 CE  
CONECT      HF     1 CF  
CONECT     1HP     1 CP  
CONECT     2HP     1 CP  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT     1HJ     1 CJ  
CONECT     2HJ     1 CJ  
CONECT     1HK     1 CK  
CONECT     2HK     1 CK  
CONECT     1HL     1 CL  
CONECT     2HL     1 CL  
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     1HO     1 CO  
CONECT     2HO     1 CO  
CONECT     1HQ     1 CQ  
CONECT     2HQ     1 CQ  
CONECT     1HR     1 CR  
CONECT     2HR     1 CR  
END
HET    1PC             43
HETSYN     1PC PHENCYCLIDINE
HETNAM     1PC 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE
FORMUL      1PC    C17 H25 N1

RESIDUE   1PE     38
CONECT      OH2    2 C12  HO2 
CONECT      C12    4 OH2  C22 1H12 2H12 
CONECT      C22    4 C12  OH3 1H22 2H22 
CONECT      OH3    2 C22  C23 
CONECT      C13    4 C23  OH4 1H13 2H13 
CONECT      C23    4 OH3  C13 1H23 2H23 
CONECT      OH4    2 C13  C24 
CONECT      C14    4 C24  OH5 1H14 2H14 
CONECT      C24    4 OH4  C14 1H24 2H24 
CONECT      OH5    2 C14  C25 
CONECT      C15    4 C25  OH6 1H15 2H15 
CONECT      C25    4 OH5  C15 1H25 2H25 
CONECT      OH6    2 C15  C26 
CONECT      C16    4 C26  OH7 1H16 2H16 
CONECT      C26    4 OH6  C16 1H26 2H26 
CONECT      OH7    2 C16  HO7 
CONECT      HO2    1 OH2 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      HO7    1 OH7 
END
HET    1PE             38
HETSYN     1PE PEG400
HETNAM     1PE PENTAETHYLENE GLYCOL
FORMUL      1PE    C10 H22 O6

RESIDUE   1PG     41
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT      O1     2 C2   C1  
CONECT      O2     2 C3   C4  
CONECT      C3     4 C2   O2  1H3  2H3  
CONECT      C4     4 O2   C5  1H4  2H4  
CONECT      C5     4 C4   O3  1H5  2H5  
CONECT      O3     2 C5   C6  
CONECT      C6     4 O3   C7  1H6  2H6  
CONECT      C7     4 C6   O4  1H7  2H7  
CONECT      O4     2 C7   C8  
CONECT      C8     4 O4   C9  1H8  2H8  
CONECT      C9     4 C8   O5  1H9  2H9  
CONECT      O5     2 C9   C10 
CONECT      C10    4 O5   C11 1H10 2H10 
CONECT      C11    4 C10  O6  1H11 2H11 
CONECT      O6     2 C11  HO6 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HO6    1 O6  
END
HET    1PG             41
HETNAM     1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-
HETNAM   2 1PG ETHANOL
FORMUL      1PG    C11 H24 O6

RESIDUE   1PI     33
CONECT      C2     4 C3   C17  C1   H2  
CONECT      C3     4 C2   NE  1H3  2H3  
CONECT      N      3 C15 1HN  2HN  
CONECT      C15    4 N    C16  C17  H15 
CONECT      C16    3 C15  O5   O6  
CONECT      O5     1 C16 
CONECT      O6     2 C16  HO6 
CONECT      C17    4 C2   C15 1H17 2H17 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NE     3 C3   CZ   CD  
CONECT      CD     4 NE   CG  1HD  2HD  
CONECT      CG     4 CD   C1  1HG  2HG  
CONECT      C1     4 C2   CG  1H1  2H1  
CONECT      NH1    2 CZ   HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H15    1 C15 
xxCONECT      HO6    1 O6  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
END
HET    1PI             33
HETNAM     1PI 3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L-ALANINE
FORMUL      1PI    C9 H18 N4 O2

RESIDUE   1PM     58
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    3 C11  C13  H12 
CONECT      C13    3 N12  C14  N21 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  N16  H15 
CONECT      N16    3 C11  C15  H16 
CONECT      N21    3 C13  C22  C26 
CONECT      C22    3 N21  C23  H22 
CONECT      C23    3 C22  N24  H23 
CONECT      N24    3 C23  C25  C27 
CONECT      C25    3 N24  C26  H25 
CONECT      C26    3 N21  C25  C31 
CONECT      C27    3 N24  O28  O29 
CONECT      O28    1 C27 
CONECT      O29    2 C27  C30 
CONECT      C30    4 O29 1H30 2H30 3H30 
CONECT      C31    4 C26  C32 1H31 2H31 
CONECT      C32    3 C31  O33  N34 
CONECT      O33    1 C32 
CONECT      N34    3 C32  H35  C36 
CONECT      C36    4 N34  C41 1H36 2H36 
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 1H48 2H48 
CONECT      O49    2 C45  C48 
CONECT      H35    1 N34 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT      H46    1 C46 
CONECT      H43    1 C43 
CONECT      H42    1 C42 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H25    1 C25 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      H12    1 N12 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H16    1 N16 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
END
HET    1PM             58
HETNAM     1PM N-[(1,3-BENZODIOXOL-5-YL)METHYL]-1-[2-(1H-IMIDAZOL-1-
HETNAM   2 1PM YL)PYRIMIDIN-4-YL]- 4-(METHOXYCARBONYL)-PIPERAZINE-2-
HETNAM   3 1PM ACETAMIDE
FORMUL      1PM    C23 H23 N7 O5

RESIDUE   1PN     37
CONECT      S1     2 C2   C5  
CONECT      C2     3 S1   C3   H2  
CONECT      C3     3 C2   N4   C9  
CONECT      C5     4 S1   C6   N4   H5  
CONECT      C7     3 O8   C6   N4  
CONECT      O8     1 C7  
CONECT      C6     4 C5   C7   C15  H6  
CONECT      N4     3 C3   C5   C7  
CONECT      C9     3 C3   O10  O11 
CONECT      O10    1 C9  
CONECT      O11    2 C9   C12 
CONECT      C12    4 O11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C6   C16  O17  H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      O17    2 C15  C18 
CONECT      C18    3 O17  O19  C20 
CONECT      O19    1 C18 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H6     1 C6  
CONECT      H15    1 C15 
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    1PN             37
HETNAM     1PN (5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-
HETNAM   2 1PN CARBOXYLATEPROPANE
FORMUL      1PN    C13 H17 N1 O5 S1

RESIDUE   1PP     51
CONECT      O27    2 C17  H27 
CONECT      C17    4 O27  N16  N18  H17 
CONECT      N18    3 C17  C19  H18 
CONECT      C19    3 N18  C20  C24 
CONECT      C20    3 C19 CL25  C21 
CONECT     CL25    1 C20 
CONECT      C21    3 C20 CL26  C22 
CONECT     CL26    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    4 N16  C10  N7   H11 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  C12  N8  
CONECT      C12    4 C9   C15  C14  C13 
CONECT      C15    4 C12 1H15 2H15 3H15 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      N8     3 C9   N7   HN8 
CONECT      N7     3 C11  N8   C5  
CONECT      C5     3 N7   C4   C6  
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     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H16    1 N16 
CONECT      H17    1 C17 
CONECT      H27    1 O27 
CONECT      H18    1 N18 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      HN8    1 N8  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
END
HET    1PP             51
HETNAM     1PP (S)-{[(3R)-5-TERT-BUTYL-2-PHENYL-2,3-DIHYDRO-1H-
HETNAM   2 1PP PYRAZOL-3-YL]AMINO}[(2,3-DICHLOROPHENYL)AMINO]METHANOL
FORMUL      1PP    C20 H24 N4 O1 CL2

RESIDUE   1PR     64
CONECT      O9'    2 P7'  H9' 
CONECT      O8'    2 P7'  H8' 
CONECT     1O0'    1 P7' 
CONECT      O6'    2 C5'  P7' 
CONECT      C5'    4 O6'  C4' 1H5' 2H5' 
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  1HN9 2HN9 
CONECT      N6     3 C5   C7   HN6 
CONECT      C5     3 N1   C4   N6  
CONECT      C7     4 N6   N8  1H7  2H7  
CONECT      C1"    4 C2"  N8  1H"  2H"  
CONECT      C2"    3 C1"  C3"  O2" 
CONECT      C3"    4 C2"  C4"  O3"  H3" 
CONECT      C4"    4 C3"  C5"  O4"  H4" 
CONECT      C5"    4 C4"  O6" 1H5" 2H5" 
CONECT      N8     3 C7   C1"  HN8 
CONECT      O2"    1 C2" 
CONECT      O3"    2 C3"  HO3 
CONECT      O4"    2 C4"  HO4 
CONECT      O6"    2 C5"  P7" 
CONECT      P7"    4 O6" 1O2"  O8"  O9" 
CONECT     1O2"    1 P7" 
CONECT      O8"    2 P7"  H8" 
CONECT      O9"    2 P7"  H9" 
CONECT      P7'    4 O9'  O8' 1O0'  O6' 
xxCONECT      H8'    1 O8' 
xxCONECT      H9'    1 O9' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    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     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT      HN6    1 N6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H"     1 C1" 
CONECT     2H"     1 C1" 
CONECT      H3"    1 C3" 
CONECT      HO3    1 O3" 
CONECT      H4"    1 C4" 
CONECT      HO4    1 O4" 
CONECT     1H5"    1 C5" 
CONECT     2H5"    1 C5" 
xxCONECT      H8"    1 O8" 
xxCONECT      H9"    1 O9" 
END
HET    1PR             64
HETNAM     1PR [(2R,3S,4R,5R)-5-{4-(AMINOCARBONYL)-5-[({[(3R,4R)-3,4-
HETNAM   2 1PR DIHYDROXY-2-OXO-5-(PHOSPHONOOXY)PENTYL]AMINO}METHYL)
HETNAM   3 1PR AMINO]-1H-IMIDAZOL-1-YL}-3,4-DIHYDROXYTETRAHYDROFURAN-
HETNAM   4 1PR 2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      1PR    C15 H27 N5 O15 P2

RESIDUE   1PS     24
CONECT      N1     3 C3   C1   C6  
CONECT      C1     3 N1   H1   C2  
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  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   S1  
CONECT      S1     4 C8   O1   O2   O3  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     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 N1 O3 S1

RESIDUE   1PT     23
CONECT     PT      2 N1   N2  
CONECT      N1     4PT   1H1  2H1   C1  
CONECT      N2     4PT   1H2  2H2   C2  
CONECT      C1     4 N1   C2   C6   H1  
CONECT      C2     4 N2   C1   C3   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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

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 1H6  2H6  
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 1H11 2H11 
CONECT      C12    4 C6   C11 1H12 2H12 
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      H8     1 C8  
CONECT      H14    1 C14 
CONECT      H9     1 C9  
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H10    1 N10 
CONECT      H16    1 N16 
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   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  1HB  2HB  
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     1HB     1 CB  
CONECT     2HB     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   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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO2 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO2 
CONECT      C1*    4 N1   O4*  C2*  H1* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     2HO2    1 O2* 
CONECT     3HO2    1 O3* 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
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   1SA     14
CONECT      S1     4 O1   O2   N1   C1  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N1     3 S1  1HN1 2HN1 
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  1HN4 2HN4 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    1SA             14
HETNAM     1SA 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      1SA    C2 H4 N4 O2 S2

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   C11  C2  
CONECT      C2     3 C1   C3   S7  
CONECT      C3     3 C4   C2   H3  
CONECT      S7     4 C2   O7A  O7B  N8  
CONECT      N8     3 S7   C9   HN8 
CONECT      C9     3 N8   O9   N10 
CONECT      N10    3 C9   C2'  H10 
CONECT      C2'    3 N10  N3'  N1' 
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 1H13 2H13 3H13 
CONECT      O11    1 C11 
CONECT      C8'    4 C4' 1H8' 2H8' 3H8' 
CONECT      C7'    4 C6' 1H7' 2H7' 3H7' 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HN8    1 N8  
CONECT      H10    1 N10 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT      H5'    1 C5' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    1 C7' 
END
HET    1SM             41
HETSYN     1SM SULFOMETURON METHYL
HETNAM     1SM METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]
HETNAM   2 1SM CARBONYL}AMINO)SULFONYL]BENZOATE
FORMUL      1SM    C15 H16 N4 O5 S1

RESIDUE   1SQ     19
CONECT      N1     3 C2  1HN1 2HN1 
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   C11  C7  
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     1HN1    1 N1  
CONECT     2HN1    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   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   C23  N6  
CONECT      N6     3 C5   C7   C24 
CONECT      C7     3 N6   C22  C8  
CONECT      C8     3 C7   C16  N9  
CONECT      N9     3 C8   C10  C28 
CONECT      C10    3 N9   C15  C11 
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  O33  C26  H25 
CONECT      C26    4 C25  C27  N31  H26 
CONECT      C27    4 C26  C28 1H27 2H27 
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 1H32 2H32 3H32 
CONECT      O33    2 C25  C34 
CONECT      C34    4 O33 1H34 2H34 3H34 
CONECT      C35    4 C24 1H35 2H35 3H35 
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     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     HN31    1 N31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    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-
HETNAM   2 1ST (METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,
HETNAM   3 1ST 9A,15-TRIAZADIBENZO[B,H]CYCLONONA[1,2,3,4-JKL]
HETNAM   4 1ST CYCLOPENTA[E]-AS-INDACEN-14-ONE
FORMUL      1ST    C28 H24 N4 O4

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   C11  C2  
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 1H13 2H13 3H13 
CONECT      O11    1 C11 
CONECT      S7     4 C2   O7A  O7B  N8  
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   C10  C2' 
CONECT      C2'    3 N10  N1'  N3' 
CONECT      N1'    2 C2'  C6' 
CONECT      C6'    3 N1'  C7'  N5' 
CONECT      N5'    2 C6'  C4' 
CONECT      C4'    3 N5'  N3'  O4' 
CONECT      N3'    2 C2'  C4' 
CONECT      C10    4 N10 1H10 2H10 3H10 
CONECT      O4'    2 C4'  C5' 
CONECT      C5'    4 O4' 1H5' 2H5' 3H5' 
CONECT      C7'    4 C6' 1H7' 2H7' 3H7' 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HN8    1 N8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    1 C7' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     3H5'    1 C5' 
END
HET    1TB             44
HETSYN     1TB TRIBENURON METHYL
HETNAM     1TB METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)
HETNAM   2 1TB CARBAMOYLSULFAMOYL]BENZOATE
FORMUL      1TB    C15 H17 N5 O6 S1

RESIDUE   1TP     59
CONECT      N1*    2 C2*  C6* 
CONECT      C2*    3 N1*  C2A  N3* 
CONECT      C2A    4 C2* 1H2A 2H2A 3H2A 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 N3*  N4*  C5* 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT      C5*    3 C4*  C6*  C7* 
CONECT      C6*    3 N1*  C5*  H6* 
CONECT      C7*    4 C5* 1H7* 2H7*  N3  
CONECT      N3     3 C7*  C2   C4  
CONECT      C2     4 N3   H2   S1   C15 
CONECT      S1     2 C2   C5  
CONECT      C5     4 S1   H5   C4   C5A 
CONECT      C4     4 N3   C5   H4   C4A 
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      C5A    4 C5  1H5A 2H5A  C5B 
CONECT      C5B    4 C5A 1H5B 2H5B  O5G 
CONECT      O5G    2 C5B  P1  
CONECT      P1     4 O5G  O11  O12  O13 
CONECT      O11    2 P1   P2  
CONECT      O12    2 P1  1H6A 
CONECT      O13    2 P1  3HO1 
CONECT      P2     4 O11  O21  O22  O23 
CONECT      O21    1 P2  
CONECT      O22    2 P2  1H6B 
CONECT      O23    2 P2  3HO2 
CONECT      C15    4 C2   O25  C35  C25 
CONECT      O25    2 C15  H25 
CONECT      C35    4 C15 1H35 2H35 3H35 
CONECT      C25    3 C15  O35  O45 
CONECT      O35    1 C25 
CONECT      O45    2 C25  H45 
CONECT      H6*    1 C6* 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT      H25    1 O25 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
xxCONECT      H45    1 O45 
xxCONECT     1H6A    1 O12 
xxCONECT     1H6B    1 O22 
xxCONECT     3HO1    1 O13 
xxCONECT     3HO2    1 O23 
END
HET    1TP             59
HETNAM     1TP 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)
HETNAM   2 1TP METHYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1,
HETNAM   3 1TP 3-THIAZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY-
HETNAM   4 1TP 1LAMBDA~5~-DIPHOSPHOX-1-EN-2-IUM 3-OXIDE
FORMUL      1TP    C15 H27 N4 O10 P2 S1

RESIDUE   1TQ     32
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   NE1  HD1 
CONECT      CD2    3 CG   CE3  CE2 
CONECT      NE1    3 CD1  CE2 HNE1 
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   HOXT 
CONECT      O2     2 CZ2  HO2 
CONECT      CH3    3 O1   N2   HH3 
CONECT      N2     3 CH2  CH3  HN2 
CONECT      O1     1 CH3 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT     HNE1    1 NE1 
CONECT      HE3    1 CE3 
CONECT      HZ3    1 CZ3 
xxCONECT     HOXT    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   1TY     41
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  OX1 
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   HOH 
CONECT      C3'    3 C4'  C2'  H3' 
CONECT      C2'    3 C3'  C1'  H2' 
CONECT      C1'    3 C2'  C2   C6' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C5'    3 C6'  C4'  H5' 
CONECT      C4'    3 C3'  C5'  H4' 
CONECT      C2     4 C1'  C1  1H2  2H2  
CONECT      C1     4 NX1  C2  1H1  2H1  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H2'    1 C2' 
CONECT      HOH    1 OH  
CONECT      HE1    1 CE1 
xxCONECT      HXT    1 OXT 
END
HET    1TY             41
HETNAM     1TY 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]
HETNAM   2 1TY CYCLOHEXA-1,4-DIEN-1-YL}ALANINE
FORMUL      1TY    C17 H18 N2 O4

RESIDUE   1UN     85
CONECT      C1     4 C2   C6   C10  H1  
CONECT      C2     4 C1   C3   C9   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      N7     3 C8   C10  C18 
CONECT      C8     4 N7   C9   C11  H8  
CONECT      C9     4 C2   C8  1H9  2H9  
CONECT      C10    4 C1   N7  1H10 2H10 
CONECT      C11    3 C8   N12  O17 
CONECT      N12    3 C11  C13  HNC 
CONECT      C13    4 N12  C14  C15  C16 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    4 C13 1H16 2H16 3H16 
CONECT      O17    1 C11 
CONECT      C18    4 N7   C19 1H18 2H18 
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 1H23 2H23 
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 1H39 2H39 3H39 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HNC    1 N12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      HOL    1 O21 
CONECT      HNM    1 N22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      HO     1 O38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
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-
HETNAM   2 1UN PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-
HETNAM   3 1UN CARBOXYLIC ACID TERT-BUTYLAMIDE
FORMUL      1UN    C32 H45 N3 O4 S1

RESIDUE   200     23
CONECT      N      3 CA   H   1HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CD2    3 CG  1HD2  CE2 
CONECT      CE1    3 CD1  CZ  1HE1 
CONECT      CE2    3 CD2 1HE2  CZ  
CONECT      CZ     3 CE1  CE2 CL   
CONECT     CL      1 CZ  
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT     1HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD2    1 CD2 
CONECT     1HE2    1 CE2 
CONECT     1HE1    1 CE1 
CONECT     1HD1    1 CD1 
END
HET    200             23
HETNAM     200 4-CHLORO-L-PHENYLALANINE
FORMUL      200    C9 H10 N1 O2 CL1

RESIDUE   201     39
CONECT      C4     3 C5   C2   C6  
CONECT      C2     3 C4   H2   C3  
CONECT      C3     3 C2   C1   C23 
CONECT      C1     3 C3   H1   C7  
CONECT      C7     3 C1   C6   C11 
CONECT      C6     3 C4   C7   H6  
CONECT      C23    3 C3   C9   C8  
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  C18  C19 
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 1HN1 2HN1 
CONECT      O1     2 C5   HO1 
CONECT      O2     1 C5  
xxCONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H8     1 C8  
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H19    1 C19 
END
HET    201             39
HETSYN     201 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC
HETSYN   2 201 ACID
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     2BR    H1  
CONECT      O2     1BR   
CONECT      O3     1BR   
CONECT      H1     1 O1  
END
HET    202              5
HETNAM     202 BROMIC ACID
FORMUL      202    H1 O3 BR1

RESIDUE   203     16
CONECT      O19    1 C18 
CONECT      C18    3 O19  N17  C13 
CONECT      N17    3 C18  S16  H17 
CONECT      C13    3 C18  N12  C14 
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
HETNAM   2 203 2,2-DIOXIDE
FORMUL      203    C4 H4 N4 O3 S1

RESIDUE   204     22
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   O3  1H2  2H2  
CONECT      O3     2 C2   C4  
CONECT      C4     3 O3   C6   O5  
CONECT      O5     1 C4  
CONECT      C6     3 C4   C12  C7  
CONECT      C7     3 C6   H7   N8  
CONECT      N8     2 C7   C9  
CONECT      C9     3 N8   N11  N10 
CONECT      N10    3 C9  1H10 2H10 
CONECT      N11    2 C9   C12 
CONECT      C12    3 C6   N11  O13 
CONECT      O13    2 C12  H13 
CONECT      H13    1 O13 
CONECT      H7     1 C7  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    204             22
HETNAM     204 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL
HETNAM   2 204 ESTER
FORMUL      204    C7 H9 N3 O3

RESIDUE   205     27
CONECT      C1     3 C2   H1   C6  
CONECT      C2     3 C1   C3   N17 
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C18  C4  
CONECT      C4     3 C5   H4   C3  
CONECT      C3     3 C2   C4   O17 
CONECT      C11    3 C12  C10 CL17 
CONECT      C10    3 C11  C8   C15 
CONECT      C8     3 C10  N17  O17 
CONECT      C12    3 C11  C13  H12 
CONECT      C14    3 C15  H14  C13 
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 
xxCONECT      H19    1 O19 
CONECT      H4     1 C4  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H1     1 C1  
CONECT      H6     1 C6  
END
HET    205             27
HETNAM     205 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC
HETNAM   2 205 ACID
FORMUL      205    C14 H7 N1 O3 CL2

RESIDUE   207     36
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   N2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   N9   C5  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 N1   C5   O6  
CONECT      O6     2 C6   C9  
CONECT      C9     4 O6   C10 1H9C 2H9C 
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   H8   N9  
CONECT      N9     3 C4   C8   H9  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      C10    4 C9   C15  C11  H10 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C10  C14 1H15 2H15 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H3     1 C3  
CONECT      H9     1 N9  
CONECT      H8     1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
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 1H30 2H30 3H30 
CONECT      C28    4 C30  O25 1H28 2H28 
CONECT      O25    2 C28  C15 
CONECT      C15    4 O25  C13  C19  H15 
CONECT      C13    3 C15  O20  O22 
CONECT      O22    2 C13 HO22 
CONECT      O20    1 C13 
CONECT      C19    4 C15  C18 1H19 2H19 
CONECT      C18    3 C19  C21  C17 
CONECT      C21    3 C18  C14  H21 
CONECT      C17    3 C18  C11  H17 
CONECT      C11    3 C17  C8   C12 
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  1H9  2H9  
CONECT      C3     3 C9   C7   N2  
CONECT      C7     3 C3   O5   C26 
CONECT      C26    4 C7  1H26 2H26 3H26 
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     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H15    1 C15 
xxCONECT     HO22    1 O22 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H21    1 C21 
CONECT      H17    1 C17 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H14    1 C14 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    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-
HETNAM   2 208 YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID
FORMUL      208    C24 H23 N2 O4 CL1

RESIDUE   209     23
CONECT      N1     3 C6   C2   C15 
CONECT      C2     3 N1   C3   O20 
CONECT      C3     3 C2   N7   C4  
CONECT      C4     3 C3   N9   N5  
CONECT      N5     3 C4   C6   C11 
CONECT      C6     3 N1   N5   O19 
CONECT      N7     2 C3   C8  
CONECT      C8     3 N7   N10  N9  
CONECT      N9     3 C4   C8   HN9 
CONECT      N10    3 C8  1H10 2H10 
CONECT      C11    4 N5  1H11 2H11 3H11 
CONECT      C15    4 N1  1H15 2H15 3H15 
CONECT      O19    1 C6  
CONECT      O20    1 C2  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      HN9    1 N9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    209             23
HETNAM     209 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE
FORMUL      209    C7 H9 N5 O2

RESIDUE   20S     68
CONECT      C4     3 O17  O7   C7  
CONECT      C7     4 C4   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12  H4   H11 
CONECT      C12    4 C11  C31  H5   H12 
CONECT      C1     4 C17  O2   C2   H1  
CONECT      C2     4 C1   C3   O4   H2  
CONECT      C3     4 C2   C13  O5   H3  
CONECT      C13    4 C3   O2   O6   C18 
CONECT      O2     2 C1   C13 
CONECT      O4     2 C2   HO4 
CONECT      C17    4 C1   O1  1H17 2H17 
CONECT      O1     2 C17  HO1 
CONECT      C18    4 C13  O3  1H18 2H18 
CONECT      O3     2 C18  HO3 
CONECT      O5     2 C3   HO5 
CONECT      C21    4 O6   O15  C24  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      O6     2 C13  C21 
CONECT      C32    4 C29  O17 1H32 2H32 
CONECT      O17    2 C4   C32 
CONECT      C31    4 C12 1H31 2H31 3H31 
CONECT      O7     1 C4  
CONECT      HO1    1 O1  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H1     1 C1  
CONECT      H21    1 C21 
CONECT      H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H4     1 C11 
CONECT      H11    1 C11 
CONECT      H5     1 C12 
CONECT      H12    1 C12 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H16    1 C16 
CONECT     HO13    1 O13 
CONECT      H27    1 C27 
CONECT     HO11    1 O11 
CONECT      H24    1 C24 
CONECT      HO9    1 O9  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      HO5    1 O5  
CONECT      H2     1 C2  
CONECT      HO4    1 O4  
END
HET    20S             68
HETNAM     20S BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-
HETNAM   2 20S GLUCOPYRANOSIDE
FORMUL      20S    C20 H36 O12

RESIDUE   210     24
CONECT      P1     4 O5   O2   O3   C7  
CONECT      O2     2 P1   HO2 
CONECT      O3     2 P1   HO3 
CONECT      O5     1 P1  
CONECT      C7     4 P1   C16  O14  P8  
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 1H16 2H16 
CONECT      C19    4 C16  N22 1H19 2H19 
CONECT      N22    3 C19 1H22 2H22 
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
CONECT     HO10    1 O10 
CONECT     HO12    1 O12 
CONECT     HO14    1 O14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H22    1 N22 
CONECT     2H22    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  1H1  2H1  
CONECT      C2     4 O1   C1  1H2  2H2  
CONECT      O3     2 C6   HO3 
CONECT      C3     4 C4   N1  1H3  2H3  
CONECT      C4     4 O2   C3  1H4  2H4  
CONECT      C5     4 C6   N1  1H5  2H5  
CONECT      C6     4 O3   C5  1H6  2H6  
CONECT      N1     3 C1   C3   C5  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    211             25
HETNAM     211 2,2',2''-NITRILOTRIETHANOL
FORMUL      211    C6 H15 N1 O3

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   C30  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C11  C15  H10 
CONECT      C11    3 C10  C35  C12 
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  C61  C25 
CONECT      C25    3 C20  C24  H25 
CONECT      C30    4 C4   C32  C35  N31 
CONECT      N31    3 C30  N47  C43 
CONECT      C32    4 C21  C30 1H32 2H32 
CONECT      C35    4 C11  C30 1H35 2H35 
CONECT      C40    3 C41  C45  H40 
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C41  N46  C43 
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  C66  C62 
CONECT      C62    3 C61  C63  H62 
CONECT      C63    3 C62  P71  C64 
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 
xxCONECT      H73    1 O73 
xxCONECT      H74    1 O74 
CONECT      H64    1 C64 
CONECT      H65    1 C65 
CONECT      H66    1 C66 
CONECT      H62    1 C62 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
CONECT      H25    1 C25 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H10    1 C10 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
xxCONECT      H56    1 O56 
xxCONECT      H58    1 O58 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H41    1 C41 
CONECT      H40    1 C40 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
END
HET    213             76
HETNAM     213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-
HETNAM   2 213 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,
HETNAM   3 213 1'-BIPHENYL-3-YLPHOSPHONIC ACID
FORMUL      213    C34 H29 N3 O6 F2 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   C30  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C11  C15  H10 
CONECT      C11    3 C10  C35  C12 
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  C68  C25 
CONECT      C25    3 C20  C24  H25 
CONECT      C30    4 C4   C32  C35  N31 
CONECT      N31    3 C30  N47  C43 
CONECT      C32    4 C21  C30 1H32 2H32 
CONECT      C35    4 C11  C30 1H35 2H35 
CONECT      C40    3 C41  C45  H40 
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C41  N46  C43 
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 C67  C63  H62 
CONECT      C71    4 C67 1H71 2H71 3H71 
CONECT      C63    3 C62  C64  H63 
CONECT      C64    3 C61  C63  C65 
CONECT      C65    3 C64  C70  N66 
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     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     3H71    1 C71 
CONECT      H62    1 C62 
CONECT      H63    1 C63 
CONECT      H61    1 C61 
CONECT      H69    1 C69 
xxCONECT      H80    1 O80 
xxCONECT      H81    1 O81 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
CONECT      H25    1 C25 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H10    1 C10 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
xxCONECT      H56    1 O56 
xxCONECT      H57    1 O57 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H41    1 C41 
CONECT      H40    1 C40 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
END
HET    214             84
HETNAM     214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-
HETNAM   2 214 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)
HETNAM   3 214 PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID
FORMUL      214    C38 H32 N4 O6 F2 P2

RESIDUE   215     61
CONECT      C3     3 N4   C2   C8  
CONECT      C5     3 C6   N4   N1  
CONECT      C6     3 C5   C17  C21 
CONECT      C21    3 C6   C20  H21 
CONECT      C23    4 C24  O22 1H23 2H23 
CONECT      C31    4 C32  C30 1H31 2H31 
CONECT      C32    3 C31  C28  N33 
CONECT      O34    2 N33  H34 
CONECT      N33    2 C32  O34 
CONECT      C30    4 C31  C29 1H30 2H30 
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   N1   C7  
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  O22  C18 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C6   C18  H17 
CONECT      O22    2 C23  C19 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      N25    3 C24  C27  C26 
CONECT      C27    4 N25 1H27 2H27 3H27 
CONECT      C26    4 N25 1H26 2H26 3H26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      HN1    1 N1  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H34    1 O34 
END
HET    215             61
HETNAM     215 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-
HETNAM   2 215 PYRIDIN-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 1H21 2H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22 1H23 2H23 
CONECT      C31    4 C3   C32 1H31 2H31 
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 1H61 2H61 
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 1H71 2H71 
CONECT      C72    3 C71  C73  H72 
CONECT      C73    3 C72 1H73 2H73 
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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT      H63    1 C63 
CONECT      H64    1 C64 
CONECT      H65    1 C65 
CONECT      H66    1 C66 
CONECT      H67    1 C67 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT      H72    1 C72 
CONECT     1H73    1 C73 
CONECT     2H73    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  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5  1H6  2H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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 1HM2 2HM2 3HM2 
CONECT      C2A    3 CM2  N3A  N1A 
CONECT      N1A    2 C2A  C6A 
CONECT      C6A    3 N1A  C5A  H6A 
CONECT      C5A    3 C6A  C7A  C4A 
CONECT      C7A    4 C5A  N3  1H7A 2H7A 
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   C4   CM6 
CONECT      CM6    4 C5   CM7 1HM6 2HM6 
CONECT      CM7    4 CM6  OM7 1HM7 2HM7 
CONECT      OM7    2 CM7 HOM7 
CONECT      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C4A    3 C5A  N4A  N3A 
CONECT      N4A    3 C4A 1H4A 2H4A 
CONECT      N3A    2 C2A  C4A 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     HOM7    1 OM7 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H4A    1 N4A 
CONECT     2H4A    1 N4A 
END
HET    218             38
HETNAM     218 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-
HETNAM   2 218 HYDROXYETHYL)-2-METHYLPYRIDINIUM
FORMUL      218    C14 H19 N4 O1 1+

RESIDUE   219     38
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    1 P9  
CONECT      C12    4 O10 1H12 2H12  C21 
CONECT      O17    1 C7  
CONECT      O19    2 P9   H19 
CONECT      C21    3 C12  C28  C24 
CONECT      C24    4 C21  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C21  C27 1H28 2H28 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H24    1 C24 
CONECT     2H25    1 C25 
CONECT     2H26    1 C26 
CONECT     2H27    1 C27 
CONECT     2H28    1 C28 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
xxCONECT      H19    1 O19 
CONECT      H6     1 C6  
END
HET    219             38
HETSYN     219 PAS219
HETNAM     219 CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE
FORMUL      219    C14 H18 O5 P1

RESIDUE   220     39
CONECT      O1     1 C1  
CONECT      C1     3 O1   C2   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   C15 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  C14 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    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   N9   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C8  
CONECT      C7     4 C2   F19  F18  F20 
CONECT      C8     4 C6   F22  F21  F23 
CONECT      N9     3 C4   C10  HN9 
CONECT      C10    4 N9   C11  S14  H10 
CONECT      C11    4 C10  C16  C12  H11 
CONECT      C12    3 C11  N13  O15 
CONECT      N13    3 C12 1H13 2H13 
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     1H13    1 N13 
CONECT     2H13    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-
HETNAM   2 221 CYANO-3-THIOXOPROPANAMIDE
FORMUL      221    C12 H9 N3 O1 F6 S1

RESIDUE   222     56
CONECT      C13    3 C14  O18  N11 
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   N11  C3  
CONECT      C3     3 C2  CL1   C4  
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  N21  N17 
CONECT      N17    2 N11  C16 
CONECT      O18    1 C13 
CONECT      N21    3 C16  C23  C22 
CONECT      C22    4 N21  C24 1H22 2H22 
CONECT      C23    3 N21  C33  C37 
CONECT      C33    3 C23  C34  H33 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C34  F42  C36 
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 1H24 2H24 
CONECT      C27    4 C24  N30 1H27 2H27 
CONECT      N30    3 C27  C43  C46 
CONECT      C43    3 N30  O55  C44 
CONECT      C44    3 C43  C47  C45 
CONECT      C45    3 C44  C50  C46 
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     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H36    1 C36 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    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-
HETNAM   2 222 OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-
HETNAM   3 222 ISOINDOLE-1,3(2H)-DIONE
FORMUL      222    C27 H19 N4 O3 CL2 F1

RESIDUE   223     36
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      C4     3 C5   C9   N3  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      C8     3 N7   C9   H8  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N3     2 C2   C4  
CONECT      C9     3 C4   C8   C10 
CONECT      N7     3 C5   C8   HN7 
CONECT      C10    4 C9   N1* 1H10 2H10 
CONECT      N1*    3 C10  C6*  C2* 
CONECT      C6*    4 N1*  C4* 1H6* 2H6* 
CONECT      C4*    4 C6*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* HO5* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* HO3* 
CONECT      C2*    4 N1*  C3* 1H2* 2H2* 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HN7    1 N7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO5*    1 O5* 
CONECT      H3*    1 C3* 
CONECT     HO3*    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    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)
HETNAM   2 223 METHYL]-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  1H4  2H4  
CONECT      C5     4 C4   O2   C8   O1  
CONECT      O1     2 C5   C7  
CONECT      O2     2 C5   C6  
CONECT      C6     4 O2   C7  1H6  2H6  
CONECT      C7     4 O1   C6  1H7  2H7  
CONECT      C8     4 C5   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
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     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     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)
HETSYN   2 224 METHYL]-1,3-DIOXOLANE
HETNAM     224 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}
HETNAM   2 224 METHYL)-1H-IMIDAZOLE
FORMUL      224    C15 H17 N2 O2 CL1

RESIDUE   227     63
CONECT      C34    4 N33 1H34 2H34 3H34 
CONECT      C32    4 N33  C30 1H32 2H32 
CONECT      C4     3 C9   C1   H4  
CONECT      C7     3 C13  C3   H7  
CONECT      C9     3 C4   O14  C13 
CONECT      C13    3 C7   C9   O17 
CONECT      C20    3 C15  C24  C16 
CONECT      C21    4 O17 1H21 2H21 3H21 
CONECT      N5     3 C10  C2   C11 
CONECT      C18    4 O14 1H18 2H18 3H18 
CONECT      C16    4 C20  C11 1H16 2H16 
CONECT      O17    2 C13  C21 
CONECT      C19    3 S22  C23  C15 
CONECT      O26    1 S22 
CONECT      S22    4 C19  O26  N25  O27 
CONECT      O27    1 S22 
CONECT      N25    3 S22  C30  C29 
CONECT      C30    4 C32  N25 1H30 2H30 
CONECT      N33    3 C34  C32  C31 
CONECT      C31    4 N33  C29 1H31 2H31 
CONECT      C29    4 N25  C31 1H29 2H29 
CONECT      C23    3 C19  C28  H23 
CONECT      C28    3 C23  C24  H28 
CONECT      C15    3 C20  C19  C10 
CONECT      C10    4 N5   C15 1H10 2H10 
CONECT      C24    3 C20  C28  H24 
CONECT      C11    4 N5   C16 1H11 2H11 
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     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H23    1 C23 
CONECT      H28    1 C28 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H24    1 C24 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
END
HET    227             63
HETNAM     227 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-
HETNAM   2 227 3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE
FORMUL      227    C24 H29 N5 O4 S1

RESIDUE   228     55
CONECT      C28    3 C23  C27  H28 
CONECT      C27    3 C28  O31  C26 
CONECT      O31    2 C27  C30 
CONECT      C30    4 O31  O29 1H30 2H30 
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 1H22 2H22 
CONECT      C21    4 C22  N20 1H21 2H21 
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 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  N13 1H14 2H14 
CONECT      N13    3 C17  C14  C1  
CONECT      C1     3 N13  C6   N1  
CONECT      N1     2 C1   C3  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C12  N4  
CONECT      C12    4 C5  1H12 2H12 3H12 
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     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     HN20    1 N20 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H6     1 C6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    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-
HETNAM   2 228 YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE
FORMUL      228    C22 H24 N6 O3

RESIDUE   22M     34
CONECT      C1     3 C2   C9   H1  
CONECT      C2     3 C1   C3   C6  
CONECT      C3     3 C2   N5   N4  
CONECT      N4     2 C3   HN4 
CONECT      N5     3 C3  1HN5 2HN5 
CONECT      C6     3 C2   C7   H6  
CONECT      C7     3 C6   N19  C8  
CONECT      C8     3 C7   C9   C10 
CONECT      C9     3 C1   C8   H9  
CONECT      C10    3 C8   C11  H10 
CONECT      C11    3 C10  N19  C12 
CONECT      C12    3 C11  C17  C13 
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 1H18 2H18 3H18 
CONECT      N19    3 C7   C11 HN19 
CONECT      H1     1 C1  
CONECT      HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    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   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 1H19 2H19 
CONECT      C10    3 C9   C11  O10 
CONECT      O10    2 C10  C18 
CONECT      C18    4 O10 1H18 2H18 3H18 
CONECT      C20    4 C19  N21 1H20 2H20 
CONECT      N21    3 C20  C22  C26 
CONECT      C22    4 N21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25  C27  H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 N21  C25 1H26 2H26 
CONECT      C27    4 C24  C28 1H27 2H27 
CONECT      C28    4 C27 C27' 1H28 2H28 
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'    3C13' C14'  H7' 
CONECT      C8'    3 C9' C14'  H8' 
CONECT      C9'    3 C8' C10'  H9' 
CONECT     C11'    3C15' C10' H11' 
CONECT     C12'    3 C4'  C5' C17' 
CONECT     C13'    3 C6'  N7' C16' 
CONECT     C14'    3 N7'  C8' C15' 
CONECT     C15'    3C11' C14' C16' 
CONECT     C16'    3C13' C15' C17' 
CONECT     C17'    3 C1' C12' C16' 
CONECT     C19'    4 N2' C20' 3H19 4H19 
CONECT     C10'    3 C9' C11' O10' 
CONECT     O10'    2C10' C18' 
CONECT     C18'    4O10' 4H18 5H18 6H18 
CONECT     C20'    4C19' N21' 3H20 4H20 
CONECT     N21'    3C20' C22' C26' 
CONECT     C22'    4N21' C23' 3H22 4H22 
CONECT     C23'    4C22' C24' 3H23 4H23 
CONECT     C24'    4C23' C25' C27' H24' 
CONECT     C25'    4C24' C26' 3H25 4H25 
CONECT     C26'    4N21' C25' 3H26 4H26 
CONECT     C27'    4 C28 C24' 3H27 4H27 
CONECT      H1     1 C1  
CONECT      H1'    1 C1' 
CONECT      H3     1 C3  
CONECT      H3'    1 C3' 
CONECT      H4     1 C4  
CONECT      H4'    1 C4' 
CONECT      H5     1 C5  
CONECT      H5'    1 C5' 
CONECT      H6     1 C6  
CONECT      H6'    1 C6' 
CONECT      H7     1 N7  
CONECT      H7'    1 N7' 
CONECT      H8     1 C8  
CONECT      H8'    1 C8' 
CONECT      H9     1 C9  
CONECT      H9'    1 C9' 
CONECT      H11    1 C11 
CONECT     H11'    1C11' 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     4H18    1C18' 
CONECT     5H18    1C18' 
CONECT     6H18    1C18' 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1C19' 
CONECT     4H19    1C19' 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1C20' 
CONECT     4H20    1C20' 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1C22' 
CONECT     4H22    1C22' 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1C23' 
CONECT     4H23    1C23' 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1C25' 
CONECT     4H25    1C25' 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1C26' 
CONECT     4H26    1C26' 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1C27' 
CONECT     4H27    1C27' 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H24    1 C24 
CONECT     H24'    1C24' 
END
HET    232            113
HETSYN     232 BIS INTERCALATOR D232
HETNAM     232 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-
HETNAM   2 232 ETHYL]-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      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 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-
HETNAM   2 233 2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER
FORMUL      233    C14 H26 N2 O8

RESIDUE   234     46
CONECT      C1     3 C6   C2   F1  
CONECT      C2     3 C1   C7   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   C8  
CONECT      C5     3 C4   H5   C6  
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  C16  C15 
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   H8   C41 
CONECT      C32    3 O3   C33  C37 
CONECT      C33    3 C32  H33  C34 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C34  H35  C36 
CONECT      C36    3 C35  O14  C37 
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  1H39 2H39 3H39 
CONECT      O14    2 C36  H14 
CONECT      O3     2 C32  C40 
CONECT      C40    4 O3   C41 1H40 2H40 
CONECT      C41    3 C8   C40  H41 
CONECT      F1     1 C1  
xxCONECT      HO1    1 O1  
CONECT      H15    1 C15 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H14    1 O14 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
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 N1 O7 F1

RESIDUE   239     42
CONECT      N18    2 H18  C17 
CONECT      C17    3 N18  N19  C12 
CONECT      N19    3 C17 1H19 2H19 
CONECT      C12    3 C17  C13  C11 
CONECT      C13    3 C12  H13  C3  
CONECT      C3     3 C13  C4   C2  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C1   C23 
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C3   C1   C10 
CONECT      C10    3 C2   H10  C11 
CONECT      C11    3 C12  C10  H11 
CONECT      C23    3 C6   O35  N24 
CONECT      O35    1 C23 
CONECT      N24    3 C23  H24  C25 
CONECT      C25    3 N24  C30  C26 
CONECT      C30    3 C25  H30  C29 
CONECT      C29    3 C30  H29  C28 
CONECT      C28    3 C29  C27  C37 
CONECT      C27    3 C28  H27  C26 
CONECT      C26    3 C25  C27  H26 
CONECT      C37    4 C28 1H37 2H37  N38 
CONECT      N38    3 C37 1H38 2H38 
CONECT      H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    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     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 N38 
CONECT     2H38    1 N38 
END
HET    239             42
HETSYN     239 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-
HETSYN   2 239 NAPHTHALENECARBOXAMIDINE
HETNAM     239 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-
HETNAM   2 239 2-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   23D     51
CONECT      CAS    3 CAQ  CAM  HAS 
CONECT      CAQ    3 CAS  CAP CLAR 
CONECT     CLAR    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   C5   N1  
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 1HAZ 2HAZ 
CONECT      CBA    4 CAZ 1HBA 2HBA 3HBA 
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 1HAF 2HAF 
CONECT      CAE    4 CAF  CAD 1HAE 2HAE 
CONECT      CAD    4 CAE  CAC 1HAD 2HAD 
CONECT      CAC    4 CAD  CAA 1HAC 2HAC 
CONECT      CAA    4 CAG  CAC  NAB  HAA 
CONECT      NAB    3 CAA 1HAB 2HAB 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     3HBA    1 CBA 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT      H8     1 C8  
CONECT      HN6    1 N6  
CONECT      HAN    1 CAN 
CONECT      HAO    1 CAO 
CONECT      HAP    1 CAP 
CONECT      HAS    1 CAS 
CONECT      HN2    1 N2  
CONECT      HAG    1 CAG 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT      HAA    1 CAA 
CONECT     1HAB    1 NAB 
CONECT     2HAB    1 NAB 
END
HET    23D             51
HETNAM     23D N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-
HETNAM   2 23D ETHYL-9H-PURINE-2,6-DIAMINE
FORMUL      23D    C19 H24 N7 CL1

RESIDUE   23F     21
CONECT      N      3 CA   HN   HN2 
CONECT      CA     3 N    C    CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      CB     3 CA  2HB   CG  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CD2    3 CG   HD2  CE2 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CE2    3 CD2  HE2  CZ  
CONECT      CZ     3 CE1  CE2  HZ  
CONECT      OXT    1 C   
xxCONECT      HO     1 O   
CONECT      HN     1 N   
CONECT      HN2    1 N   
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    23F             21
HETSYN     23F DEHYDROPHENYLALANINE
HETNAM     23F (2Z)-2-AMINO-3-PHENYLACRYLIC ACID
FORMUL      23F    C9 H9 N1 O2

RESIDUE   23M     34
CONECT      C1     3 C16  C5   C2  
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 1H12 2H12 3H12 
CONECT      C13    3 C2   C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C17  C16 
CONECT      C16    3 C1   C15  H16 
CONECT      C17    3 C15  N19  N18 
CONECT      N18    2 C17 HN18 
CONECT      N19    3 C17 1H19 2H19 
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT     HN18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
END
HET    23M             34
HETNAM     23M 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
FORMUL      23M    C16 H15 N3

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    3SEL   CZ3  HZ2 
CONECT      CZ3    3 CD2  CZ2  HZ3 
CONECT      CB     4 CG   CA  1HB  2HB  
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 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
CONECT      H      1 N   
CONECT      HN2    1 N   
END
HET    23S             24
HETNAM     23S (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)-
HETNAM   2 23S PROPIONIC ACID
FORMUL      23S    C9 H10 N2 O2 SE1

RESIDUE   23T     45
CONECT      PA     4 O5*  O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  HO2A 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C2   C6  
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   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
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  O2G  O1G  O3G 
CONECT      O1G    2 PG  HO1G 
CONECT      O2G    1 PG  
CONECT      O3G    2 PG  HO3G 
CONECT     HO2A    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     HO2B    1 O2B 
CONECT     HO1G    1 O1G 
CONECT     HO3G    1 O3G 
END
HET    23T             45
HETNAM     23T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
FORMUL      23T    C10 H17 N2 O13 P3

RESIDUE   242     48
CONECT      C4     3 N3   C2   H4  
CONECT      C2     3 C4   C8   C3  
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   C16  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C3   C10  H11 
CONECT      N15    3 C1  1H15 2H15 
CONECT      C16    3 C9   C21  C17 
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 1H25 2H25 3H25 
CONECT      C29    3 C18  N31  O30 
CONECT      O30    1 C29 
CONECT      N31    3 C29  C32 HN31 
CONECT      C32    3 N31  C37  C33 
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  F1   F2   F3  
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     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    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-
HETNAM   2 242 (TRIFLUOROMETHYL)PHENYL]BENZAMIDE
FORMUL      242    C23 H17 N4 O1 F3

RESIDUE   244     31
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C13  C3  
CONECT      C3     3 C2   C4   O9  
CONECT      C4     3 C3   C11  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   O12 
CONECT      O9     2 C3   C10 
CONECT      C10    3 O9   C18  C11 
CONECT      C11    3 C4   C10  H11 
CONECT      O12    2 C6   H12 
CONECT      C13    4 C2   C14 1H13 2H13 
CONECT      C14    2 C13  N17 
CONECT      N17    1 C14 
CONECT      C18    3 C10  C23  C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  O28  C22 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C18  C22  H23 
CONECT      O28    2 C21  H28 
CONECT      H28    1 O28 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H11    1 C11 
CONECT      H5     1 C5  
CONECT      H12    1 O12 
CONECT      H1     1 C1  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
END
HET    244             31
HETNAM     244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]
HETNAM   2 244 ACETONITRILE
FORMUL      244    C16 H11 N1 O3

RESIDUE   24A     61
CONECT      C0A    4 C1A 1H0A 2H0A 3H0A 
CONECT      C1A    4 C0A  N9A 1H1A 2H1A 
CONECT      N9A    3 C1A  C8A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
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  CR6  CR2 
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  1HAB 2HAB 
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 1HS1 2HS1 
CONECT      CS1    4 NS1  CS6  CS2  HS1 
CONECT      CS2    4 CS1  CS3 1HS2 2HS2 
CONECT      CS3    4 CS2  CS4 1HS3 2HS3 
CONECT      CS4    4 C2A  CS3  CS5  HS4 
CONECT      CS5    4 CS4  CS6 1HS5 2HS5 
CONECT      CS6    4 CS1  CS5 1HS6 2HS6 
CONECT     1H0A    1 C0A 
CONECT     2H0A    1 C0A 
CONECT     3H0A    1 C0A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT      H8A    1 C8A 
CONECT      H6A    1 N6A 
CONECT      HR6    1 CR6 
CONECT      HR5    1 CR5 
CONECT      HR3    1 CR3 
CONECT      HR2    1 CR2 
xxCONECT      HA1    1 OA1 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
xxCONECT      HB1    1 OB1 
xxCONECT      HB2    1 OB2 
CONECT      HS4    1 CS4 
CONECT     1HS5    1 CS5 
CONECT     2HS5    1 CS5 
CONECT     1HS6    1 CS6 
CONECT     2HS6    1 CS6 
CONECT      HS1    1 CS1 
CONECT     1HS1    1 NS1 
CONECT     2HS1    1 NS1 
CONECT     1HS2    1 CS2 
CONECT     2HS2    1 CS2 
CONECT     1HS3    1 CS3 
CONECT     2HS3    1 CS3 
END
HET    24A             61
HETNAM     24A {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]
HETNAM   2 24A AMINO}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  1H7  2H7  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
END
HET    24B             16
HETSYN     24B 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-
HETSYN   2 24B (HYDROXYMETHYL)BENZENE
HETNAM     24B (2,4-DIFLUOROPHENYL)METHANOL
FORMUL      24B    C7 H6 O1 F2

RESIDUE   24I     37
CONECT      O5     1 C14 
CONECT      C14    3 O5   O6   C13 
CONECT      O6     2 C14  H6  
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C10 1H12 2H12 
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  1H7C 2H7C 
CONECT      P1     4 C7   O1   O2   C6  
CONECT      O1     1 P1  
CONECT      O2     2 P1   H20 
CONECT      C6     4 P1   C8  1H6C 2H6C 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H10    1 C10 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
xxCONECT      H4     1 O4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H5     1 C5  
CONECT      HA     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
xxCONECT      H20    1 O2  
END
HET    24I             37
HETNAM     24I (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}
HETNAM   2 24I PENTANEDIOIC ACID
FORMUL      24I    C13 H16 O6 I1 P1

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  1HN  2HN  
CONECT      CM     4 C4  1HM  2HM  3HM  
CONECT      H5     1 C5  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    24T             13
HETNAM     24T 2-AMINO-4-METHYLTHIAZOLE
FORMUL      24T    C4 H6 N2 S1

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 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20  C25  C26 
CONECT      C20    3 C15  C19  C21 
CONECT      C23    4 C16 1H23 2H23 3H23 
CONECT      C24    4 C16 1H24 2H24 3H24 
CONECT      C25    4 C19 1H25 2H25 3H25 
CONECT      C26    4 C19 1H26 2H26 3H26 
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 
xxCONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    254             57
HETSYN     254 SR11254
HETNAM     254 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-
HETNAM   2 254 TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-
HETNAM   3 254 CARBOXYLIC ACID
FORMUL      254    C26 H27 N1 O3

RESIDUE   256     21
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   C8   S10 
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      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
xxCONECT      H9     1 O9  
CONECT      H12    1 O12 
END
HET    256             21
HETSYN     256 RU79256
HETNAM     256 PHENYL(SULFO)ACETIC ACID
FORMUL      256    C8 H7 O5 S1

RESIDUE   25A    105
CONECT      O1P    2 P    H1P 
CONECT      P      4 O1P  O5*  O2P  O3P 
CONECT      O2P    2 P    H2P 
CONECT      O3P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  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   C4   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
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* O15* O11P O12P 
CONECT     O11P    2 P1  H11P 
CONECT     O12P    1 P1  
CONECT     O15*    2 P1  C15* 
CONECT     C15*    4O15* C14*           
CONECT     C14*    4C15* C13* O14* H14* 
CONECT     O14*    2C14* C11* 
CONECT     C11*    4O14* C12*  N19 H11* 
CONECT      N19    3C11*  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 1H16 2H16 
CONECT     C12*    4C11* O12* C13* H12* 
CONECT     O12*    2C12*  P2  
CONECT     C13*    4C14* C12* O13* H13* 
CONECT     O13*    2C13*  H1  
CONECT      P2     4O12* O25* O21P O22P 
CONECT     O21P    2 P2  H21P 
CONECT     O22P    1 P2  
CONECT     O25*    2 P2  C25* 
CONECT     C25*    4O25* C24*           
CONECT     C24*    4C25* O24* C23* H24* 
CONECT     O24*    2C24* C21* 
CONECT     C21*    4O24*  N29 C22* H21* 
CONECT      N29    3C21*  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 1H26 2H26 
CONECT     C22*    4C21* C23* O22* H22* 
CONECT     O22*    2C22*  H5  
CONECT     C23*    4C24* C22* O23* H23* 
CONECT     O23*    2C23*  H4  
CONECT     1H26    1 N26 
CONECT     2H26    1 N26 
CONECT      H22    1 C22 
CONECT      H28    1 C28 
CONECT     H21*    1C21* 
CONECT     H24*    1C24* 
CONECT             1C25* 
CONECT             1C25* 
CONECT     H21P    1O21P 
CONECT     H12*    1C12* 
CONECT     H13*    1C13* 
CONECT      H1     1O13* 
CONECT     H14*    1C14* 
CONECT             1C15* 
CONECT             1C15* 
CONECT     H11P    1O11P 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H3     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     H11*    1C11* 
CONECT      H18    1 C18 
CONECT      H12    1 C12 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT     H23*    1C23* 
CONECT      H4     1O23* 
CONECT     H22*    1C22* 
CONECT      H5     1O22* 
END
HET    25A            105
HETNAM     25A 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')
HETNAM   2 25A ADENOSINE
FORMUL      25A    C30 H38 N15 O19 P3

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  1HN  2HN  
CONECT      CM     4 C5  1HM  2HM  3HM  
CONECT      HN3    1 N3  
CONECT      H4     1 C4  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    25T             14
HETNAM     25T 2-AMINO-5-METHYLTHIAZOLE
FORMUL      25T    C4 H7 N2 S1 1+

RESIDUE   262     20
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   O8   C6  
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      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
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   26A     38
CONECT      C10    4 N6  1H10 2H10 3H10 
CONECT      N6     3 C10  C9   C6  
CONECT      C9     4 N6  1H9  2H9  3H9  
CONECT      C6     3 N6   C5   N1  
CONECT      C5     3 C6   N7   C4  
CONECT      C4     3 C5   N9   N3  
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   C2*  O4*  H1* 
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 O4*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  H5* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H5*    1 O5* 
CONECT      H2     1 C2  
END
HET    26A             38
HETNAM     26A 6N-DIMETHYLADENOSINE
FORMUL      26A    C12 H17 N5 O4

RESIDUE   26C     25
CONECT      O17    1 C15 
CONECT      C15    3 O17  O16  C6  
CONECT      O16    2 C15  H16 
CONECT      C6     3 C15  C5   C1  
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   C8   C12 
CONECT      C12    3 C7   C11  F2  
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      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
END
HET    26C             25
HETNAM     26C 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
FORMUL      26C    C13 H8 O2 F2

RESIDUE   26D     15
CONECT      N1     3 C3  1HN1 2HN1 
CONECT      C3     3 N1   C5   N3  
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  1HN2 2HN2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    26D             15
HETNAM     26D PYRIDINE-2,6-DIAMINE
FORMUL      26D    C5 H7 N3

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  1HN2 2HN2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
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     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HO     1 O72 
END
HET    26P             24
HETNAM     26P 2-AMINO-6-OXOPIMELIC ACID
FORMUL      26P    C7 H11 N1 O5

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  1H2  2H2  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
END
HET    270             17
HETSYN     270 ZK-800270
HETNAM     270 2H-BENZOIMIDAZOL-2-YLAMINE
FORMUL      270    C7 H7 N3

RESIDUE   272     27
CONECT      C1     3 C2   O24  C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   O10  C4  
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  C18  C14 
CONECT      C14    3 C13  O23  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  O22  C17 
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      H22    1 O22 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H23    1 O23 
CONECT      H15    1 C15 
CONECT      H2     1 C2  
CONECT      H24    1 O24 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
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   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 1H21 2H21 3H21 
CONECT      C20    3 C19  C23  N3  
CONECT      C23    4 C20 1H23 2H23 3H23 
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  1H7C 2H7C 3H7C 
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  1H24 2H24 
CONECT      C27    4 C24  N5  1H27 2H27 
CONECT      N5     3 C27  C28  C26 
CONECT      C28    4 N5  1H28 2H28 3H28 
CONECT      C26    4 N5   C25 1H26 2H26 
CONECT      C25    4 C26  N4  1H25 2H25 
CONECT      N4     3 C22  C24  C25 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    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     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
END
HET    274             69
HETSYN     274 MET KINASE INHIBITOR
HETNAM     274 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-
HETNAM   2 274 METHYLPIPERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}
HETNAM   3 274 METHYLENE)-N-METHYL-2-OXOINDOLINE-5-SULFONAMIDE
FORMUL      274    C28 H30 N5 O4 CL1 S1

RESIDUE   277     53
CONECT      C1     4 C2   C6  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C15  C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5   N20  H6  
CONECT      C15    4 C3   C17  C35  H15 
CONECT      C17    4 C15  N33  C18  H17 
CONECT      C18    3 C17  N19  O32 
CONECT      N19    3 C18  C42  C45 
CONECT      N20    3 C6   C23  C22 
CONECT      C22    3 N20  O31  C27 
CONECT      C23    4 N20 1H23 2H23 3H23 
CONECT      C27    4 C22 1H27 2H27 3H27 
CONECT      O31    1 C22 
CONECT      O32    1 C18 
CONECT      N33    3 C17 1H33 2H33 
CONECT      C35    4 C15 1H35 2H35 3H35 
CONECT      C42    4 N19  C43 1H42 2H42 
CONECT      C43    4 C42  C44  F52  H43 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    4 N19  C44 1H45 2H45 
CONECT      F52    1 C43 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    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-
HETNAM   3 277 METHYLACETAMIDE
FORMUL      277    C17 H30 N3 O2 F1

RESIDUE   288     47
CONECT      C1     3 C3   C4   C2  
CONECT      C2     3 C1   C6   N5  
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  CL11  C9  
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 1H14 2H14 
CONECT      C15    3 C14  N16  O17 
CONECT      N16    3 C15  C19  C18 
CONECT      O17    1 C15 
CONECT      C18    4 N16  C21  C20  H18 
CONECT      C19    4 N16  C22 1H19 2H19 
CONECT      C20    4 C18  C23 1H20 2H20 
CONECT      C21    4 C18  C24 1H21 2H21 
CONECT      C22    4 C19  O25 1H22 2H22 
CONECT      C23    4 C20  C24 1H23 2H23 
CONECT      C24    4 C21  C23 1H24 2H24 
CONECT      O25    2 C22  H25 
CONECT      H25    1 O25 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H12    1 N12 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H9     1 C9  
CONECT      H6     1 C6  
CONECT      HN5    1 N5  
CONECT      H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
END
HET    288             47
HETNAM     288 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-
HETNAM   2 288 HYDROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE
FORMUL      288    C18 H22 N3 O3 CL1

RESIDUE   292     39
CONECT      C1     4 C2   C3  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
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 1H11 2H11 
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     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H7     1 N7  
CONECT      H9     1 N9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
END
HET    292             39
HETSYN     292 PNU-292137 INHIBITOR
HETNAM     292 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)
HETNAM   2 292 ACETAMIDE
FORMUL      292    C18 H17 N3 O1

RESIDUE   299     25
CONECT      C1     3 H1   C6   C2  
CONECT      C2     3 C1   C7   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C11  C5  
CONECT      C5     3 C4   C6   O13 
CONECT      C6     3 C1   C5   C12 
CONECT      C7     4 C2  1H7  2H7  3H7  
CONECT      C11    3 C4   H11  O20 
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      H12    1 C12 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H11    1 C11 
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   2A6     45
CONECT      C2     3 N1   N3   N2  
CONECT      C8     3 N7   N9   H8  
CONECT      C10    4 C11  O6  1H10 2H10 
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
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      H2     1 N2  
CONECT      H8     1 C8  
CONECT      H7     1 N7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
END
HET    2A6             45
HETNAM     2A6 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
FORMUL      2A6    C18 H21 N5 O1

RESIDUE   2AA     75
CONECT      C13    4 N5  1H13 2H13 3H13 
CONECT      N5     3 C13  C11  C12 
CONECT      C12    4 N5  1H12 2H12 3H12 
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*  N4   O3*  O4* 
CONECT      O3*    1 S1  
CONECT      O4*    1 S1  
CONECT      N4     3 S1   C1*  HN4 
CONECT      C1*    4 N4   C9  1H1* 2H1* 
CONECT      C9     4 C1*  O2* 1H9  2H9  
CONECT      O2*    2 C9   P2  
CONECT      P2     4 O2*  O8   O1*  O9  
CONECT      O1*    1 P2  
CONECT      O9     2 P2   HO9 
CONECT      O8     2 P2   P1  
CONECT      P1     4 O8   O5   O7   O6  
CONECT      O7     1 P1  
CONECT      O6     2 P1   HO6 
CONECT      O5     2 P1   C14 
CONECT      C14    4 O5   C8  1H14 2H14 
CONECT      C8     4 C14  O2   H8   C7  
CONECT      O2     2 C8   C5  
CONECT      C7     4 C8   C6   H7   O4  
CONECT      O4     2 C7   HO4 
CONECT      C6     4 C7   O3   H6   C5  
CONECT      O3     2 C6   HO3 
CONECT      C5     4 O2   C6   H5   N3  
CONECT      N3     3 C5   C4   C1  
CONECT      C4     3 N3   H4   C3  
CONECT      C3     3 C4   H3   C2  
CONECT      C2     3 C3   N1   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     2 C2   C1  
CONECT      C1     3 N3   N1   O1  
CONECT      O1     1 C1  
CONECT      HO3    1 O3  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
xxCONECT      HO6    1 O6  
xxCONECT      HO9    1 O9  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT      HN4    1 N4  
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H7     1 C7  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    2AA             75
HETNAM     2AA 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]
HETNAM   2 2AA SULFONYL}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO}
HETNAM   3 2AA CYT
FORMUL      2AA    C23 H31 N5 O13 P2 S1

RESIDUE   2AB     23
CONECT      C1     4 C2   N9  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1HN9 2HN9 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H12    1 O12 
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  1HN  2HN  
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  1H8  2H8  3H8  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HO     1 O   
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     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* 1H5* 2H5* 
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  1H6N 2H6N 
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* 1HN  2HN  
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H8     1 C8  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H2     1 C2  
END
HET    2AD             33
HETNAM     2AD 2'-AMINO-2'-DEOXYADENOSINE
FORMUL      2AD    C10 H14 N6 O3

RESIDUE   2AF     15
CONECT      N      3 C1  1HN  2HN  
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     1HN     1 N   
CONECT     2HN     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   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 1H12 2H12 
CONECT      C13    4 C5   C12  O14  H13 
CONECT      O14    2 C13  H14 
CONECT      C24    4 C1   C25 1H24 2H24 
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 1H41 2H41 
CONECT      N42    3 C41  N43  C44 
CONECT      N43    3 N42  C45  H43 
CONECT      C44    4 N42  C78 1H44 2H44 
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 1H49 2H49 3H49 
CONECT      C50    4 C48 1H50 2H50 3H50 
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 1H91 2H91 3H91 
CONECT      C92    4 C48 1H92 2H92 3H92 
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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H36    1 O36 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H4     1 N4  
CONECT      H5     1 C5  
CONECT      H13    1 C13 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 O14 
CONECT      H26    1 C26 
CONECT      H30    1 C30 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H43    1 N43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      H47    1 C47 
CONECT      H51    1 N51 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     3H92    1 C92 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     3H91    1 C91 
CONECT      H79    1 C79 
CONECT      H82    1 C82 
CONECT      H80    1 C80 
CONECT      H83    1 C83 
CONECT      H93    1 C93 
CONECT      H94    1 C94 
CONECT      H98    1 C98 
CONECT      H95    1 C95 
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)
HETNAM   3 2AH -BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-
HETNAM   4 2AH CARBAMIC ACID METHYL ESTER
FORMUL      2AH    C39 H45 N5 O6

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  1HN1 2HN1 
CONECT      O2     1 C2  
CONECT      HN7    1 N7  
CONECT      HN3    1 N3  
CONECT     1HN1    1 N1  
CONECT     2HN1    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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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      HN     1 N   
CONECT      HO3    1 O3  
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      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    2AN             34
HETNAM     2AN 1-ANILINO-8-NAPHTHALENE SULFONATE
FORMUL      2AN    C16 H13 N1 O3 S1

RESIDUE   2AO     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HCA  CB  
CONECT      C      4 CA   OXT 1HC  2HC  
CONECT      CB     4 CA  1HCB 2HCB  CG  
CONECT      CG     4 CB  1HCG 2HCG  CD  
CONECT      CD     4 CG  1HCD 2HCD  CE  
CONECT      CE     4 CD  1HCE 2HCE 3HCE 
CONECT      OXT    2 C    HXT 
CONECT      HXT    1 OXT 
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT      HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT     3HCE    1 CE  
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   N    C3  
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  1HN  2HN  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN1    1 N1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    2AP             14
HETNAM     2AP 2-AMINOPYRIDINE
FORMUL      2AP    C5 H7 N2 1+

RESIDUE   2AQ     19
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     3 N1   N11  C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C10  C6  
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     1HN1    1 N1  
CONECT     2HN1    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 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  CX*  C3* 
CONECT      CX*    4 C4* 1HX* 2HX*  C1* 
CONECT      C1*    4 CX*  H1*  N9   C2* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   N6   C5  
CONECT      N6     3 C6  1H6  2H6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2*    4 C1* 2H2* 1H2*  C3* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1HX*    1 CX* 
CONECT     2HX*    1 CX* 
CONECT      H1*    1 C1* 
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
CONECT     2H2*    1 C2* 
CONECT     1H2*    1 C2* 
CONECT      H3*    1 C3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H3T    1 O3* 
END
HET    2AR             38
HETSYN     2AR [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-
HETSYN   2 2AR PHOSPHATE
HETNAM     2AR 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE
FORMUL      2AR    C11 H16 N5 O5 P1

RESIDUE   2AS     19
CONECT      N      3 CA   H    HN  
CONECT      CB     4 CG   CA   CBB  HB  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    1 CG  
CONECT      OD2    2 CG  HOD2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CBB    4 CB  1HBB 2HBB 3HBB 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN     1 N   
CONECT      HB     1 CB  
CONECT      HA     1 CA  
xxCONECT     HOD2    1 OD2 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
xxCONECT      HXT    1 OXT 
END
HET    2AS             19
HETNAM     2AS BETA-METHYL-ASPARTIC ACID
FORMUL      2AS    C5 H9 N1 O4

RESIDUE   2AT     44
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2*  CB' 
CONECT      CB'    4 O2*  CC' 1HB' 2HB' 
CONECT      CC'    3 CB'  CD'  HC' 
CONECT      CD'    3 CC' 1HD' 2HD' 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1HD'    1 CD' 
CONECT     2HD'    1 CD' 
CONECT      HC'    1 CC' 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HN3    1 N3  
xxCONECT     2HOP    1 O2P 
END
HET    2AT             44
HETNAM     2AT 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE
FORMUL      2AT    C13 H19 N2 O9 P1

RESIDUE   2AU     33
CONECT      O3P    1 P   
CONECT      P      3 O3P  O1P  O5* 
CONECT      O1P    2 P   1H1P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1*  N2* 1H2* 
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* 1HA  2H2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT     1H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1HA     1 N2* 
CONECT     2H2*    1 N2* 
xxCONECT     1H1P    1 O1P 
END
HET    2AU             33
HETNAM     2AU 2'-AMINOURIDINE
FORMUL      2AU    C9 H13 N3 O7 P1

RESIDUE   2AZ     66
CONECT      C1     4 C6   C4  1H1  2H1  
CONECT      C9     4 C11  C4   N38  H9  
CONECT      C11    3 C9   N22  N12 
CONECT      C14    3 C15  C21  N13 
CONECT      C15    3 C14 CL2   C16 
CONECT      C16    3 C15  C18  H16 
CONECT      C21    3 C14  O37  N22 
CONECT      C27    3 C29  C26  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  1H6  2H6  
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 1H23 2H23 
CONECT      C26    3 C27  C35  C23 
CONECT      C29    3 C27  C31  H29 
CONECT      O37    1 C21 
CONECT      N38    3 C9   C51  C39 
CONECT      C39    4 N38  C42 1H39 2H39 
CONECT      C42    4 C39  C45 1H42 2H42 
CONECT      C45    4 C42  N48 1H45 2H45 
CONECT      N48    3 C45 1H48 2H48 
CONECT      C51    3 N38  C53  O52 
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  C63  C59 
CONECT      C59    3 C58  C61  H59 
CONECT      C61    3 C53  C59  H61 
CONECT      C63    4 C58 1H63 2H63 3H63 
CONECT     1H1     1 C1  
CONECT     2H1     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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H29    1 C29 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H48    1 N48 
CONECT     2H48    1 N48 
CONECT      H54    1 C54 
CONECT      H56    1 C56 
CONECT      H59    1 C59 
CONECT      H61    1 C61 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     3H63    1 C63 
END
HET    2AZ             66
HETNAM     2AZ N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-
HETNAM   2 2AZ DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)
HETNAM   3 2AZ METHYL]-4-METHYLBENZAMIDE
FORMUL      2AZ    C28 H30 N5 O2 CL1

RESIDUE   2BD     46
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  N9   H1*  C2* 
CONECT      O6     1 C6  
CONECT      C6     3 O6   C5   N1  
CONECT      C5     3 C6   C4   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   H8   N9  
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  HAN  CAO 
CONECT      CAL    3 CAN  CAM 2HAL 
CONECT      CAM    3 CAL 1HAM 2HAM 
CONECT      CAO    4 CAN 1HAO 2HAO  OAP 
CONECT      OAP    2 CAO  HAP 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     2HAL    1 CAL 
CONECT      HAN    1 CAN 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT      HAP    1 OAP 
CONECT      H3T    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    2BD             46
HETNAM     2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO
HETNAM   2 2BD PHOSPHORIC ACID
FORMUL      2BD    C14 H19 N4 O8 P1

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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 C7   C19  HN  
CONECT      C19    4 C8   N   1H19 2H19 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN     1 N   
CONECT      H7     1 C7  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
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      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
END
HET    2BF             35
HETNAM     2BF ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID
FORMUL      2BF    C14 H16 N1 O3 P1

RESIDUE   2BH     26
CONECT      NP1    3 C02 1HP1 2HP1 
CONECT      C02    4 NP1  C03  H02  C06 
CONECT      C03    3 C02  O04  O05 
CONECT      O04    2 C03  H04 
CONECT      O05    1 C03 
CONECT      C06    4 C02 1H06 2H06  C07 
CONECT      C07    4 C06 1H07 2H07  C08 
CONECT      C08    3 C07  H08  C09 
CONECT      C09    3 C08  H09  B   
CONECT      B      4 C09  O11  O12  O13 
CONECT      O11    2 B    H11 
CONECT      O12    2 B    H12 
CONECT      O13    2 B    H13 
CONECT      H02    1 C02 
CONECT     2HP1    1 NP1 
CONECT     1HP1    1 NP1 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT      H08    1 C08 
CONECT      H09    1 C09 
CONECT      H11    1 O11 
CONECT      H12    1 O12 
CONECT      H13    1 O13 
xxCONECT      H04    1 O04 
END
HET    2BH             26
HETSYN     2BH DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID
HETNAM     2BH [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)
HETNAM   2 2BH BORATE(1-)
FORMUL      2BH    C6 H13 N1 O5 B1

RESIDUE   2BL     35
CONECT      C      3 CA   O    N   
CONECT      CA     4 C    CB   CD   HA  
CONECT      CB     4 CA   CC   N    HB  
CONECT      CC     3 CB   OA   OB  
CONECT      CD     4 CA   CE  1HD  2HD  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT      CF     3 CG1  CG2  S   
CONECT      CG1    3 CF   CH1  HG1 
CONECT      CG2    3 CF   CH2  HG2 
CONECT      CH1    3 CG1  CI   HH1 
CONECT      CH2    3 CG2  CI   HH2 
CONECT      CI     3 CH1  CH2  CJ  
CONECT      CJ     4 CI  1HJ  2HJ  3HJ  
CONECT      O      1 C   
CONECT      OA     1 CC  
CONECT      OB     2 CC   HOB 
CONECT      OC     1 S   
CONECT      OD     1 S   
CONECT      S      4 CF   OC   OD   N   
CONECT      N      3 C    CB   S   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HJ     1 CJ  
CONECT     2HJ     1 CJ  
CONECT     3HJ     1 CJ  
xxCONECT      HOB    1 OB  
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT      HH1    1 CH1 
CONECT      HH2    1 CH2 
END
HET    2BL             35
HETNAM     2BL (3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-AZETIDIN-2-ONE-4-
HETNAM   2 2BL CARBOXYLIC ACID
FORMUL      2BL    C13 H15 N1 O5 S1

RESIDUE   2BM      5
CONECT      C      4BR1  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  1HC4 2HC4 
CONECT      C5     4 C4   C6   C8   HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C2   C6  1HC7 2HC7 
CONECT      C8     4 C2   C5   C9   C10 
CONECT      C9     4 C8  1HC9 2HC9 3HC9 
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C11    4 C2  1H11 2H11 3H11 
CONECT      HN3    1 N3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    2BN             27
HETNAM     2BN (1R,4S)-2-AZABORNANE
FORMUL      2BN    C9 H17 N1

RESIDUE   2BR     13
CONECT      C13    3 C18  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16 BR1  
CONECT      C16    3 C15  O3   C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C13  C17  H18 
CONECT      O3     2 C16  HO3 
CONECT     BR1     1 C15 
CONECT      HO3    1 O3  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
END
HET    2BR             13
HETSYN     2BR BROMOPHENOL
HETNAM     2BR 2-BROMOPHENOL
FORMUL      2BR    C6 H5 O1 BR1

RESIDUE   2BT     49
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O3P    2 P   3HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      C2*    4 C1*  C3*  H2*  O2* 
CONECT      O2*    2 C2*  CA* 
CONECT      CA*    4 O2* 1HA* 2HA*  CB* 
CONECT      CB*    4 CA* 1HB* 2HB*  CC* 
CONECT      CC*    4 CB* 1HC* 2HC*  CD* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      CD*    4 CC* 1HD* 2HD* 3HD* 
CONECT      O1P    1 P   
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HC*    1 CC* 
CONECT     2HC*    1 CC* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
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 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
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*  H3T 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H3T    1 O3* 
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* 
END
HET    2BU             51
HETNAM     2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE
HETNAM   2 2BU MONO PHOSPHORIC ACID
FORMUL      2BU    C14 H22 N5 O9 P1

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   C3   C1  
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   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 1HC1 2HC1 
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  1H15 2H15 3H15 
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC7    1 C7  
CONECT     HC10    1 C10 
CONECT     HC14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     HC38    1 C38 
CONECT     HC43    1 C43 
CONECT     HC44    1 C44 
CONECT     HC46    1 C46 
CONECT     HC47    1 C47 
CONECT     HC52    1 C52 
END
HET    2C5             50
HETNAM     2C5 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-
HETNAM   2 2C5 METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-
HETNAM   3 2C5 NICOTINONITRILE
FORMUL      2C5    C25 H17 N5 O1 CL2

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 1H10 2H10 
CONECT      C11    4 C10  C12  C13  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
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 1H02 2H02 
CONECT      C03    4 C02  C04 1H03 2H03 
CONECT      C04    4 C03  N05 1H04 2H04 
CONECT      N05    3 S1   C04  C06 
CONECT      C06    4 N05  C07 1H06 2H06 
CONECT      O08    1 C07 
CONECT      C07    3 C01  C06  O08 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT      H16    1 C16 
CONECT      H11    1 C11 
CONECT      HN3    1 N3  
CONECT      HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      HN2    1 N2  
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H04    1 C04 
CONECT     2H04    1 C04 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT     1H02    1 C02 
CONECT     2H02    1 C02 
CONECT      H01    1 C01 
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   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 1H9C 2H9C 
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 1H14 2H14 
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 1H24 2H24 
CONECT      C25    3 C13  O26  N27 
CONECT      O26    1 C25 
CONECT      N27    3 C25  C28  H27 
CONECT      C28    4 N27  C29 1H28 2H28 
CONECT      C29    4 C28  O30 1H29 2H29 
CONECT      O30    2 C29  C31 
CONECT      C31    4 O30  C32 1H31 2H31 
CONECT      C32    4 C31  O33 1H32 2H32 
CONECT      O33    2 C32  C34 
CONECT      C34    4 O33  C35 1H34 2H34 
CONECT      C35    3 C34  O36  N37 
CONECT      O36    1 C35 
CONECT      N37    3 C35 1H37 2H37 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H12    1 N12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H21    1 N21 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT      H27    1 N27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
CONECT      H23    1 N23 
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)-
HETNAM   3 2CE PROPIONAMIDE
FORMUL      2CE    C24 H31 N6 O5 CL1 S1

RESIDUE   2CG     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    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  O22  O21 
CONECT      O21    2 CD2 HO21 
CONECT      O22    1 CD2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT     HOXT    1 OXT 
CONECT      HB     1 CB  
CONECT      HG1    1 CG1 
xxCONECT     HO12    1 O12 
CONECT      HG2    1 CG2 
xxCONECT     HO21    1 O21 
END
HET    2CG             23
HETSYN     2CG (2S,2'R,3'R)-2-(2',3'-DICARBOXYCYCLOPROPYL)GLYCINE,
HETSYN   2 2CG DCG IV
HETNAM     2CG (1R,2R)-3-[(S)-AMINO(CARBOXY)METHYL]CYCLOPROPANE-1,2-
HETNAM   2 2CG DICARBOXYLIC ACID
FORMUL      2CG    C7 H9 N1 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      H      1 O   
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
END
HET    2CH             13
HETNAM     2CH 2-CHLOROPHENOL
FORMUL      2CH    C6 H5 O1 CL1

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  1H7  2H7  
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     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      HO2    1 O2  
END
HET    2CL             18
HETNAM     2CL (2,6-DICHLOROPHENYL)ACETIC ACID
FORMUL      2CL    C8 H6 O2 CL2

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  1HN4 2HN4 
CONECT      C5     3 C2   C9   HC5 
CONECT      C6     4 C2  1HC6 2HC6 3HC6 
CONECT      C7     3 C3   C9   HC7 
CONECT      CL8    1 C3  
CONECT      C9     3 C5   C7   HC9 
CONECT      HC5    1 C5  
CONECT      HC9    1 C9  
CONECT      HC7    1 C7  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
END
HET    2CM             17
HETNAM     2CM 2-CHLORO-6-METHYL-ANILINE
FORMUL      2CM    C8 H8 N1

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  1H6  2H6  
CONECT      C1'    4 N9   C2'  O4'  H1' 
CONECT      C2'    4 C1'  O2'  C3'  H2' 
CONECT      O2'    2 C2' 2HO' 
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' 1H5' 2H5' 
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 1HB  2HB  
CONECT      CPA    4 CPB  CP7  CP9  CP8 
CONECT      CP7    4 CPA  OP3  CP6  HP7 
CONECT      CP9    4 CPA 1HP9 2HP9 3HP9 
CONECT      CP8    4 CPA 1HP8 2HP8 3HP8 
CONECT      OP3    2 CP7 3HOP 
CONECT      CP6    3 CP7  OP2  NP2 
CONECT      OP2    1 CP6 
CONECT      NP2    3 CP6  CP5  HN2 
CONECT      CP5    4 NP2  CP4 1HP5 2HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2  HN1 
CONECT      CP2    4 NP1  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  S   1HP1 2HP1 
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 1HS1 2HS1 
CONECT      CS2    4 CS1  CS3  CS4  HS2 
CONECT      CS3    4 CS2 1HS3 2HS3 3HS3 
CONECT      CS4    3 CS2  OS4  OS5 
CONECT      OS4    1 CS4 
CONECT      OS5    2 CS4 5HOS 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      H12    1 O12 
xxCONECT      H22    1 O22 
CONECT     1HB     1 CPB 
CONECT     2HB     1 CPB 
CONECT      HP7    1 CP7 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     3HP9    1 CP9 
CONECT     1HP8    1 CP8 
CONECT     2HP8    1 CP8 
CONECT     3HP8    1 CP8 
CONECT     3HOP    1 OP3 
CONECT      HN2    1 NP2 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT      HN1    1 NP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
xxCONECT      H32    1 O32 
xxCONECT      H33    1 O33 
CONECT     1HS1    1 CS1 
CONECT     2HS1    1 CS1 
CONECT      HS2    1 CS2 
CONECT     1HS3    1 CS3 
CONECT     2HS3    1 CS3 
CONECT     3HS3    1 CS3 
CONECT     5HOS    1 OS5 
END
HET    2CP             96
HETNAM     2CP 2-CARBOXYPROPYL-COENZYME A
FORMUL      2CP    C25 H42 N7 O18 P3 S1

RESIDUE   2D7     40
CONECT      O6     1 C17 
CONECT      C17    3 O6   C18  C14 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C14    3 C17  C15  C13 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C11 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C13  H12  C11 
CONECT      C11    3 C16  C12  N3  
CONECT      N3     3 C11  H3   C10 
CONECT      C10    3 N3   O5   C8  
CONECT      O5     1 C10 
CONECT      C8     3 C10  C9   C7  
CONECT      C9     3 C8   H9   N1  
CONECT      N1     2 C9   N2  
CONECT      N2     3 N1   H2   C7  
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
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 N3 O4 CL1

RESIDUE   2D9     54
CONECT      C31    4 S28 1H31 2H31 3H31 
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 1H18 2H18 
CONECT      N15    3 C18  C16  C14 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      C17    4 C16  N12 1H17 2H17 
CONECT      C14    4 N15  C13 1H14 2H14 
CONECT      C13    4 C14  N12 1H13 2H13 
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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H26    1 C26 
CONECT      H24    1 C24 
CONECT      H27    1 C27 
CONECT      H23    1 C23 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H13    1 C13 
CONECT     2H13    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-
HETNAM   2 2D9 1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
FORMUL      2D9    C21 H23 N4 O4 CL1 S1

RESIDUE   2DA     35
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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  1H1  2H1  
CONECT      O1     2 B    C1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT      HO6    1 O6  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
END
HET    2DB             20
HETNAM     2DB (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE
FORMUL      2DB    C3 H10 O6 B1 1-

RESIDUE   2DD     43
CONECT     CL1     1 C1  
CONECT      C1     3CL1   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 1H17 2H17 
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  1H4N 2H4N 
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H2     1 O2  
CONECT      H4     1 O4  
CONECT      HA     1 N2  
CONECT      H9     1 C9  
CONECT      HB     1 N3  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
END
HET    2DD             43
HETSYN     2DD N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-
HETSYN   2 2DD DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
HETNAM     2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-
HETNAM   2 2DD CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE
FORMUL      2DD    C17 H15 N4 O5 CL1 S1

RESIDUE   2DF     27
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  H1   C2  
CONECT      C2     3 N1   O2   H2  
CONECT      O2     1 C2  
CONECT      C3*    4 C4*  H3*  C2*  O3* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      O3*    2 C3*  H3T 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H1     1 N1  
CONECT      H2     1 C2  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3T    1 O3* 
END
HET    2DF             27
HETNAM     2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE)
HETNAM   2 2DF FORMAMIDE
FORMUL      2DF    C6 H12 N1 O7 P1

RESIDUE   2DG     23
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    2DG             23
HETNAM     2DG 2-DEOXY-BETA-D-GALACTOSE
FORMUL      2DG    C6 H12 O5

RESIDUE   2DI     29
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     3 C2   HN1  C6  
CONECT      C6     3 N1   C5   O6  
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* 1H5* 2H5*  C4* 
CONECT      O5*    2 C5*  H5* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9   O4*  H1*  C2* 
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
END
HET    2DI             29
HETSYN     2DI 2'3'-DIDEOXYINOSINE
HETNAM     2DI 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-
HETNAM   2 2DI DIHYDRO-6H-PURIN-6-ONE
FORMUL      2DI    C10 H12 N4 O3

RESIDUE   2DM     46
CONECT      P      4 O1'  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O1'    2 P    C1' 
CONECT      O3*    2 H3T  C2' 
CONECT      C1'    4 O1'  C2' H1'1 H1'2 
CONECT      C2'    4 O3*  C1'  H2'  C3' 
CONECT      C3'    4 C2' H3'1 H3'2  O4' 
CONECT      O4'    2 C3'  C4' 
CONECT      C4'    4 O4' H4'1 H4'2  C1  
CONECT      C1     3 C4'  C2   C11 
CONECT      C2     3 C1   H2   C3  
CONECT      C11    3 C1   C10  C15 
CONECT      C15    3 C11  C12  C16 
CONECT      C3     3 C2   H3   C12 
CONECT      C12    3 C15  C3   C4  
CONECT      C16    3 C15  C13  C14 
CONECT      C5     3 C4   H5   C13 
CONECT      C4     3 C12  C5   H4  
CONECT      C10    3 C11  C9   H10 
CONECT      C14    3 C16  C8   C9  
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      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
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      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     H1'1    1 C1' 
CONECT     H1'2    1 C1' 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    2DM             46
HETNAM     2DM 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN
HETNAM   2 2DM PHOSPHATE
FORMUL      2DM    C20 H19 O6 P1

RESIDUE   2DO     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HCA  CB  
CONECT      C      4 CA   O    OXT  H   
CONECT      CB     4 CA  1HCB 2HCB  CG  
CONECT      CG     4 CB  1HCG 2HCG  CD  
CONECT      CD     4 CG  1HCD 2HCD  CE  
CONECT      CE     4 CD  1HCE 2HCE 3HCE 
CONECT      O      2 C    HO  
CONECT      OXT    2 C    HXT 
CONECT      HO     1 O   
CONECT      HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT     3HCE    1 CE  
CONECT      H      1 C   
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  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      C4     4 C5   O6  1H4  2H4  
CONECT      C5     4 C4   C6   O7   H5  
CONECT      C6     4 C5   O8  1H6  2H6  
CONECT      C11    4 C12  O1  1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29  C30  H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30 3H30 
CONECT      C41    4 C42  O2  1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44  C45  H43 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      C45    4 C43  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 C47  C49  C50  H48 
CONECT      C49    4 C48 1H49 2H49 3H49 
CONECT      C50    4 C48  C51 1H50 2H50 
CONECT      C51    4 C50  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    4 C52  C54  C55  H53 
CONECT      C54    4 C53 1H54 2H54 3H54 
CONECT      C55    4 C53  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    4 C56  C58 1H57 2H57 
CONECT      C58    4 C57  C59  C60  H58 
CONECT      C59    4 C58 1H59 2H59 3H59 
CONECT      C60    4 C58 1H60 2H60 3H60 
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 1HM  2HM  3HM  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT      H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT      H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT      H58    1 C58 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     3H59    1 C59 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     3H60    1 C60 
xxCONECT      HO5    1 O5  
CONECT      HO7    1 O7  
xxCONECT      HOA    1 O10 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    2DP            158
HETNAM     2DP 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-
HETNAM   2 2DP DI[2,6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL
FORMUL      2DP    C47 H98 O11 P2

RESIDUE   2DT     35
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
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  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4* 1H3* 2H3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    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   2E1     45
CONECT      C19    4 N24  C20 1H19 2H19 
CONECT      C20    4 C19  N21 1H20 2H20 
CONECT      C17    4 N21  C16 1H17 2H17 
CONECT      C16    4 C17  N24 1H16 2H16 
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 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
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  C13 CL25 
CONECT     CL25    1 C12 
CONECT      C13    3 C12  C14  O24 
CONECT      O24    2 C13  HA  
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C6   C14  O23 
CONECT      O23    2 C15  H23 
CONECT      H10    1 N10 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H24    1 N24 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H5     1 N5  
CONECT      H11    1 C11 
CONECT      H23    1 O23 
CONECT      H14    1 C14 
CONECT      HA     1 O24 
END
HET    2E1             45
HETNAM     2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-
HETNAM   2 2E1 1-YL-1H-PYRAZOLE-3-CARBOXAMIDE
FORMUL      2E1    C16 H20 N5 O3 CL1

RESIDUE   2EA     52
CONECT      C1     3 C20  C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C7   C4  
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  N2   C13 
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 C22  N3   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 1H24 2H24 
CONECT      C23    4 C24  N4   C25  H23 
CONECT      C25    4 C17  C23 1H25 2H25 
CONECT      N4     3 C23 1HN4 2HN4 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H2     1 C2  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
END
HET    2EA             52
HETNAM     2EA (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-
HETNAM   2 2EA 3-YL)OXY]METHYL}ETHYLAMINE
FORMUL      2EA    C25 H22 N4 O1

RESIDUE   2EG     39
CONECT      O3P    1 P   
CONECT      O1P    1 P   
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O2P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    1 C3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   N1   O6  
CONECT      O6     1 C6  
CONECT      N1     3 C6   H1   C2  
CONECT      C2     3 N3   N1   N2  
CONECT      N2     3 C2   C21 1H2  
CONECT      C21    3 N2  1H21  C22 
CONECT      C22    4 C21 2H22 3H22 1H22 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    2EG             39
HETNAM     2EG 2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE
FORMUL      2EG    C12 H14 N5 O7 P1

RESIDUE   2EP     23
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     4 N1   C3   C1'  H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C1'    4 C2   C2' 1H1' 2H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
END
HET    2EP             23
HETNAM     2EP 2-ETHYLPIPERIDINE
FORMUL      2EP    C7 H15 N1

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  1H6  2H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    2EZ             15
HETNAM     2EZ 2-ETHYLIMIDAZOLE
FORMUL      2EZ    C5 H8 N2

RESIDUE   2FA     32
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C8   C4  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   F   
CONECT      F      1 C2  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  H1  
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H2  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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-
HETNAM   2 2FA TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      2FA    C10 H12 N5 O4 F1

RESIDUE   2FD     31
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C8   C4  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   F   
CONECT      F      1 C2  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2'    4 C1' 1H2' 2H2'  C3' 
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H1  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H2'    1 C2' 
CONECT     2H2'    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-
HETNAM   2 2FD TETRAHYDRO-FURAN-3-OL
FORMUL      2FD    C10 H12 N5 O3 F1

RESIDUE   2FG     23
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   O6  1H6  2H6  
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      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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    2FG             23
HETNAM     2FG 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE
FORMUL      2FG    C6 H11 O5 F1

RESIDUE   2FH     85
CONECT     FE      4 N C  N D  N B  N A 
CONECT      CHA    3 C1A  C4D  CG  
CONECT      CHB    3 C1B  HHB  C4A 
CONECT      CHC    3 C4B  C1C  HHC 
CONECT      CHD    3 C1D  HHD  C4C 
CONECT      N A    3FE    C4A  C1A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CAA    4 C2A 1HAA 2HAA  CBA 
CONECT      CBA    4 CAA 1HBA 2HBA  CGA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H1A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      N B    3FE    C4B  C1B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  HAB  CBB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  HAC  CBC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3FE    C4D  C1D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  CAD  C4D 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    2 CGD  H1D 
CONECT      O2D    1 CGD 
CONECT      CG     3 CHA  CD2  CD1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CD2    3 CG   HD2  CE2 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CE2    3 CD2  HE2  CZ  
CONECT      CZ     3 CE1  CE2  HZ  
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H1A    1 O2A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
xxCONECT      H1D    1 O1D 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HHD    1 CHD 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT      HHC    1 CHC 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT      HHB    1 CHB 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
END
HET    2FH             85
HETNAM     2FH 2-PHENYLHEME
FORMUL      2FH    C40 H36 N4 O4 FE1

RESIDUE   2FL     44
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   O6  1H6  2H6  
CONECT      O1     2 C1   C4' 
CONECT      F2     1 C2  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      C1'    4 C2'  O1'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 O1   C3'  C5'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O1'    2 C1' 'HO1 
CONECT      O2'    2 C2' 'HO2 
CONECT      O3'    2 C3' 'HO3 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO1    1 O1' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO6    1 O6' 
END
HET    2FL             44
HETSYN     2FL 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-
HETSYN   2 2FL GLUCOPYRANOSE
HETNAM     2FL 2-FLUORO-2-DEOXY-LACTOSE
FORMUL      2FL    C12 H21 O10 F1

RESIDUE   2FM     20
CONECT      O      2 HO   C   
CONECT      C      3 O    OXT  CA  
CONECT      OXT    1 C   
CONECT      CA     4 C    HA   N    CB  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   SD  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD   HE   FZ1  FZ2 
CONECT      FZ1    1 CE  
CONECT      FZ2    1 CE  
CONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HE     1 CE  
END
HET    2FM             20
HETSYN     2FM DIFLUOROMETHIONINE
HETNAM     2FM S-(DIFLUOROMETHYL)HOMOCYSTEINE
FORMUL      2FM    C5 H9 N1 O2 F2 S1

RESIDUE   2FP     34
CONECT      P1     4 O1   O11  O12  O13 
CONECT      O1     2 P1   C1  
CONECT      C1     4 O1   C2  1H1  2H1  
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     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   P6  
CONECT      O11    2 P1   HOB 
CONECT      O12    2 P1   HOC 
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     1H1     1 C1  
CONECT     2H1     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     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      HOB    1 O11 
xxCONECT      HOC    1 O12 
xxCONECT      H62    1 O62 
xxCONECT      H63    1 O63 
END
HET    2FP             34
HETNAM     2FP 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM)
FORMUL      2FP    C6 H14 O12 P2

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   2GG     44
CONECT      C22    4 O21 1H22 2H22 3H22 
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 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
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     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H19    1 C19 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT      H16    1 C16 
CONECT      H10    1 N10 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    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-
HETNAM   2 2GG METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE
FORMUL      2GG    C19 H17 N2 O5 CL1

RESIDUE   2GL     27
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2   O5   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   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 C4   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     HM41    1 CME 
CONECT     HM42    1 CME 
CONECT     HM43    1 CME 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    2GL             27
HETNAM     2GL 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE
FORMUL      2GL    C8 H14 O5

RESIDUE   2GP     38
CONECT      P      4 O1P  O2P  O3P  O2* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   N3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    2GP             38
HETNAM     2GP GUANOSINE-2'-MONOPHOSPHATE
FORMUL      2GP    C10 H14 N5 O8 P1

RESIDUE   2GS     27
CONECT      C1     4 O5   C2   O1   H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     4 O2  1H7  2H7  3H7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    2GS             27
HETNAM     2GS 2-O-METHYL-ALPHA-D-GALACTOPYRANOSE
FORMUL      2GS    C7 H14 O6

RESIDUE   2GT     42
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2*  CB' 
CONECT      CB'    4 O2*  CC' 1HB' 2HB' 
CONECT      CC'    2 CB'  CD' 
CONECT      CD'    2 CC'  HD' 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      HD'    1 CD' 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HN3    1 N3  
xxCONECT     2HOP    1 O2P 
END
HET    2GT             42
HETNAM     2GT 2'-O-PROPARGYL THYMIDINE-5'-MONOPHOSPHATE
FORMUL      2GT    C13 H17 N2 O9 P1

RESIDUE   2HA     12
CONECT      O1     2 C1   H1  
CONECT      O2     1 C2  
CONECT      O3     2 C3   H3  
CONECT      C1     4 O1   C2  1H1C 2H1C 
CONECT      C2     3 O2   C1   C3  
CONECT      C3     4 O3   C2  1H3C 2H3C 
CONECT      H1     1 O1  
CONECT      H3     1 O3  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
END
HET    2HA             12
HETNAM     2HA DIHYDROXYACETONE
FORMUL      2HA    C3 H6 O3

RESIDUE   2HC     20
CONECT      CA     3 C    HA   CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT      CB     3 CA   HB   CG  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   HD1  CE1 
CONECT      CE1    3 CD1  HE1  CZ  
CONECT      CZ     3 CE1  HZ   CE2 
CONECT      CE2    3 CZ   HE2  CD2 
CONECT      CD2    3 CG   CE2  OH  
CONECT      OH     2 CD2  HOH 
xxCONECT      HO     1 O   
CONECT      HA     1 CA  
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   2HI     32
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   O1   C5  
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   C15  C11 
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      HO3    1 O3  
CONECT      H9     1 C9  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      HO5    1 O5  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      HO4    1 O4  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
END
HET    2HI             32
HETSYN     2HI 2,7,4'-TRIHYDROXYISOFLAVANONE
HETNAM     2HI (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-
HETNAM   2 2HI 4H-CHROMEN-4-ONE
FORMUL      2HI    C15 H12 O5

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   2HR     47
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2   P   1H1  2H1  
CONECT      P      4 C1   O1   O2   O   
CONECT      O      2 P    HO  
CONECT      O1     2 P    C7  
CONECT      C7     4 O1   C8  1H7  2H7  
CONECT      C8     4 C7   C10  C9   H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
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      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
xxCONECT      HO     1 O   
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  1H6  2H6  3H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2   P   1H1  2H1  
CONECT      P      4 C1   O2   O1   O   
CONECT      O      2 P    HO  
CONECT      O1     2 P    C7  
CONECT      C7     4 O1   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    3 C10  C12  C16 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
xxCONECT      HO     1 O   
END
HET    2HS             47
HETNAM     2HS HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER
FORMUL      2HS    C16 H27 O3 P1

RESIDUE   2IB     14
CONECT      C      3 C1  1H   2H   
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     1H      1 C   
CONECT     2H      1 C   
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    2IB             14
HETNAM     2IB 2-IODOBENZYL GROUP
FORMUL      2IB    C7 H6 I1

RESIDUE   2IC     57
CONECT      C2     3CL1   C9   C3  
CONECT      C3     3 C2   C5   H3  
CONECT      C8     3 C9   N11  C6  
CONECT      C9     3 C2   C8   H9  
CONECT      C12    3 N11  N13  O56 
CONECT      C14    4 C22  C15  C50  N13 
CONECT      C15    4 C14  N18 1H15 2H15 
CONECT      N18    3 C15  C36  C19 
CONECT      C19    4 N18  C22 1H19 2H19 
CONECT      C22    4 C14  C19  C24  H22 
CONECT      C24    3 C22  C32  C25 
CONECT      C27    3 C29  C25  H27 
CONECT      C30    3 C32  C29  H30 
CONECT      C32    3 C24  C30  H32 
CONECT      C34    2 N35  C29 
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 1H36 2H36 
CONECT      C39    3 C36  C44  S40 
CONECT      S40    2 C39  C41 
CONECT      C41    3 S40  C43  H41 
CONECT      C43    3 C41  C46  C44 
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 1H52 2H52 3H52 
CONECT      O56    1 C12 
CONECT     CL57    1 C5  
CONECT      H3     1 C3  
CONECT      H9     1 C9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    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     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H41    1 C41 
CONECT      H44    1 C44 
xxCONECT     HO48    1 O48 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
END
HET    2IC             57
HETNAM     2IC 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-
HETNAM   2 2IC METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]
HETNAM   3 2IC METHYL]-3-THIOPHENECARBOXYLICACID
FORMUL      2IC    C26 H20 N4 O4 S1 CL2

RESIDUE   2IG     53
CONECT      C1     3 N1   N3   C4  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   N4   N2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   C4   C5  
CONECT      C4     3 C1   C3   C12 
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      C5     4 C3  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
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  C18  C13 
CONECT      C13    4 N5  1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  O1  
CONECT      O1     2 C15  C16 
CONECT      C16    4 O1  1H16 2H16 3H16 
CONECT      C17    3 C22  H17  C18 
CONECT      C18    3 N5   C17  C19 
CONECT      C19    3 C9   C18  C20 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C17  C21  H22 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H11    1 C11 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H17    1 C17 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    2IG             53
HETNAM     2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]
HETNAM   2 2IG PYRIMIDINE-2,4-DIAMINE
FORMUL      2IG    C22 H25 N5 O1

RESIDUE   2IH     34
CONECT      C1     3 H1   C5   N2  
CONECT      C5     3 C1   H5   N4  
CONECT      N4     2 C5   C3  
CONECT      C3     3 N4   H3   N2  
CONECT      N2     3 C1   C3   C6  
CONECT      C6     4 N2  1H6C 2H6C  C7  
CONECT      C7     4 C6  1H7C 2H7C  C8  
CONECT      C8     4 C7  1H8C 2H8C  C9  
CONECT      C9     4 C8  1H9C 2H9C  C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  N12 
CONECT      N12    3 C11  C16  C13 
CONECT      C16    3 N12  H16  N15 
CONECT      C13    3 N12  H13  C14 
CONECT      C14    3 C13  H14  N15 
CONECT      N15    2 C16  C14 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    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   2IM     17
CONECT      N2     2 C1   HN2 
CONECT      C1     3 N2   C2   N1  
CONECT      N1     3 C1   C4   HN1 
CONECT      C4     4 N1   C5  1H4  2H4  
CONECT      C5     4 C4   C3  1H5  2H5  
CONECT      C3     4 C5   C2  1H3  2H3  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      HN2    1 N2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN1    1 N1  
END
HET    2IM             17
HETNAM     2IM PIPERIDIN-2-IMINE
FORMUL      2IM    C5 H10 N2

RESIDUE   2IN     56
CONECT      N4     3 C18 1HN4 2HN4 
CONECT      N5     2 C18  HN5 
CONECT      C18    3 N4   N5   C14 
CONECT      C14    3 C18  C15  C13 
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  1H11 2H11 
CONECT      N3     3 C11  C10  HN3 
CONECT      C10    3 N3   O5   C8  
CONECT      O5     1 C10 
CONECT      C8     4 C10  N2  1H8  2H8  
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  1H6  2H6  
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  1H1  2H1  
CONECT      C4     3 C1   C19  C3  
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     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN3    1 N3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO3    1 O3  
CONECT      HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
END
HET    2IN             56
HETNAM     2IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]
HETNAM   2 2IN BENZYL}GLYCINAMIDE
FORMUL      2IN    C20 H25 N5 O5 S1

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  2HO4 
CONECT      O43    2 P4  3HO4 
CONECT      P1     4 O1   O11  O12  O13 
CONECT      O11    1 P1  
CONECT      O12    2 P1  2HO1 
CONECT      O13    2 P1  3HO1 
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      HO5    1 O5  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
xxCONECT     2HO4    1 O42 
xxCONECT     3HO4    1 O43 
xxCONECT     2HO1    1 O12 
xxCONECT     3HO1    1 O13 
END
HET    2IP             34
HETNAM     2IP D-MYO-INOSITOL-1,4-BISPHOSPHATE
FORMUL      2IP    C6 H14 O12 P2

RESIDUE   2KT     13
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     3 C3   C1   O3  
CONECT      O3     1 C2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
xxCONECT      HO1    1 O1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    2KT             13
HETSYN     2KT 2-OXOBUTANOIC ACID
HETNAM     2KT 2-KETOBUTYRIC ACID
FORMUL      2KT    C4 H6 O3

RESIDUE   2LG     48
CONECT      C4     4 C9   C1  1H4  2H4  
CONECT      C6     4 C2  1H6  2H6   C9  
CONECT      C7     3 N10  C3   S5  
CONECT      C8     2 C3   N11 
CONECT      C13    3 C12  C15  C16 
CONECT      C15    3 C13  H15  C17 
CONECT      C17    3 C15  C21  S20 
CONECT      C21    3 C17  H21  C18 
CONECT      C26    4 N22 1H26 2H26  C28 
CONECT      C28    4 C26 1H28 2H28 3H28 
CONECT      C1     3 C4   C3   C2  
CONECT      C2     3 C6   C1   S5  
CONECT      C3     3 C7   C8   C1  
CONECT      S5     2 C7   C2  
CONECT      C9     4 C4   C6  1H9  2H9  
CONECT      N10    3 C7   H10  C12 
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  O23  O24  N22 
CONECT      N22    3 C26  S20  C25 
CONECT      O23    1 S20 
CONECT      O24    1 S20 
CONECT      C25    4 N22 1H25 2H25  C27 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      H10    1 N10 
CONECT      H15    1 C15 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    2LG             48
HETNAM     2LG 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]
HETNAM   2 2LG THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE
FORMUL      2LG    C19 H20 N3 O3 CL1 S2

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 1HC4 2HC4 
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 1H14 2H14 
CONECT      HC5    1 C5  
CONECT      HC8    1 C8  
CONECT      HC7    1 C7  
CONECT      HC3    1 C3  
CONECT      HO6    1 O6  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    2LP             20
HETNAM     2LP 2-ALLYLPHENOL
FORMUL      2LP    C9 H10 O1

RESIDUE   2LU     21
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   HC1  HC2 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      HC1    1 C   
CONECT      HC2    1 C   
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
END
HET    2LU             21
HETSYN     2LU LEUCINE - REDUCED CARBONYL
HETNAM     2LU 2-AMINO-4-METHYL-PENTANYL GROUP
FORMUL      2LU    C6 H14 N1

RESIDUE   2MA     40
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   N3   CM2 
CONECT      CM2    4 C2  1HM2 2HM2 3HM2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      HN1    1 N1  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H8     1 C8  
CONECT      HN6    1 N6  
END
HET    2MA             40
HETNAM     2MA 2-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      2MA    C11 H16 N5 O7 P1

RESIDUE   2MB     15
CONECT      C4     4 C3  1H4C 2H4C 3H4C 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   C2' 
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2'    4 C2  1H2' 2H2' 3H2' 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
CONECT      H3     1 C3  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
END
HET    2MB             15
HETNAM     2MB 2-METHYL BUT-2-ENE
FORMUL      2MB    C5 H10

RESIDUE   2MC     93
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1   H2  AN3  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AN9  AC5  
CONECT     AC5     3AC4  AN7  AC6  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9   H8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AO4*  H1* AC2* 
CONECT     AC2*    4AC1*  H2* AO2* AC3* 
CONECT     AO2*    2AC2*  H3  
CONECT     AC3*    4AC2* AC4*  H3* AO3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3*  HO8 
CONECT     AO9     2AP3*  HO9 
CONECT     AC4*    4AC3* AC5*  H4* AO4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* 1H5* 2H5* 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO3  AO1  AO2  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1   HO2 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO6  AO4  AO5  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2   HO5 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC13 PC14 PC12 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PO10  H1  PC9  
CONECT     PO10    2PC10  H10 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9   HN8 PC7  
CONECT     PC7     4PN8  1H7  2H7  PC6  
CONECT     PC6     4PC7  1H6  2H6  PC5  
CONECT     PC5     3PC6  PO5  PN4  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5   HN4 PC3  
CONECT     PC3     4PN4  1H3  2H3  PC2  
CONECT     PC2     4PC3  1H2  2H2  PS1  
CONECT     PS1     2PC2   C1  
CONECT      C1     3PS1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     3 C1   C3   C2M 
CONECT      C3     3 C2  1H1  2H1  
CONECT      C2M    4 C2  1H2M 2H2M 3H2M 
CONECT      H10    1PO10 
CONECT      H1     1PC10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H1     1 C3  
CONECT     2H1     1 C3  
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
xxCONECT      HO5    1AO5  
xxCONECT      HO2    1AO2  
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H8     1AC8  
CONECT      H2     1AC2  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H2*    1AC2* 
CONECT      H3     1AO2* 
CONECT      H3*    1AC3* 
xxCONECT      HO8    1AO8  
xxCONECT      HO9    1AO9  
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  BHO2 
CONECT      O3A    2 PB   C10 
CONECT      C10    4 O3A  C11 1H10 2H10 
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 1HNG 2HNG 
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  AHO2 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
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     BHO2    1 O2B 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      HNF    1 N15 
CONECT      HNH    1 N17 
CONECT     1HNG    1 N16 
CONECT     2HNG    1 N16 
CONECT      HN8    1 N8  
CONECT      H7     1 C7  
xxCONECT     AHO2    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT     1HN2    1 N2  
CONECT     2HN2    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* 
CONECT      HS2    1 S12 
CONECT      HS3    1 S13 
END
HET    2MD             75
HETSYN     2MD MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE
HETSYN   2 2MD DINUCLEOTIDE)
HETNAM     2MD GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6-
HETNAM   2 2MD DIMERCAPTO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-
HETNAM   3 2MD OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER
FORMUL      2MD    C20 H28 N10 O13 P2 S2

RESIDUE   2ME     11
CONECT      CA*    3 CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  OC* 1HB* 2HB* 
CONECT      OC*    2 CB*  CD* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
END
HET    2ME             11
HETNAM     2ME METHOXYETHYL
FORMUL      2ME    C3 H7 O1

RESIDUE   2MG     41
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HM2 2HM2 3HM2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
END
HET    2MG             41
HETNAM     2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      2MG    C11 H16 N5 O8 P1

RESIDUE   2ML     25
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB1  CB2  C   
CONECT      CB1    4 CA   CG  1HB1 2HB1 
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
CONECT      CG     4 CB1  CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN2    1 N   
CONECT      H      1 N   
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HXT    1 OXT 
END
HET    2ML             25
HETNAM     2ML 2-METHYLLEUCINE
FORMUL      2ML    C7 H15 N1 O2

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 1HA5 2HA5 3HA5 
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      HB5    1 CB5 
CONECT     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
CONECT     3HA5    1 CA5 
CONECT      HC5    1 CC5 
CONECT      H5     1 CB5 
CONECT      H6     1 CB6 
END
HET    2MN             21
HETNAM     2MN 2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHANOL
FORMUL      2MN    C6 H9 N3 O3

RESIDUE   2MO      3
CONECT     MO      2 OT1  OT2 
CONECT      OT1    1MO   
CONECT      OT2    1MO   
END
HET    2MO              3
HETNAM     2MO MOLYBDENUM (IV)OXIDE ION
FORMUL      2MO    O2 MO1 2+

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  1H7  2H7  3H7  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    2MP             19
HETNAM     2MP 3,4-DIMETHYLPHENOL
FORMUL      2MP    C8 H10 O1

RESIDUE   2MR     32
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   CQ1 
CONECT      CQ1    4 NH1 1HQ1 2HQ1 3HQ1 
CONECT      NH2    3 CZ   CQ2 1HH2 
CONECT      CQ2    4 NH2 1HQ2 2HQ2 3HQ2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT     1HH2    1 NH2 
CONECT     1HQ1    1 CQ1 
CONECT     2HQ1    1 CQ1 
CONECT     3HQ1    1 CQ1 
CONECT     1HQ2    1 CQ2 
CONECT     2HQ2    1 CQ2 
CONECT     3HQ2    1 CQ2 
END
HET    2MR             32
HETNAM     2MR N3, N4-DIMETHYLARGININE
FORMUL      2MR    C8 H18 N4 O2

RESIDUE   2MT     21
CONECT      N      3 CA   HN   CD1 
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      CB     4 CA   SG  2HB  1HB  
CONECT      SG     2 CB   CD1 
CONECT      CD1    4 N    SG   CD2  CD3 
CONECT      CD2    4 CD1 1HD2 2HD2 3HD2 
CONECT      CD3    4 CD1 1HD3 2HD3 3HD3 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     2HB     1 CB  
CONECT     1HB     1 CB  
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     3HD3    1 CD3 
END
HET    2MT             21
HETSYN     2MT 2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;(DMT)
HETSYN   2 2MT THIAZOLIDINE
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   C6   C5M 
CONECT      C5M    4 C5  1HM5 2HM5 3HM5 
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      C6*    4 O2* 1H6* 2H6* 3H6* 
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    2MU             40
HETNAM     2MU 2',5-DIMETHYLURIDINE-5'-MONOPHOSPHATE
FORMUL      2MU    C11 H17 N2 O9 P1

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  1H6  2H6  3H6  
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    2MZ             12
HETNAM     2MZ 2-METHYLIMIDAZOLE
FORMUL      2MZ    C4 H6 N2

RESIDUE   2ND     30
CONECT      O6     1 C6  
CONECT      C6     3 O6   C5   N1  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N9   C5  
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* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT      C4*    4 O4*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  H5* 
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
END
HET    2ND             30
HETNAM     2ND 2'-DEOXYINOSINE
FORMUL      2ND    C10 H12 N4 O4

RESIDUE   2NH    110
CONECT      CD1    4 CG4 1HD1 2HD1 3HD1 
CONECT      CG4    4 CD1  CB4 1HG4 2HG4 
CONECT      CB4    4 CG4  CG3  CA4  HB4 
CONECT      CG3    4 CB4 1HG3 2HG3 3HG3 
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  1HB2 2HB2 
CONECT      SG     2 CB2  C   
CONECT      C      4 SG   C2  1H   2H   
CONECT      C2     3 C    C1   H2  
CONECT      C1     3 C2   C4   C3  
CONECT      C4     4 C1  1H4  2H4  3H4  
CONECT      C3     4 C1   C5  1H3  2H3  
CONECT      C5     4 C3   C7  1H5  2H5  
CONECT      C7     3 C5   C6   H7  
CONECT      C6     3 C7   C8   C9  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 C6   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  C14 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      N      3 CA2  C15  HN  
CONECT      C15    3 N    CA   O16 
CONECT      CA     4 C15 1HA  2HA  3HA  
CONECT      O16    1 C15 
CONECT      CB3    4 CA3  CG1  CG2  HB3 
CONECT      CG1    4 CB3 1HG1 2HG1 3HG1 
CONECT      CG2    4 CB3 1HG2 2HG2 3HG2 
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  1HB5 2HB5 
CONECT      CG     4 CB5  SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C24    3 CA5  OT1  OT2 
CONECT      OT1    1 C24 
CONECT      OT2    2 C24  HT2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HG4    1 CG4 
CONECT     2HG4    1 CG4 
CONECT      HB4    1 CB4 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     3HG3    1 CG3 
CONECT      HA4    1 CA4 
CONECT      HN3    1 N3  
CONECT      HA3    1 CA3 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT      HB3    1 CB3 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT      HN4    1 N4  
CONECT      HA5    1 CA5 
CONECT     1HB5    1 CB5 
CONECT     2HB5    1 CB5 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HT2    1 OT2 
END
HET    2NH            110
HETNAM     2NH N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-
HETNAM   2 2NH TRIENYL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE
FORMUL      2NH    C36 H62 N4 O6 S2

RESIDUE   2NI     40
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   O1   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 C6   C12  C8  
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 1H14 2H14 
CONECT      C15    4 C14  N2  1H15 2H15 
CONECT      N2     3 C15  C16  C17 
CONECT      C16    4 N2  1H16 2H16 3H16 
CONECT      C17    3 N2   O2   N3  
CONECT      O2     1 C17 
CONECT      N3     3 C17  O3   HN3 
CONECT      O3     2 N3   HO3 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
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'-
HETNAM   2 2NI HYDROXY-N-METHYLUREA
FORMUL      2NI    C17 H17 N3 O3

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  1H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   C8   C7  
CONECT      C8     3 C6  1H8  2H8  
CONECT      C7     3 C6   O71  O72 
CONECT      O71    1 C7  
CONECT      O72    2 C7   H72 
xxCONECT      H72    1 O72 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H12    1 O12 
END
HET    2NP             26
HETNAM     2NP L-2-AMINO-6-METHYLENE-PIMELIC ACID
FORMUL      2NP    C8 H13 N1 O4

RESIDUE   2NT     50
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O3P    2 P   3HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2*  CB' 
CONECT      CB'    4 O2*  CC' 1HB' 2HB' 
CONECT      CC'    4 CB'  OD' 1HC' 2HC' 
CONECT      OD'    2 CC'  NE' 
CONECT      NE'    3 OD'  CF'  HE' 
CONECT      CF'    4 NE'  OG' 1HF' 2HF' 
CONECT      OG'    2 CF'  HG' 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O1P    1 P   
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT     1HC'    1 CC' 
CONECT     2HC'    1 CC' 
CONECT      HE'    1 NE' 
CONECT     1HF'    1 CF' 
CONECT     2HF'    1 CF' 
CONECT      HG'    1 OG' 
xxCONECT     2HOP    1 O2P 
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   2O7     43
CONECT      C1     4 C29  C14  N2   C9  
CONECT      C3     4 N2   C6  1H3  2H3  
CONECT      C9     4 C1   C6  1H9  2H9  
CONECT      C12    3 C13  N2   O28 
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 C23  C17  H24 
CONECT      O28    1 C12 
CONECT      C32    3 C33  C40  C29 
CONECT      C33    3 C32  C35  H33 
CONECT      C35    3 C33  C37  H35 
CONECT      N2     3 C1   C3   C12 
CONECT      C6     4 C3   C9  1H6  2H6  
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 1H29 2H29 
CONECT      C37    3 C35  C42  C38 
CONECT      C38    3 C37  C40  H38 
CONECT      C40    3 C32  C38  H40 
CONECT      C42    2 C37  N43 
CONECT      N43    1 C42 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H21    1 C21 
CONECT      H24    1 C24 
CONECT      H33    1 C33 
CONECT      H35    1 C35 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H18    1 C18 
CONECT     1H29    1 C29 
CONECT     2H29    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-
HETSYN   2 2O7 2,3,5,7A-TETRAHYDRO-1H-PYRROLIZINE-7-CARBONITRILE
HETNAM     2O7 7A-[(4-CYANOPHENYL)METHYL]-6-(3,5-DICHLOROPHENYL)-5-
HETNAM   2 2O7 OXO-2,3,5,7A-TETRAHYDRO-1H-PYRROLO[1,2-A]PYRROLE-7-
HETNAM   3 2O7 CARBONITRILE
FORMUL      2O7    C22 H15 N3 O1 CL2

RESIDUE   2OB    125
CONECT      O2     1 C48 
CONECT      C48    3 O2   C47  O1  
CONECT      O1     2 C48  C3  
CONECT      C3     4 O1   C4   C2   H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C10    4 C5   C1   C19  C9  
CONECT      C9     4 C10  C8   C11  H9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C18  C17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C20    4 C17  C21  C22  H20 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C27  C26  H25 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C13  C15  C8   H14 
CONECT      C8     4 C9   C14  C7   H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     3 C5   C7   H6  
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C47    4 C48  C46 1H47 2H47 
CONECT      C46    4 C47  C45 1H46 2H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    3 C41  C39  H40 
CONECT      C39    3 C40  C38  H39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    4 C32 1H31 2H31 3H31 
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H40    1 C40 
CONECT      H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    2OB            125
HETSYN     2OB (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-
HETSYN   2 2OB OCTADEC-9-ENOATE
HETNAM     2OB CHOLESTERYL OLEATE
FORMUL      2OB    C45 H78 O2

RESIDUE   2OF      7
CONECT     FE      2 O1   O2  
CONECT      O1     3FE   1HO1 2HO1 
CONECT      O2     3FE   1HO2 2HO2 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
END
HET    2OF              7
HETNAM     2OF FERROUS ION, 2 WATERS COORDINATED
FORMUL      2OF    H4 O2 FE1 2+

RESIDUE   2OG     16
CONECT      C1     3 C2   O1   O2  
CONECT      C2     3 C1   C3   O2' 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
END
HET    2OG             16
HETNAM     2OG 2-OXO-GLUTARIC ACID
FORMUL      2OG    C5 H6 O5

RESIDUE   2OP     11
CONECT      C      3 CA   O    H   
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      OHN    2 CA   HHN 
CONECT      CA     4 C    CB   OHN  HA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT      HA     1 CA  
CONECT      HHN    1 OHN 
CONECT      H      1 C   
END
HET    2OP             11
HETNAM     2OP (2S)-2-HYDROXYPROPANAL
FORMUL      2OP    C3 H6 O2

RESIDUE   2OS     68
CONECT      C4     3 O11  O7   C7  
CONECT      C7     4 C4  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C31 
CONECT      C1     4 O2   H1   C17  C2  
CONECT      C2     4 C1   H2   O4   C3  
CONECT      C3     4 C2   C13  H3   O5  
CONECT      C13    4 C3   O6   O2   C18 
CONECT      O2     2 C1   C13 
CONECT      O4     2 C2   HO4 
CONECT      C17    4 C1  1H17 2H17  O1  
CONECT      O1     2 C17  HO1 
CONECT      C18    4 C13 1H18 2H18  O3  
CONECT      O3     2 C18  HO3 
CONECT      O5     2 C3   HO5 
CONECT      C21    4 O15  H21  O6   C24 
CONECT      C24    4 C21  H24  O9   C27 
CONECT      C27    4 C24  H27  O11  C16 
CONECT      C16    4 C27  C29  H16  O13 
CONECT      C29    4 C16  C32  H29  O15 
CONECT      O9     2 C24  HO9 
CONECT      O11    2 C4   C27 
CONECT      O13    2 C16  H13 
CONECT      O15    2 C21  C29 
CONECT      O6     2 C13  C21 
CONECT      C32    4 C29  O17 1H32 2H32 
CONECT      O17    2 C32  H17 
CONECT      C31    4 C12 1H31 2H31 3H31 
CONECT      O7     1 C4  
CONECT      H17    1 O17 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H29    1 C29 
CONECT      H21    1 C21 
CONECT      H1     1 C1  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      HO5    1 O5  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      HO3    1 O3  
CONECT      H24    1 C24 
CONECT      HO9    1 O9  
CONECT      H27    1 C27 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H16    1 C16 
CONECT      H13    1 O13 
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 O5*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2*  CB' 
CONECT      CB'    4 O2*  CC' 1HB' 2HB' 
CONECT      CC'    4 CB'  OD' 1HC' 2HC' 
CONECT      OD'    2 CC'  NE' 
CONECT      NE'    3 OD'  CF'  CG' 
CONECT      CF'    4 NE' 1HF' 2HF' 3HF' 
CONECT      CG'    4 NE' 1HG' 2HG' 3HG' 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT     1HC'    1 CC' 
CONECT     2HC'    1 CC' 
CONECT     1HF'    1 CF' 
CONECT     2HF'    1 CF' 
CONECT     3HF'    1 CF' 
CONECT     1HG'    1 CG' 
CONECT     2HG'    1 CG' 
CONECT     3HG'    1 CG' 
xxCONECT     2HOP    1 O2P 
END
HET    2OT             52
HETNAM     2OT 2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'-
HETNAM   2 2OT MONOPHOSPHATE
FORMUL      2OT    C14 H24 N3 O10 P1

RESIDUE   2PA     10
CONECT      N4     3 P2  1HN4 2HN4 
CONECT      N5     3 P2  1HN5 2HN5 
CONECT      O1     1 P2  
CONECT      P2     4 N4   N5   O1   O3  
CONECT      O3     2 P2  1HO3 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
xxCONECT     1HO3    1 O3  
END
HET    2PA             10
HETNAM     2PA DIAMIDOPHOSPHATE
FORMUL      2PA    H5 N2 O2 P1

RESIDUE   2PB     17
CONECT      C1     3 H1   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   O9   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   O8   O12 
CONECT      O8     1 C7  
CONECT      O9     2 C5   P1  
CONECT      P1     3 O9   O11  O13 
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  
END
HET    2PB             17
HETNAM     2PB 2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE
FORMUL      2PB    C7 H4 O5 P1

RESIDUE   2PC     15
CONECT      N1     3 C2   C5   HN1 
CONECT      C2     3 N1   C3   C6  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 N1   C4  1H5  2H5  
CONECT      C6     3 C2   O7   O8  
CONECT      O7     1 C6  
CONECT      O8     1 C6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN1    1 N1  
END
HET    2PC             15
HETNAM     2PC 3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE
FORMUL      2PC    C5 H7 N1 O2

RESIDUE   2PE     66
CONECT      O1     2 C2  1HO  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   O4  1H3  2H3  
CONECT      O4     2 C3   C5  
CONECT      C5     4 O4   C6  1H5  2H5  
CONECT      C6     4 C5   O7  1H6  2H6  
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C9  1H8  2H8  
CONECT      C9     4 C8   O10 1H9  2H9  
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10  C12 1H11 2H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      O13    2 C12  C14 
CONECT      C14    4 O13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      O19    2 C18  C20 
CONECT      C20    4 O19  C21 1H20 2H20 
CONECT      C21    4 C20  O22 1H21 2H21 
CONECT      O22    2 C21  C23 
CONECT      C23    4 O22  C24 1H23 2H23 
CONECT      C24    4 C23  O25 1H24 2H24 
CONECT      O25    2 C24  C26 
CONECT      C26    4 O25  C27 1H26 2H26 
CONECT      C27    4 C26  O28 1H27 2H27 
CONECT      O28    2 C27 2HO  
CONECT     1HO     1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     2HO     1 O28 
END
HET    2PE             66
HETNAM     2PE NONAETHYLENE GLYCOL
FORMUL      2PE    C18 H38 O10

RESIDUE   2PG     18
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1   C3   O1P  H2  
CONECT      C3     4 C2   O3  1H3  2H3  
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   3HOP 
CONECT      O4P    2 P   4HOP 
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H3     1 O3  
xxCONECT     3HOP    1 O3P 
xxCONECT     4HOP    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  1H3  2H3  
CONECT      N4     3 C3   C10  HN4 
CONECT      N5     2 C6   C10 
CONECT      C6     3 N5   N7   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     3 N7   C9   O8  
CONECT      O8     1 C8  
CONECT      C9     3 N1   C8   C10 
CONECT      C10    3 N4   N5   C9  
CONECT      C11    4 C2   O4  1H11 2H11 
CONECT      O4     2 C11  P1  
CONECT      P1     4 O4   O1P  O2P  O3P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1   P2  
CONECT      P2     4 O3P  O4P  O5P  O6P 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN4    1 N4  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HN7    1 N7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
xxCONECT     2HOP    1 O2P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG  1HD  2HD  3HD  
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
END
HET    2PI             19
HETNAM     2PI 2-AMINO-PENTANOIC ACID
FORMUL      2PI    C5 H11 N1 O2

RESIDUE   2PL     14
CONECT      C1     3 C2   O11  O12 
CONECT      C2     4 C1   O1P 1H2  2H2  
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   3HOP 
CONECT      O4P    2 P   4HOP 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      H12    1 O12 
xxCONECT     3HOP    1 O3P 
xxCONECT     4HOP    1 O4P 
END
HET    2PL             14
HETNAM     2PL PHOSPHOGLYCOLIC ACID
FORMUL      2PL    C2 H5 O6 P1

RESIDUE   2PM     40
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 C4   C7   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C5   O1   C8   H7  
CONECT      C8     3 C7   C13  C9  
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 1H14 2H14 
CONECT      C15    4 C14  N1  1H15 2H15 
CONECT      N1     3 C15  C16  C17 
CONECT      C16    4 N1  1H16 2H16 3H16 
CONECT      C17    4 N1  1H17 2H17 3H17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
END
HET    2PM             40
HETSYN     2PM DIPHENHYDRAMINE, ANTISTOMINUM, BENZHYDRAMINE
HETNAM     2PM N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE
FORMUL      2PM    C17 H21 N1 O1

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 HP   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O3P    1 P   
CONECT      HP     1 P   
END
HET    2PO              5
HETSYN     2PO 3'-PHOSPHATE
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  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C1'    4 C2   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2' 1H3' 2H3' 3H3' 
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
xxCONECT      HO2    1 O2  
END
HET    2PP             26
HETNAM     2PP 2-PROPYL-PENTANOIC ACID
FORMUL      2PP    C8 H16 O2

RESIDUE   2PR     36
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    2PR             36
HETSYN     2PR 2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE
HETNAM     2PR 2-AMINO-9-[2'-DEOXYRIBOFURANOSYL]-9H-PURINE-5'-
HETNAM   2 2PR MONOPHOSPHATE
FORMUL      2PR    C10 H14 N5 O6 P1

RESIDUE   2PT     57
CONECT      S      2PT    C7  
CONECT      N6     3 C7   C23  C8  
CONECT      N7     3 H7   C7   C24 
CONECT      N8     3 C9   H8   C10 
CONECT      N9     3 C17  H9   C16 
CONECT      C7     3 S    N6   N7  
CONECT      C8     4 N6   H81  H82  C9  
CONECT      C9     4 N8   C8   H91  H92 
CONECT      C10    3 N8   C22  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 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  1H23 2H23 3H23 
CONECT      C24    4 N7  1H24 2H24 3H24 
CONECT      C5     4 H51  H52  C6   N4  
CONECT      C6     4 C5   H61  N5   H62 
CONECT      N5     4 C6  1HN5 2HN5 PT   
CONECT     PT      3 S    N5   N4  
CONECT      N4     4 C5  PT    H41  H42 
CONECT      H7     1 N7  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H81    1 C8  
CONECT      H82    1 C8  
CONECT      H91    1 C9  
CONECT      H92    1 C9  
CONECT      H8     1 N8  
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H9     1 N9  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H51    1 C5  
CONECT      H52    1 C5  
CONECT      H61    1 C6  
CONECT      H62    1 C6  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      H41    1 N4  
CONECT      H42    1 N4  
END
HET    2PT             57
HETNAM     2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-
HETNAM   2 2PT PLATINUM(II)-ETHANE-1,2-DIAMINE
FORMUL      2PT    C20 H29 N6 PT1 S1 2+

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 1H6  2H6  
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 1H11 2H11 
CONECT      C12    4 C6   C11 1H12 2H12 
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 1H24 2H24 
CONECT      N25    3 C23  C27  H25 
CONECT      C26    4 C24  C27 1H26 2H26 
CONECT      C27    4 N25  C26 1H27 2H27 
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H8     1 C8  
CONECT      H14    1 C14 
CONECT      H9     1 C9  
CONECT      H10    1 N10 
CONECT      H16    1 N16 
CONECT      H22    1 N22 
CONECT      H19    1 C19 
CONECT      H23    1 C23 
CONECT      H25    1 N25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
END
HET    2PU             49
HETSYN     2PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-
HETSYN   2 2PU (PYRROLIDIN-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   2PY     50
CONECT      N1     2 N5   C8  
CONECT      N3     2 C18  C19 
CONECT      C4     3 C5   N5   C3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C8     3 N1   C3   H8  
CONECT      C10    3 C11  C15  H10 
CONECT      C13    3 C12  C17  C14 
CONECT      C15    3 C10  C14  H15 
CONECT      C17    3 C13  C16  C25 
CONECT      C20    3 C19  C1   C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C18  O1  
CONECT      C24    4 O1   C23 1H24 2H24 
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  N4   C25  H23 
CONECT      C25    4 C17  C23 1H25 2H25 
CONECT      N4     3 C23 1HN4 2HN4 
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     1H24    1 C24 
CONECT     2H24    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     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1HN4    1 N4  
CONECT     2HN4    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   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' 1HC5 2HC5 
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 1H63 2H63 
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      HO2    1 O2' 
CONECT      HO3    1 O3' 
xxCONECT      H66    1 O66 
xxCONECT      H67    1 O67 
CONECT      HC1    1 C1' 
CONECT      HC2    1 C2  
CONECT      H2'    1 C2' 
CONECT      HC3    1 C3' 
CONECT      HC4    1 C4' 
CONECT     1HC5    1 C5' 
CONECT     2HC5    1 C5' 
CONECT      HC8    1 C8  
CONECT      H61    1 C61 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT      HN6    1 N6  
END
HET    2SA             49
HETSYN     2SA ADENYLOSUCCINIC ACID
HETNAM     2SA 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-
HETNAM   2 2SA FURAN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID
FORMUL      2SA    C14 N5 O11 P1 H18

RESIDUE   2SI     27
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   O61  O62 
CONECT      O1     2 C1  1H1O 
CONECT      O2     2 C2   S   
CONECT      O3     2 C3  1H3O 
CONECT      O5     2 C1   C5  
CONECT      O61    2 C6  1HO6 
CONECT      O62    1 C6  
CONECT      S      4 O2   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
CONECT      O4     2 C4  1H4O 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H1O    1 O1  
CONECT     1H3O    1 O3  
CONECT     1H4O    1 O4  
CONECT     3HOS    1 O3S 
CONECT     1HO6    1 O61 
END
HET    2SI             27
HETNAM     2SI 2-O-SULFO-A-L-IDURONIC ACID
FORMUL      2SI    C6 H10 O10 S1

RESIDUE   2SK     37
CONECT      C5     4 C1   C4   N5   H5  
CONECT      N5     3 C5   C8   HN5 
CONECT      C4     4 C5   C3   O4   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  1H7  2H7  3H7  
CONECT      C8     4 N5   C9  1H8  2H8  
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     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)
HETNAM   2 2SK CYCLOPENTANE-1,2,3-TRIOL
FORMUL      2SK    C13 H19 N1 O3 S1

RESIDUE   2SP    125
CONECT      O1P    2 H1P  P   
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 1H1  2H1   C2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   C31 
CONECT      C31    3 O2   O31  C32 
CONECT      O31    1 C31 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  C39 
CONECT      C39    4 C38 1H39 2H39  C40 
CONECT      C40    4 C39 1H40 2H40  C41 
CONECT      C41    4 C40 1H41 2H41  C42 
CONECT      C42    4 C41 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43  C44 
CONECT      C44    4 C43 1H44 2H44  C45 
CONECT      C45    4 C44 1H45 2H45  C46 
CONECT      C46    4 C45 1H46 2H46  C47 
CONECT      C47    4 C46 1H47 2H47  C48 
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      C3     4 C2  1H3  2H3   O3  
CONECT      O3     2 C3   C11 
CONECT      C11    3 O3   O11  C12 
CONECT      O11    1 C11 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      H1P    1 O1P 
xxCONECT      H4P    1 O4P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    2SP            125
HETNAM     2SP (1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL
HETNAM   2 2SP STEARATE
FORMUL      2SP    C39 H77 O8 P1

RESIDUE   2ST     40
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O5*  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N1     3 C1*  C2   C6  
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   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5A 
CONECT      C5A    4 C5  1H5A 2H5A 3H5A 
CONECT      C2*    4SE    C3*  C1*  H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  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*    4SE   1HA* 2HA* 3HA* 
CONECT      O3*    2 C3*  H3T 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT      H2*    1 C2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     3HA*    1 CA* 
CONECT      H3T    1 O3* 
END
HET    2ST             40
HETNAM     2ST 5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN
HETNAM   2 2ST PHOSPHATE)
FORMUL      2ST    C11 H17 N2 O8 P1 SE1

RESIDUE   2TB     27
CONECT      C1     4 C6   C2   N1   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1HN1 2HN1 3HN1 
CONECT      N3     4 C3  1HN3 2HN3 3HN3 
CONECT      O5     2 C5   HO5 
CONECT      O4     2 C4   HO4 
CONECT      O6     2 C6   HO6 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     3HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     3HN3    1 N3  
CONECT      HO5    1 O5  
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   2TH     35
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1   H1   C2   C9  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C2   C6   H7  
CONECT      C8     4 C3  1H8  2H8   C9  
CONECT      C9     4 C1   C8   H9   N1  
CONECT      N1     3 C9   HN1  C10 
CONECT      C10    3 N1   O2   C11 
CONECT      O2     1 C10 
CONECT      C11    3 C10  C12  N2  
CONECT      C12    3 C11  H12  C13 
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     1H8     1 C8  
CONECT     2H8     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-
HETNAM   2 2TH YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
FORMUL      2TH    C16 H13 N2 O2 CL1 S1

RESIDUE   2TN     41
CONECT      O1     1 C11 
CONECT      C11    3 O1   N2   C10 
CONECT      N2     3 C11 1HN2 2HN2 
CONECT      C10    4 C11  C7  1H10 2H10 
CONECT      C7     3 C10  C6   C8  
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  1H1  2H1  
CONECT      C2     4 C1   C3   O3   H2  
CONECT      O3     2 C2   HO3 
CONECT      C3     4 C2   N1  1H3  2H3  
CONECT      N1     3 C3   C12  HN1 
CONECT      C12    4 N1   C14  C13  H12 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
END
HET    2TN             41
HETSYN     2TN ATENOLOL
HETNAM     2TN 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)
HETNAM   2 2TN ETHANAMIDE
FORMUL      2TN    C14 H22 N2 O3

RESIDUE   2TP     43
CONECT      N1*    2 C2*  C6* 
CONECT      C2*    3 N1*  C2A  N3* 
CONECT      C2A    4 C2* 1H2A 2H2A 3H2A 
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  1H35 2H35 
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  1H4A 2H4A 3H4A 
CONECT      C5A    4 C5   C5B 1H5A 2H5A 
CONECT      C5B    4 C5A  O5G 1H5B 2H5B 
CONECT      O5G    2 C5B  P1  
CONECT      P1     4 O5G  O11  O12  O13 
CONECT      O11    2 P1   P2  
CONECT      O12    1 P1  
CONECT      O13    1 P1  
CONECT      P2     4 O11  O21  O22  O23 
CONECT      O21    1 P2  
CONECT      O22    1 P2  
CONECT      O23    1 P2  
CONECT      O4'    2 N4*  H4  
CONECT      H6*    1 C6* 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H4*    1 N4* 
CONECT      H4     1 O4' 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H2     1 C2  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
END
HET    2TP             43
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
HETNAM   3 2TP TRIHYDROGEN DIPHOSPHATE
FORMUL      2TP    C12 H16 N4 O8 P2 S1

RESIDUE   2TY     41
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  OX1 
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   HOH 
CONECT      C1'    3 C2   C2'  C6' 
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  1H2  2H2  
CONECT      C1     3 NX1  C2   H1  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      HOH    1 OH  
CONECT      HE1    1 CE1 
CONECT      HX1    1 OX1 
xxCONECT      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   2UN     49
CONECT      O7     1 S1  
CONECT      S1     4 O7   N1   O5   O6  
CONECT      O5     1 S1  
CONECT      O6     2 S1   HO6 
CONECT      N1     3 S1   C5   HN1 
CONECT      C5     3 N1   C2   C4  
CONECT      C4     3 C5   C1   H4  
CONECT      C2     3 C5   C6   H2  
CONECT      C6     3 C2   C3   H6  
CONECT      C3     3 C6   C19  C1  
CONECT      C1     3 C4   C3   H1  
CONECT      C19    4 C3   C7  1H19 2H19 
CONECT      C7     4 C19  C8   C10  C9  
CONECT      C8     3 C7   O1   O2  
CONECT      O2     1 C8  
CONECT      O1     2 C8   C17 
CONECT      C17    4 O1  1H17 2H17 3H17 
CONECT      C9     3 C7   O3   O4  
CONECT      O4     2 C9   C18 
CONECT      C18    4 O4  1H18 2H18 3H18 
CONECT      O3     1 C9  
CONECT      C10    4 C7   C11 1H10 2H10 
CONECT      C11    3 C10  C14  C13 
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     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT      HO6    1 O6  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    2UN             49
HETNAM     2UN {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-
HETNAM   2 2UN OXOPROPYL]PHENYL}SULFAMIC ACID
FORMUL      2UN    C19 H21 N1 O7 S1

RESIDUE   2VA     49
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CB     4 CG2  CA   HB   CG1 
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CA     4 CB   C    HA   N   
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   NAZ  O   
CONECT      O      1 C   
CONECT      NAZ    3 C    C2*  HAZ 
CONECT      C2*    4 NAZ  C1*  H2*  C3* 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  H1  
CONECT      C4*    4 C3*  C5*  H4*  O4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  H5* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 C2*  O4*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
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 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2*    1 C2* 
CONECT      HAZ    1 NAZ 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HB     1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
END
HET    2VA             49
HETNAM     2VA 2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE
FORMUL      2VA    C15 H23 N7 O4

RESIDUE   300     24
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   O12  C5  
CONECT      C5     3 C4   O11  C6  
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 1H13 2H13 3H13 
CONECT      P17    4 O11  O18  O20  O19 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H10    1 C10 
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   302     39
CONECT      C1     3 C6   N2   C9  
CONECT      C3     3 N4   O8   N2  
CONECT      C5     3 O7   N4   C6  
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 1H13 2H13 
CONECT      C12    4 C13  O11 1H12 2H12 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    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-
HETNAM   2 302 YL)-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 H18  C17 
CONECT      C17    3 N18  N19  C4  
CONECT      N19    3 C17 1H19 2H19 
CONECT      C4     3 C17  C5   C3  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C10  C1  
CONECT      C10    3 C6   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  C13  C20 
CONECT      C13    3 C12  H13  C1  
CONECT      C1     3 C6   C13  C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C4   C2   H3  
CONECT      C20    3 C12  O21  N22 
CONECT      O21    1 C20 
CONECT      N22    3 C20  H22  C23 
CONECT      C23    3 N22  C28  C24 
CONECT      C28    3 C23  H28  C27 
CONECT      C27    3 C28  C26  C35 
CONECT      C26    3 C27  C25  C32 
CONECT      C25    3 C26  H25  C24 
CONECT      C24    3 C23  C25  H24 
CONECT      C32    4 C26 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  N34 
CONECT      N34    3 C33  H34  C35 
CONECT      C35    4 C27  N34  H35  C40 
CONECT      C40    4 C35  H40  C42  C46 
CONECT      C42    4 C40 1H42 2H42 3H42 
CONECT      C46    4 C40 1H46 2H46 3H46 
CONECT      H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    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     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H34    1 N34 
CONECT      H35    1 C35 
CONECT      H40    1 C40 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
END
HET    303             55
HETSYN     303 6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)
HETSYN   2 303 CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
HETNAM     303 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-
HETNAM   2 303 TETRAHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE
FORMUL      303    C24 H26 N4 O1

RESIDUE   306     57
CONECT      C      3 C1   N3   H   
CONECT      C1     3 C    C14  C2  
CONECT      C2     3 C1   N    H2  
CONECT      N      3 C2   N3   HN  
CONECT      N3     2 C    N   
CONECT      C4     3 N6   C22  C5  
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  C13  C12 
CONECT      C12    3 C7   C11  H12 
CONECT      C13    4 C11  N24 1H13 2H13 
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  O    C22 
CONECT      C22    3 C4   C21  C23 
CONECT      C23    3 C18  C22  H23 
CONECT      O      1 C21 
CONECT      N24    3 C13  C29  C25 
CONECT      C25    4 N24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 N24  C28 1H29 2H29 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     HN20    1 N20 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
END
HET    306             57
HETNAM     306 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-
HETNAM   2 306 PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE
FORMUL      306    C26 H25 N5 O1

RESIDUE   307     72
CONECT      F9     1 C7  
CONECT      C7     4 F9   C6   F10  F8  
CONECT      F10    1 C7  
CONECT      F8     1 C7  
CONECT      C6     3 C7   C5   C11 
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 1H14 2H14 
CONECT      N21    3 C14  C23  C22 
CONECT      C22    4 N21 1H22 2H22 3H22 
CONECT      C23    4 N21  C24 1H23 2H23 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      N25    3 C24  C26  C28 
CONECT      C28    4 N25 1H28 2H28 3H28 
CONECT      C26    4 N25  C27 1H26 2H26 
CONECT      C27    3 C26  C29  C33 
CONECT      C29    3 C27  O30  H29 
CONECT      O30    2 C29  C31 
CONECT      C31    3 O30  C40  C32 
CONECT      C32    3 C31  C33  C35 
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 1H39 2H39 3H39 
CONECT      C36    3 C35  C38  C37 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H40    1 C40 
CONECT      H29    1 C29 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H12    1 C12 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H11    1 C11 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H35    1 C35 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    307             72
HETNAM     307 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-
HETNAM   2 307 (TRIFLUOROMETHYL)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]
HETNAM   3 307 ETHYL}AMINO)METHYL]-4H-CHROMEN-4-ONE
FORMUL      307    C32 H32 N3 O2 F3

RESIDUE   312     55
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' C31'  C4' 
CONECT     C31'    4 C3' H31B C32' C42' 
CONECT     C32'    3C31' O33' O34' 
CONECT     O33'    1C32' 
CONECT     O34'    1C32' 
CONECT     C42'    4C31' H42A H42B C43' 
CONECT     C43'    3C42' O44' O45' 
CONECT     O44'    1C43' 
CONECT     O45'    1C43' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  C6' C1'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    3 C5' C2'' C6'' 
CONECT     C2''    3C1'' C3'' O2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' C6'' H5'' 
CONECT     C6''    3C1'' C5'' H6'' 
CONECT     O2''    2C2''  CME 
CONECT      CME    4O2'' 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    1C31' 
CONECT     H42A    1C42' 
CONECT     H42B    1C42' 
CONECT     HC4'    1 C4' 
CONECT     HME1    1 CME 
CONECT     HME2    1 CME 
CONECT     HME3    1 CME 
CONECT     H3''    1C3'' 
CONECT     H4''    1C4'' 
CONECT     H5''    1C5'' 
CONECT     H6''    1C6'' 
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   326     49
CONECT      C1     3 C2   H1   C6  
CONECT      C2     3 C1   C3   S7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N11  C6  
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   C15  N12 
CONECT      N12    2 N11  C13 
CONECT      C13    3 N12  C14  C21 
CONECT      C14    3 C13  N20  C15 
CONECT      C15    3 N11  C14  O17 
CONECT      C17    4 C6  1H17 2H17 3H17 
CONECT      O17    2 C15  H17 
CONECT      N19    2 C25  N20 
CONECT      N20    2 C14  N19 
CONECT      C21    4 C13 1H21 2H21 3H21 
CONECT      O22    2 H22  C23 
CONECT      C23    3 O22  O26  C24 
CONECT      C24    3 C23  C27  C25 
CONECT      C25    3 N19  C24  C30 
CONECT      O26    1 C23 
CONECT      C27    3 C24  H27  C28 
CONECT      C28    3 C27  H28  C29 
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      H22    1 O22 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT      H17    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H10    1 O10 
CONECT      H34    1 O34 
END
HET    326             49
HETSYN     326 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-
HETSYN   2 326 PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID
HETNAM     326 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-
HETNAM   2 326 1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID
FORMUL      326    C18 H16 N4 O9 S2

RESIDUE   32P     74
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C7   C6  
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  1H7  2H7  
CONECT      C8     3 O1   C9   C13 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   O4   C11 
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  O6   N2  
CONECT      C15    4 O4   C16 1H15 2H15 
CONECT      C16    3 C15  N1   O5  
CONECT      N1     3 C16  C22  HN1 
CONECT      O5     1 C16 
CONECT      N2     3 C14  HN2  C17 
CONECT      O6     1 C14 
CONECT      C17    4 N2   H17  C25  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    4 C23 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 N1   C21 1H22 2H22 
CONECT      N3     31HN3 2HN3  C23 
CONECT      C23    4 C19  N3  1H23 2H23 
CONECT      C24    3 C25  H24  C29 
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     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      HN1    1 N1  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H13    1 C13 
CONECT      H11    1 C11 
CONECT      HN2    1 N2  
CONECT      H17    1 C17 
CONECT      H24    1 C24 
CONECT      H29    1 C29 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    32P             74
HETNAM     32P 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-
HETNAM   2 32P FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL
HETNAM   3 32P PHENYLMETHANESULFONATE
FORMUL      32P    C29 H34 N3 O6 F1 S1

RESIDUE   32S     24
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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    3SEL   CZ2  HZ3 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
END
HET    32S             24
HETNAM     32S (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-
HETNAM   2 32S PROPIONIC 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  1HB  2HB  
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 
xxCONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
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   331     71
CONECT      C1     3 N2   C4   C3  
CONECT      N2     3 C1   C5   H36 
CONECT      C3     3 C1   C6   F7  
CONECT      C4     3 C1   H37  C8  
CONECT      C5     3 N2   N9   O10 
CONECT      C6     3 C3   C11  H38 
CONECT      F7     1 C3  
CONECT      C8     3 C4   H39  C11 
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   H42  H43  C16 
CONECT      F14    1 C11 
CONECT      C15    4 C12  C17  H44  H45 
CONECT      C16    4 C13  H46  H47  C18 
CONECT      C17    3 C15  C20  C19 
CONECT      C18    4 C16  H48  H49  C21 
CONECT      C19    3 C17  H50  C22 
CONECT      C20    3 C17  C23  H51 
CONECT      C21    4 C18  H52  H53  C24 
CONECT      C22    3 C19  C25  H54 
CONECT      C23    3 C20  C25  H55 
CONECT      C24    4 C21  H56  H57  C26 
CONECT      C25    3 C22  C23  O27 
CONECT      C26    4 C24  H58  H59  C28 
CONECT      O27    2 C25  C29 
CONECT      C28    4 C26  H60  H61  H62 
CONECT      C29    4 O27  C30  C32  C31 
CONECT      C30    3 C29  O33  O34 
CONECT      C31    4 C29  H63  H64  C35 
CONECT      C32    4 C29  H65  H66  H67 
CONECT      O33    2 C30  H33 
CONECT      O34    1 C30 
CONECT      C35    4 C31  H69  H70  H71 
xxCONECT      H33    1 O33 
CONECT      H55    1 C23 
CONECT      H51    1 C20 
CONECT      H50    1 C19 
CONECT      H54    1 C22 
CONECT      H44    1 C15 
CONECT      H45    1 C15 
CONECT      H40    1 C12 
CONECT      H41    1 C12 
CONECT      H36    1 N2  
CONECT      H37    1 C4  
CONECT      H39    1 C8  
CONECT      H38    1 C6  
CONECT      H42    1 C13 
CONECT      H43    1 C13 
CONECT      H46    1 C16 
CONECT      H47    1 C16 
CONECT      H48    1 C18 
CONECT      H49    1 C18 
CONECT      H52    1 C21 
CONECT      H53    1 C21 
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      H65    1 C32 
CONECT      H66    1 C32 
CONECT      H67    1 C32 
CONECT      H63    1 C31 
CONECT      H64    1 C31 
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)
HETNAM   2 331 ETHYL]PHENOXY)-2-METHYLBUTYRIC ACID
FORMUL      331    C27 H36 N2 O4 F2

RESIDUE   333     42
CONECT      C36    3 C31  C35  H36 
CONECT      C35    3 C36  O39  C34 
CONECT      O39    2 C35  C38 
CONECT      C38    4 O39  O37 1H38 2H38 
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  C24  N22 
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     1H38    1 C38 
CONECT     2H38    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)
HETNAM   2 333 PHENOXY]PYRIMIDINE
FORMUL      333    C20 H14 N4 O4

RESIDUE   334     34
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' C31'  C4' 
CONECT     C31'    4 C3' H32' H33' H34' 
CONECT      C4'    3 C3' HC4'  C5' 
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'    1C31' 
CONECT     H33'    1C31' 
CONECT     H34'    1C31' 
CONECT     HC4'    1 C4' 
END
HET    334             34
HETSYN     334 CRA_9334
HETNAM     334 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-
HETNAM   2 334 BROMO-4-METHYLBENZENOLATE
FORMUL      334    C15 H13 N4 O1 BR1

RESIDUE   335     69
CONECT      C32    4 C33  C1  1H32 2H32 
CONECT      C33    3 C32  C4B  C4A 
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  P40  F38  F39 
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 1H12 2H12 
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  C8A  C7B 
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 
xxCONECT      H41    1 O41 
xxCONECT      H42    1 O42 
CONECT      H5B    1 C5B 
CONECT      H4B    1 C4B 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H2B    1 C2B 
CONECT      H1B    1 C1B 
xxCONECT      H21    1 O21 
xxCONECT      H22    1 O22 
CONECT      H6A    1 C6A 
CONECT      H53    1 C53 
CONECT      H55    1 C55 
CONECT      H54    1 C54 
CONECT      H6B    1 C6B 
CONECT      H8A    1 C8A 
CONECT      H9A    1 C9A 
CONECT      H9B    1 C9B 
CONECT      H8B    1 C8B 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
END
HET    335             69
HETNAM     335 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-
HETNAM   2 335 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)
HETNAM   3 335 PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID
FORMUL      335    C29 H25 N3 O6 F4 P2

RESIDUE   336     67
CONECT      C1     4 N12 1H1  2H1   C13 
CONECT      C4     4 C13  H4   C6   C33 
CONECT      C6     4 C4  1H6  2H6   C9  
CONECT      C9     4 C6   N12 1H9  2H9  
CONECT      N12    3 C1   C9   C65 
CONECT      C13    4 C1   C4  1H13 2H13 
CONECT     CL16    1 C19 
CONECT      C17    3 C29  H17  C41 
CONECT      C19    3CL16  C20  C35 
CONECT      C20    3 C19  C42  H20 
CONECT      C22    4 C25 1H22 2H22  C42 
CONECT      C25    4 C22  C41 1H25 2H25 
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   H33  C39  C40 
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 C49 1H43 2H43  C46 
CONECT      C46    4 C43  N54 1H46 2H46 
CONECT      C49    4 C43  C51  H49  C61 
CONECT      C51    4 C49  C58 1H51 2H51 
CONECT      N54    3 C46  C55  C58 
CONECT      C55    3 N54  N56  O57 
CONECT      N56    3 C55 1H56 2H56 
CONECT      O57    1 C55 
CONECT      C58    4 C51  N54 1H58 2H58 
CONECT      C61    4 C49 1H61 2H61  C65 
CONECT      O64    1 C65 
CONECT      C65    3 N12  C61  O64 
CONECT     1H56    1 N56 
CONECT     2H56    1 N56 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H49    1 C49 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H33    1 C33 
CONECT      H30    1 C30 
CONECT      H17    1 C17 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H20    1 C20 
CONECT      H35    1 C35 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
END
HET    336             67
HETSYN     336 SCH66336
HETNAM     336 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-
HETNAM   2 336 BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-
HETNAM   3 336 YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE
FORMUL      336    C27 H31 N4 O2 BR2 CL1

RESIDUE   338     32
CONECT      C1     3 O30  C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   O10  C4  
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  C19  C15 
CONECT      C15    3 C13  C23  C16 
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      H30    1 O30 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H31    1 O31 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
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   OX   CZ  
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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     4 N5   N7   N8   H6  
CONECT      N7     3 C6  1HN7 2HN7 
CONECT      N8     3 C6  1HN8 2HN8 
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  C17  C15  H14 
CONECT      C15    3 N1   C14  O16 
CONECT      O16    1 C15 
CONECT      C17    4 C14  C18  C19  H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    4 C17 1H19 2H19 3H19 
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 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  N27 1H26 2H26 
CONECT      N27    3 C26  C28  H27 
CONECT      C28    3 N27  N29  O30 
CONECT      N29    3 C28 1H29 2H29 
CONECT      O30    1 C28 
CONECT      C31    3 N20  O32  N33 
CONECT      O32    1 C31 
CONECT      N33    3 C31  C34  H33 
CONECT      C34    4 N33  C42  C35  H34 
CONECT      C35    3 C34  C40  C36 
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 1H42 2H42 3H42 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H14    1 C14 
CONECT      H13    1 N13 
CONECT      H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 N27 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
CONECT      H20    1 N20 
CONECT      H33    1 N33 
CONECT      H34    1 C34 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H40    1 C40 
CONECT      H39    1 C39 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      HN1    1 N1  
CONECT      HY     1 CY  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H6     1 C6  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
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-
HETNAM   3 339 YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE
FORMUL      339    C29 H45 N10 O5 BR1 S1

RESIDUE   33A     44
CONECT      C2     3CL1   C7   C3  
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   C13  C9  
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  C20  C19 
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 1H23 2H23 
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     1H23    1 C23 
CONECT     2H23    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-
HETNAM   2 33A PYRROLE-2-CARBOXAMIDE
FORMUL      33A    C21 H17 N4 O1 CL1

RESIDUE   33P     44
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N7  1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4A 1H5A 2H5A 
CONECT      O4A    2 C5A  PA  
CONECT      PA     4 O4A  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA  3HOA 
CONECT      PB     4 O1B  O2B  O3B  O4B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      N7     3 C4A  C8   HN7 
CONECT      C8     4 N7   C9  1H8  2H8  
CONECT      C9     4 C8   O4B  C10  H9  
CONECT      O4B    2 PB   C9  
CONECT      C10    4 C9  1H10 2H10 3H10 
xxCONECT     2HOA    1 O2A 
xxCONECT     3HOA    1 O3A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN7    1 N7  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HO3    1 O3  
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
END
HET    33P             44
HETNAM     33P {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-
HETNAM   2 33P 4-YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID
FORMUL      33P    C11 H20 N2 O9 P2

RESIDUE   340     40
CONECT      C1     3 C2   C6  1H1  
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  1H12 2H12 3H12 
CONECT      C19    4 C9   O20 1H19 2H19 
CONECT      O20    2 C19  C24 
CONECT      C24    3 O20  C25  C29 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C26  C28 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C24  C28 1H29 
CONECT      C37    4 C8  1H37 2H37 3H37 
CONECT      O44    2 C6   C45 
CONECT      C45    4 O44 1H45 2H45 3H45 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H1     1 C1  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H29    1 C29 
CONECT     1H28    1 C28 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
END
HET    340             40
HETNAM     340 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-
HETNAM   2 340 DIONE
FORMUL      340    C18 H17 N1 O4

RESIDUE   342     51
CONECT      C36    3 C31  C35  H36 
CONECT      C35    3 C36  O39  C34 
CONECT      O39    2 C35  C38 
CONECT      C38    4 O39  O37 1H38 2H38 
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 1H27 2H27 
CONECT      N23    3 C27  C24  C22 
CONECT      C22    4 N23  C21 1H22 2H22 
CONECT      C24    4 N23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C21 1H26 2H26 
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     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    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-
HETNAM   2 342 1-YL)PHENOXY]PIPERIDINE
FORMUL      342    C22 H23 N3 O3

RESIDUE   344     22
CONECT      N4     2 C6   C9  
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  1HN2 2HN2 
CONECT      N1     3 C8   C7   HN1 
CONECT      C7     3 N1   C4   O1  
CONECT      O1     1 C7  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N4   C1   C5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H9     1 C9  
CONECT      HN5    1 N5  
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 1H26 2H26 
CONECT      C27    4 C26  O28 1H27 2H27 
CONECT      O28    2 C27  C29 
CONECT      C29    4 O28  C30 1H29 2H29 
CONECT      C30    4 C25  C29 1H30 2H30 
CONECT      C39    4 C25  C40 1H39 2H39 
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     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      HN     1 N43 
CONECT      HO     1 O45 
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 
END
HET    345             48
HETNAM     345 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL-
HETNAM   2 345 TETRAHYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE
FORMUL      345    C19 H20 N1 O6 CL1 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 2H27 1H27 
CONECT      C29    4 C27  O28 2H29 1H29 
CONECT      O28    2 C29  C31 
CONECT      C31    4 C26  O28 2H31 1H31 
CONECT      C8     3 C13  C9   H8  
CONECT      C9     3 C8   O23  C10 
CONECT      O23    2 C9   C24 
CONECT      C24    4 O23  C30 1H24 2H24 
CONECT      C30    4 C24 3H30 2H30 1H30 
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     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT     2H29    1 C29 
CONECT     1H29    1 C29 
CONECT     2H31    1 C31 
CONECT     1H31    1 C31 
CONECT      H8     1 C8  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H30    1 C30 
CONECT      H10    1 C10 
CONECT      H14    1 C14 
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  
xxCONECT      H1     1 O1  
END
HET    346             54
HETSYN     346 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-
HETSYN   2 346 FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC
HETSYN   3 346 ACID
HETNAM     346 (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-
HETNAM   2 346 3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID
FORMUL      346    C21 H24 N3 O5 F1

RESIDUE   348     67
CONECT      N1     3 C3  1H1N 2H1N 
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 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
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 1H23 2H23 
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 1H28 2H28 3H28 
CONECT      C26    3 C30  C25  H26 
CONECT      C25    3 C24  C26  H25 
CONECT      C18    4 C17  C41  C42  H18 
CONECT      C41    4 C18 1H41 2H41 3H41 
CONECT      C42    4 C18 1H42 2H42 3H42 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      H22    1 C22 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H32    1 C32 
CONECT      H25    1 C25 
CONECT      H31    1 C31 
CONECT      H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H2N    1 N2  
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]
HETNAM   3 348 BENZENECARBOXIMIDAMIDE
FORMUL      348    C27 H34 N4 O2

RESIDUE   34A     20
CONECT      N1     3 C1  1HN1 2HN1 
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  1H7  2H7  3H7  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     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      B4     6 C1C  B9   B10  B3   B5   HB4 
CONECT      B9     6 B4   B10  B8   B3   HB9  B12 
CONECT      B6     6 B11  C1C  C2C  B7   B5   HB6 
CONECT      B10    6 B4   B9   B11  B5  HB10  B12 
CONECT      B8     6 B9   C2C  B7   B3   HB8  B12 
CONECT      B7     6 B6   B8   B11  C2C  B12  HB7 
CONECT      B3     6 B4   B9   B8   C2C  C1C  HB3 
CONECT      B5     6 B4   B6   B10  B11  C1C  HB5 
CONECT      N2'    3 C2  1H2' 2H2' 
CONECT      N4'    3 C4  1H4' 2H4' 
CONECT      C6'    4 C6  1H6' 2H6' 3H6' 
CONECT      C5'    4 C5   C1C 1H5' 2H5' 
CONECT      C1C    6 B4   B6   B3   B5   C5'  C2C 
CONECT      C2C    6 B6   B8   B7   B3   C1C  H2C 
CONECT      B11    6 B6   B10  B7   B5  HB11  B12 
CONECT      B12    6 B9   B10  B8   B7   B11 HB12 
CONECT     1H2'    1 N2' 
CONECT     2H2'    1 N2' 
CONECT     1H4'    1 N4' 
CONECT     2H4'    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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    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 N4 B10

RESIDUE   34C     28
CONECT     CL1     1 C1  
CONECT      C1     3CL1   C2   C6  
CONECT      C2     3 C1   C3  1HC2 
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   C5  1HC4 
CONECT      C5     3 C4   C6  1HC5 
CONECT      C6     3 C1   C5   O1  
CONECT      C7     4 C3   C8  1HC7 2HC7 
CONECT      C8     3 C7   O2   O3  
CONECT      C9     4 C10  O1  1HC9 2HC9 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      O1     2 C6   C9  
CONECT      O2     1 C8  
CONECT      O3     2 C8   HXT 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     1HC2    1 C2  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
xxCONECT      HXT    1 O3  
END
HET    34C             28
HETNAM     34C (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID
FORMUL      34C    C11 H13 O3 CL1

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      H5     1 O5  
xxCONECT      HA     1 O2  
END
HET    34D             17
HETNAM     34D 3,5-DIHYDROXYBENZOATE
FORMUL      34D    C7 H6 O4

RESIDUE   34P     64
CONECT      C1     3 C2   H1   S5  
CONECT      C2     3 C1   N3   C6  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C7   S5  
CONECT      S5     2 C1   C4  
CONECT      C6     3 C2   N28  N29 
CONECT      C7     4 C4   N8  1H7  2H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   C11  O10 
CONECT      O10    1 C9  
CONECT      C11    4 C9   C12  N15  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N15 1H14 2H14 
CONECT      N15    3 C11  C14  C16 
CONECT      C16    3 N15  C18  O17 
CONECT      O17    1 C16 
CONECT      C18    4 C16  N19  H18  C21 
CONECT      N19    3 C18  C20 HN19 
CONECT      C20    4 N19  C30 1H20 2H20 
CONECT      C21    4 C18 1H21 2H21  C22 
CONECT      C22    4 C21  H22  C27  C23 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C22  C26 1H27 2H27 
CONECT      N28    2 C6  HN28 
CONECT      N29    3 C6  1H29 2H29 
CONECT      C30    3 C20  O32  O31 
CONECT      O31    1 C30 
CONECT      O32    2 C30 HO32 
xxCONECT     HO32    1 O32 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     HN19    1 N19 
CONECT      H18    1 C18 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT      HN8    1 N8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H1     1 C1  
CONECT     HN28    1 N28 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
END
HET    34P             64
HETNAM     34P N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-
HETNAM   2 34P AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-
HETNAM   3 34P PROLINAMIDE
FORMUL      34P    C21 H32 N6 O4 S1

RESIDUE   354     57
CONECT      N2     3 C2  1HN2 2HN2 
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
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     1HN2    1 N2  
CONECT     2HN2    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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE1    1 OE1 
xxCONECT      HO     1 O   
CONECT      HO4    1 O4  
END
HET    354             57
HETNAM     354 N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)
HETNAM   2 354 (DIHYDROXY)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)
HETNAM   3 354 METHYL]-L-GLUTAMIC ACID
FORMUL      354    C20 H23 N5 O8 S1

RESIDUE   357     52
CONECT      C2     3 N1   O8   C3  
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 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C1*    3 C7*  C6*  C2* 
CONECT      C7*    4 C4   C1* 1H7* 2H7* 
CONECT      C6     3 C5   C7   N1  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      N1     3 C2   C6   HN1 
CONECT      N1"    3 C3   C6"  C2" 
CONECT      C6"    4 N1" 1H6" 2H6" 3H6" 
CONECT      C2"    4 N1"  C3" 1H2" 2H2" 
CONECT      C3"    4 C2"  O4" 1H3" 2H3" 
CONECT      O4"    2 C3"  C5" 
CONECT      C5"    4 O4" 1H5" 2H5" 3H5" 
CONECT      C6*    3 C1*  C5*  H6* 
CONECT      C5*    3 C6*  C4*  H5* 
CONECT      C4*    3 C5*  C3*  H4* 
CONECT      C3*    3 C4*  C8*  C2* 
CONECT      C8*    4 C3* 1H8* 2H8* 3H8* 
CONECT      C2*    3 C1*  C3*  H2* 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HN1    1 N1  
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT      H6*    1 C6* 
CONECT      H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     3H8*    1 C8* 
CONECT      H2*    1 C2* 
CONECT     1H6"    1 C6" 
CONECT     2H6"    1 C6" 
CONECT     3H6"    1 C6" 
CONECT     1H2"    1 C2" 
CONECT     2H2"    1 C2" 
CONECT     1H3"    1 C3" 
CONECT     2H3"    1 C3" 
CONECT     1H5"    1 C5" 
CONECT     2H5"    1 C5" 
CONECT     3H5"    1 C5" 
END
HET    357             52
HETNAM     357 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-
HETNAM   2 357 METHYLBENZYL)PYRIDIN-2(1H)-ONE
FORMUL      357    C20 H28 N2 O2

RESIDUE   358     55
CONECT     CL1     1 C1  
CONECT      C1     3CL1   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  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
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 1H23 2H23 
CONECT      C24    4 C23  N2  1H24 2H24 
CONECT      N2     3 C24  C25  HN2 
CONECT      C25    4 N2   C26 1H25 2H25 
CONECT      C26    4 C22  C25 1H26 2H26 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     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     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HN2    1 N2  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
END
HET    358             55
HETNAM     358 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-
HETNAM   2 358 PIPERIDIN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE
FORMUL      358    C26 H22 N2 O1 CL2 F2

RESIDUE   35G     35
CONECT      P      4 O1P  O2P  O3*  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    35G             35
HETNAM     35G GUANOSINE-3',5'-MONOPHOSPHATE
FORMUL      35G    C10 H12 N5 O7 P1

RESIDUE   364     49
CONECT      CAM    3 CAV  CAI  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  CAO  CAS 
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 1HAU 2HAU 
CONECT      CBA    4 CAU  PBB  OAC  PBC 
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  OAB  OAF  OAG 
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     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     HOAE    1 OAE 
CONECT     HOAA    1 OAA 
CONECT     HOAF    1 OAF 
CONECT     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)-
HETSYN   2 364 PYRIDINIUM
HETNAM     364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)
HETNAM   2 364 PYRIDINIUM
FORMUL      364    C19 H20 N1 O7 P2 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  C17  C14 
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 1H19 2H19 
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  O42  O43  O38 
CONECT      O38    2 S36  C44 
CONECT      O42    1 S36 
CONECT      O43    1 S36 
CONECT      C44    4 O38  C45 1H44 2H44 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 C45  O47 1H46 2H46 
CONECT      O47    2 C46  H47 
CONECT      H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H05    1 C05 
CONECT      H04    1 C04 
CONECT      H03    1 C03 
CONECT      H20    1 N20 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT      H47    1 O47 
CONECT      H10    1 C10 
END
HET    367             51
HETNAM     367 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-
HETNAM   2 367 NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE
FORMUL      367    C21 H21 N3 O5 S1

RESIDUE   368     49
CONECT      C01    3 C06  C02  B07 
CONECT      C02    3 C01  C03  H02 
CONECT      C03    3 C02  C04  H03 
CONECT      C04    3 C03  C12  C05 
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 1H09 2H09 
CONECT      C10    4 C09  O11  C27  H10 
CONECT      O11    2 B07  C10 
CONECT      C12    4 C04  C13  O18  H12 
CONECT      C13    4 C12  NP4 1H13 2H13 
CONECT      NP4    3 C13  C15  HP4 
CONECT      C15    3 NP4  NP6  NP7 
CONECT      NP6    3 C15 1HP6 2HP6 
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 1H27 2H27 
CONECT      O28    2 C27  H28 
CONECT     1HP6    1 NP6 
CONECT     2HP6    1 NP6 
CONECT      HP7    1 NP7 
CONECT      HP4    1 NP4 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H12    1 C12 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H05    1 C05 
CONECT      H06    1 C06 
CONECT      H02    1 C02 
CONECT      H03    1 C03 
CONECT     1H09    1 C09 
CONECT     2H09    1 C09 
CONECT      H10    1 C10 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 O28 
END
HET    368             49
HETNAM     368 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-
HETNAM   2 368 (HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL
HETNAM   3 368 NICOTINATE
FORMUL      368    C18 H21 N4 O5 B1

RESIDUE   371     45
CONECT      O1     2 C1   C8  
CONECT      C1     3 O1   C10  C2  
CONECT      C2     3 C1   O3   C3  
CONECT      C3     3 C2   C9   O2  
CONECT      C4     3 C9   C5   H4  
CONECT      C5     3 C4   C6   C16 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   N1   C8  
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  O5   C14 
CONECT      C14    3 C13  O4   C15 
CONECT      C15    3 C10  C14  H15 
CONECT      C16    4 C5  1H16 2H16 3H16 
CONECT      O3     2 C2   HO3 
CONECT      O4     2 C14  HO4 
CONECT      O5     2 C13  HO5 
CONECT      C17    4 C19  C18 1H17 2H17 
CONECT      C18    4 C17  N1  1H18 2H18 
CONECT      N1     3 C7   C18  S1  
CONECT      S1     4 N1   C19  O7   O6  
CONECT      C19    4 C17  S1  1H19 2H19 
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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
END
HET    371             45
HETNAM     371 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-
HETNAM   2 371 2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE
FORMUL      371    C19 H17 N1 O7 S1

RESIDUE   373     55
CONECT      C1     3 C6   C14  C2  
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  O1   C13 
CONECT      C13    3 C12  C16  C14 
CONECT      C14    3 C1   C13  H14 
CONECT      C16    3 C13  N17  C20 
CONECT      N17    3 C16  C18 HN17 
CONECT      C18    3 N17  C24  C19 
CONECT      C19    3 C18  C27  C20 
CONECT      C20    3 C16  C19  H20 
CONECT      C24    3 C18  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C31  C27 
CONECT      C27    3 C19  C26  H27 
CONECT      C31    4 C26  N32 1H31 2H31 
CONECT      N32    3 C31  C35  C39 
CONECT      C35    4 N32  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C48  C38  H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 N32  C38 1H39 2H39 
CONECT      C48    4 C37  N50 1H48 2H48 
CONECT      N50    3 C48 1H50 2H50 
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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H50    1 N50 
CONECT     2H50    1 N50 
END
HET    373             55
HETNAM     373 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-
HETNAM   2 373 2-YL)QUINOLIN-2(1H)-ONE
FORMUL      373    C24 H26 N4 O1

RESIDUE   37A     49
CONECT      O6     1 C9  
CONECT      C9     3 O6   C6   N3  
CONECT      C6     4 C9   C5   O2   H6  
CONECT      O2     2 C6   C1  
CONECT      C5     4 C6   C7   O3   H5  
CONECT      C7     4 C5   N1  1H7  2H7  
CONECT      N1     3 C7   C3   C21 
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  1H3  2H3  
CONECT      O3     2 C5   C1  
CONECT      C1     4 O2   C3   O3   H1  
CONECT      N3     3 C9   C12  HN3 
CONECT      C12    4 N3   C13 1H12 2H12 
CONECT      C13    3 C12  C14  C15 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN2    1 N2  
CONECT      HO4    1 O4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H1     1 C1  
CONECT      HN3    1 N3  
CONECT     1H12    1 C12 
CONECT     2H12    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-
HETSYN   2 37A DICARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3-
HETSYN   3 37A HYDROXYAMIDE
HETNAM     37A (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,
HETNAM   2 37A 8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE
FORMUL      37A    C20 H21 N3 O5

RESIDUE   37T     21
CONECT      O6     1 C6  
CONECT      C6     3 O6   N1   C5  
CONECT      N1     3 C6   C2   HN1 
CONECT      C5     3 C6   C4   N7  
CONECT      N7     3 C5   C8   C13 
CONECT      C13    4 N7  1H13 2H13 3H13 
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  1H12 2H12 3H12 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      HN1    1 N1  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H8     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    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   380     56
CONECT      C1     3 N1   N2   C2  
CONECT      N1     3 C1  1H1N 2H1N 
CONECT      N2     1 C1  
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 1H25 2H25 
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  1H24 2H24 3H24 
CONECT      C20    3 C19  O3   C18 
CONECT      O3     2 C20  C32 
CONECT      C32    4 O3  1H32 2H32 3H32 
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     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT      H4     1 C4  
CONECT      HA     1 N3  
CONECT      H6     1 C6  
CONECT      H11    1 C11 
CONECT      H24    1 N24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT      H31    1 C31 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H18    1 C18 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
END
HET    380             56
HETNAM     380 (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-
HETNAM   2 380 2-(3,4-DIMETHOXYPHENYL)ACETAMIDE
FORMUL      380    C24 H25 N4 O3

RESIDUE   382     55
CONECT      C1     4 C6   C2  1H1  2H1  
CONECT      C2     4 C1   N3  1H2  2H2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     4 N3   C15  C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C15    4 C4   F17  F18  C19 
CONECT      F17    1 C15 
CONECT      F18    1 C15 
CONECT      C19    4 C15  N20 1H19 2H19 
CONECT      N20    3 C19  C23  H20 
CONECT      C23    3 N20  N28  C24 
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 1H34 2H34 
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  C52  N49 
CONECT      N49    2 N48  C50 
CONECT      C50    3 N49  N51  H50 
CONECT      N51    2 C50  C52 
CONECT      C52    3 N48  N51  H52 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 N20 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H52    1 C52 
CONECT      H50    1 C50 
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN3    1 N3  
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-
HETSYN   3 382 4-AMINE
HETNAM     382 (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-
HETNAM   2 382 DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN
HETNAM   3 382 -4-AMINE
FORMUL      382    C22 H23 N7 O1 F2

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 1H14 2H14 
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 1H16 2H16 
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 1H30 2H30 
CONECT      O31    2 C4   C30 
CONECT      O32    2 C3   H32 
CONECT      O64    2 C1   H64 
CONECT      O13    2 C12  H13 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H28    1 O28 
CONECT      H29    1 O29 
CONECT      H32    1 O32 
CONECT      H64    1 O64 
CONECT      H20    1 C20 
xxCONECT      H23    1 O23 
CONECT      H19    1 N19 
CONECT      H15    1 C15 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 O13 
END
HET    383             52
HETSYN     383 SB-219383
HETNAM     383 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,
HETNAM   2 383 8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)-
HETNAM   3 383 ACETIC ACID
FORMUL      383    C17 H23 N3 O9

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  1H4  2H4  
CONECT      O5     2 C2   C7  
CONECT      O6     2 C2   C9  
CONECT      C7     4 C3   O5  1H7  2H7  
CONECT      O8     2 C3   C10 
CONECT      C9     4 C4   O6  1H9  2H9  
CONECT      C10    3 O8   O12  N11 
CONECT      N11    3 C10  C13 HN11 
CONECT      O12    1 C10 
CONECT      C13    4 N11  C15  C14  H13 
CONECT      C14    4 C13  C16 1H14 2H14 
CONECT      C15    4 C13  O18  C17  H15 
CONECT      C16    3 C14  C20  C19 
CONECT      C17    4 C15  N21 1H17 2H17 
CONECT      O18    2 C15 HO18 
CONECT      C19    3 C16  C22  H19 
CONECT      C20    3 C16  C23  H20 
CONECT      N21    3 C17  C25  S24 
CONECT      C22    3 C19  C26  H22 
CONECT      C23    3 C20  C26  H23 
CONECT      S24    4 N21  O29  O28  C27 
CONECT      C25    4 N21  C30 1H25 2H25 
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 1H34 2H34 3H34 
CONECT      C35    4 C30 1H35 2H35 3H35 
CONECT      C36    4 O31  C39 1H36 2H36 
CONECT      C37    3 C32  O41  C40 
CONECT      C38    3 C33  C40  H38 
CONECT      C39    3 C36  C43  N42 
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 1H45 2H45 
CONECT      C46    3 N42  S47  C48 
CONECT      S47    2 C43  C46 
CONECT      C48    4 C46 1H48 2H48 3H48 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     HN11    1 N11 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     HO18    1 O18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H38    1 C38 
CONECT      H43    1 C43 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
END
HET    385             89
HETNAM     385 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-
HETNAM   2 385 3-[(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-
HETNAM   3 385 HYDROXY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]
HETNAM   4 385 BENZYL}PROPYL]CARBAMATE
FORMUL      385    C33 H41 N3 O10 S2

RESIDUE   388     36
CONECT      C1     4 C2   N10 1H1  2H1  
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   C6   F9  
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  C14 CL1  
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 1H21 2H21 
CONECT      C22    3 C21  O24  O23 
CONECT      O24    1 C22 
CONECT      O23    2 C22 HO23 
CONECT     1H1     1 C1  
CONECT     2H1     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     1H21    1 C21 
CONECT     2H21    1 C21 
xxCONECT     HO23    1 O23 
END
HET    388             36
HETSYN     388 IDD388
HETNAM     388 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-
HETNAM   2 388 CHLOROPHENOXY)ACETIC ACID
FORMUL      388    C16 H12 N1 O4 F1 CL1 BR1

RESIDUE   391     45
CONECT      C36    3 C31  C35  H36 
CONECT      C35    3 C36  O39  C34 
CONECT      O39    2 C35  C38 
CONECT      C38    4 O39  O37 1H38 2H38 
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  C24  N22 
CONECT      N22    2 C23  C21 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C27  N26 
CONECT      C27    4 C25 1H27 2H27 3H27 
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     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    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)
HETNAM   2 391 PHENOXY]-6-METHYLPYRIMIDINE
FORMUL      391    C21 H16 N4 O4

RESIDUE   393     38
CONECT      C1     3 N2   C25  C5  
CONECT      N2     3 C1   O3   O4  
CONECT      O3     1 N2  
CONECT      O4     1 N2  
CONECT      C5     3 C1   C6   H5  
CONECT      C6     3 C5   C23  C7  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   O22  C10 
CONECT      C10    3 C9   C11  C16 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C15 CL1  
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 1H18 2H18 
CONECT      C19    3 C18  O21  O20 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
xxCONECT     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)
HETNAM   2 393 ACETIC ACID
FORMUL      393    C16 H13 N2 O6 CL1

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 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  C18  C19 
CONECT      C17    3 C8   C12  C16 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      C21    4 C13 1H21 2H21 3H21 
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 2HO2 
CONECT      O23    1 C23 
CONECT      O71    1 C7  
CONECT      O72    2 C7  7HO2 
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      HN6    1 N6  
CONECT     2HO2    1 O22 
CONECT     7HO2    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,
HETNAM   2 394 8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      394    C23 H26 N1 O4 F1

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 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  C18  C19 
CONECT      C17    3 C8   C12  C16 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      C21    4 C13 1H21 2H21 3H21 
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 2HO2 
CONECT      O23    1 C23 
CONECT      O71    1 C7  
CONECT      O72    2 C7  7HO2 
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      HN6    1 N6  
CONECT     2HO2    1 O22 
CONECT     7HO2    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,
HETNAM   2 395 8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      395    C23 H26 N1 O4 F1

RESIDUE   397     27
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   O10 
CONECT      C4     3 C3   C12  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   O23 
CONECT      O10    2 C3   C11 
CONECT      C11    3 O10  C13  C12 
CONECT      C12    3 C4   C11  H12 
CONECT      C13    3 C11  C18  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  O24  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C13  C17  H18 
CONECT      O23    2 C6   H23 
CONECT      O24    2 C16  H24 
CONECT      H24    1 O24 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H5     1 C5  
CONECT      H23    1 O23 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
END
HET    397             27
HETNAM     397 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL
FORMUL      397    C14 H10 O3

RESIDUE   39A     22
CONECT      N6     31HN6 2HN6  C6  
CONECT      C6     3 N6   N1   C5  
CONECT      C5     3 C6   C4   N7  
CONECT      N7     2 C5   C8  
CONECT      C4     3 C5   N3   N9  
CONECT      N9     3 C4   C8   C9M 
CONECT      C8     3 N7   N9   H8  
CONECT      C9M    4 N9  1H9M 2H9M 3H9M 
CONECT      N3     3 C4   C2   C3M 
CONECT      C3M    4 N3  1H3M 2H3M 3H3M 
CONECT      C2     3 N3   N1   H2  
CONECT      N1     2 C6   C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1H9M    1 C9M 
CONECT     2H9M    1 C9M 
CONECT     3H9M    1 C9M 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
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  1H2' 2H2' 
CONECT      N4'    3 C4  1H4' 2H4' 
CONECT      C6'    4 C6  1H6' 2H6' 3H6' 
CONECT      C5'    4 C5   C1C 1H5' 2H5' 
CONECT      C1C    5 C5'  C2C  B4   B5   B6  
CONECT      C2C    5 C1C  B6   B7   B8   H2C 
CONECT      B4     4 C1C  B5   B10  HB4 
CONECT      B5     6 C1C  B4   B6   B10  B11  HB5 
CONECT      B6     6 C1C  C2C  B5   B7   B11  HB6 
CONECT      B7     6 C2C  B6   B8   B11  B12  HB7 
CONECT      B8     5 C2C  B7   B12  HB9  HB8 
CONECT      B9     4 B10  B12  HB9 HB9A 
CONECT      B10    6 B4   B5   B9   B11  B12 HB10 
CONECT      B11    6 B5   B6   B7   B10  B12 HB11 
CONECT      B12    6 B7   B8   B9   B10  B11 HB12 
CONECT     1H2'    1 N2' 
CONECT     2H2'    1 N2' 
CONECT     1H4'    1 N4' 
CONECT     2H4'    1 N4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    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)
HETNAM   2 39B METHYL)-6-METHYLPYRIMIDINE
FORMUL      39B    C8 H20 N4 B9

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  1H2' 2HA  
CONECT      N4'    3 C4  1HA  2HB  
CONECT      C6'    4 C6  1HC  2HD  3HE  
CONECT      C5'    4 C5   C1C 1HB  2HC  
CONECT      C1C    5 C5'  C2C  B4   B5   B6  
CONECT      C2C    5 C1C  B6   B7   B8   H2C 
CONECT      B4     4 C1C  B5   B10  HB4 
CONECT      B5     6 C1C  B4   B6   B10  B11  HB5 
CONECT      B6     6 C1C  C2C  B5   B7   B11  HB6 
CONECT      B7     6 C2C  B6   B8   B11  B12  HB7 
CONECT      B8     5 C2C  B7   B12  HB9  HB8 
CONECT      B9     4 B10  B12  HB9 HB9A 
CONECT      B10    6 B4   B5   B9   B11  B12 HB10 
CONECT      B11    6 B5   B6   B7   B10  B12 HB11 
CONECT      B12    6 B7   B8   B9   B10  B11 HB12 
CONECT     1H2'    1 N2' 
CONECT     2HA     1 N2' 
CONECT     1HA     1 N4' 
CONECT     2HB     1 N4' 
CONECT     1HB     1 C5' 
CONECT     2HC     1 C5' 
CONECT     1HC     1 C6' 
CONECT     2HD     1 C6' 
CONECT     3HE     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)
HETNAM   2 39E METHYL)-6-METHYLPYRIMIDINE
FORMUL      39E    C8 H20 N4 B9

RESIDUE   39Z     30
CONECT      C3     3 N1   C5   O4  
CONECT      C5     3 C3   C7   C19 
CONECT      C6     3 C11  N1   C7  
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 1H20 2H20 3H20 
CONECT      C21    3 C19  N22  C26 
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     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    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-
HETNAM   2 39Z ONE
FORMUL      39Z    C14 H12 N2 O2

RESIDUE   3A3     38
CONECT      O24    2 H24  C11 
CONECT      C11    3 O24  O14  C19 
CONECT      O14    1 C11 
CONECT      C19    4 C11  O17 1H19 2H19 
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 1H20 2H20 
CONECT      C12    3 C20  O25  O13 
CONECT      O25    2 C12  H25 
CONECT      O13    1 C12 
CONECT      H24    1 O24 
CONECT     1H19    1 C19 
CONECT     2H19    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     1H20    1 C20 
CONECT     2H20    1 C20 
xxCONECT      H25    1 O25 
END
HET    3A3             38
HETNAM     3A3 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}
HETNAM   2 3A3 DIACETIC ACID
FORMUL      3A3    C17 H13 N1 O7

RESIDUE   3AA     75
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     2AP    HA1 
CONECT     AO2     1AP   
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* 1H5* 2H5* 
CONECT     AC4*    4AC5* AO4* AC3* 4H*  
CONECT     AO4*    2AC4* AC1* 
CONECT     AC1*    4AO4* AN9  AC2* 1H*  
CONECT     AN9     3AC1* AC4  AC8  
CONECT     AC4     3AN9  AN3  AC5  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3  AN1   H2  
CONECT     AN1     2AC2  AC6  
CONECT     AC6     3AN1  AN6  AC5  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN9  AN7   H8  
CONECT     AC2*    4AC1* AO2* AC3* 2H*  
CONECT     AO2*    2AC2* AP2* 
CONECT     AP2*    4AO2* AOP1 AOP2 AOP3 
CONECT     AOP1    1AP2* 
CONECT     AOP2    2AP2* H0P2 
CONECT     AOP3    2AP2* H0P3 
CONECT     AC3*    4AC4* AC2* AO3* 3H*  
CONECT     AO3*    2AC3* HA3* 
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     2NP    HN1 
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* H15* H25* 
CONECT     NC4*    4NC5* NO4* NC3* HC4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2*  H3* 
CONECT     NO3*    2NC3* HO3* 
CONECT     NC2*    4NC3* NO2* NC1*  H2* 
CONECT     NO2*    2NC2* HO2* 
CONECT     NC1*    4NO4* NC2* NN1   H1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3   HC2 
CONECT     NC4     3NC5  NC3   HC4 
CONECT     NC5     3NC4  NC6   HC5 
CONECT     NC6     3NN1  NC5   HC6 
CONECT     NC3     3NC2  NC4  NN7  
CONECT     NN7     3NC3  1HN7 2HN7 
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H2     1AC2  
CONECT      H8     1AC8  
CONECT     1H*     1AC1* 
CONECT     2H*     1AC2* 
CONECT     3H*     1AC3* 
CONECT     4H*     1AC4* 
CONECT     HA3*    1AO3* 
CONECT     H0P3    1AOP3 
CONECT     H0P2    1AOP2 
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
xxCONECT      HA1    1AO1  
CONECT      HN1    1NO2  
CONECT     H15*    1NC5* 
CONECT     H25*    1NC5* 
CONECT     HC4*    1NC4* 
CONECT      H3*    1NC3* 
CONECT      H2*    1NC2* 
CONECT      H1*    1NC1* 
CONECT     HO2*    1NO2* 
CONECT     HO3*    1NO3* 
CONECT      HC2    1NC2  
CONECT      HC4    1NC4  
CONECT      HC5    1NC5  
CONECT      HC6    1NC6  
CONECT     1HN7    1NN7  
CONECT     2HN7    1NN7  
END
HET    3AA             75
HETSYN     3AA ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN
HETSYN   2 3AA PHOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-
HETSYN   3 3AA RIBOFURANOSYLPYRIDINIUM INNER SALT
HETNAM     3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      3AA    C20 H29 N7 O16 P3

RESIDUE   3AC     37
CONECT      O11    2 C11  C21 
CONECT      C11    3 O11  C12  C16 
CONECT      C12    3 C11  C13  I12 
CONECT      I12    1 C12 
CONECT      C13    3 C12  N14  O13 
CONECT      O13    1 C13 
CONECT      N14    3 C13  C15  H14 
CONECT      C15    3 N14  C16  C51 
CONECT      C51    4 C15 1H51 2H51 3H51 
CONECT      C16    3 C11  C15  C61 
CONECT      C61    4 C16  C62 1H61 2H61 
CONECT      C62    4 C61 1H62 2H62 3H62 
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  C27  C26 
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     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT      H14    1 N14 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H26    1 C26 
END
HET    3AC             37
HETNAM     3AC (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-
HETNAM   2 3AC DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE
FORMUL      3AC    C17 H15 N2 O2 I1

RESIDUE   3AD     31
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
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  1HN6 2HN6 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    3AD             31
HETNAM     3AD 3'-DEOXYADENOSINE
FORMUL      3AD    C10 H13 N5 O3

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   N6  1H4   C5  
CONECT      C5     4 C4  3H4  2H4   H44 
CONECT      N6     3 C4   C7   H45 
CONECT      C7     4 N6   N8   C9   H7  
CONECT      N8     3 C7   H47  H46 
CONECT      C9     3 C7   C10  C12 
CONECT      C12    3 C9   C13  H50 
CONECT      C13    3 C12  C14 1H5  
CONECT      C10    3 C9   H48  C11 
CONECT      C11    3 C10  H49  C14 
CONECT      C14    3 C13  C11  C15 
CONECT      C15    3 C14  C16  O18 
CONECT      O18    2 C15  C19 
CONECT      C16    3 C15 2H5   C17 
CONECT      C17    3 C16 3H5   C19 
CONECT      C19    3 O18  C17  C20 
CONECT      C20    3 C19  C23  C21 
CONECT      C23    3 C20  H56  C24 
CONECT      C24    3 C23  H57  C25 
CONECT      C21    3 C20  C22  H54 
CONECT      C22    3 C21  C25  H55 
CONECT      C25    3 C24  C22  C26 
CONECT      C26    4 C25  N28  N27  H26 
CONECT      N27    3 C26  H59  H58 
CONECT      N28    3 C26  H60  C29 
CONECT      C29    4 N28 1H6   C30  C31 
CONECT      C30    4 C29 3H6  2H6   H64 
CONECT      C31    4 C29  H66  H65  C32 
CONECT      C32    4 C31  H68  H67  C33 
CONECT      C33    4 C32 1H7   H69  H70 
CONECT      H47    1 N8  
CONECT      H46    1 N8  
CONECT      H45    1 N6  
CONECT     1H4     1 C4  
CONECT     3H4     1 C5  
CONECT     2H4     1 C5  
CONECT      H44    1 C5  
CONECT      H40    1 C3  
CONECT      H39    1 C3  
CONECT      H37    1 C2  
CONECT      H38    1 C2  
CONECT      H34    1 C1  
CONECT      H35    1 C1  
CONECT      H36    1 C1  
CONECT      H48    1 C10 
CONECT      H49    1 C11 
CONECT     1H5     1 C13 
CONECT      H50    1 C12 
CONECT     2H5     1 C16 
CONECT     3H5     1 C17 
CONECT      H56    1 C23 
CONECT      H57    1 C24 
CONECT      H55    1 C22 
CONECT      H54    1 C21 
CONECT      H60    1 N28 
CONECT     1H6     1 C29 
CONECT     3H6     1 C30 
CONECT     2H6     1 C30 
CONECT      H64    1 C30 
CONECT      H66    1 C31 
CONECT      H65    1 C31 
CONECT      H68    1 C32 
CONECT      H67    1 C32 
CONECT     1H7     1 C33 
CONECT      H69    1 C33 
CONECT      H70    1 C33 
CONECT      H59    1 N27 
CONECT      H58    1 N27 
CONECT      H7     1 C7  
CONECT      H26    1 C26 
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  1HC1 2HC1 3HC1 
CONECT      C2     3 C1   C3   C4  
CONECT      C3     4 C2  1HC3 2HC3 3HC3 
CONECT      C4     3 C2   C5   HC4 
CONECT      O1     1 P1  
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C5   N1  1HC6 2HC6 
CONECT      N1     3 C6   C7   C9  
CONECT      C7     4 N1   C8  1HC7 2HC7 
CONECT      C8     4 C7   O2  1HC8 2HC8 
CONECT      C9     4 N1  1HC9 2HC9 3HC9 
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     3HC3    1 C3  
CONECT      HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    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-
HETNAM   2 3AG DIPHOSPHATE
FORMUL      3AG    C9 H18 N1 O7 P2 3-

RESIDUE   3AH     28
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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  1HN3 2HN3 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HN1    1 N1  
CONECT     1HN3    1 N3A 
CONECT     2HN3    1 N3A 
END
HET    3AH             28
HETNAM     3AH [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE
FORMUL      3AH    C8 H11 N7 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  1HN1 2HN1 
CONECT      O2     1 C2  
CONECT      H4     1 C4  
CONECT      HN7    1 N7  
CONECT      HN9    1 N9  
CONECT      HN3    1 N3  
CONECT     1HN1    1 N1  
CONECT     2HN1    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   3AN     43
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    2 PA  1HOA 
CONECT      O2A    1 PA  
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* 4HC* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  N3*  C2* 3HC* 
CONECT      N3*    3 C3* 1H3* 2H3* 
CONECT      C2*    4 C3*  O2*  C1* 2HC* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9  1HC* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   N7  8HC  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   C4  
CONECT      C6     3 C5   N6   N1  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3  2HC  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     4HC*    1 C4* 
CONECT     3HC*    1 C3* 
CONECT     1HC*    1 C1* 
CONECT     1H3*    1 N3* 
CONECT     2H3*    1 N3* 
CONECT     2HC*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT     8HC     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     2HC     1 C2  
xxCONECT     1HOA    1 O1A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
END
HET    3AN             43
HETNAM     3AN 3'-DEOXY 3'-AMINO ADENOSINE-5'-DIPHOSPHATE
FORMUL      3AN    C10 H16 N6 O9 P2

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  1HN3 2HN3 
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    3AP             14
HETNAM     3AP 3-AMINOPYRIDINE
FORMUL      3AP    C5 H7 N2 1+

RESIDUE   3AR     36
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1  C1  
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      C1     4 NH1 1H1  2H1   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT     1HH1    1 NH1 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
xxCONECT      HXT    1 OXT 
END
HET    3AR             36
HETNAM     3AR N-OMEGA-PROPYL-L-ARGININE
FORMUL      3AR    C9 H21 N4 O2 1+

RESIDUE   3AT     46
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      C2*    4 C3*  O2*  C1* 1H2* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2*    1 O2* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    3AT             46
HETSYN     3AT CORDYCEPIN TRIPHOSPHATE
HETNAM     3AT 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE
FORMUL      3AT    C10 H16 N5 O12 P3

RESIDUE   3AY     16
CONECT      NAA    3 C6  1HAA 2HAA 
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  1HAH 2HAH 
CONECT      N3     2 C2   C4  
CONECT      C4     3 C5   N3   NAI 
CONECT      NAI    3 C4  1HAI 2HAI 
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT      H5     1 C5  
CONECT     1HAH    1 NAH 
CONECT     2HAH    1 NAH 
CONECT     1HAI    1 NAI 
CONECT     2HAI    1 NAI 
END
HET    3AY             16
HETNAM     3AY PYRIMIDINE-2,4,6-TRIAMINE
FORMUL      3AY    C4 H7 N5

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  1H6C 2H6C 
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   1HAC 2HAC 
CONECT      N      3 CA  1HN  2HN  
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      H8A    1 C8A 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      HB     1 CB  
CONECT      H9     1 C9  
CONECT     1HAC    1 CA  
CONECT     2HAC    1 CA  
CONECT      H16    1 O16 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
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   3BB     13
CONECT     BR1     1 C2  
CONECT      C1     3 C2  1H1  2H1  
CONECT      C2     3BR1   C1   C3  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   O5  1H4  2H4  
CONECT      O5     2 C4   HO5 
CONECT      HO5    1 O5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    3BB             13
HETSYN     3BB 3-BROMO-3-BUTEN-1-OL
HETNAM     3BB 3-BROMOBUT-3-EN-1-OL
FORMUL      3BB    C4 H7 O1 BR1

RESIDUE   3BC     52
CONECT      C1     3 N8   O2   O3  
CONECT      O2     1 C1  
CONECT      O3     2 C1   C4  
CONECT      C4     4 O3   C5   C6   C7  
CONECT      C5     1 C4  
CONECT      C6     1 C4  
CONECT      C7     1 C4  
CONECT      N8     2 C1   C9  
CONECT      C9     3 N8   C14  C10 
CONECT      C10    4 C9   C11  C12  C13 
CONECT      C11    1 C10 
CONECT      C12    1 C10 
CONECT      C13    1 C10 
CONECT      C14    3 C9   N16  O15 
CONECT      O15    1 C14 
CONECT      N16    3 C14  C17  C18 
CONECT      C17    2 N16  C20 
CONECT      C18    3 N16  C24  C19 
CONECT      C19    3 C18  C20  C21 
CONECT      C20    3 C17  C19  C21 
CONECT      C21    4 C19  C20  C22  C23 
CONECT      C22    1 C21 
CONECT      C23    1 C21 
CONECT      C24    3 C18  N26  O25 
CONECT      O25    1 C24 
CONECT      N26    2 C24  C27 
CONECT      C27    3 N26  C33  C28 
CONECT      C28    2 C27  C29 
CONECT      C29    3 C28  C30  C31 
CONECT      C30    2 C29  C31 
CONECT      C31    2 C29  C30 
CONECT      O32    1 C33 
CONECT      C33    3 C27  O32  C39 
CONECT      O34    1 C39 
CONECT      N35    2 C36  C39 
CONECT      C36    2 N35  C37 
CONECT      C37    3 C36  N40  O38 
CONECT      O38    1 C37 
CONECT      C39    3 C33  O34  N35 
CONECT      N40    2 C37  C41 
CONECT      C41    3 N40  C48  C42 
CONECT      C42    3 C41  C44  C43 
CONECT      C43    2 C42  C45 
CONECT      C44    2 C42  C46 
CONECT      C45    2 C43  C47 
CONECT      C46    2 C44  C47 
CONECT      C47    2 C45  C46 
CONECT      C48    3 C41  N50  O49 
CONECT      O49    1 C48 
CONECT      N50    3 C48  C51  C52 
CONECT      C51    1 N50 
CONECT      C52    1 N50 
END
HET    3BC             52
HETSYN     3BC N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-
HETSYN   2 3BC ARGININE-N-PHENYLAMIDE
HETNAM     3BC TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-
HETNAM   2 3BC (CYCLOPROPYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-
HETNAM   3 3BC PHENYL-2,6,9,12-TETRAAZATRIDECAN-1-OYL]-6,6-DIMETHYL-
HETNAM   4 3BC 3-AZABICYCLO[3.1.0]HEX-3-YL}CARBONYL)-2,2-
HETNAM   5 3BC DIMETHYLPROPYL]CARBAMATE
FORMUL      3BC    C38 N6 O8

RESIDUE   3BN     71
CONECT      C1     4 C2  1H1  2H1   C3  
CONECT      C2     4 C1   N1   H2   C3  
CONECT      C3     4 C1   C2  1H3  2H3  
CONECT      N1     3 C2   C4   HN1 
CONECT      C4     4 N1   C5  1H4  2H4  
CONECT      C5     4 C4   O3   H5   C6  
CONECT      C6     4 C5   H6   N2   C8  
CONECT      N2     3 C6   HN2  C7  
CONECT      C7     3 N2   O2   C9  
CONECT      O2     1 C7  
CONECT      O3     2 C5   HO3 
CONECT      C8     4 C6  1H8  2H8   C29 
CONECT      C9     3 C7   C14  C10 
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  1H16 2H16 3H16 
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   O5   O6   C23 
CONECT      C23    4 S1  1H23 2H23 3H23 
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      HO3    1 O3  
CONECT      H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H6     1 C6  
CONECT      HN2    1 N2  
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
END
HET    3BN             71
HETNAM     3BN 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-
HETNAM   2 3BN HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
FORMUL      3BN    C29 H33 N3 O5 S1

RESIDUE   3BP     78
CONECT      C15    3 C5   O1   N17 
CONECT      O1     1 C15 
CONECT      N17    3 C15  C18  H17 
CONECT      C18    4 N17  C19  C28  H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C2  1H20 2H20 
CONECT      C28    3 C18  O30  N31 
CONECT      O30    1 C28 
CONECT      N31    3 C28  C32  H31 
CONECT      C32    4 N31  C25 1H32 2H32 
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  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      C1     4 C5   C7  1H1  2H1  
CONECT      N4     3 S1   C5   HN4 
CONECT      C5     4 C15  C1   N4   H5  
CONECT      S1     4 N4   C9   O4   O3  
CONECT      O4     1 S1  
CONECT      O3     1 S1  
CONECT      C9     4 S1   C8  1H9  2H9  
CONECT      C8     4 C9  1H8  2H8  3H8  
CONECT      N2     3 C26 1HN2 2HN2 
CONECT      C11    3 C6   C7   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 C29  C10  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     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H11    1 C11 
CONECT      H27    1 C27 
CONECT      H14    1 C14 
CONECT      H29    1 C29 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H17    1 N17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H31    1 N31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H1     1 C17 
CONECT      H16    1 C16 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    3BP             78
HETNAM     3BP 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-
HETNAM   2 3BP PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4-
HETNAM   3 3BP CARBAMIMIDOYL-BENZYLAMIDE)
FORMUL      3BP    C30 H36 N6 O5 S1

RESIDUE   3BR     11
CONECT     BR1     1 C1  
CONECT      C1     4BR1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    3BR             11
HETNAM     3BR 1-BROMOPROPANE
FORMUL      3BR    C3 H7 BR1

RESIDUE   3BT     36
CONECT      CA     4 CB   S   1HCA 2HCA 
CONECT      CB     4 CA   C1  1HCB 2HCB 
CONECT      N1     3 C   1HN1 2HN1 
CONECT      N2     2 C   1HN2 
CONECT      C      3 N1   N2   S   
CONECT      S      2 CA   C   
CONECT      C3     3 C2   C4   CD  
CONECT      C2     3 C3   C1  1H2  
CONECT      C1     3 CB   C2   C6  
CONECT      C6     3 C1   C5  1H6  
CONECT      C5     3 C6   C4  1H5  
CONECT      C4     3 C3   C5  1H4  
CONECT      CC     4 CD   S'  1HCC 2HCC 
CONECT      CD     4 C3   CC  1HCD 2HCD 
CONECT      N1'    3 C'  1H1' 2H1' 
CONECT      N2'    2 C'  'HN2 
CONECT      C'     3 N1'  N2'  S'  
CONECT      S'     2 CC   C'  
CONECT     'HN2    1 N2' 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1H2     1 C2  
CONECT     1H4     1 C4  
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    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   3C3     35
CONECT      N16    3 C8  1H16 2H16 
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 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
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  1H17 2H17 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT      H10    1 N10 
CONECT      H12    1 N12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H13    1 N13 
CONECT      H11    1 N11 
CONECT     1H17    1 N17 
CONECT     2H17    1 N17 
END
HET    3C3             35
HETNAM     3C3 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-
HETNAM   2 3C3 DIHYDRO-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  1HG  2HG  
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     1HG     1 CG  
CONECT     2HG     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 O3 CL1

RESIDUE   3CA     26
CONECT      O1     1 C9  
CONECT      C9     3 O1   O91  C8  
CONECT      O91    2 C9   H91 
CONECT      C8     3 C9   C7   C10 
CONECT      C10    3 C8   C11  O10 
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   C5  CL   
CONECT     CL      1 C4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1  CL1  
CONECT     CL1     1 C6  
CONECT      C1     3 C2   C6   H1  
CONECT      H91    1 O91 
CONECT      H7     1 C7  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 O10 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
END
HET    3CA             26
HETNAM     3CA 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC
HETNAM   2 3CA ACID
FORMUL      3CA    C13 H8 O3 CL2

RESIDUE   3CB     78
CONECT      C15    3 C5   O1   N17 
CONECT      O1     1 C15 
CONECT      N17    3 C15  C18  H17 
CONECT      C18    4 N17  C19  C28  H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C2  1H20 2H20 
CONECT      C28    3 C18  O30  N31 
CONECT      O30    1 C28 
CONECT      N31    3 C28  C32  H31 
CONECT      C32    4 N31  C25 1H32 2H32 
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  1HN5 2HN5 
CONECT      N3     2 C2   HN3 
CONECT      C1     4 C4   C3   C5   H1  
CONECT      C4     4 C1   C6  1H4  2H4  
CONECT      N4     3 C5   S1   HN4 
CONECT      C5     4 C15  C1   N4   H5  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      S1     4 N4   O4   O3   C9  
CONECT      O4     1 S1  
CONECT      O3     1 S1  
CONECT      C9     4 S1   C8  1H9  2H9  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C8     3 C9   C13  C7  
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 1HN2 2HN2 
CONECT      C14    3 C12  O2   O5  
CONECT      O2     2 C14  HO2 
CONECT      O5     1 C14 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H5     1 C5  
CONECT      HN4    1 N4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H13    1 C13 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H7     1 C7  
xxCONECT      HO2    1 O2  
CONECT      H17    1 N17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      HN3    1 N3  
CONECT      H31    1 N31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H2     1 C17 
CONECT      H16    1 C16 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    3CB             78
HETSYN     3CB 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-
HETSYN   2 3CB BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-
HETSYN   3 3CB BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID
HETNAM     3CB N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-
HETNAM   2 3CB [AMINO(IMINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE
FORMUL      3CB    C27 H37 N7 O6 S1

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      HC2    1 C2  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HO     1 OH  
END
HET    3CH             13
HETNAM     3CH 3-CHLOROPHENOL
FORMUL      3CH    C6 H5 O1 CL1

RESIDUE   3CL     12
CONECT      O1     2 C2   HO1 
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  CL5  1H4  2H4  
CONECT     CL5     1 C4  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    3CL             12
HETNAM     3CL 3-CHLOROPROPANOL
FORMUL      3CL    C3 H7 O1 CL1

RESIDUE   3CM     70
CONECT      C1     4 O5   H1   O1   C2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      C3     4 C2   H3   O3   C4  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      C5     4 C4   C6   H5   O5  
CONECT      C6     4 C5   O6  1H6  2H6  
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  H10  O10  O50 
CONECT      C20    4 C10  C30  H20  O20 
CONECT      C30    4 C20  C40  H30  O30 
CONECT      C40    4 O1   C30  H40  C50 
CONECT      C50    4 C40  O50  H50  C60 
CONECT      C60    4 C50 1H60 2H60  O60 
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 1H11 2H11  C21 
CONECT      C21    4 C11 1H21 2H21  C31 
CONECT      C31    4 C21 1H31 2H31  C12 
CONECT      C12    4 C31  H12  C22  C62 
CONECT      C22    4 C12  H6   C32  H22 
CONECT      C32    4 C22  H7   C42  H32 
CONECT      C42    4 C32 1H42 2H42  C52 
CONECT      C52    4 C42  H8   C62  H52 
CONECT      C62    4 C12  C52  H9   H62 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H12    1 C12 
CONECT      H6     1 C22 
CONECT      H7     1 C32 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H8     1 C52 
CONECT      H9     1 C62 
CONECT      H50    1 C50 
CONECT     1H60    1 C60 
CONECT     2H60    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 CYCLOHEXYL-PROPYL-BETA-D-MALTOSE
HETNAM     3CM 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-
HETNAM   2 3CM GLUCOPYRANOSIDE
FORMUL      3CM    C21 H38 O11

RESIDUE   3CN     12
CONECT      CA     31HA  2HA   CB  
CONECT      CB     4 CA   CC  1HB  2HB  
CONECT      CC     4 CB   ND  1HC  2HC  
CONECT      ND     3 CC  1HND 2HND 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HND    1 ND  
CONECT     2HND    1 ND  
END
HET    3CN             12
HETNAM     3CN 3-AMINOPROPYL
FORMUL      3CN    C3 H8 N1

RESIDUE   3CO      1
CONECT     CO      0
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  1H6  2H6  
CONECT      C1'    4 N9   C2'  O4'  H1' 
CONECT      C2'    4 C1'  O2'  C3'  H2' 
CONECT      O2'    2 C2' 2HO' 
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' 1H5' 2H5' 
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 1HB  2HB  
CONECT      CPA    4 CPB  CP7  CP9  CP8 
CONECT      CP7    4 CPA  OP3  CP6  HP7 
CONECT      CP9    4 CPA 1HP9 2HP9 3HP9 
CONECT      CP8    4 CPA 1HP8 2HP8 3HP8 
CONECT      OP3    2 CP7 3HOP 
CONECT      CP6    3 CP7  OP2  NP2 
CONECT      OP2    1 CP6 
CONECT      NP2    3 CP6  CP5  HN2 
CONECT      CP5    4 NP2  CP4 1HP5 2HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2  HN1 
CONECT      CP2    4 NP1  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  S   1HP1 2HP1 
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 1HS1 2HS1 
CONECT      CS2    4 CS1  CS3 1HS2 2HS2 
CONECT      CS3    4 CS2  CS4 1HS3 2HS3 
CONECT      CS4    3 CS3  OS4  OS5 
CONECT      OS4    1 CS4 
CONECT      OS5    2 CS4 5HOS 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      H12    1 O12 
xxCONECT      H22    1 O22 
CONECT     1HB     1 CPB 
CONECT     2HB     1 CPB 
CONECT      HP7    1 CP7 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     3HP9    1 CP9 
CONECT     1HP8    1 CP8 
CONECT     2HP8    1 CP8 
CONECT     3HP8    1 CP8 
CONECT     3HOP    1 OP3 
CONECT      HN2    1 NP2 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT      HN1    1 NP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
xxCONECT      H32    1 O32 
xxCONECT      H33    1 O33 
CONECT     1HS1    1 CS1 
CONECT     2HS1    1 CS1 
CONECT     1HS2    1 CS2 
CONECT     2HS2    1 CS2 
CONECT     1HS3    1 CS3 
CONECT     2HS3    1 CS3 
CONECT     5HOS    1 OS5 
END
HET    3CP             96
HETNAM     3CP 3-CARBOXYPROPYL-COENZYME A
FORMUL      3CP    C25 H42 N7 O18 P3 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  1H7  2H7  
CONECT      S1     2 C7   C8  
CONECT      C8     4 S1   C9  1H8  2H8  
CONECT      C9     3 C8   C10  O1  
CONECT      C10    4 C9   N1   H10  C11 
CONECT      O1     1 C9  
CONECT      N1     3 C10  C13  HN1 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    3 C11  O2   O3  
CONECT      O2     1 C12 
CONECT      O3     2 C12  HO3 
CONECT      C13    3 N1   C14  O4  
CONECT      O4     1 C13 
CONECT      C21    3 N2   C20  C16 
CONECT      N2     3 C21  C25  C14 
CONECT      C14    4 C13  N2   C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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 1H22 2H22  C23 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  N3   H24  C25 
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  C28  H27  N4  
CONECT      O6     1 C26 
CONECT      N4     3 C27  HN4  C30 
CONECT      C30    3 N4   O9   C31 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      O9     1 C30 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    3 C28  O8   O7  
CONECT      O8     2 C29  HO8 
CONECT      O7     1 C29 
xxCONECT      HO8    1 O8  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H27    1 C27 
CONECT      HN4    1 N4  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      HN3    1 N3  
CONECT      H24    1 C24 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
xxCONECT      HO3    1 O3  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
END
HET    3CY             79
HETNAM     3CY (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-
HETNAM   2 3CY OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}
HETNAM   3 3CY CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID
FORMUL      3CY    C31 H34 N4 O9 S1

RESIDUE   3D1     31
CONECT      O5*    2 H5*  C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N9   C2* 
CONECT      N9     3 C1*  C8   C4  
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   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H1  
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
END
HET    3D1             31
HETSYN     3D1 2'-DEOXYADENOSINE
HETNAM     3D1 5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-
HETNAM   2 3D1 FURAN-3-OL
FORMUL      3D1    C10 H13 N5 O3

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  1H13 2H13 
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 1H14 2H14 
CONECT      C11    3 C14  O12  N15 
CONECT      O12    1 C11 
CONECT      N15    3 C11 1H15 2H15 
CONECT      H9     1 C9  
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
CONECT      H4     1 N4  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 N15 
CONECT     2H15    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   3DA     36
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2*    4 C1*  O2* 1H2*  C3* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      O3P    2 P   3HOP 
CONECT     2HO*    1 O2* 
CONECT     1H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    3DA             36
HETNAM     3DA 3'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      3DA    C10 H14 N5 O6 P1

RESIDUE   3DD     30
CONECT      N9     3 C4   C8   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  1HN6 2HN6 
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' 1H1' 2H1' 
CONECT      C2'    4 C1'  O2'  C3'  H2' 
CONECT      O2'    2 C2' HO2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' HO3' 
CONECT      C4'    3 C3'  O4B  O4A 
CONECT      O4A    2 C4' HO4A 
CONECT      O4B    1 C4' 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     HO2'    1 O2' 
CONECT      H3'    1 C3' 
CONECT     HO3'    1 O3' 
xxCONECT     HO4A    1 O4A 
END
HET    3DD             30
HETNAM     3DD (2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-
HETNAM   2 3DD DIHYDROXYBUTANOIC ACID
FORMUL      3DD    C10 H12 N4 O4

RESIDUE   3DE     35
CONECT      C14    3 O15  O1   C10 
CONECT      O15    2 C14  C16 
CONECT      C16    4 O15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C10    3 C14  C11  C8  
CONECT      C11    3 C10  C12  N13 
CONECT      N13    3 C11  N1   H13 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C8     3 C10  N1   C9  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      N1     3 N13  C8   C2  
CONECT      C2     3 N1   C7   C3  
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     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H13    1 N13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    3DE             35
HETNAM     3DE 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
HETNAM   2 3DE ETHYL ESTER
FORMUL      3DE    C14 H17 N2 O2

RESIDUE   3DG     32
CONECT      N9     3 C1'  C8   C4  
CONECT      C1'    4 N9   O4'  H1'  C2' 
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5'  H4'  O4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  H5' 
CONECT      O2'    2 C2'  H1  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H2'    1 C2' 
CONECT      H1     1 O2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
END
HET    3DG             32
HETSYN     3DG 3-DEOXYGUANOSINE
HETNAM     3DG 9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE
FORMUL      3DG    C10 H13 N5 O4

RESIDUE   3DP     47
CONECT      CAA    4 CAG 1HAA 2HAA 3HAA 
CONECT      CAG    4 CAA  CAH 1HAG 2HAG 
CONECT      CAH    4 CAG  CAI 1HAH 2HAH 
CONECT      CAI    4 CAH  CAJ 1HAI 2HAI 
CONECT      CAJ    4 CAI  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  CAL 1HAK 2HAK 
CONECT      CAL    4 CAK  CAN 1HAL 2HAL 
CONECT      CAN    4 CAL  NAQ 1HAN 2HAN 
CONECT      NAQ    4 CAN  CAB  CAC  CAO 
CONECT      CAB    4 NAQ 1HAB 2HAB 3HAB 
CONECT      CAC    4 NAQ 1HAC 2HAC 3HAC 
CONECT      CAO    4 NAQ  CAM 1HAO 2HAO 
CONECT      CAM    4 CAO  CAP 1HAM 2HAM 
CONECT      CAP    4 CAM  SAR 1HAP 2HAP 
CONECT      SAR    4 CAP  OAF  OAE  OAD 
CONECT      OAF    1 SAR 
CONECT      OAE    1 SAR 
CONECT      OAD    1 SAR 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
END
HET    3DP             47
HETNAM     3DP 3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE
FORMUL      3DP    C13 H29 N1 O3 S1

RESIDUE   3DR     23
CONECT      O5*    2 P    C5* 
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* 1H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 C2*  O4* 1H1* 2H1* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* HO3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     HO3*    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
END
HET    3DR             23
HETSYN     3DR ABASIC DIDEOXYRIBOSE
HETNAM     3DR 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
FORMUL      3DR    C5 H11 O6 P1

RESIDUE   3EA     57
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    3 C11  C5   C9  
CONECT      C5     3 C10  C6   O4  
CONECT      O4     2 C5   N3  
CONECT      N3     2 O4   C2  
CONECT      C2     3 N3   C6   C1  
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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  O18 1H17 2H17 
CONECT      O18    2 C17  C19 
CONECT      C19    3 O18  C20  C24 
CONECT      C20    3 C19  C21  H20 
CONECT      C24    3 C19  H24  C23 
CONECT      C23    3 C24  H23  C22 
CONECT      C22    3 C23  N27  C21 
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 1H28 2H28 
CONECT      C29    3 C28  O31  O30 
CONECT      O31    2 C29  H31 
CONECT      O30    1 C29 
xxCONECT      H31    1 O31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H20    1 C20 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
END
HET    3EA             57
HETNAM     3EA 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-
HETNAM   2 3EA YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
FORMUL      3EA    C24 H23 N2 O5 F3

RESIDUE   3EP     22
CONECT      P1     3 C1   C3   C5  
CONECT      C1     4 P1   C2  2H1  1H1  
CONECT      C2     4 C1  3H2  2H2  1H2  
CONECT      C3     4 P1   C4  2H3  1H3  
CONECT      C4     4 C3  3H4  2H4  1H4  
CONECT      C5     4 P1   C6  2H5  1H5  
CONECT      C6     4 C5  3H6  2H6  1H6  
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     3H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     3H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT     3H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
END
HET    3EP             22
HETNAM     3EP TRIETHYLPHOSPHANE
FORMUL      3EP    C6 H15 P1

RESIDUE   3FA     14
CONECT      O1     2 C1   HO1 
CONECT      C1     3 O1   C3   C2  
CONECT      C3     3 C1   C5   F1  
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      HO2    1 O2  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO1    1 O1  
END
HET    3FA             14
HETSYN     3FA 3-FLUOROCATECHOL
HETNAM     3FA 3-FLUOROBENZENE-1,2-DIOL
FORMUL      3FA    C6 H5 O2 F1

RESIDUE   3FC     73
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C31  H5   N6  
CONECT      N6     3 C5   HN6  C7  
CONECT      C7     3 N6   O8   O9  
CONECT      O8     1 C7  
CONECT      O9     2 C7   C10 
CONECT      C10    4 O9   H10  C11  C27 
CONECT      C11    4 C10 1H11 2H11  C12 
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  C22  C18 
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 1H28 2H28 3H28 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      C30    4 C27 1H30 2H30 3H30 
CONECT      C33    3 N35  O34  C31 
CONECT      O34    1 C33 
CONECT      N35    3 C33  H35  N36 
CONECT      N36    3 N35  C40  C37 
CONECT      C37    4 N36  C38 1H37 2H37 
CONECT      C38    4 C37  O39 1H38 2H38 
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      H35    1 N35 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H5     1 C5  
CONECT      HN6    1 N6  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    3FC             73
HETNAM     3FC (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,
HETNAM   2 3FC 3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,
HETNAM   3 3FC 3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE
FORMUL      3FC    C26 H32 N5 O7 F3

RESIDUE   3FM     28
CONECT      O5     2 C1   C5  
CONECT      C1     4 O5   H1   O1   C2  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   CA  
CONECT      CA     3 O3   OCA  NCA 
CONECT      OCA    1 CA  
CONECT      NCA    3 CA  1HNC 2HNC 
CONECT      C4     4 C3   H4   O4   C5  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 O5   C4   H5   C6  
CONECT      C6     4 C5  1H6  2H6   O6  
CONECT      O6     2 C6   H6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT     1HNC    1 NCA 
CONECT     2HNC    1 NCA 
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H6     1 O6  
CONECT      HO1    1 O1  
END
HET    3FM             28
HETNAM     3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE
FORMUL      3FM    C7 H13 N1 O7

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 1H16 2H16 
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  1H18 2H18 
CONECT      C19    4 N4  1H19 2H19 3H19 
CONECT      C20    4 N4  1H20 2H20 3H20 
CONECT      N4     3 C18  C19  C20 
CONECT      O1     2 C17  H1  
CONECT      H2     1 C2  
CONECT      HA     1 N2  
CONECT      H      1 C   
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H3     1 N3  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H1     1 O1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    3FP             56
HETSYN     3FP 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-
HETSYN   2 3FP (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]
HETSYN   3 3FP PHENOXY}PROPAN-2-OL
HETNAM     3FP (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-
HETNAM   2 3FP (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]
HETNAM   3 3FP PHENOXY}PROPAN-2-OL
FORMUL      3FP    C22 H23 N5 O2 F4

RESIDUE   3FQ     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 1H16 2H16 
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  1H18 2H18 
CONECT      C19    4 N4  1H19 2H19 3H19 
CONECT      C20    4 N4  1H20 2H20 3H20 
CONECT      N4     3 C18  C19  C20 
CONECT      O1     2 C17  H1  
CONECT      H2     1 C2  
CONECT      HA     1 N2  
CONECT      H      1 C   
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H3     1 N3  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H1     1 O1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    3FQ             56
HETSYN     3FQ 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-
HETSYN   2 3FQ (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]
HETSYN   3 3FQ PHENOXY}PROPAN-2-OL
HETNAM     3FQ (2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-
HETNAM   2 3FQ (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]
HETNAM   3 3FQ PHENOXY}PROPAN-2-OL
FORMUL      3FQ    C22 H23 N5 O2 F4

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 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C21  C25 1H26 2H26 
CONECT      C27    3 C23  O28  O29 
CONECT      O28    1 C27 
CONECT      O29    2 C27  H29 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT      H19    1 C19 
CONECT      H17    1 N17 
CONECT      H18    1 C18 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
xxCONECT      H29    1 O29 
END
HET    3FT             44
HETNAM     3FT 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]
HETNAM   2 3FT AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
FORMUL      3FT    C20 H15 N1 O4 F4

RESIDUE   3GA     33
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C3     4 C2   NE  1H3  2H3  
CONECT      N      3 CA  1HN  2HN  
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  1HB  2HB  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NE     3 C3   CZ   CD  
CONECT      C1     4 C2   CG  1H1  2H1  
CONECT      CG     4 CB   C1   CD   HG  
CONECT      CD     4 NE   CG  1HD  2HD  
CONECT      NH1    2 CZ   HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
END
HET    3GA             33
HETNAM     3GA 3-PIPERIDYL-N-GUANIDINO-L-ALANINE
FORMUL      3GA    C9 H18 N4 O2

RESIDUE   3GC     30
CONECT      N1     3 CA1 1H1  2H2  
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 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  HG2 
CONECT      O3     2 C2   H3  
xxCONECT      H3     1 O3  
CONECT      HG2    1 SG2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HA2    1 CA2 
CONECT      H2     1 N2  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1H1     1 N1  
CONECT     2H2     1 N1  
xxCONECT      H12    1 O12 
END
HET    3GC             30
HETNAM     3GC GAMMA-GLUTAMYLCYSTEINE
FORMUL      3GC    C8 H14 N2 O5 S1

RESIDUE   3GP     38
CONECT      P      4 O1P  O2P  O3P  O3* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
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     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    3GP             38
HETNAM     3GP GUANOSINE-3'-MONOPHOSPHATE
FORMUL      3GP    C10 H14 N5 O8 P1

RESIDUE   3GR     12
CONECT      C1     4 O1   C2  1H1C 2H1C 
CONECT      O1     2 C1   H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   HA  
CONECT      C3     3 C2   O3   H3  
CONECT      O3     1 C3  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H1     1 O1  
CONECT      H2     1 C2  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
END
HET    3GR             12
HETSYN     3GR (2R)-2,3-DIHYDROXYPROPANAL
HETNAM     3GR GLYCERALDEHYDE
FORMUL      3GR    C3 H6 O3

RESIDUE   3HA     18
CONECT      O8     2 HO8  C7  
CONECT      C7     3 O8   O9   C2  
CONECT      O9     1 C7  
CONECT      C2     3 C7   C3   C1  
CONECT      C1     3 C2   C6   H1  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   O11 
CONECT      O11    2 C4   H11 
CONECT      C3     3 C2   C4   N10 
CONECT      N10    3 C3  1H10 2H10 
CONECT      HO8    1 O8  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H11    1 O11 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
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 C1   O1'  O2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1' 'HO2 
CONECT      C1     3 C1'  C6   C2  
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     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C1  
CONECT      C1     3PS1   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   O3   C4  1HC3 
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3  1HC4 2HC4 3HC4 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     1HO3    1 O3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    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     25
CONECT      C1     3 C2   O5  1H   
CONECT      C2     4 C1   C3  2H    O2  
CONECT      O2     2 C2  2HO  
CONECT      C3     4 C2   O3  3H    C4  
CONECT      O3     2 C3   CH3 
CONECT      CH3    4 O3  2H3  1H3  3H3  
CONECT      C4     4 C3   O4  4H    C5  
CONECT      O4     2 C4  4HO  
CONECT      C5     4 C4  5H    C6   O5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6  6HO  
CONECT     1H      1 C1  
CONECT     2H      1 C2  
CONECT     2HO     1 O2  
CONECT     3H      1 C3  
CONECT     1H3     1 CH3 
CONECT     2H3     1 CH3 
CONECT     3H3     1 CH3 
CONECT     4H      1 C4  
CONECT     4HO     1 O4  
CONECT     5H      1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     6HO     1 O6  
END
HET    3HD             25
HETNAM     3HD 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL
FORMUL      3HD    C7 H13 O5

RESIDUE   3HG     18
CONECT      O2     2 C3   HO2 
CONECT      O1     2 HO1  C1  
CONECT      C1     3 O1   O3   C2  
CONECT      O3     1 C1  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 O2   C2   H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     3 C4   O4   O5  
CONECT      O4     1 C5  
CONECT      O5     2 C5   HO5 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      HO5    1 O5  
END
HET    3HG             18
HETSYN     3HG 3-HYDROXYGLUTARIC ACID
HETNAM     3HG 3-HYDROXYPENTANEDIOIC ACID
FORMUL      3HG    C5 H8 O5

RESIDUE   3HP     19
CONECT      C8     3 C7   O1   O2  
CONECT      O1     1 C8  
CONECT      O2     2 C8   HO2 
CONECT      C7     4 C8   C1  1H7  2H7  
CONECT      C1     3 C7   C6   C2  
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 
xxCONECT      HO2    1 O2  
CONECT     1H7     1 C7  
CONECT     2H7     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   3HX     39
CONECT      NO     3 NH1  O3   O2  
CONECT      O2     1 NO  
CONECT      O3     1 NO  
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      4 CA   NA  1H   2H   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH2  NH1 
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' 1HNB 2HNB 
CONECT      C1'    4 NA   C2' 1H1' 2H1' 
CONECT      C2'    4 NB   C1' 1H2' 2H2' 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT     HNH1    1 NH1 
CONECT     HNH2    1 NH2 
CONECT     HO1'    1 O1' 
CONECT     1HNB    1 NB  
CONECT     2HNB    1 NB  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
END
HET    3HX             39
HETNAM     3HX (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-
HETNAM   2 3HX PENTYL}-N'-NITROGUANIDINE
FORMUL      3HX    C8 H21 N7 O3

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 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  O1   O2  
CONECT      O1     2 C13  HO1 
CONECT      O2     1 C13 
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      HO1    1 O1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
END
HET    3IB             28
HETNAM     3IB 3-INDOLEBUTYRIC ACID
FORMUL      3IB    C12 H13 N1 O2

RESIDUE   3ID     18
CONECT      N1     3 C2   C8  1HN  
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   1OH 
CONECT      O2     2 C6   2OH 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT     1HN     1 N1  
CONECT      1OH    1 O1  
CONECT      2OH    1 O2  
END
HET    3ID             18
HETNAM     3ID 3H-INDOLE-5,6-DIOL
FORMUL      3ID    C8 H7 N1 O2

RESIDUE   3IG     55
CONECT      C1     3 N1   N3   C4  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   N4   N2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   C4   C5  
CONECT      C4     3 C1   C3   C12 
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      C5     4 C3  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
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  O4   N5  
CONECT      N5     3 C10  C15  C16 
CONECT      C16    4 N5  1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  N6  
CONECT      N6     3 C17  HN6  C13 
CONECT      C13    3 N6   O1   C19 
CONECT      C19    4 C13 1H19 2H19 3H19 
CONECT      C21    4 C14 1H21 2H21 3H21 
CONECT      C20    4 C14 1H20 2H20 3H20 
CONECT      O4     1 C15 
CONECT      O1     1 C13 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HN6    1 N6  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
END
HET    3IG             55
HETNAM     3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-
HETNAM   2 3IG DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]
HETNAM   3 3IG ETHYL}ACETAMIDE
FORMUL      3IG    C20 H26 N6 O3

RESIDUE   3IH     97
CONECT      N1     2 C1   O1  
CONECT      C1     3 N1   C4   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   O1   C35 
CONECT      O1     2 N1   C3  
CONECT      C4     3 C1   N2   O2  
CONECT      O2     1 C4  
CONECT      N2     3 C4   C5   HN2 
CONECT      C5     4 N2   C7   H5   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     3 C5   N3   O3  
CONECT      O3     1 C7  
CONECT      N3     3 C7   C8   HN3 
CONECT      C8     4 N3   C12  H8   C9  
CONECT      C9     4 C8   H9   C10  C11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      C12    3 C8   N4   O4  
CONECT      O4     1 C12 
CONECT      N4     3 C12  C13  HN4 
CONECT      C13    4 N4   C18  H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14  H15  C16  C17 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C19    4 C25  H19  N5   C20 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  O6   O7  
CONECT      O6     1 C22 
CONECT      O7     2 C22  C23 
CONECT      C23    4 O7  1H23 2H23  C24 
CONECT      C24    3 C23  C34  C30 
CONECT      C25    4 C19  C26 1H25 2H25 
CONECT      C26    4 C25  C29  H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27  N6  1H28 2H28 
CONECT      N6     3 C28  HN6  C29 
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  1H35 2H35 3H35 
CONECT      C18    3 C13  N5   O5  
CONECT      O5     1 C18 
CONECT      N5     3 C19  C18  HN5 
CONECT      HN6    1 N6  
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H19    1 C19 
CONECT      HN5    1 N5  
CONECT      H13    1 C13 
CONECT      HN4    1 N4  
CONECT      H8     1 C8  
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
END
HET    3IH             97
HETSYN     3IH (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-
HETSYN   2 3IH METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-
HETSYN   3 3IH BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-
HETSYN   4 3IH YLMETHYL)-NON-2-ENOIC 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
HETNAM   3 3IH -3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
FORMUL      3IH    C35 H48 N6 O8

RESIDUE   3IL     26
CONECT      N1     3 C2   HN1  C8  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C15  C9  
CONECT      C4     3 C9   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
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  H13  O14  C15 
CONECT      O14    2 C13  H14 
CONECT      C15    4 C3   C13 1H15 2H15 
CONECT      H11    1 O11 
CONECT      H13    1 C13 
CONECT      H14    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
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   3IN    106
CONECT      C1     4 C2   N1  1H1  2H1  
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  1H7  2H7  3H7  
CONECT      C8     4 C9   N3  1H8  2H8  
CONECT      C9     4 C8   N1  1H9  2H9  
CONECT      C10    4 C11  N3  1H10 2H10 
CONECT      C11    4 C10  C12  O2   H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C21  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
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 1H24 2H24 
CONECT      C27    4 C26  N8  1H27 2H27 
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 1H35 2H35 
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  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
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 1H25 2H25 
CONECT      C29    4 C30 1H29 2H29 3H29 
CONECT      N7     2 C34  C36 
CONECT      C36    3 C32  N7   H36 
CONECT     CL1     1 C33 
CONECT      C26    4 C27  N5  1H26 2H26 
CONECT      N8     3 C27  C35  C28 
CONECT      C37    4 C35  N5  1H37 2H37 
CONECT      N5     3 C34  C26  C37 
CONECT      C28    4 N8  1H28 2H28 3H28 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO4    1 O4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H30    1 C30 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      HN2    1 N2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO2    1 O2  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      HN4    1 N4  
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H36    1 C36 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    3IN            106
HETNAM     3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-
HETNAM   2 3IN TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-
HETNAM   3 3IN METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-
HETNAM   4 3IN PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE
FORMUL      3IN    C37 H55 N8 O5 CL1

RESIDUE   3IO     24
CONECT      CAO    3 CAN  CAM  CAG 
CONECT      CAG    3 CAO  HAG  CAE 
CONECT      CAE    3 CAG  HAE  CAD 
CONECT      CAD    3 CAE  HAD  CAF 
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 1HAI 2HAI 
CONECT      CAL    3 CAI  CAK  OAB 
CONECT      OAB    1 CAL 
CONECT      CAK    3 CAL  OAC  OAA 
CONECT      OAC    2 CAK HOAC 
CONECT      OAA    1 CAK 
xxCONECT     HOAC    1 OAC 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT      HAH    1 CAH 
CONECT     HNAJ    1 NAJ 
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
CONECT      HAD    1 CAD 
CONECT      HAF    1 CAF 
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  1H1N 2H1N 
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 1H9C 2H9C 
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     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
END
HET    3IP             27
HETNAM     3IP 3-(BENZYLOXY)PYRIDIN-2-AMINE
FORMUL      3IP    C12 H12 N2 O1

RESIDUE   3LG     77
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT      O1     2 C1   C2  
CONECT      C2     3 O1   C3   C5  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     4 C3   O2  1H4  2H4  
CONECT      O2     2 C4   C33 
CONECT      C5     3 C2   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C3   C7   H8  
CONECT      C20    4 C24  H20  N3   C21 
CONECT      C21    4 C20  N2  1H21 2H21 
CONECT      N2     3 C21  C22  HN2 
CONECT      C22    4 N2   C23 1H22 2H22 
CONECT      C23    3 C22  N3   O5  
CONECT      N3     3 C20  C23  C26 
CONECT      O5     1 C23 
CONECT      C24    4 C20  O6  1H24 2H24 
CONECT      O6     2 C24  C15 
CONECT      C25    3 C30  C26  H25 
CONECT      C26    3 N3   C25  C27 
CONECT      C27    3 C26  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  O7   C30 
CONECT      C30    3 C25  C29  H30 
CONECT      O7     2 C29  C31 
CONECT      C31    4 O7  1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 O2   C32 1H33 2H33 
CONECT      N1     3 C17  C12  C9  
CONECT      C9     3 N1   C13  C10 
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 1H17 2H17 
CONECT      C18    3 C17  O4   O3  
CONECT      O3     1 C18 
CONECT      O4     2 C18  HO4 
xxCONECT      HO4    1 O4  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H16    1 C16 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      HN2    1 N2  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H30    1 C30 
CONECT      H25    1 C25 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
END
HET    3LG             77
HETNAM     3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}
HETNAM   2 3LG PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)
HETNAM   3 3LG ACETIC ACID
FORMUL      3LG    C32 H35 N3 O7

RESIDUE   3LP     57
CONECT      OAB    2 CAW  HAB 
CONECT      CAW    4 OAB  CAP  CAO  HAW 
CONECT      CAO    4 CAW  NAQ 1HAO 2HAO 
CONECT      NAQ    3 CAO  CAX  HAQ 
CONECT      CAX    4 NAQ  CAM  CAN  HAX 
CONECT      CAN    4 CAX  CAJ 1HAN 2HAN 
CONECT      CAJ    4 CAN  CAF 1HAJ 2HAJ 
CONECT      CAF    4 CAJ  CAI 1HAF 2HAF 
CONECT      CAI    4 CAF  CAM 1HAI 2HAI 
CONECT      CAM    4 CAX  CAI 1HAM 2HAM 
CONECT      CAP    4 CAW  NAY 1HAP 2HAP 
CONECT      NAY    3 CAP  CAT  CAV 
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 1HAA 2HAA 3HAA 
CONECT      CAE    3 CAR  CAU  HAE 
CONECT      CAU    3 CAV  CAE  CAS 
CONECT      CAS    3 CAU  CAK  CAT 
CONECT      CAT    3 NAY  CAS  CAL 
CONECT      CAK    4 CAS  CAG 1HAK 2HAK 
CONECT      CAG    4 CAK  CAH 1HAG 2HAG 
CONECT      CAH    4 CAG  CAL 1HAH 2HAH 
CONECT      CAL    4 CAT  CAH 1HAL 2HAL 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      HAC    1 CAC 
CONECT      HAD    1 CAD 
CONECT      HAE    1 CAE 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT      HAW    1 CAW 
CONECT      HAB    1 OAB 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT      HAQ    1 NAQ 
CONECT      HAX    1 CAX 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
END
HET    3LP             57
HETNAM     3LP 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-
HETNAM   2 3LP CARBAZOL-9(2H)-YL)PROPAN-2-OL
FORMUL      3LP    C22 H32 N2 O1

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  1H3  2H3  3H3  
CONECT      C2     3 N3   N1   H2  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   N6   C5  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      HN9    1 N9  
CONECT     1H3     1 CN3 
CONECT     2H3     1 CN3 
CONECT     3H3     1 CN3 
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    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  1H7  2H7  3H7  
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   1HN  2HN  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C3   C5   H4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H2     1 C2  
CONECT     1HN     1 N   
CONECT     2HN     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  1H3  2H3  3H3  
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  1HN4 2HN4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT     1H3     1 CN3 
CONECT     2H3     1 CN3 
CONECT     3H3     1 CN3 
CONECT      HN1    1 N1  
CONECT     1HN4    1 N4  
CONECT     2HN4    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    HN  
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  1HB1 2HB1 3HB1 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN     1 N   
CONECT      HB     1 CB  
CONECT      HA     1 CA  
xxCONECT      HD2    1 OD2 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
xxCONECT      HXT    1 OXT 
END
HET    3MD             19
HETNAM     3MD 2S,3S-3-METHYLASPARTIC ACID
FORMUL      3MD    C5 H9 N1 O4

RESIDUE   3ME     56
CONECT      P      3 O1P  O2P  O5' 
CONECT      O1P    2 P    HO1 
CONECT      O2P    2 P    HO2 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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  1H5A 2H5A 3H5A 
CONECT      C2'    4 C1'  O2'  C3'  H2' 
CONECT      O2'    2 C2'  CB' 
CONECT      CB'    4 O2'  CC' 1HB' 2HB' 
CONECT      CC'    4 CB'  OD' 1HC' 2HC' 
CONECT      OD'    2 CC'  CE' 
CONECT      CE'    4 OD'  CF' 1HE' 2HE' 
CONECT      CF'    4 CE'  NG' 1HF' 2HF' 
CONECT      NG'    3 CF'  CI'  CJ' 
CONECT      CI'    4 NG' 1HI' 2HI' 3HI' 
CONECT      CJ'    4 NG' 1HJ' 2HJ' 3HJ' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    1 C3' 
CONECT     1HI'    1 CI' 
CONECT     2HI'    1 CI' 
CONECT     3HI'    1 CI' 
CONECT     1HJ'    1 CJ' 
CONECT     2HJ'    1 CJ' 
CONECT     3HJ'    1 CJ' 
CONECT     1HF'    1 CF' 
CONECT     2HF'    1 CF' 
CONECT     1HE'    1 CE' 
CONECT     2HE'    1 CE' 
CONECT     1HC'    1 CC' 
CONECT     2HC'    1 CC' 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      HN3    1 N3  
CONECT      HC6    1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
xxCONECT      HO1    1 O1P 
xxCONECT      HO2    1 O2P 
END
HET    3ME             56
HETNAM     3ME PHOSPHORIC ACID MONO-[4-[2-(2-DIMETHYLAMINO-ETHOXY)-
HETNAM   2 3ME ETHOXY]-3-HYDROXY-5- (5-METHYL-2,4-DIOXO-3,4-DIHYDRO-
HETNAM   3 3ME 2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
FORMUL      3ME    C16 H27 N3 O9 P1

RESIDUE   3MF     27
CONECT      C1     4 C2   O1  1H1  2H1  
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  1H6  2H6  
CONECT      C7     4 O3  1H7  2H7  3H7  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     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   3MN     60
CONECT      C2     4 C1   N4  1H2  2H2  
CONECT      N4     3 C2   C21  C29 
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 1H1  2H1  
CONECT      C16    4 C1   N1  1H16 2H16 
CONECT      C18    3 N1   O1   N2  
CONECT      N2     3 C18  C14  C11 
CONECT      C14    4 N2   C28  C4   C25 
CONECT      C4     3 C14  O2   N1  
CONECT      N1     3 C16  C18  C4  
CONECT      O1     1 C18 
CONECT      O2     1 C4  
CONECT      C11    4 N2   C19 1H11 2H11 
CONECT      C19    3 C11  C6   C12 
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 C26  C13  H20 
CONECT      C13    3 C20  C17  H13 
CONECT      C17    3 C13  C27  C24 
CONECT      C24    3 C17  C10  C25 
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 1H28 2H28 3H28 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H21    1 C21 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H23    1 C23 
CONECT      H12    1 C12 
CONECT      H26    1 C26 
CONECT      H20    1 C20 
CONECT      H13    1 C13 
CONECT      H27    1 C27 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
END
HET    3MN             60
HETNAM     3MN 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-
HETNAM   2 3MN NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)
HETNAM   3 3MN BENZONITRILE
FORMUL      3MN    C28 H25 N5 O2

RESIDUE   3MO     14
CONECT      N2     3 C1   C3   C7  
CONECT      C4     4 O5   C3  1H4  2H4  
CONECT      O6     1 C1  
CONECT      C1     3 N2   O6   O5  
CONECT      O5     2 C4   C1  
CONECT      C3     4 N2   C4  1H3  2H3  
CONECT      C7     4 N2  1H7  2H7  3H7  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     2H3     1 C3  
CONECT     2H4     1 C4  
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  1HB  2HB  3HB  
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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     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   3MT     12
CONECT      C1     4 N7  1H1  2H1  3H1  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     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   3NA     37
CONECT      C2     3 C5   C4   H2  
CONECT      C3     3 C7   C6   H3  
CONECT      C4     3 C2   N15  C7  
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 C17  N36  S14 
CONECT      S14    2 C13  C27 
CONECT      N15    3 C4   C20  C16 
CONECT      C16    3 C11  N15  H16 
CONECT      C17    4 C11  C13 1H17 2H17 
CONECT      F19    1 C28 
CONECT      C20    4 N15  C32 1H20 2H20 
CONECT      F22    1 C26 
CONECT      F23    1 C29 
CONECT      C24    3 N36  C26  C27 
CONECT      C25    3 C29  C28  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 
xxCONECT      H34    1 O34 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H25    1 C25 
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
END
HET    3NA             37
HETSYN     3NA 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-
HETSYN   2 3NA ACETIC ACID
HETNAM     3NA {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-
HETNAM   2 3NA INDOL-1-YL}ACETIC ACID
FORMUL      3NA    C18 H11 N2 O2 F3 S1

RESIDUE   3NH     89
CONECT      O2     2 HO2  C1  
CONECT      C1     4 O2   H1   O1   N1  
CONECT      O1     2 C1   C20 
CONECT      C20    4 O1   H20  C22  C19 
CONECT      C22    4 C20 1H22 2H22  C23 
CONECT      C23    3 C22  C24  C28 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C24  H25  C26 
CONECT      C26    3 C25  H26  C27 
CONECT      C27    3 C26  H27  C28 
CONECT      C28    3 C23  C27  C19 
CONECT      C19    4 C20  C28  H19  C35 
CONECT      C35    4 C19  H35  C17  C30 
CONECT      C17    3 C35  O18  C09 
CONECT      O18    1 C17 
CONECT      C09    4 C17  N29  C10  C08 
CONECT      N29    3 C09  H29  C30 
CONECT      C30    4 C35  N29 1H30 2H30 
CONECT      C10    4 C09 1H10 2H10  C11 
CONECT      C11    3 C10  C12  C16 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C11  C15  H16 
CONECT      C08    4 C09 1H08 2H08  C06 
CONECT      C06    4 C08  H06  O07  C05 
CONECT      O07    2 C06  H07 
CONECT      C05    4 C06  H05  NP4  C36 
CONECT      NP4    3 C05  HP4  C02 
CONECT      C02    3 NP4  O03  O01 
CONECT      O03    1 C02 
CONECT      O01    2 C02  C44 
CONECT      C44    4 O01  H44  C45  C48 
CONECT      C45    4 C44 1H45 2H45  O46 
CONECT      O46    2 C45  C47 
CONECT      C47    4 O46 1H47 2H47  C48 
CONECT      C48    4 C44  C47 1H48 2H48 
CONECT      C36    4 C05 1H36 2H36  C37 
CONECT      C37    3 C36  C38  C42 
CONECT      C38    3 C37  H38  C39 
CONECT      C39    3 C38  H39  C40 
CONECT      C40    3 C39  H40  C41 
CONECT      C41    3 C40  H41  C42 
CONECT      C42    3 C37  C41  H42 
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    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     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT      H06    1 C06 
CONECT      H07    1 O07 
CONECT      H05    1 C05 
CONECT      HP4    1 NP4 
CONECT      H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    3NH             89
HETNAM     3NH (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-
HETNAM   2 3NH AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-
HETNAM   3 3NH 2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-
HETNAM   4 3NH HYDROXYPROPYLCARBAMATE
FORMUL      3NH    C36 H43 N3 O7

RESIDUE   3NI      1
CONECT     NI      0
END
HET    3NI              1
HETNAM     3NI NICKEL (III) ION
FORMUL      3NI    NI1 3+

RESIDUE   3NP     13
CONECT      O1     2 HO1  C1  
CONECT      O2     1 C1  
CONECT      O4     1 N1  
CONECT      O3     1 N1  
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   N1  
CONECT      N1     3 O4   O3   C3  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    3NP             13
HETNAM     3NP 3-NITROPROPANOIC ACID
FORMUL      3NP    C3 H5 N1 O4

RESIDUE   3NT     17
CONECT      C1     3 C2   C7   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N3   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1  1H7C 2H7C 3H7C 
CONECT      N3     3 C3   O2N  O1N 
CONECT      O1N    1 N3  
CONECT      O2N    1 N3  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
END
HET    3NT             17
HETNAM     3NT 3-NITROTOLUENE
FORMUL      3NT    C7 H7 N1 O2

RESIDUE   3OD     64
CONECT      O15    1 C16 
CONECT      C16    3 O15  O13  C17 
CONECT      C17    4 C16 1H17 2H17 3H17 
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  O12  O14  H15 
CONECT      O14    2 C15 HO14 
CONECT      O12    2 C15  C12 
CONECT      C12    4 C13  O12  C11  H12 
CONECT      C11    4 C12  O11 1H11 2H11 
CONECT      O11    2 C11  P2  
CONECT      P2     4 O11  O9   O7   O8  
CONECT      O8     2 P2   HO8 
CONECT      O9     1 P2  
CONECT      O7     2 P2   P1  
CONECT      P1     4 O7   O1   O3   O2  
CONECT      O2     2 P1   HO2 
CONECT      O1     1 P1  
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3   C2  1H1  2H1  
CONECT      C2     4 C1   O4   C3   H2  
CONECT      C3     4 C2   C4   O5   H3  
CONECT      O5     2 C3   HO5 
CONECT      C4     4 C3   C5   O6   H4  
CONECT      O6     2 C4   HO6 
CONECT      C5     4 C4   N1   O4   H5  
CONECT      O4     2 C2   C5  
CONECT      N1     3 C5   C10  C6  
CONECT      C10    3 N1   C7   N5  
CONECT      C7     3 C10  C8   N2  
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  1HN3 2HN3 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    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     1H11    1 C11 
CONECT     2H11    1 C11 
xxCONECT      HO8    1 O8  
xxCONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     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     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    3OD             64
HETNAM     3OD (2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-
HETNAM   2 3OD AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-
HETNAM   3 3OD YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)
HETNAM   4 3OD PHOSPHORYL]OXY}METHYL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-
HETNAM   5 3OD YL ACETATE
FORMUL      3OD    C17 H25 N5 O15 P2

RESIDUE   3OH     12
CONECT      C1     3 O1   O2   C2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
END
HET    3OH             12
HETNAM     3OH 3-HYDROXY-PROPANOIC ACID
FORMUL      3OH    C3 H6 O3

RESIDUE   3OL     25
CONECT      C1     3 C2  1H1  2H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     4 C2   C4  1H3   O1  
CONECT      O1     2 C3   HO1 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT      HO1    1 O1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    3OL             25
HETNAM     3OL 1-OCTEN-3-OL
FORMUL      3OL    C8 H16 O1

RESIDUE   3ON     74
CONECT      O1     2 C5   H1  
CONECT      C5     4 O1   C4   C6   H5  
CONECT      C4     4 C5   C3  1H4C 2H4C 
CONECT      C3     3 C4   C11  C2  
CONECT      C11    4 C3  1H11 2H11 3H11 
CONECT      C6     4 C5   C1  1H6C 2H6C 
CONECT      C1     4 C6   C9   C8   C2  
CONECT      C9     4 C1  1H9C 2H9C 3H9C 
CONECT      C8     4 C1  1H8C 2H8C 3H8C 
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 1H14 2H14 3H14 
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 1H19 2H19 3H19 
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 1H26 2H26 3H26 
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 1H30 2H30 3H30 
CONECT      C31    4 C29  O2  1H31 2H31 
CONECT      O2     2 C31  H2  
CONECT      H1     1 O1  
CONECT      H5     1 C5  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      H7     1 C7  
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    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,
HETSYN   2 3ON 12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-
HETSYN   3 3ON 1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL
HETNAM     3ON (3R)-3-HYDROXY-8'-APOCAROTENOL
FORMUL      3ON    C30 H42 O2

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  1H4C 2H4C 
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  1H8C 2H8C 3H8C 
CONECT      N4     3 C5   C6   H4  
CONECT      O1     1 C5  
CONECT      C9     3 C6   C12  C13 
CONECT      C10    4 C7   N5  1H10 2H10 
CONECT      C11    4 C7   N5  1H11 2H11 
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 1H15 2H15 
CONECT      C16    3 N6   C14  H16 
CONECT      C17    4 O2   C19 1H17 2H17 
CONECT      C20    3 C14  O3   C23 
CONECT      C18    4 C15 1H18 2H18 3H18 
CONECT      C19    4 C17  C21 1H19 2H19 
CONECT      O3     2 C20  HA  
CONECT      C21    3 C19  C22  H21 
CONECT      C22    3 C21 1H22 2H22 
CONECT      C23    3 C20 1H23 2H23 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H3     1 N3  
CONECT      H7     1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      H4     1 N4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HA     1 O3  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
END
HET    3P4             61
HETSYN     3P4 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-
HETSYN   2 3P4 3-AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D)
HETSYN   3 3P4 PYRIMIDIN-7-ONE
HETNAM     3P4 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-
HETNAM   2 3P4 YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-
HETNAM   3 3P4 TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE
FORMUL      3P4    C23 H29 N6 O3

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 
xxCONECT      H10    1 O10 
CONECT      H17    1 C7A 
CONECT      H27    1 C7A 
CONECT      H16    1 C6A 
CONECT      H26    1 C6A 
CONECT      HC3    1 C3A 
CONECT      H12    1 C2A 
CONECT      H22    1 C2A 
CONECT      H11    1 C1A 
CONECT      H21    1 C1A 
CONECT      H15    1 C5A 
CONECT      H25    1 C5A 
CONECT      H14    1 C4A 
CONECT      H24    1 C4A 
END
HET    3PA             24
HETNAM     3PA 3-CYCLOPENTYL-PROPIONIC ACID
FORMUL      3PA    C8 H14 O2

RESIDUE   3PC     72
CONECT      C15    41H15 2H15 3H15  C14 
CONECT      C14    4 C15 1H14 2H14  C13 
CONECT      C13    4 C14 1H13 2H13  C12 
CONECT      C12    4 C13 1H12 2H12  C11 
CONECT      C11    4 C12 1H11 2H11  C10 
CONECT      C10    3 C11  O7   O6  
CONECT      O7     1 C10 
CONECT      O6     2 C10  C9  
CONECT      C9     4 O6  1H9  2H9   C8  
CONECT      C8     4 C9   H8   O5   C7  
CONECT      O5     2 C8   C16 
CONECT      C16    3 O5   O8   C17 
CONECT      O8     1 C16 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C7     4 C8  1H7  2H7   C6  
CONECT      C6     4 C7  1H6  2H6   P1  
CONECT      P1     4 C6   O2   O3   O1  
CONECT      O2     1 P1  
CONECT      O3     1 P1  
CONECT      O1     2 P1   C5  
CONECT      C5     4 O1  1H5  2H5   C4  
CONECT      C4     4 C5  1H4  2H4   N1  
CONECT      N1     4 C4   C1   C2   C3  
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      C2     4 N1  1H2  2H2  3H2  
CONECT      C3     4 N1  1H3  2H3  3H3  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H8     1 C8  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     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' 1H5' 2H5' 
CONECT      C4'    4 C5'  C3'  O4'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  N9   C2'  H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3'  P   
CONECT      N9     3 C1'  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
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'  O1   O1P  O2P 
CONECT      O1P    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      O1     1 P   
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
xxCONECT      H1P    1 O1P 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H5'    1 O5' 
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-
HETNAM   2 3PD DIHYDRO-6H-PURIN-6-ONE
FORMUL      3PD    C10 H14 N5 O7 P1

RESIDUE   3PE    133
CONECT      P      4 O11  O12  O14  O13 
CONECT      N      4 C12 1HN  2HN  3HN  
CONECT      O11    2 P    C1  
CONECT      O12    1 P   
CONECT      O13    2 P    C11 
CONECT      O14    1 P   
CONECT      C11    4 O13 1H11 2H11  C12 
CONECT      C12    4 N    C11 1H12 2H12 
CONECT      C1     4 O11  C2  1H1  2H1  
CONECT      C2     4 C1   C3   H2   O21 
CONECT      C3     4 C2   O31 1H3  2H3  
CONECT      O31    2 C3   C31 
CONECT      O32    1 C31 
CONECT      C31    3 O31  O32  C32 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C3A 1H39 2H39 
CONECT      C3A    4 C39  C3B 1H3A 2H3A 
CONECT      C3B    4 C3A  C3C 1H3B 2H3B 
CONECT      C3C    4 C3B  C3D 1H3C 2H3C 
CONECT      C3D    4 C3C  C3E 1H3D 2H3D 
CONECT      C3E    4 C3D  C3F 1H3E 2H3E 
CONECT      C3F    4 C3E  C3G 1H3F 2H3F 
CONECT      C3G    4 C3F  C3H 1H3G 2H3G 
CONECT      C3H    4 C3G  C3I 1H3H 2H3H 
CONECT      C3I    4 C3H 1H3I 2H3I 3H3I 
CONECT      O21    2 C2   C21 
CONECT      O22    1 C21 
CONECT      C21    3 O21  O22  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C2A 
CONECT      C2A    4 C29 1H2A 2H2A  C2B 
CONECT      C2B    4 C2A 1H2B 2H2B  C2C 
CONECT      C2C    4 C2B 1H2C 2H2C  C2D 
CONECT      C2D    4 C2C 1H2D 2H2D  C2E 
CONECT      C2E    4 C2D 1H2E 2H2E  C2F 
CONECT      C2F    4 C2E 1H2F 2H2F  C2G 
CONECT      C2G    4 C2F 1H2G 2H2G  C2H 
CONECT      C2H    4 C2G 1H2H 2H2H  C2I 
CONECT      C2I    4 C2H 1H2I 2H2I 3H2I 
CONECT     1H3I    1 C3I 
CONECT     2H3I    1 C3I 
CONECT     3H3I    1 C3I 
CONECT     1H3H    1 C3H 
CONECT     2H3H    1 C3H 
CONECT     1H3G    1 C3G 
CONECT     2H3G    1 C3G 
CONECT     1H3F    1 C3F 
CONECT     2H3F    1 C3F 
CONECT     1H3E    1 C3E 
CONECT     2H3E    1 C3E 
CONECT     1H3D    1 C3D 
CONECT     2H3D    1 C3D 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H2D    1 C2D 
CONECT     2H2D    1 C2D 
CONECT     1H2E    1 C2E 
CONECT     2H2E    1 C2E 
CONECT     1H2F    1 C2F 
CONECT     2H2F    1 C2F 
CONECT     1H2G    1 C2G 
CONECT     2H2G    1 C2G 
CONECT     1H2H    1 C2H 
CONECT     2H2H    1 C2H 
CONECT     1H2I    1 C2I 
CONECT     2H2I    1 C2I 
CONECT     3H2I    1 C2I 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
END
HET    3PE            133
HETSYN     3PE 3-SN-PHOSPHATIDYLETHANOLAMINE
HETNAM     3PE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
FORMUL      3PE    C41 H82 N1 O8 P1

RESIDUE   3PG     18
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   O3   H2  
CONECT      O3     2 C2   HO3 
CONECT      C3     4 C2   O1P 1H3  2H3  
CONECT      O1P    2 C3   P   
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      O2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P   4HOP 
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT     3HOP    1 O3P 
xxCONECT     4HOP    1 O4P 
END
HET    3PG             18
HETNAM     3PG 3-PHOSPHOGLYCERIC ACID
FORMUL      3PG    C3 H7 O7 P1

RESIDUE   3PH    124
CONECT      O13    2 H13  P   
CONECT      P      4 O13  O14  O12  O11 
CONECT      O14    1 P   
CONECT      O12    1 P   
CONECT      O11    2 P    C1  
CONECT      C1     4 O11 1H1  2H1   C2  
CONECT      C2     4 C1   H2   O21  C3  
CONECT      O21    2 C2   C21 
CONECT      C21    3 O21  O22  C22 
CONECT      O22    1 C21 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C2A 
CONECT      C2A    4 C29 1H2A 2H2A  C2B 
CONECT      C2B    4 C2A 1H2B 2H2B  C2C 
CONECT      C2C    4 C2B 1H2C 2H2C  C2D 
CONECT      C2D    4 C2C 1H2D 2H2D  C2E 
CONECT      C2E    4 C2D 1H2E 2H2E  C2F 
CONECT      C2F    4 C2E 1H2F 2H2F  C2G 
CONECT      C2G    4 C2F 1H2G 2H2G  C2H 
CONECT      C2H    4 C2G 1H2H 2H2H  C2I 
CONECT      C2I    4 C2H 1H2I 2H2I 3H2I 
CONECT      C3     4 C2  1H3  2H3   O31 
CONECT      O31    2 C3   C31 
CONECT      C31    3 O31  O32  C32 
CONECT      O32    1 C31 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  C39 
CONECT      C39    4 C38 1H39 2H39  C3A 
CONECT      C3A    4 C39 1H3A 2H3A  C3B 
CONECT      C3B    4 C3A 1H3B 2H3B  C3C 
CONECT      C3C    4 C3B 1H3C 2H3C  C3D 
CONECT      C3D    4 C3C 1H3D 2H3D  C3E 
CONECT      C3E    4 C3D 1H3E 2H3E  C3F 
CONECT      C3F    4 C3E 1H3F 2H3F  C3G 
CONECT      C3G    4 C3F 1H3G 2H3G  C3H 
CONECT      C3H    4 C3G 1H3H 2H3H  C3I 
CONECT      C3I    4 C3H 1H3I 2H3I 3H3I 
CONECT      H13    1 O13 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H2D    1 C2D 
CONECT     2H2D    1 C2D 
CONECT     1H2E    1 C2E 
CONECT     2H2E    1 C2E 
CONECT     1H2F    1 C2F 
CONECT     2H2F    1 C2F 
CONECT     1H2G    1 C2G 
CONECT     2H2G    1 C2G 
CONECT     1H2H    1 C2H 
CONECT     2H2H    1 C2H 
CONECT     1H2I    1 C2I 
CONECT     2H2I    1 C2I 
CONECT     3H2I    1 C2I 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H3D    1 C3D 
CONECT     2H3D    1 C3D 
CONECT     1H3E    1 C3E 
CONECT     2H3E    1 C3E 
CONECT     1H3F    1 C3F 
CONECT     2H3F    1 C3F 
CONECT     1H3G    1 C3G 
CONECT     2H3G    1 C3G 
CONECT     1H3H    1 C3H 
CONECT     2H3H    1 C3H 
CONECT     1H3I    1 C3I 
CONECT     2H3I    1 C3I 
CONECT     3H3I    1 C3I 
END
HET    3PH            124
HETSYN     3PH PHOSPHATIDIC ACID
HETNAM     3PH 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE
FORMUL      3PH    C39 H76 O8 P1 1-

RESIDUE   3PI     74
CONECT      C1     4 O1   C6   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 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   O13  O11  O12 
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  1H7  2H7  
CONECT      C8     4 C7   C9   O14  H8  
CONECT      C9     4 C8   O15 1H9  2H9  
CONECT      C10    4 C11  O16  O15  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    3 O14  O17  C15 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      O14    2 C8   C14 
CONECT      O15    2 C9   C10 
CONECT      O16    2 C10  H16 
CONECT      O17    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 C10 
CONECT      H16    1 O16 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      H11    1 O11 
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H5     1 C5  
xxCONECT      H52    1 O52 
xxCONECT      H53    1 O53 
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
xxCONECT      H32    1 O32 
xxCONECT      H33    1 O33 
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    3PI             74
HETNAM     3PI (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-
HETNAM   2 3PI 2,4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}
HETNAM   3 3PI PHOSPHORYL)OXY]METHYL}ETHYL BUTYRATE
FORMUL      3PI    C17 H35 O19 P3

RESIDUE   3PL     20
CONECT      C      3 CA   H    O   
CONECT      O      1 C   
CONECT      CA     4 C    CB  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   HD1  CE1 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CZ     3 CE1  HZ   CE2 
CONECT      CE2    3 CZ   HE2  CD2 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      HZ     1 CZ  
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      H      1 C   
END
HET    3PL             20
HETNAM     3PL 3-PHENYLPROPANAL
FORMUL      3PL    C9 H10 O1

RESIDUE   3PO     18
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA  HO5* 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     HO5*    1 O5* 
END
HET    3PO             18
HETNAM     3PO TRIPHOSPHATE
FORMUL      3PO    H5 O10 P3

RESIDUE   3PP     16
CONECT      CB     4 CG   P   1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
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     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
xxCONECT      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   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  1H3  2H3  
CONECT      O4     2 C3   HO4 
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    3PY             11
HETNAM     3PY 3-HYDROXYPYRUVIC ACID
FORMUL      3PY    C3 H4 O4

RESIDUE   3QC     48
CONECT      C1     3 C6   C2   C14 
CONECT      C2     4 C1   N3  1H2  2H2  
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 C17  C20  H19 
CONECT      C20    3 C19  O28  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      O28    2 C20  H28 
CONECT      C33    4 C14 1H33 2H33 3H33 
CONECT      N3     3 C2   C38  C4  
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 C4   C17  C6   H5  
CONECT      C6     3 C1   C11  C5  
CONECT      C17    3 C19  C5   C23 
CONECT      C23    3 C22  C17  H23 
CONECT      C29    4 C13 1H29 2H29 3H29 
CONECT      C38    3 N3   N39  O48 
CONECT      N39    3 C38  C40  C44 
CONECT      C40    4 N39 1H40 2H40 3H40 
CONECT      C44    4 N39 1H44 2H44 3H44 
CONECT      O48    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H19    1 C19 
CONECT      H28    1 O28 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
END
HET    3QC             48
HETNAM     3QC (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-
HETNAM   2 3QC DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE
FORMUL      3QC    C20 H24 N2 O2

RESIDUE   3SA     66
CONECT      C1X    4 C2X  H1X  O1X  O5X 
CONECT      C2X    4 C1X  C3X  H2X  O2X 
CONECT      C3X    4 C2X  C4X  H3X  O3X 
CONECT      C4X    4 C3X  O4X  H4X  C5X 
CONECT      C5X    4 C4X  O5X  H5X  C6X 
CONECT      C6X    4 C5X 1H6X 2H6X  O6X 
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  H1Y  O5Y 
CONECT      C2Y    4 C1Y  C3Y  H2Y  O2Y 
CONECT      C3Y    4 C2Y  C4Y  H3Y  O3Y 
CONECT      C4Y    4 C3Y  N4Y  H1   C5Y 
CONECT      C5Y    4 C4Y  O5Y  H5Y  C6Y 
CONECT      C6Y    4 C5Y 1H6Y 2H6Y 3H6Y 
CONECT      O2Y    2 C2Y  H3  
CONECT      O3Y    2 C3Y  H2  
CONECT      N4Y    3 C4Y  C1Z  H4Y 
CONECT      O5Y    2 C1Y  C5Y 
CONECT      C1Z    4 N4Y  C6Z  H1Z  C2Z 
CONECT      C2Z    4 C1Z  H2Z  O2Z  C3Z 
CONECT      O2Z    2 C2Z  H7  
CONECT      C3Z    4 C2Z  H3Z  O3Z  C4Z 
CONECT      O3Z    2 C3Z  H8  
CONECT      C4Z    4 C3Z  C5Z  H4Z  O4Z 
CONECT      O4Z    2 C4Z  H9  
CONECT      C5Z    3 C4Z  C7Z  C6Z 
CONECT      C6Z    3 C1Z  C5Z  H6Z 
CONECT      C7Z    4 C5Z  O7Z 1H7Z 2H7Z 
CONECT      O7Z    2 C7Z  H7Z 
CONECT      H7Z    1 O7Z 
CONECT     1H7Z    1 C7Z 
CONECT     2H7Z    1 C7Z 
CONECT      H6Z    1 C6Z 
CONECT      H1Z    1 C1Z 
CONECT      H4Y    1 N4Y 
CONECT      H1     1 C4Y 
CONECT      H3Y    1 C3Y 
CONECT      H2     1 O3Y 
CONECT      H2Y    1 C2Y 
CONECT      H3     1 O2Y 
CONECT      H1Y    1 C1Y 
CONECT      H5Y    1 C5Y 
CONECT     1H6Y    1 C6Y 
CONECT     2H6Y    1 C6Y 
CONECT     3H6Y    1 C6Y 
CONECT      H4X    1 C4X 
CONECT      H3X    1 C3X 
CONECT      H4     1 O3X 
CONECT      H2X    1 C2X 
CONECT      H5     1 O2X 
CONECT      H1X    1 C1X 
CONECT      H6     1 O1X 
CONECT      H5X    1 C5X 
CONECT     1H6X    1 C6X 
CONECT     2H6X    1 C6X 
CONECT      H6X    1 O6X 
CONECT      H2Z    1 C2Z 
CONECT      H7     1 O2Z 
CONECT      H3Z    1 C3Z 
CONECT      H8     1 O3Z 
CONECT      H4Z    1 C4Z 
CONECT      H9     1 O4Z 
END
HET    3SA             66
HETSYN     3SA 4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-
HETSYN   2 3SA (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-
HETSYN   3 3SA HEXOPYRANOSYL)-ALPHA-D-ERYTHRO-HEXOPYRANOSE
HETNAM     3SA ACARBOSE DERIVED TRISACCHARIDE
FORMUL      3SA    C19 H33 N1 O13

RESIDUE   3SL     16
CONECT      O11    2 H11  C1  
CONECT      C1     3 O11  O12  C2  
CONECT      O12    1 C1  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2  1H3  2H3   S   
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     1H3     1 C3  
CONECT     2H3     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   3SP     65
CONECT      C1     3 C2   S5   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C9   S5  
CONECT      S5     2 C1   C4  
CONECT      C6     3 C1   N7   N8  
CONECT      N7     2 C6   HN7 
CONECT      N8     3 C6  1HN8 2HN8 
CONECT      C9     4 C4   N10 1H9  2H9  
CONECT      N10    3 C9   C11 HN10 
CONECT      C11    3 N10  C13  O12 
CONECT      O12    1 C11 
CONECT      C13    4 C11  C14  N17  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  N17 1H16 2H16 
CONECT      N17    3 C13  C16  C18 
CONECT      C18    3 N17  C20  O19 
CONECT      O19    1 C18 
CONECT      C20    4 C18  N21  H20  C24 
CONECT      N21    3 C20  C22 HN21 
CONECT      C22    4 N21  C23 1H22 2H22 
CONECT      C23    3 C22  O31  O32 
CONECT      C24    4 C20 1H24 2H24  C25 
CONECT      C25    4 C24  H25  C26  C30 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C30 
CONECT      C30    4 C25  C29 1H30 2H30 
CONECT      O31    2 C23 HO31 
CONECT      O32    1 C23 
xxCONECT     HO31    1 O31 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     HN21    1 N21 
CONECT      H20    1 C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT     HN10    1 N10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HN7    1 N7  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
END
HET    3SP             65
HETNAM     3SP N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-
HETNAM   2 3SP AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE
FORMUL      3SP    C22 H33 N5 O4 S1

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  1HN3 2HN3 
CONECT      C5     3 C3   C7   H5  
CONECT      C7     3 C5   N1   H7  
CONECT      N1     3 C1   C7   C4  
CONECT      C4     4 N1   O2   C6   H4  
CONECT      C6     4 C4   S1  1H6  2H6  
CONECT      O2     2 C4   C2  
CONECT      C2     4 O2   C8   S1   H2  
CONECT      S1     2 C6   C2  
CONECT      C8     4 C2   O3  1H8  2H8  
CONECT      O3     2 C8   HO3 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2     1 C2  
CONECT     1H8     1 C8  
CONECT     2H8     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-
HETNAM   2 3TC YL]PYRIMIDIN-2(1H)-ONE
FORMUL      3TC    C8 H11 N3 O3 S1

RESIDUE   3TH     35
CONECT     CL      1 C2  
CONECT      C2     3CL    S10  C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C11  N7  
CONECT      N7     3 C6   C9   HN7 
CONECT      C9     3 C4   N7   S10 
CONECT      S10    2 C2   C9  
CONECT      C11    3 C6   N13  O12 
CONECT      O12    1 C11 
CONECT      N13    3 C11  C14 HN13 
CONECT      C14    4 N13  C23  H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    3 C15  C21  C17 
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 HN22  C23 
CONECT      C23    3 C14  N22  O24 
CONECT      O24    1 C23 
CONECT     HN22    1 N22 
CONECT      H14    1 C14 
CONECT     HN13    1 N13 
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      HN7    1 N7  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
END
HET    3TH             35
HETNAM     3TH 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-
HETNAM   2 3TH YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
FORMUL      3TH    C16 H12 N3 O2 CL1 S1

RESIDUE   3TL    130
CONECT      N1     3 C1   C11  HN1 
CONECT      C1     4 N1   C2   C3   H1  
CONECT      N2     3 C10  C19  HN2 
CONECT      C2     4 C1   C52  O1   H2  
CONECT      C3     4 C1   C4  1H3  2H3  
CONECT      C4     3 C3   C9   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      O1     2 C2   HO1 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      O2     1 C11 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C4   C8   H9  
CONECT      C10    4 N2   C11  C12  H10 
CONECT      C11    3 N1   O2   C10 
CONECT      C12    4 C10  CG1  CG2  H12 
CONECT      C13    3 C    C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      N4     3 C18  C31  HN4 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C    H17 
CONECT      O4     1 C19 
CONECT      C18    4 N4   C20  C19  H18 
CONECT      C19    3 N2   O4   C18 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      O58    1 C81 
CONECT      C81    3 O58  O59  N54 
CONECT      O59    2 C81  CA5 
CONECT      CA5    4 O59  C50 1HA5 2HA5 
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      N54    3 C81  C68 HN54 
CONECT      C68    4 N54  C69  C70  H68 
CONECT      C70    4 C68 1H70 2H70 3H70 
CONECT      C69    3 C68  O54  N52 
CONECT      O54    1 C69 
CONECT      N52    3 C69  C60 HN52 
CONECT      C60    4 N52  C62  C61  H60 
CONECT      C62    4 C60  CG6  CG5  H62 
CONECT      CG6    4 C62 1HG6 2HG6 3HG6 
CONECT      CG5    4 C62 1HG5 2HG5 3HG5 
CONECT      C61    3 C60  O52  N51 
CONECT      O52    1 C61 
CONECT      N51    3 C61  C51 HN51 
CONECT      C51    4 N51  C53  C52  H51 
CONECT      C53    4 C51  C54 1H53 2H53 
CONECT      C54    3 C53  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      C52    4 C2   C51  O51  H52 
CONECT      O51    2 C52 HO51 
CONECT      CG2    4 C12 1HG2 2HG2 3HG2 
CONECT      CG1    4 C12 1HG1 2HG1 3HG1 
CONECT      C31    3 N4   O8   O9  
CONECT      O8     1 C31 
CONECT      O9     2 C31  CA  
CONECT      CA     4 O9   C   1HA  2HA  
CONECT      C      3 C13  C17  CA  
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      HO1    1 O1  
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      H13    1 C13 
CONECT      H14    1 C14 
CONECT      HN4    1 N4  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
CONECT      H63    1 C63 
CONECT      H64    1 C64 
CONECT      H65    1 C65 
CONECT      H66    1 C66 
CONECT      H67    1 C67 
CONECT     HN54    1 N54 
CONECT      H68    1 C68 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
CONECT     3H70    1 C70 
CONECT     HN52    1 N52 
CONECT      H60    1 C60 
CONECT      H62    1 C62 
CONECT     1HG6    1 CG6 
CONECT     2HG6    1 CG6 
CONECT     3HG6    1 CG6 
CONECT     1HG5    1 CG5 
CONECT     2HG5    1 CG5 
CONECT     3HG5    1 CG5 
CONECT     HN51    1 N51 
CONECT      H51    1 C51 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H55    1 C55 
CONECT      H56    1 C56 
CONECT      H57    1 C57 
CONECT      H58    1 C58 
CONECT      H59    1 C59 
CONECT      H52    1 C52 
CONECT     HO51    1 O51 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
END
HET    3TL            130
HETNAM     3TL BENZYL (2S,5S,8S,9R,10R,11S,14S,17S)-8,11-DIBENZYL-9,
HETNAM   2 3TL 10-DIHYDROXY-5,14-DIISOPROPYL-3,6,13,16-TETRAOXO-4,7,
HETNAM   3 3TL 12,15-TETRAAZAOCTADECANE-2,17-DIYLDICARBAMATE
FORMUL      3TL    C50 H64 N6 O10

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  1HN6 2HN6 
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 1H37 2H37 3H37 
CONECT      C44    4 C1  1H44 2H44 3H44 
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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    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-
HETNAM   2 3TP OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
FORMUL      3TP    C17 H22 N4 O4 S1

RESIDUE   3TR     10
CONECT      N1     3 N2   C5   HN1 
CONECT      N2     2 N1   C3  
CONECT      C3     3 N2   N3A  N4  
CONECT      N4     2 C3   C5  
CONECT      C5     3 N1   N4   H5  
CONECT      N3A    3 C3  1H3A 2H3A 
CONECT     1H3A    1 N3A 
CONECT     2H3A    1 N3A 
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
END
HET    3TR             10
HETNAM     3TR 3-AMINO-1,2,4-TRIAZOLE
FORMUL      3TR    C2 H4 N4

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 1HT3 2HT3 
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      HA     1 CA  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      HNB    1 NB1 
CONECT      HB8    1 CT5 
CONECT      HB7    1 CT6 
CONECT      HB6    1 CT7 
CONECT      HB5    1 CT8 
CONECT      HB4    1 CT9 
CONECT      HN1    1 N   
CONECT      HB2    1 CB  
CONECT      HB1    1 CB  
CONECT      H      1 N   
CONECT      HD     1 O4  
CONECT     1HT3    1 CT3 
CONECT     2HT3    1 CT3 
xxCONECT      HXT    1 OXT 
END
HET    3TY             40
HETNAM     3TY 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-
HETNAM   2 3TY 1,4-DIEN-1-YL]-L-ALANINE
FORMUL      3TY    C16 H17 N3 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 1H51 2H51 
CONECT      C54    4 C51 1H54 2H54 3H54 
CONECT      C11    4 C36  C15  C35  C14 
CONECT      C15    4 C11  C44 1H15 2H15 
CONECT      C44    4 C15  N39 1H44 2H44 
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 1H23 2H23 3H23 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C14    3 C11  O46  O47 
CONECT      O47    2 C14  C50 
CONECT      C50    4 O47  C60 1H50 2H50 
CONECT      C60    4 C50 1H60 2H60 3H60 
CONECT      O46    1 C14 
CONECT      C35    4 C11  C2  1H35 2H35 
CONECT      C2     3 C35  C6   C5  
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     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      H39    1 N39 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN     1 N   
CONECT      H34    1 O34 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     3H60    1 C60 
END
HET    3UN             65
HETNAM     3UN (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-
HETNAM   2 3UN BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID
FORMUL      3UN    C21 H32 N2 O9 S1

RESIDUE   3YP     26
CONECT      CAF    4 CAC  CAK 1HAF 2HAF 
CONECT      CAC    4 CAF  CAD 1HAC 2HAC 
CONECT      CAD    4 CAC  CAG 1HAD 2HAD 
CONECT      CAG    4 CAD  CAK 1HAG 2HAG 
CONECT      CAK    4 CAF  CAG  CAH  HAK 
CONECT      CAH    4 CAK  CAE 1HAH 2HAH 
CONECT      CAE    4 CAH  CAJ 1HAE 2HAE 
CONECT      CAJ    3 CAE  NAI  OAA 
CONECT      OAA    1 CAJ 
CONECT      NAI    3 CAJ  OAB  HAI 
CONECT      OAB    2 NAI  HAB 
CONECT      HAB    1 OAB 
CONECT      HAI    1 NAI 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT      HAK    1 CAK 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
END
HET    3YP             26
HETNAM     3YP 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE
FORMUL      3YP    C8 H15 N1 O2

RESIDUE   406     73
CONECT      C1     3 C41  C2   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C11  C5  
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 1H11 2H11 
CONECT      N12    3 C11  C13  C16 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  N17  H15 
CONECT      C16    4 N12  C15 1H16 2H16 
CONECT      N17    3 C15  C18  C19 
CONECT      C18    4 N17 1H18 2H18 3H18 
CONECT      C19    4 N17 1H19 2H19 3H19 
CONECT      N20    2 C25  C21 
CONECT      C21    3 N20  N22  H21 
CONECT      N22    2 C21  C23 
CONECT      C23    3 N22  C24  H23 
CONECT      C24    3 C23  C26  C25 
CONECT      C25    3 N20  C24  H25 
CONECT      C26    3 C24  C31  N27 
CONECT      N27    2 C26  C28 
CONECT      C28    3 N27  N32  N29 
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  C39  C38 
CONECT      C38    3 N32  C33  C37 
CONECT      C39    4 C37 1H39 2H39 3H39 
CONECT      N40    3 C34  C41  H40 
CONECT      C41    3 C1   N40  O42 
CONECT      O42    1 C41 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    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-
HETNAM   3 406 (TRIFLUOROMETHYL)BENZAMIDE
FORMUL      406    C30 H31 N8 O1 F3

RESIDUE   412     37
CONECT      C01    3 C06  C02  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 1H07 2H07 
CONECT      C08    4 C07  N16 1H08 2H08 
CONECT      B      3 C04  O13  O10 
CONECT      O10    2 B    C11 
CONECT      C11    4 O10  C12  C14  H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      O13    2 B    C12 
CONECT      C14    4 C11  O15 1H14 2H14 
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 1H19 2H19 
CONECT      H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT      H16    1 N16 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT      H06    1 C06 
CONECT      H05    1 C05 
CONECT      H03    1 C03 
CONECT      H02    1 C02 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 O15 
END
HET    412             37
HETNAM     412 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)
HETNAM   2 412 PHENETHYL)GUANIDINE
FORMUL      412    C12 H18 N3 O3 B1

RESIDUE   413     69
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     1 C1  
CONECT      N1     3 C1  1H1N 2H1N 
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  1H15 2H15 3H15 
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 1H16 2H16 
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      H8     1 C8  
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H29    1 C29 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
xxCONECT      H40    1 O40 
CONECT      H3     1 N3  
CONECT      HA     1 C4  
CONECT      H6     1 C6  
CONECT      HB     1 C3  
CONECT      H7     1 C7  
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT      H14    1 C14 
CONECT      H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H22    1 C22 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
END
HET    413             69
HETNAM     413 (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-
HETNAM   2 413 CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC
HETNAM   3 413 ACID
FORMUL      413    C31 H29 N4 O5

RESIDUE   417     48
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   F37  C3  
CONECT      C3     3 C2   C9   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   F36 
CONECT      C6     3 C1   C5   F43 
CONECT      C9     4 C3   C14  C10  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13  N21  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C9   C13  N38  H14 
CONECT      N21    3 C12  C22  C26 
CONECT      C22    4 N21  C23 1H22 2H22 
CONECT      C23    4 C22  N24 1H23 2H23 
CONECT      N24    3 C23  C33  C25 
CONECT      C25    3 N24  N35  C26 
CONECT      C26    4 N21  C25 1H26 2H26 
CONECT      C33    3 N24  C39  N34 
CONECT      N34    2 C33  N35 
CONECT      N35    2 C25  N34 
CONECT      F36    1 C5  
CONECT      F37    1 C2  
CONECT      N38    3 C14 1H38 2H38 
CONECT      C39    4 C33  F41  F40  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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H38    1 N38 
CONECT     2H38    1 N38 
END
HET    417             48
HETNAM     417 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]
HETNAM   2 417 TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-
HETNAM   3 417 TRIFLUOROPHENYL)CYCLOHEXANAMINE
FORMUL      417    C18 H19 N5 F6

RESIDUE   418     84
CONECT      O6     2 HO6  C24 
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   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C5   H6   C1  
CONECT      C1     3 C2   C6   H1  
CONECT      C7     4 C5  1H7  2H7   C9  
CONECT      C9     4 C7   H9   N1   C11 
CONECT      N1     3 C9   HN1  C10 
CONECT      C10    3 N1   O4   O23 
CONECT      O4     1 C10 
CONECT      O23    2 C10  C40 
CONECT      C40    4 O23 1H40 2H40  C41 
CONECT      C41    3 C40  H41  C42 
CONECT      C42    3 C41 1H42 2H42 
CONECT      C11    3 C9   O8   N2  
CONECT      O8     1 C11 
CONECT      N2     3 C11  HN2  C12 
CONECT      C12    4 N2  1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C15 
CONECT      C15    4 C13 1H15 2H15  C14 
CONECT      C14    4 C15 1H14 2H14  O1  
CONECT      O1     2 C14  C32 
CONECT      C32    3 O1   C33  C37 
CONECT      C33    3 C32  H33  C34 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C34  H35  C36 
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 1H39 2H39 3H39 
CONECT      C26    3 N4   C27  C25 
CONECT      C27    3 C26  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  H29  C30 
CONECT      C30    3 C29  H30  C25 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      HN1    1 N1  
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      HN2    1 N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H13    1 O13 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
xxCONECT      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-
HETSYN   3 418 BUTYLOXY-(6-HYDROXY-BENZOIC ACID METHYL ESTER)
HETNAM     418 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-
HETNAM   2 418 PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-
HETNAM   3 418 6-HYDROXY-BENZOIC ACID METHYL ESTER
FORMUL      418    C34 H35 N3 O12

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   C25  C10 
CONECT      C10    3 C1   C9   H10 
CONECT      C11    3 C4   N12  N13 
CONECT      N12    3 C11 1H12 2H12 
CONECT      N13    2 C11  H13 
CONECT      N14    3 C7   C15  H14 
CONECT      C15    3 N14  O17  C16 
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  O24  C22 
CONECT      C22    3 C16  C21  C23 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      O24    2 C21  H24 
CONECT      C25    3 C9   O27  O26 
CONECT      O26    1 C25 
CONECT      O27    2 C25  C28 
CONECT      C28    4 O27 1H28 2H28 3H28 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H8     1 C8  
CONECT      H14    1 N14 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H24    1 O24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H10    1 C10 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H13    1 N13 
END
HET    421             47
HETSYN     421 METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-
HETSYN   2 421 METHYLBENZOYL)AMINO]-2-NAPHTHOATE
HETNAM     421 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-
HETNAM   2 421 NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER
FORMUL      421    C21 H19 N3 O4

RESIDUE   422     53
CONECT      C1     3 C6   C7   C2  
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  N18  C15 
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  1H7  2H7  
CONECT      N2     3 C7   C8   C9  
CONECT      C8     4 N2   C13 1H8  2H8  
CONECT      C9     4 N2   C10 1H9  2H9  
CONECT      C10    4 C9   C17 1H10 2H10 
CONECT      C13    4 C8   C17 1H13 2H13 
CONECT      C17    4 C10  C13  C18  H17 
CONECT      C18    4 C17  N3  1H18 2H18 
CONECT      N3     3 C18 1HN3 2HN3 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    422             53
HETNAM     422 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-
HETNAM   2 422 2-YL)-1H-INDAZOLE-6-CARBONITRILE
FORMUL      422    C23 H24 N6

RESIDUE   426     51
CONECT      N18    2 H18  C17 
CONECT      C17    3 N18  N19  C4  
CONECT      N19    3 C17 1H19 2H19 
CONECT      C4     3 C17  C5   C3  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C10  C1  
CONECT      C10    3 C6   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  C13  C20 
CONECT      C13    3 C12  H13  C1  
CONECT      C1     3 C6   C13  C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C4   C2   H3  
CONECT      C20    3 C12  O23  N21 
CONECT      O23    1 C20 
CONECT      N21    3 C20  H21  C22 
CONECT      C22    3 N21  C28  C24 
CONECT      C28    3 C22  H28  C27 
CONECT      C27    3 C28  H27  C26 
CONECT      C26    3 C27  H26  C25 
CONECT      C25    3 C26  O33  C24 
CONECT      O33    2 C25  C34 
CONECT      C34    4 O33  H34  C38  C35 
CONECT      C38    4 C34 1H38 2H38  C37 
CONECT      C37    4 C38 1H37 2H37  C36 
CONECT      C36    4 C37 1H36 2H36  C35 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C24    3 C22  C25  H24 
CONECT      H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    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     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H24    1 C24 
END
HET    426             51
HETSYN     426 6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2-
HETSYN   2 426 NAPHTHALENECARBOXAMIDINE
HETNAM     426 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)
HETNAM   2 426 PHENYL]-2-NAPHTHAMIDE
FORMUL      426    C23 H23 N3 O2

RESIDUE   427     31
CONECT      C01    3 C06  C02  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  O13  O10 
CONECT      O10    2 B    C11 
CONECT      C11    4 O10  C12  C14  H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      O13    2 B    C12 
CONECT      C14    4 C11  O15 1H14 2H14 
CONECT      O15    2 C14  H15 
CONECT      N16    2 C08  H16 
CONECT      N17    3 C08 1H17 2H17 
CONECT      H16    1 N16 
CONECT     1H17    1 N17 
CONECT     2H17    1 N17 
CONECT      H07    1 N07 
CONECT      H06    1 C06 
CONECT      H05    1 C05 
CONECT      H03    1 C03 
CONECT      H02    1 C02 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 O15 
END
HET    427             31
HETNAM     427 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)
HETNAM   2 427 PHENYL)GUANIDINE
FORMUL      427    C10 H14 N3 O3 B1

RESIDUE   429     67
CONECT      C1     3 C6   C2   O2  
CONECT      C2     3 C1   O5   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C1   C5   H6  
CONECT      O5     2 C2   C8  
CONECT      C9     4 C7   H9   N1   C11 
CONECT      N1     3 C9   HN1  C10 
CONECT      C10    3 N1   O4   C23 
CONECT      C11    3 C9   O8   N2  
CONECT      N2     3 C11  HN2  C12 
CONECT      C12    4 N2  1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C15 
CONECT      C14    4 C15 1H14 2H14  O1  
CONECT      C15    4 C13  C14 1H15 2H15 
CONECT      O1     2 C14  C32 
CONECT      O4     1 C10 
CONECT      C23    4 C10 1H23 2H23 3H23 
CONECT      C8     4 O5   C24 1H8  2H8  
CONECT      O8     1 C11 
CONECT      C7     4 C5   C9  1H7  2H7  
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  H33  C34 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C34  H35  C36 
CONECT      C36    3 C35  O13  C37 
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 1H39 2H39 3H39 
CONECT      O13    2 C36  H13 
CONECT      O2     2 C1   HO2 
xxCONECT      HO6    1 O6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      HO2    1 O2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      HN1    1 N1  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      HN2    1 N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H13    1 O13 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
END
HET    429             67
HETSYN     429 COMPOUND 20
HETNAM     429 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-
HETNAM   2 429 PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID
HETNAM   3 429 METHYL ESTER
FORMUL      429    C25 H30 N2 O10

RESIDUE   42B     17
CONECT      N1     3 C6  1H1N 2H1N 
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  1H5C 2H5C 
CONECT      C6     4 N1   C5  1H6C 2H6C 
CONECT      O31    2 C3   HO' 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H4     1 C4  
CONECT      HA     1 O4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      HO'    1 O31 
END
HET    42B             17
HETNAM     42B 4-AMINO-2-HYDROXYBUTANOIC ACID
FORMUL      42B    C4 H9 N1 O3

RESIDUE   433     66
CONECT      C1A    3 O1C  O1B  C1D 
CONECT      O1C    1 C1A 
CONECT      O1B    2 C1A 1HOB 
CONECT      C1D    4 C1A  C1X  C1Y  O1E 
CONECT      C1X    4 C1D 1H1X 2H1X 3H1X 
CONECT      C1Y    4 C1D 1H1Y 2H1Y 3H1Y 
CONECT      O1E    2 C1D  C1F 
CONECT      C1F    3 O1E  C1G  C1H 
CONECT      C1G    3 C1F  C1I 1H1G 
CONECT      C1I    3 C1G  C1K 1H1I 
CONECT      C1K    3 C1I  C1J  C1L 
CONECT      C1J    3 C1K  C1H 1H1J 
CONECT      C1H    3 C1F  C1J 1H1H 
CONECT      C1L    4 C1K  C1M 1H1L 2H1L 
CONECT      C1M    4 C1L  C1N 1H1M 2H1M 
CONECT      C1N    4 C1M  N2B 1H1N 2H1N 
CONECT      N2B    3 C1N  C2C  C2A 
CONECT      C2C    4 N2B  C2D 1H2C 2H2C 
CONECT      C2A    3 N2B  O2A  N3A 
CONECT      O2A    1 C2A 
CONECT      N3A    3 C2A  C3B 1HN3 
CONECT      C3B    3 N3A  C3C  C3D 
CONECT      C3C    3 C3B  C3E 1H3C 
CONECT      C3E    3 C3C  C3G 1H3E 
CONECT      C3G    3 C3E  C3F 1H3G 
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 1H2D 2H2D 
CONECT      C2E    3 C2D  C2F  C2G 
CONECT      C2F    3 C2E CL2F  C2H 
CONECT     CL2F    1 C2F 
CONECT      C2H    3 C2F  C2J 1H2H 
CONECT      C2J    3 C2H  C2I 1H2J 
CONECT      C2I    3 C2J  C2G 1H2I 
CONECT      C2G    3 C2E  C2I  F2G 
CONECT      F2G    1 C2G 
CONECT     1HOB    1 O1B 
CONECT     1H1Y    1 C1Y 
CONECT     2H1Y    1 C1Y 
CONECT     3H1Y    1 C1Y 
CONECT     1H1X    1 C1X 
CONECT     2H1X    1 C1X 
CONECT     3H1X    1 C1X 
CONECT     1H1H    1 C1H 
CONECT     1H1J    1 C1J 
CONECT     1H1G    1 C1G 
CONECT     1H1I    1 C1I 
CONECT     1H1L    1 C1L 
CONECT     2H1L    1 C1L 
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     1H1N    1 C1N 
CONECT     2H1N    1 C1N 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H2D    1 C2D 
CONECT     2H2D    1 C2D 
CONECT     1H2I    1 C2I 
CONECT     1H2J    1 C2J 
CONECT     1H2H    1 C2H 
CONECT     1H3G    1 C3G 
CONECT     1H3E    1 C3E 
CONECT     1H3C    1 C3C 
CONECT     1HN3    1 N3A 
END
HET    433             66
HETSYN     433 GW2433
HETNAM     433 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,
HETNAM   2 433 3-DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-
HETNAM   3 433 PROPIONIC ACID
FORMUL      433    C28 H28 N2 O4 CL3 F1

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 1H3  2H3  3H3  
CONECT     CL1     1 C51 
CONECT     CL2     1 C53 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H15    1 C15 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H49    1 C49 
CONECT      H55    1 C55 
CONECT      H57    1 C57 
CONECT      H30    1 N30 
CONECT      H33    1 C33 
CONECT      H35    1 C35 
CONECT      H39    1 C39 
CONECT      H41    1 C41 
CONECT      H47    1 C47 
xxCONECT      H26    1 O26 
END
HET    434             60
HETSYN     434 BILH 434
HETNAM     434 SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-
HETNAM   2 434 AMINO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-
HETNAM   3 434 TETRAHYDROFURAN-2,2'-5-METHYL-INDAN-1,3-DIONE]
FORMUL      434    C29 H19 N3 O6 CL2 S1

RESIDUE   43A     41
CONECT      C1     3 C6   C2   O7  
CONECT      C2     3 C1   O8   C3  
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  1H9  2H9  3H9  
CONECT      C10    3 C4   C15  C11 
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  O19  C18 
CONECT      C18    3 C13  C17  C20 
CONECT      O19    1 C17 
CONECT      C20    3 C18  C21  H20 
CONECT      C21    3 C20  C25  N22 
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO7    1 O7  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H11    1 C11 
CONECT      H16    1 N16 
CONECT      H20    1 C20 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H22    1 N22 
END
HET    43A             41
HETNAM     43A (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-
HETNAM   2 43A YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE
FORMUL      43A    C20 H16 N2 O3

RESIDUE   43B     78
CONECT      C8     4 C9   HD1  HD2  C4  
CONECT      C9     4 C8   C10  HE1  HE2 
CONECT      C10    3 C9   S11  N14 
CONECT      S11    2 C10  C12 
CONECT      C12    3 S11  C18  C13 
CONECT      C13    3 C12  N14  C15 
CONECT      N14    2 C10  C13 
CONECT      C15    3 C13  C16  HF  
CONECT      C16    3 C15  C19  C17 
CONECT      C17    3 C16  HG   C18 
CONECT      C18    3 C12  C17  HH  
CONECT      C19    3 C16  C24  C20 
CONECT      C20    3 C19  HI1  C21 
CONECT      C21    3 C20  C22  HJ1 
CONECT      C22    3 C21  C25  C23 
CONECT      C23    3 C22  HJ2  C24 
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  N40  C35 
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  H40  C41 
CONECT      C41    4 N40  HN1  HN2  C42 
CONECT      C42    4 C41  HO1  HO2  S43 
CONECT      S43    2 C42  C44 
CONECT      C44    3 S43  C49  C45 
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 C6   HA   C2  
CONECT      C2     3 C1   HB1  C3  
CONECT      C3     3 C2   C4   HC1 
CONECT      C4     3 C8   C3   C5  
CONECT      C5     3 C4   HC2  C6  
CONECT      C6     3 C1   C5   HB2 
CONECT      H40    1 N40 
CONECT      HK     1 C32 
CONECT      HM     1 C36 
CONECT      HL     1 C35 
CONECT      H26    1 N26 
CONECT      HJ2    1 C23 
CONECT      HI2    1 C24 
CONECT      HI1    1 C20 
CONECT      HJ1    1 C21 
CONECT      HG     1 C17 
CONECT      HH     1 C18 
CONECT      HF     1 C15 
CONECT      HE1    1 C9  
CONECT      HE2    1 C9  
CONECT      HD1    1 C8  
CONECT      HD2    1 C8  
CONECT      HC2    1 C5  
CONECT      HB2    1 C6  
CONECT      HA     1 C1  
CONECT      HB1    1 C2  
CONECT      HC1    1 C3  
CONECT      HN1    1 C41 
CONECT      HN2    1 C41 
CONECT      HO1    1 C42 
CONECT      HO2    1 C42 
CONECT      HP2    1 C49 
CONECT      HQ2    1 C48 
CONECT      HR     1 C47 
CONECT      HQ1    1 C46 
CONECT      HP1    1 C45 
END
HET    43B             78
HETNAM     43B 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]
HETNAM   2 43B BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}
HETNAM   3 43B BENZENESULFONAMIDE
FORMUL      43B    C36 H30 N4 O5 S3

RESIDUE   43P     34
CONECT      OAQ    2 HAQ  CAF 
CONECT      CAF    3 OAQ  CAC  CAJ 
CONECT      CAJ    3 CAF  CAL  HAJ 
CONECT      CAL    3 CAJ  CAM  OAR 
CONECT      OAR    2 CAL  HAR 
CONECT      CAM    3 CAL  CAG  CAS 
CONECT      CAS    4 CAM 1HAS 2HAS  CAT 
CONECT      CAT    4 CAS 1HAT 2HAT 3HAT 
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  HAI  CAK 
CONECT      CAK    3 NAI  HAK  CAA 
CONECT      CAA    3 CAB  CAK  CAD 
CONECT      CAD    3 CAA  CAP  NAH 
CONECT      CAP    3 CAD  HAP  NAN 
CONECT      NAN    3 CAP  HAN  CAO 
CONECT      CAO    3 NAN  HAO  NAH 
CONECT      NAH    2 CAD  CAO 
CONECT      HAQ    1 OAQ 
CONECT      HAG    1 CAG 
CONECT      HAR    1 OAR 
CONECT      HAJ    1 CAJ 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     3HAT    1 CAT 
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)-
HETNAM   2 43P 1H-PYRAZOLE
FORMUL      43P    C14 H14 N4 O2

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  1H7  2H7  
CONECT      C5     3 C7   C4   C6  
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   O4   C1  
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  O    C15 
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 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  C32  C36 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H4     1 C4  
CONECT      H12    1 C12 
CONECT      HO     1 O   
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      HO1    1 O1  
CONECT      H28    1 N28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H6     1 C6  
END
HET    442             54
HETSYN     442 [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-
HETSYN   2 442 PHENOXY)-PHENYL]-ACETIC ACID
HETNAM     442 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)
HETNAM   2 442 AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL
FORMUL      442    C23 H23 N1 O5 BR2

RESIDUE   444     43
CONECT      O13    1 S12 
CONECT      S12    4 O13  N15  O14  C01 
CONECT      O14    1 S12 
CONECT      C01    3 S12  C06  C02 
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  C23  C16 
CONECT      C16    4 N15 1H16 2H16  C19 
CONECT      C19    4 C16  F22  F21  F20 
CONECT      F22    1 C19 
CONECT      F21    1 C19 
CONECT      F20    1 C19 
CONECT      C23    3 N15  C28  C24 
CONECT      C24    3 C23  H24  C25 
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  O42  C34  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      H42    1 O42 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H06    1 C06 
CONECT      H05    1 C05 
CONECT      H04    1 C04 
CONECT      H03    1 C03 
CONECT      H02    1 C02 
END
HET    444             43
HETNAM     444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-
HETNAM   2 444 HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}
HETNAM   3 444 BENZENESULFONAMIDE
FORMUL      444    C17 H12 N1 O3 F9 S1

RESIDUE   44B     30
CONECT      F35    1 C34 
CONECT      C34    4 F35  C33  F37  F36 
CONECT      F37    1 C34 
CONECT      F36    1 C34 
CONECT      C33    4 C34  O42  C26  C38 
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  C25  C27 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C23  H28 
CONECT      C25    3 C26  H25  C24 
CONECT      C24    3 C25  H24  C23 
CONECT      C23    3 C28  C24  N15 
CONECT      N15    3 C23  H15  C16 
CONECT      C16    4 N15 1H16 2H16  C19 
CONECT      C19    4 C16  F22  F21  F20 
CONECT      F22    1 C19 
CONECT      F21    1 C19 
CONECT      F20    1 C19 
CONECT      H42    1 O42 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H15    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
END
HET    44B             30
HETNAM     44B 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)
HETNAM   2 44B AMINO]PHENYL}PROPAN-2-OL
FORMUL      44B    C11 H8 N1 O1 F9

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   C12  C8  
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 1H17 2H17 
CONECT      C18    4 C17  C20 1H18 2H18 
CONECT      C19    4 C20  O21 1H19 2H19 
CONECT      C20    4 C18  C19 1H20 2H20 
CONECT      O21    2 C19  C22 
CONECT      C22    3 O21  C27  C23 
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 
xxCONECT      H14    1 O14 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H28    1 N28 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
xxCONECT      H37    1 O37 
END
HET    44C             64
HETNAM     44C 4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-
HETNAM   2 44C BIPHENYL-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  1HC8 2HC8 
CONECT      C9     4 C8   C10  C13  O9  
CONECT      C10    4 C9   C19 1H10 2H10 
CONECT      C11    3 C18  C19  O11 
CONECT      C12    3 C15  C18  O12 
CONECT      C13    3 C9   C14  O13 
CONECT      C14    4 C13  O14 1H14 2H14 
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   C1* 
CONECT      O9     2 C9   HO9 
CONECT      O11    2 C11  H11 
CONECT      O12    1 C12 
CONECT      O13    1 C13 
CONECT      O14    2 C14  H14 
CONECT      C1*    4 O7   C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H6* 2H6* 3H6* 
CONECT      O3*    2 C3* OH3* 
CONECT      O4*    2 C4*  C1' 
CONECT      O5*    2 C1*  C5* 
CONECT      C1'    4 O4*  C2'  O5'  H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
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' 1H6' 2H6' 3H6' 
CONECT      O4'    2 C4' OH4' 
CONECT      O5'    2 C1'  C5' 
CONECT      N3'    3 C3' 1H3' 2H3' 
CONECT      H14    1 O14 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HO9    1 O9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT      H11    1 O11 
CONECT      HC7    1 C7  
CONECT      HO6    1 O6  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     OH3*    1 O3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    1 C6' 
CONECT     OH4'    1 O4' 
CONECT     1H3'    1 N3' 
CONECT     2H3'    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-
HETNAM   2 44D YLOXY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,
HETNAM   3 44D 9,11-TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-
HETNAM   4 44D TETRAHYDRO-NAPHTHACENE-5,12-DIONE
FORMUL      44D    C32 H37 N1 O13

RESIDUE   450     78
CONECT      C1     4 N2   N7   O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      N2     3 C1   C2   C3  
CONECT      C2     4 N2   C20 1H2  2H2  
CONECT      C3     4 N2   C4   C31  H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C5   N7   C61  H6  
CONECT      N7     3 C1   C6   C7  
CONECT      C7     4 N7   C70 1H7  2H7  
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  C29  N29 
CONECT      N29    3 C28 1HN2 2HN2 
CONECT      C29    3 C20  C28  H29 
CONECT      C31    4 C3   C32 1H31 2H31 
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 1H61 2H61 
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  C77  N79 
CONECT      N79    3 C72 1HN7 2HN7 
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     1H2     1 C2  
CONECT     2H2     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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1HN2    1 N29 
CONECT     2HN2    1 N29 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H61    1 C61 
CONECT     2H61    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     1HN7    1 N79 
CONECT     2HN7    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-
HETNAM   2 450 BIS(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-
HETNAM   3 450 BIA(PHENYLMETHYL)-2H-1,3-DIAZEPINONE
FORMUL      450    C33 H38 N4 O3

RESIDUE   458     39
CONECT      CAK    4 CAL  CAJ 1HAK 2HAK 
CONECT      CAJ    4 CAK  CAO  CAI  HAJ 
CONECT      CAO    3 CAJ  CAQ  CAR 
CONECT      CAR    4 CAO 1HAR 2HAR 3HAR 
CONECT      CAQ    3 CAO  CAP  HAQ 
CONECT      CAP    4 CAQ  CAL 1HAP 2HAP 
CONECT      CAL    4 CAK  CAP  CAT  CAM 
CONECT      CAT    4 CAL  OAU 1HAT 2HAT 
CONECT      OAU    2 CAT  HAU 
CONECT      CAM    4 CAL  OAH 1HAM 2HAM 
CONECT      OAH    2 CAM  CAI 
CONECT      CAI    4 CAJ  OAH  CAD  HAI 
CONECT      CAD    3 CAI  CAE  CAC 
CONECT      CAC    3 CAD  CAB  HAC 
CONECT      CAB    3 CAC  CAA  HAB 
CONECT      CAA    3 CAB  CAF  OAG 
CONECT      OAG    2 CAA  HAG 
CONECT      CAF    3 CAA  CAE  HAF 
CONECT      CAE    3 CAD  CAF  HAE 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT      HAJ    1 CAJ 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     3HAR    1 CAR 
CONECT      HAQ    1 CAQ 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT      HAU    1 OAU 
CONECT     1HAM    1 CAM 
CONECT     2HAM    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-
HETNAM   2 458 OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
FORMUL      458    C16 H20 O3

RESIDUE   459     44
CONECT      CAT    4 CAK 1HAT 2HAT 3HAT 
CONECT      CAK    4 CAT  CAJ  CAL  HAK 
CONECT      CAJ    4 CAK  CAI  CAN  HAJ 
CONECT      CAN    4 CAJ  CAQ  CAP  HAN 
CONECT      CAQ    4 CAN 1HAQ 2HAQ 3HAQ 
CONECT      CAP    4 CAN  CAO 1HAP 2HAP 
CONECT      CAO    4 CAP  CAL 1HAO 2HAO 
CONECT      CAL    4 CAK  CAO  CAR  CAM 
CONECT      CAR    4 CAL  OAS 1HAR 2HAR 
CONECT      OAS    2 CAR  HAS 
CONECT      CAM    4 CAL  OAH 1HAM 2HAM 
CONECT      OAH    2 CAM  CAI 
CONECT      CAI    4 CAJ  OAH  CAD  HAI 
CONECT      CAD    3 CAI  CAE  CAC 
CONECT      CAC    3 CAD  CAB  HAC 
CONECT      CAB    3 CAC  CAA  HAB 
CONECT      CAA    3 CAB  CAF  OAG 
CONECT      OAG    2 CAA  HAG 
CONECT      CAF    3 CAA  CAE  HAF 
CONECT      CAE    3 CAD  CAF  HAE 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     3HAQ    1 CAQ 
CONECT      HAN    1 CAN 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT      HAS    1 OAS 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
CONECT      HAK    1 CAK 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     3HAT    1 CAT 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT      HAG    1 OAG 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
END
HET    459             44
HETNAM     459 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-
HETNAM   2 459 OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
FORMUL      459    C17 H24 O3

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  H34  C14 
CONECT      C14    3 C13  H33  C15 
CONECT      C15    3 C14  H36  C16 
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  H37  C21 
CONECT      C21    4 N20  H38  H39  C22 
CONECT      C22    3 C21  C29  C23 
CONECT      C23    3 C22  C24  H42 
CONECT      C24    3 C23  C26 CL1  
CONECT     CL1     1 C24 
CONECT      C26    3 C24  C27  H41 
CONECT      C27    3 C26  C29 CL2  
CONECT     CL2     1 C27 
CONECT      C29    3 C22  C27  H40 
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      H40    1 C29 
CONECT      H41    1 C26 
CONECT      H42    1 C23 
CONECT      H30    1 N1  
CONECT      H31    1 N1  
END
HET    45P             42
HETNAM     45P 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-
HETNAM   2 45P 2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE
FORMUL      45P    C18 H13 N7 O2 CL2

RESIDUE   460     37
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   N7   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C8   N7  
CONECT      N7     2 C2   C6  
CONECT      C8     3 C6   C13  N9  
CONECT      N9     3 C8   HN9  N10 
CONECT      N10    3 N9   H10  C12 
CONECT      C12    4 N10 1H12 2H12  C13 
CONECT      C13    3 C8   C12  C14 
CONECT      C14    3 C13  N23  C15 
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      HN9    1 N9  
CONECT      H10    1 N10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    460             37
HETSYN     460 NAPHTHYRIDINE INHIBITOR
HETNAM     460 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-
HETNAM   2 460 YL]-1,5-NAPHTHYRIDINE
FORMUL      460    C17 H15 N5

RESIDUE   464     67
CONECT      C38    4 N37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  N37 1H42 2H42 
CONECT      N37    3 C38  C42  C36 
CONECT      C36    4 N37  C35 1H36 2H36 
CONECT      C35    4 C36  N33 1H35 2H35 
CONECT      N33    3 C35  C31 HN33 
CONECT      C31    3 N33  C29  O32 
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  1H18 2H18 
CONECT      C4     3 C18  C6   C2  
CONECT      C6     3 C4   C5   C7  
CONECT      C7     3 C6   C8   H7  
CONECT      C2     3 C4   N1   O3  
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 1H14 2H14 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT     HN11    1 N11 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
END
HET    464             67
HETNAM     464 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}
HETNAM   2 464 METHYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)
HETNAM   3 464 BENZAMIDE
FORMUL      464    C28 H30 N6 O3

RESIDUE   468     46
CONECT      C1     4 C6   H8   H1   C2  
CONECT      C2     4 C1   C3   H2   H10 
CONECT      C3     4 C2   N11  H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4   H4   H5   C6  
CONECT      C6     4 C1   C5   H7   H6  
CONECT      C7     3 N11  O15  C8  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C12  H9   C10 
CONECT      C10    4 C9  1H10 2H10  N11 
CONECT      N11    3 C3   C7   C10 
CONECT      C12    3 C9   N13  O14 
CONECT      N13    3 C12 HN13  C15 
CONECT      O14    1 C12 
CONECT      O15    1 C7  
CONECT      C15    3 N13  C16  C20 
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 1H23 2H23 3H23 
CONECT     CL1     1 C17 
CONECT     HN13    1 N13 
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    468             46
HETNAM     468 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-
HETNAM   2 468 OXOPYRROLIDINE-3-CARBOXAMIDE
FORMUL      468    C18 H23 N2 O2 CL1

RESIDUE   46D     51
CONECT      O6A    2 H6A  C6  
CONECT      C6     3 O6A  O6B  C5  
CONECT      O6B    1 C6  
CONECT      C5     4 C6   H5   O5   C4  
CONECT      O5     2 C5   C1  
CONECT      C1     4 O5   H1   O1   C2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C5   C3   H4   OP1 
CONECT      OP1    2 C4   CP1 
CONECT      CP1    4 OP1  HP1  OP5  CP2 
CONECT      OP5    2 CP1  CP5 
CONECT      CP5    4 OP5  HP5  CP6  CP4 
CONECT      CP6    4 CP5 1HP6 2HP6  OP6 
CONECT      OP6    2 CP6  CP7 
CONECT      CP7    4 OP6  OP4  CP9  CP8 
CONECT      CP9    3 CP7  OP7  OP8 
CONECT      OP7    1 CP9 
CONECT      OP8    2 CP9  HP8 
CONECT      CP8    4 CP7 1HP8 2HP8 3HP8 
CONECT      OP4    2 CP7  CP4 
CONECT      CP4    4 CP5  OP4  HP4  CP3 
CONECT      CP3    4 CP4  HP3  OP3  CP2 
CONECT      OP3    2 CP3  H6  
CONECT      CP2    4 CP1  CP3  HP2  OP2 
CONECT      OP2    2 CP2  H7  
CONECT      O1     2 C1   HO1 
CONECT      H6A    1 O6A 
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      HP1    1 CP1 
CONECT      HP5    1 CP5 
CONECT     1HP6    1 CP6 
CONECT     2HP6    1 CP6 
CONECT      HP4    1 CP4 
CONECT      HP3    1 CP3 
CONECT      H6     1 OP3 
CONECT      HP2    1 CP2 
CONECT      H7     1 OP2 
xxCONECT      HP8    1 OP8 
CONECT     1HP8    1 CP8 
CONECT     2HP8    1 CP8 
CONECT     3HP8    1 CP8 
END
HET    46D             51
HETSYN     46D 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA
HETSYN   2 46D -D-GLUCURONIC ACID
HETNAM     46D (4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,
HETNAM   2 46D 5,6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-
HETNAM   3 46D DIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-
HETNAM   4 46D CARBOXYLIC ACID)
FORMUL      46D    C15 H22 O14

RESIDUE   46M     31
CONECT      O3     2 C3   HO3 
CONECT      C3     4 O3   C2   H3   C4  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   C7  
CONECT      C7     4 O4   C9   O6   C8  
CONECT      C9     3 C7   O7   O8  
CONECT      O7     2 C9   HO7 
CONECT      O8     1 C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      O6     2 C7   C6  
CONECT      C6     4 O6  1H6  2H6   C5  
CONECT      C5     4 C4   C6   H5   O5  
CONECT      O5     2 C5   C1  
CONECT      C1     4 O5   H1   O1   C2  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C3   C1   H2   O2  
CONECT      O2     2 C2   HO2 
xxCONECT      HO7    1 O7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
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     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
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-
HETNAM   2 46M METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID
FORMUL      46M    C9 H14 O8

RESIDUE   471     81
CONECT      N      3 CA   C1A  HN  
CONECT      CA     4 N    CB   C4A  HCA 
CONECT      CB     4 CA   CG  1HB  2HB  
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 1H1B 2H1B 3HIB 
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 1H3E 2H3E 3H3E 
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 1H3A 2H3A 
CONECT      C3B    4 C3C  C3A 1H3B 2H3B 
CONECT      C4A    4 CA   N4B 1H4A 2H4A 
CONECT      N4B    3 C4A  C4C HN4B 
CONECT      C4C    3 N4B  O4C  C4D 
CONECT      O4C    1 C4C 
CONECT      C4D    4 C4C  C4E 1H4D 2H4D 
CONECT      C4E    4 C4D 1H4E 2H4E 3H4E 
CONECT     HC3M    1 C3M 
CONECT     HC3L    1 C3L 
CONECT     HC3J    1 C3J 
CONECT     HC3K    1 C3K 
CONECT     HC3N    1 C3N 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H3E    1 C3E 
CONECT     2H3E    1 C3E 
CONECT     3H3E    1 C3E 
CONECT     HCE1    1 CE1 
CONECT     HCD1    1 CD1 
CONECT     HCE2    1 CE2 
CONECT     HCD2    1 CD2 
CONECT     HC1J    1 C1J 
CONECT     HC1I    1 C1I 
CONECT     HC1L    1 C1L 
CONECT     HC1M    1 C1M 
CONECT     HC1F    1 C1F 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     3HIB    1 C1B 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H4E    1 C4E 
CONECT     2H4E    1 C4E 
CONECT     3H4E    1 C4E 
CONECT     1H4D    1 C4D 
CONECT     2H4D    1 C4D 
CONECT      HCA    1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     HN4B    1 N4B 
CONECT      HN     1 N   
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-
HETNAM   3 471 1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE
FORMUL      471    C35 H36 N3 O4 F3

RESIDUE   478     70
CONECT      C1     4 C4   O6  1H1  2H1  
CONECT      C2     4 C4   C25 1H2  2H2  
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  1H7  2H7  
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  1H14 2H14 
CONECT      C15    4 C16  N2  1H15 2H15 
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 1H23 2H23 3H23 
CONECT      C24    4 C16 1H24 2H24 3H24 
CONECT      C25    4 C2   O6  1H25 2H25 
CONECT      N1     3 C3   C5   HN1 
CONECT      N2     3 C14  C15  S1  
CONECT      N3     3 C20 1HN3 2HN3 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HO3    1 O3  
END
HET    478             70
HETNAM     478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL
HETNAM   2 478 -2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL
HETNAM   3 478 ESTER
FORMUL      478    C25 H35 N3 O6 S1

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  1H8  2H8  
CONECT      C9     4 C8   N10  C11  H9  
CONECT      N10    3 C9  1H10 2H10 
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 1H27 2H27 3H27 
CONECT      H1     1 O1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
xxCONECT      H16    1 O16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H24    1 O24 
CONECT      H20    1 C20 
CONECT      H25    1 O25 
CONECT      H21    1 C21 
CONECT      H26    1 O26 
CONECT      H2     1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    485             51
HETSYN     485 SB-284485
HETNAM     485 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-
HETNAM   2 485 TRIHYDROXY-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  1HC1 2HC1 
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C7   C5  
CONECT      C7     4 C4   C8  1HC7 2HC7 
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C1   C5  1HC6 2HC6 
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 1H29 2H29 3H29 
CONECT      C28    4 N27 1H28 2H28 3H28 
CONECT      C25    3 C24  C26 HC25 
CONECT      C26    3 C18  C25 HC26 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C19  C17  C11 
CONECT      C19    4 C12 1H19 2H19 3H19 
CONECT      C17    4 C12  C31  O3   C16 
CONECT      C31    2 C17  C30 
CONECT      C30    2 C31  C32 
CONECT      C32    4 C30 1H32 2H32 3H32 
CONECT      O3     2 C17  HO3 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C11 1H15 2H15 
CONECT      C11    4 C12  C15  C9  HC11 
CONECT      C9     4 C10  C11  C8   HC9 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC3    1 C3  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT      HC9    1 C9  
CONECT     HC11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     HC14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     HC22    1 C22 
CONECT     HC23    1 C23 
CONECT     HC25    1 C25 
CONECT     HC26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      HO3    1 O3  
END
HET    486             67
HETSYN     486 RU-486, MIFEPRISTONE
HETNAM     486 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-
HETNAM   2 486 PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC
HETNAM   3 486 AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE
FORMUL      486    C29 H35 N1 O2

RESIDUE   493     81
CONECT      C1     3 H1   C6   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   O28  C4  
CONECT      C4     3 C3   C5   P71 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C9  
CONECT      C7     4 O28  C8  1H7  2H7  
CONECT      C8     3 C7   O79  O80 
CONECT      C9     4 C6  1H9  2H9   C10 
CONECT      C10    4 C9   N13  H10  C11 
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 1H15 2H15 3H15 
CONECT      O16    1 C14 
CONECT      O17    1 C11 
CONECT      C18    4 N12  C24  C19  H18 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  N23 
CONECT      N23    3 C22  C24  C25 
CONECT      C24    3 C18  N23  O27 
CONECT      C25    4 N23 1H25 2H25  C26 
CONECT      C26    3 C25  C53  C49 
CONECT      O27    1 C24 
CONECT      O28    2 C3   C7  
CONECT      C49    3 C26  H49  C50 
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  C63  C59 
CONECT      C59    3 C58  H59  C60 
CONECT      C60    3 C59  H60  C61 
CONECT      C61    3 C60  H61  C62 
CONECT      C62    3 C61  H62  C63 
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      H63    1 C63 
CONECT      H62    1 C62 
CONECT      H61    1 C61 
CONECT      H60    1 C60 
CONECT      H59    1 C59 
CONECT      H50    1 C50 
CONECT      H49    1 C49 
CONECT      H53    1 C53 
CONECT      H52    1 C52 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H18    1 C18 
CONECT      H10    1 C10 
CONECT      H12    1 N12 
CONECT      H13    1 N13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      H79    1 O79 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
xxCONECT      H72    1 O72 
xxCONECT      H74    1 O74 
END
HET    493             81
HETSYN     493 RU85493
HETNAM     493 {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-
HETNAM   2 493 AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}-
HETNAM   3 493 ACETIC ACID
FORMUL      493    C32 H36 N3 O9 P1

RESIDUE   497     52
CONECT      C47    4 C45 1H47 2H47 3H47 
CONECT      C45    4 C47  C39 1H45 2H45 
CONECT      C39    4 C45  C38  C27  H39 
CONECT      C38    4 C39  N37 1H38 2H38 
CONECT      N37    3 C38  C36  H37 
CONECT      C36    4 N37  C26 1H36 2H36 
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 1H18 2H18 
CONECT      N19    2 C17  H19 
CONECT      C24    3 C22  C25  H24 
CONECT      C25    3 C26  C24  H25 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT      H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H37    1 N37 
CONECT     1H36    1 C36 
CONECT     2H36    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     1H18    1 N18 
CONECT     2H18    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)
HETSYN   2 497 CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
HETNAM     497 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-
HETNAM   2 497 TETRAHYDROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE
FORMUL      497    C23 H24 N4 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   N4   C5   H4  
CONECT      C5     4 C4   N5   C6   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  1H9  2H9  
CONECT      C10    3 N5   C11  O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      O6     2 C2   C6  
CONECT      O7     2 C7   HO7 
CONECT      O8     2 C8   HO8 
CONECT      N9     3 C9  1HN9 2HN9 
CONECT      O10    1 C10 
CONECT     1HOB    1 O1B 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    49A             39
HETNAM     49A 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC
HETNAM   2 49A ACID
FORMUL      49A    C11 H19 N3 O6

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  1HN1 2HN1 
CONECT      H3     1 C3  
CONECT      HO9    1 O9  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
xxCONECT     HO11    1 O11 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    4A3             18
HETNAM     4A3 4-AMINO-3-HYDROXYBENZOIC ACID
FORMUL      4A3    C7 H7 N1 O3

RESIDUE   4AA     18
CONECT      OAB    2 CAH  HAB 
CONECT      CAH    3 OAB  CAL  OAC 
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  CAK CLAE 
CONECT     CLAE    1 CAJ 
CONECT      CAK    3 CAJ  CAI  OAD 
CONECT      OAD    2 CAK  HAD 
CONECT      CAI    3 CAL  CAK  NAA 
CONECT      NAA    3 CAI 1HAA 2HAA 
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT      HAD    1 OAD 
CONECT      HAF    1 CAF 
CONECT      HAG    1 CAG 
CONECT      HAB    1 OAB 
END
HET    4AA             18
HETSYN     4AA 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
HETNAM     4AA 4-CHLORO-3-HYDROXYANTHRANILIC ACID
FORMUL      4AA    C7 H6 N1 O3 CL1

RESIDUE   4AB     33
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  2H2  1H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   NH4  C4A 
CONECT      NH4    3 C4  1HH4 2HH4 
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  1H7  2H7  
CONECT      C9     4 C6   O9   C10  H9  
CONECT      O9     2 C9  1H9O 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      C11    4 C10 3H11 2H11 1H11 
CONECT      O10    2 C10 1H1O 
CONECT      H5     1 N5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 N8  
CONECT      H9     1 C9  
CONECT     1H9O    1 O9  
CONECT      H10    1 C10 
CONECT     1H1O    1 O10 
CONECT     3H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H2     1 N2  
CONECT     1H2     1 N2  
CONECT     1HH4    1 NH4 
CONECT     2HH4    1 NH4 
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-
HETNAM   2 4AB TETRAHYDROPTERIDINE
FORMUL      4AB    C9 H16 N6 O2

RESIDUE   4AC     40
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
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  1HM7 2HM7 3HM7 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H4     1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     3HM7    1 CM7 
CONECT      H3T    1 O3* 
END
HET    4AC             40
HETNAM     4AC N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      4AC    C11 H16 N3 O9 P1

RESIDUE   4AD     51
CONECT      O2P    1 P   
CONECT      P      4 O2P  O3P  O5*  O1P 
CONECT      O1P    1 P   
CONECT      O3P    2 P    C   
CONECT      C      3 O3P  CA   O   
CONECT      O      1 C   
CONECT      CA     4 C    CB   N    HA  
CONECT      N      4 CA  1HN  2HN  3HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   ND2  OD1 
CONECT      OD1    1 CG  
CONECT      ND2    3 CG  1HD2 2HD2 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  H1  
CONECT      C1*    4 C2*  O4*  N9   H1* 
CONECT      O4*    2 C4*  C1* 
CONECT      N9     3 C1*  C8   C4  
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   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT     1HD2    1 ND2 
CONECT     2HD2    1 ND2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H3     1 C2  
CONECT     3HN     1 N   
END
HET    4AD             51
HETSYN     4AD ASNAMP
HETNAM     4AD 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-
HETNAM   2 4AD MONOPHOSPHATE
FORMUL      4AD    C14 H20 N7 O9 P1

RESIDUE   4AF     28
CONECT      C11    4 C8  1H11 2H11 3H11 
CONECT      C8     3 C11  C7   O2  
CONECT      O2     1 C8  
CONECT      C7     3 C8   C6   C9  
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  1H3  2H3  
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  1HN  2HN  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H1     1 C1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HX1    1 OX1 
END
HET    4AF             28
HETSYN     4AF P-ACETYLPHENYLALANINE
HETNAM     4AF 4-ACETYL-L-PHENYLALANINE
FORMUL      4AF    C11 H13 N1 O3

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 1H12 2H12 
CONECT      C13    4 C5   C12  O14  H13 
CONECT      O14    2 C13  H14 
CONECT      C24    4 C1   C25 1H24 2H24 
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 1H41 2H41 
CONECT      N42    3 C41  C44  N43 
CONECT      N43    3 N42  C45  H43 
CONECT      C44    4 N42  C78 1H44 2H44 
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 1H49 2H49 3H49 
CONECT      C50    4 C48 1H50 2H50 3H50 
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 1H91 2H91 3H91 
CONECT      C92    4 C48 1H92 2H92 3H92 
CONECT      C93    3 C98  C94  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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H36    1 O36 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H4     1 N4  
CONECT      H5     1 C5  
CONECT      H13    1 C13 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 O14 
CONECT      H30    1 C30 
CONECT      H26    1 C26 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H43    1 N43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      H47    1 C47 
CONECT      H51    1 N51 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     3H92    1 C92 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     3H91    1 C91 
CONECT      H79    1 C79 
CONECT      H82    1 C82 
CONECT      H80    1 C80 
CONECT      H83    1 C83 
CONECT      H98    1 C98 
CONECT      H93    1 C93 
CONECT      H94    1 C94 
CONECT      H96    1 C96 
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)
HETNAM   3 4AH -BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-
HETNAM   4 4AH CARBAMIC ACID METHYL ESTER
FORMUL      4AH    C39 H45 N5 O6

RESIDUE   4AM     38
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
CONECT      C2     3 C1   C3   O6  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     4 C3   N4   C5   H4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     4 C4   N5   C6   H5  
CONECT      N5     3 C5   C10 NH5  
CONECT      C10    3 N5   O10  C11 
CONECT      O10    1 C10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C6     4 C5   O6   C7   H6  
CONECT      O6     2 C2   C6  
CONECT      C7     4 C6   O7   C8   H7  
CONECT      O7     2 C7  OH7  
CONECT      C8     4 C7   O8   C9   H8  
CONECT      O8     2 C8  OH8  
CONECT      C9     4 C8   O9  1H9  2H9  
CONECT      O9     2 C9   HO9 
CONECT     1HOB    1 O1B 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT     NH5     1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     OH7     1 O7  
CONECT      H8     1 C8  
CONECT     OH8     1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
END
HET    4AM             38
HETNAM     4AM 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-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  1HN4 2HN4 
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     1HN4    1 N4  
CONECT     2HN4    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   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  1HN4 2HN4 
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    4AP             14
HETNAM     4AP 4-AMINOPYRIDINE
FORMUL      4AP    C5 H7 N2 1+

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  1HB  2HB  
CONECT      C3     3 OG   NXT  CA  
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HXT    1 NXT 
END
HET    4AX             13
HETNAM     4AX (R)-4-AMINO-ISOXAZOLIDIN-3-ONE
FORMUL      4AX    C3 H6 N2 O2

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 
xxCONECT      HO2    1 O2  
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      HN4    1 N4C 
CONECT      H15    1 C5C 
CONECT      H25    1 C5C 
CONECT      H16    1 C6C 
CONECT      H26    1 C6C 
xxCONECT      HO8    1 O8C 
END
HET    4BA             29
HETNAM     4BA 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID
FORMUL      4BA    C11 H13 N1 O4

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 1H19 2H19 
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   C9   C10 
CONECT      C10    3 C6   C14  H10 
CONECT      C14    3 C10  C13  C26 
CONECT      C26    4 C14 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      C13    3 C14  C11  O25 
CONECT      O25    2 C13  H25 
CONECT      C11    3 C13  C9   H11 
CONECT      C9     3 C6   C11  O24 
CONECT      O24    2 C9   H24 
xxCONECT      H21    1 O21 
CONECT      HN5    1 N5  
CONECT      H24    1 O24 
CONECT      H11    1 C11 
CONECT      H25    1 O25 
CONECT      H10    1 C10 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H15    1 C15 
END
HET    4BC             43
HETNAM     4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-
HETNAM   2 4BC DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID
FORMUL      4BC    C19 H16 N2 O6

RESIDUE   4BF     23
CONECT      CD1    3 CE1  CG   HD1 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CZ     3 CE1  CE2 BR   
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  1HCB 2HCB 
CONECT      CA     4 CB   C    HCA  N   
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   OT1  O   
CONECT      OT1    2 C    HT1 
CONECT      O      1 C   
xxCONECT      HT1    1 OT1 
CONECT      HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    4BF             23
HETSYN     4BF P-BROMO-L-PHENYLALANINE
HETNAM     4BF 4-BROMO-L-PHENYLALANINE
FORMUL      4BF    C9 H10 N1 O2 BR1

RESIDUE   4BH     35
CONECT     CL      1 C1  
CONECT      C1     3CL    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 1H11 2H11 
CONECT      C12    4 C11  N4  1H12 2H12 
CONECT      C15    4 N3   C14 1H15 2H15 
CONECT      C14    4 C15  N4  1H14 2H14 
CONECT      N4     3 C12  C14  HA  
CONECT      H5     1 C5  
CONECT      H2     1 O2  
CONECT      H3     1 C3  
CONECT      H4     1 O4  
CONECT      H1     1 N1  
CONECT      H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HA     1 N4  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    4BH             35
HETNAM     4BH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-
HETNAM   2 4BH 1,3-DIOL
FORMUL      4BH    C13 H15 N4 O2 CL1

RESIDUE   4BR     24
CONECT      CA1    3 HA1  CB1  CB2 
CONECT      CB1    3 CA1  HB1  CG1 
CONECT      CG1    3 CB1  CD   CH2 
CONECT      CD     3 CG1  HD   CG2 
CONECT      CG2    3 CD   HG2  CB2 
CONECT      CB2    3 CA1  CG2  O   
CONECT      O      2 CB2  CZ2 
CONECT      CZ2    4 O   1HZ2 2HZ2  CA2 
CONECT      CA2    4 CZ2 1HA2 2HA2  P   
CONECT      P      3 CA2  OP1  OP2 
CONECT      OP1    1 P   
CONECT      OP2    1 P   
CONECT      CH2    4 CG1 1HH2 2HH2 3HH2 
CONECT      HA1    1 CA1 
CONECT      HB1    1 CB1 
CONECT      HD     1 CD  
CONECT      HG2    1 CG2 
CONECT     1HZ2    1 CZ2 
CONECT     2HZ2    1 CZ2 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     3HH2    1 CH2 
END
HET    4BR             24
HETNAM     4BR 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
FORMUL      4BR    C9 H11 O3 P1

RESIDUE   4BT     36
CONECT      CA     4 CB   S   1HCA 2HCA 
CONECT      CB     4 CA   C1  1HCB 2HCB 
CONECT      C4     3 C5   C3   CD  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C1  1H6  
CONECT      C1     3 CB   C6   C2  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C4   C2  1H3  
CONECT      CD     4 C4   CC  1HCD 2HCD 
CONECT      CC     4 CD   S'  1HCC 2HCC 
CONECT      N1'    3 C'  1H1' 2H1' 
CONECT      C'     3 N1'  S'   N2' 
CONECT      S'     2 CC   C'  
CONECT      N2'    2 C'  HN2' 
CONECT      N1     3 C   1HN1 2HN1 
CONECT      C      3 N1   S    N2  
CONECT      S      2 CA   C   
CONECT      N2     2 C   1HN2 
CONECT     HN2'    1 N2' 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    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   4BZ     22
CONECT      OA     2 HA   CB  
CONECT      CB     4 OA  2HB  3HB   CG  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   HD1  CE1 
CONECT      CD2    3 CG   HD2  CE2 
CONECT      CE1    3 CD1  HE1  CZ  
CONECT      CE2    3 CD2  HE2  CZ  
CONECT      CZ     3 CE1  CE2  CH  
CONECT      CH     3 CZ   NQ1  NQ2 
CONECT      NQ1    3 CH  1HQ1 2HQ1 
CONECT      NQ2    3 CH  1HQ2 2HQ2 
CONECT      HA     1 OA  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT     1HQ1    1 NQ1 
CONECT     2HQ1    1 NQ1 
CONECT     1HQ2    1 NQ2 
CONECT     2HQ2    1 NQ2 
END
HET    4BZ             22
HETNAM     4BZ 4-(HYDROXYMETHYL)BENZAMIDINE
FORMUL      4BZ    C8 H11 N2 O1

RESIDUE   4CA     98
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2  BC1  
CONECT     BC1     4PS1  BC2  1H1  2H1  
CONECT     BC2     3BC1  BC3  BC7  
CONECT     BC3     3BC2  BC4  BH3  
CONECT     BC4     3BC3  BC5  BH4  
CONECT     BC5     3BC4  BC6  BO2  
CONECT     BO2     2BC5  BHO2 
CONECT     BC6     3BC5  BC7  BH6  
CONECT     BC7     3BC2  BC6  BH7  
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT     1H1     1BC1  
CONECT     2H1     1BC1  
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     BH3     1BC3  
CONECT     BH4     1BC4  
CONECT     BHO2    1BO2  
CONECT     BH6     1BC6  
CONECT     BH7     1BC7  
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   1HO1 
CONECT      OB2    2 B   1HO2 
CONECT      CP1    3 B    CP2  CP6 
CONECT      CP2    3 CP1  CP3 1HC2 
CONECT      CP3    3 CP2  CP4 1HC3 
CONECT      CP4    3 CP3  CX   CP5 
CONECT      CX     3 CP4  OX1  OX2 
CONECT      OX1    2 CX  1HOX 
CONECT      OX2    1 CX  
CONECT      CP5    3 CP4  CP6 1HC5 
CONECT      CP6    3 CP1  CP5 1HC6 
CONECT     1HO1    1 OB1 
CONECT     1HO2    1 OB2 
CONECT     1HC2    1 CP2 
CONECT     1HC6    1 CP6 
CONECT     1HC5    1 CP5 
CONECT     1HC3    1 CP3 
CONECT     1HOX    1 OX1 
END
HET    4CB             19
HETNAM     4CB 4-CARBOXYPHENYLBORONIC ACID
FORMUL      4CB    C7 H7 O4 B1

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  1HN1 2HN1 
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  1H8  2H8  3H8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
xxCONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
END
HET    4CM             24
HETNAM     4CM (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID
FORMUL      4CM    C8 H11 N2 O2 P1

RESIDUE   4CO    100
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AO2* AC3* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AO3* AC4* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AO4* AC5* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC12 PC13 PC14 PC10 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PO10 PC9   H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PO5  PN4  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2  BC   
CONECT     BO1     1BC1  
CONECT     BC1     3BO1  BC2  BC   
CONECT     BC2     3BC1  BC3  BC7  
CONECT     BC3     3BC2  BC4  BH3  
CONECT     BC4     3BC3  BC5  BH4  
CONECT     BC5     3BC4  BO2  BC6  
CONECT     BO2     2BC5  BH2  
CONECT     BC6     3BC5  BC7  BH6  
CONECT     BC7     3BC2  BC6  BH7  
CONECT     BC      4PS1  BC1   1BH  2BH 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT      1BH    1BC   
CONECT      2BH    1BC   
CONECT     BH3     1BC3  
CONECT     BH4     1BC4  
CONECT     BH6     1BC6  
CONECT     BH7     1BC7  
CONECT     BH2     1BO2  
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 1H9C 2H9C 
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 1H14 2H14 
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 1H24 2H24 
CONECT      C25    3 C13  O26  N27 
CONECT      O26    1 C25 
CONECT      N27    3 C25 1H27 2H27 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H12    1 N12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H21    1 N21 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT     1H27    1 N27 
CONECT     2H27    1 N27 
CONECT      H23    1 N23 
END
HET    4CP             47
HETNAM     4CP 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-
HETNAM   2 4CP GUANIDINO-PHENYL)-PROPIONAMIDE
FORMUL      4CP    C18 H20 N5 O2 CL1 S1

RESIDUE   4CR     44
CONECT      O4A    1 C4A 
CONECT      C4A    3 O4A  N4   O4  
CONECT      N4     3 C4A  C4B  CN4 
CONECT      C4B    4 N4   C4C 1H4B 2H4B 
CONECT      C4C    4 C4B 1H4C 2H4C 3H4C 
CONECT      CN4    4 N4  1HN4 2HN4 3HN4 
CONECT      O4     2 C4A  C4  
CONECT      C4     3 O4   C3   C5  
CONECT      C3     3 C4   C2   C8  
CONECT      C2     4 C3   C1  1H2C 2H2C 
CONECT      C1     4 C2   C9  1H1C 2H1C 
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 3H10 1H10 2H10 
CONECT      C11    3 N10  H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12 1H13 2H13 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1HN4    1 CN4 
CONECT     2HN4    1 CN4 
CONECT     3HN4    1 CN4 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     3H4C    1 C4C 
CONECT      H5     1 C5  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H9     1 C9  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    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

RESIDUE   4DE     38
CONECT      O3     1 C2  
CONECT      C2     3 O3   O4   C1  
CONECT      O4     2 C2   C5  
CONECT      C5     4 O4   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C1     3 C2   C12  C7  
CONECT      C7     3 C1   N9   C8  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      N9     2 C7   N10 
CONECT      N10    3 N9   C12  C11 
CONECT      C12    3 C1   N10  C13 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C11    3 N10  C20  C14 
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 1H18 2H18 3H18 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
END
HET    4DE             38
HETNAM     4DE 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-
HETNAM   2 4DE CARBOXYLIC ACID ETHYL ESTER
FORMUL      4DE    C15 H18 N2 O3

RESIDUE   4DI     28
CONECT      C1     3 S    N2   N3  
CONECT      S      2 C1   C2  
CONECT      C2     4 S    C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N1  1H5  2H5  
CONECT      N1     3 C5   C6   C7  
CONECT      C6     4 N1  1H6  2H6  3H6  
CONECT      C7     4 N1  1H7  2H7  3H7  
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      N3     2 C1   HN3 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
END
HET    4DI             28
HETSYN     4DI SKF-91488, 4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-
HETSYN   2 4DI DIMETHYLAMINO)BUTYLISOTHIOUREA
HETNAM     4DI 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE
FORMUL      4DI    C7 H17 N3 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  CAC  CAD 
CONECT      CAD    4 NAM 1HAD 2HAD 3HAD 
CONECT      CAC    4 NAM 1HAC 2HAC 3HAC 
CONECT      CAE    3 CAH  CAF  HAE 
CONECT      CAF    3 CAE  CAK  HAF 
CONECT      CAK    3 CAL  CAF  CAI 
CONECT      CAI    3 CAK  NAN  OAO 
CONECT      OAO    1 CAI 
CONECT      NAN    3 CAJ  CAI  CB  
CONECT      CB     4 NAN  CA  1HB  2HB  
CONECT      CA     4 CB   C    N    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      N      3 CA  1HN  2HN  
CONECT      OXT    2 C   HOXT 
CONECT      HAG    1 CAG 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     3HAD    1 CAD 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT     HOXT    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   4EA     50
CONECT      C1     3 C20  C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C7   C4  
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  N2   C13 
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 C22  N3   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 1H24 2H24 
CONECT      C23    4 C24  N4   C25  H23 
CONECT      C25    4 C17  C23 1H25 2H25 
CONECT      N4     3 C23 1HN4 2HN4 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H4     1 C4  
CONECT      H21    1 C21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H16    1 C16 
CONECT      HN2    1 N2  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
END
HET    4EA             50
HETNAM     4EA (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-
HETNAM   2 4EA YLVINYL]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   C40  C3  
CONECT      C3     3 C2   H1   C4  
CONECT      C4     3 C3   C5   H2  
CONECT      C5     3 C4   S6   C38 
CONECT      S6     2 C5   C7  
CONECT      C7     4 S6   C8  0H1  1H1  
CONECT      C8     4 C7   N9  2H1  3H1  
CONECT      N9     3 C8   H14  C10 
CONECT      C10    3 N9   C15  C11 
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  H18  C23 
CONECT      C23    3 N22  O24  C25 
CONECT      O24    1 C23 
CONECT      C25    3 C23  C30  C26 
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  C37  C32 
CONECT      C32    3 C31  C33  H26 
CONECT      C33    3 C32  C34  H25 
CONECT      C34    3 C33  C36  F35 
CONECT      F35    1 C34 
CONECT      C36    3 C34  C37  H24 
CONECT      C37    3 C31  C36  H23 
CONECT      C38    3 C5   C40  C39 
CONECT      C39    4 C38  H7   H8   H9  
CONECT      C40    3 C2   C38  H3  
CONECT      H14    1 N9  
CONECT      H17    1 C14 
CONECT      H15    1 C12 
CONECT      H16    1 C11 
CONECT      H18    1 N22 
CONECT      H19    1 C30 
CONECT      H20    1 C29 
CONECT      H21    1 C27 
CONECT      H22    1 C26 
CONECT      H23    1 C37 
CONECT      H24    1 C36 
CONECT      H25    1 C33 
CONECT      H26    1 C32 
CONECT     2H1     1 C8  
CONECT     3H1     1 C8  
CONECT     0H1     1 C7  
CONECT     1H1     1 C7  
CONECT      H3     1 C40 
CONECT      H1     1 C3  
CONECT      H2     1 C4  
CONECT      H4     1 C1  
CONECT      H5     1 C1  
CONECT      H6     1 C1  
CONECT      H7     1 C39 
CONECT      H8     1 C39 
CONECT      H9     1 C39 
END
HET    4EB             66
HETNAM     4EB 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-
HETNAM   2 4EB [(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-
HETNAM   3 4EB NITROBENZENESULFONAMIDE
FORMUL      4EB    C29 H26 N3 O5 F1 S2

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 1H11 2H11 
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   1H18 2H18 
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 2HO4 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      N      3 C22  H    HN2 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      H17    1 O17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     2HO4    1 O24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      H9     1 N9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H8     1 C8  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    4F3             45
HETNAM     4F3 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3-
HETNAM   2 4F3 YLMETHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID
FORMUL      4F3    C17 H19 N4 O4 F1

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 1HC4 2HC4 
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 1H13 2H13 
CONECT      O14    2 C13  H14 
CONECT      HC5    1 C5  
CONECT      HC2    1 C2  
CONECT      HC6    1 C6  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 O14 
END
HET    4FA             19
HETNAM     4FA 4-FLUOROPHENETHYL ALCOHOL
FORMUL      4FA    C8 H9 O1 F1

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 1HBX 2HBX 
CONECT      CGX    4 CBX  FGX  CDX  HGX 
CONECT      FGX    1 CGX 
CONECT      CDX    4 CGX  N   1HDX 2HDX 
CONECT      N      3 CA   CDX  HT1 
CONECT      OXT    2 C    HXT 
CONECT      HA     1 CA  
CONECT     1HBX    1 CBX 
CONECT     2HBX    1 CBX 
CONECT      HGX    1 CGX 
CONECT     1HDX    1 CDX 
CONECT     2HDX    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 N1 O2 F1

RESIDUE   4FC     25
CONECT      C1     3 C6   HA1  C2  
CONECT      C2     3 C1   F1   C3  
CONECT      C3     3 C2   HA2  C4  
CONECT      C4     3 C3   C5   HB1 
CONECT      C5     3 C4   C8   C6  
CONECT      C6     3 C1   C5   HB2 
CONECT      C7     3 C8   HC2  C12 
CONECT      C8     3 C5   C7   C9  
CONECT      C9     3 C8   C10  HC1 
CONECT      C10    3 C9   C11  HD2 
CONECT      C11    3 C10  C13  C12 
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 
xxCONECT      HO1    1 O1  
CONECT      HD2    1 C10 
CONECT      HC1    1 C9  
CONECT      HC2    1 C7  
CONECT      HD1    1 C12 
CONECT      HB2    1 C6  
CONECT      HA1    1 C1  
CONECT      HA2    1 C3  
CONECT      HB1    1 C4  
END
HET    4FC             25
HETNAM     4FC 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID
FORMUL      4FC    C13 H9 O2 F1

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  1H6  2H6  
CONECT      C7     4 C6   C12  C8   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   N10 1H9  2H9  
CONECT      N10    3 C9   C11 HN10 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 C7   C11 1H12 2H12 
CONECT      C13    3 C5   C14  H13 
CONECT      C14    3 C2   C13  H14 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     HN10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
END
HET    4FP             30
HETNAM     4FP 4-(4-FLUOROBENZYL)PIPERIDINE
FORMUL      4FP    C12 H16 N1 F1

RESIDUE   4FW     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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  HNE 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HZ3    1 CZ3 
CONECT      HD1    1 CD1 
CONECT      HNE    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HH2    1 CH2 
xxCONECT      HXT    1 OXT 
END
HET    4FW             27
HETNAM     4FW 4-FLUOROTRYPTOPHANE
FORMUL      4FW    C11 H11 N2 O2 F1

RESIDUE   4GP     30
CONECT      C1     4 O5   N1   C2   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   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      N1     3 C1   C7   HN1 
CONECT      C7     3 N1   O7   C8  
CONECT      C8     3 C7   O8   O9  
CONECT      O7     1 C7  
CONECT      O8     2 C8   HO8 
CONECT      O9     1 C8  
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
xxCONECT      HO8    1 O8  
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    4GP             30
HETNAM     4GP N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID
FORMUL      4GP    C8 H13 N1 O8

RESIDUE   4HA     18
CONECT      OA     2 HA   CB  
CONECT      CB     4 OA  2HB  3HB   CG  
CONECT      CG     4 CB  2HG  3HG   CD  
CONECT      CD     4 CG  2HD  3HD   CE  
CONECT      CE     4 CD  2HE  3HE   NZ  
CONECT      NZ     4 CE  1HZ  2HZ  3HZ  
CONECT      HA     1 OA  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
CONECT     3HZ     1 NZ  
END
HET    4HA             18
HETNAM     4HA 4-HYDROXYBUTAN-1-AMINIUM
FORMUL      4HA    C4 H12 N1 O1

RESIDUE   4HC     18
CONECT      CA     3 CA6  HA   CA2 
CONECT      CA2    3 CA   OA2  OA3 
CONECT      CA4    3 OA3  CD1  CA5 
CONECT      CA5    3 CA4  CD4  CA6 
CONECT      CA6    3 CA   CA5  OA6 
CONECT      CD1    3 CA4  HD1  CD2 
CONECT      CD2    3 CD1  HD2  CD3 
CONECT      CD3    3 CD2  HD3  CD4 
CONECT      CD4    3 CA5  CD3  HD4 
CONECT      OA2    1 CA2 
CONECT      OA3    2 CA2  CA4 
CONECT      OA6    2 CA6  HA6 
CONECT      HA6    1 OA6 
CONECT      HA     1 CA  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HD3    1 CD3 
CONECT      HD4    1 CD4 
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   4HF     54
CONECT      C5     4 C4A  C6  1H5  2H5  
CONECT      C4A    3 C5   C4   C8A 
CONECT      C4     3 C4A  N3   O4  
CONECT      O4     1 C4  
CONECT      N3     3 C4   C2   HN3 
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     2 C2   C8A 
CONECT      C8A    3 C4A  N1   N8  
CONECT      N8     3 C8A  C7   HN8 
CONECT      C7     4 N8   C6  1H7  2H7  
CONECT      C6     4 C5   C7   C9   H6  
CONECT      C9     4 C6   C10 1H9  2H9  
CONECT      C10    4 C9   C3' 1H10 2H10 
CONECT      C3'    3 C10  C4'  S2' 
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    CB   C    HA  
CONECT      C      3 CA   OX1  OX2 
CONECT      OX1    2 C    HX1 
CONECT      OX2    1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HE2 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE2    1 OE2 
xxCONECT      HX1    1 OX1 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
END
HET    4HF             54
HETSYN     4HF 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID;
HETSYN   2 4HF LY309887
HETNAM     4HF N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-
HETNAM   2 4HF HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)
HETNAM   3 4HF CARBONYL]-L-GLUTAMIC 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   I1   C6  
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   N2   O3  
CONECT      C11    4 C12  N2  1H11 2H11 
CONECT      C12    3 C11  O4   O2  
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     1H11    1 C11 
CONECT     2H11    1 C11 
xxCONECT      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 N2 O4 I1

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   4HP     19
CONECT      C8     3 C7   O1   O2  
CONECT      O1     1 C8  
CONECT      O2     2 C8   HO2 
CONECT      C7     4 C8   C1  1H7  2H7  
CONECT      C1     3 C7   C6   C2  
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 
xxCONECT      HO2    1 O2  
CONECT     1H7     1 C7  
CONECT     2H7     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   4HT     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   HD1  NE1 
CONECT      NE1    3 CD1  HE1  CE2 
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  HZ3  CH2 
CONECT      CH2    3 CZ3  HH2  CZ2 
CONECT      CZ2    3 CE2  CH2  HZ2 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     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 
END
HET    4HT             28
HETNAM     4HT 4-HYDROXYTRYPTOPHAN
FORMUL      4HT    C11 H12 N2 O3

RESIDUE   4HX     46
CONECT      NO     3 NH1  O3   O2  
CONECT      O2     1 NO  
CONECT      O3     1 NO  
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   N2'  O   
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH2  NH1 
CONECT      NH1    3 NO   CZ  HNH1 
CONECT      NH2    2 CZ  HNH2 
CONECT      N1'    3 C'  1H1' 2H1' 
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' 1HB' 2HB' 
CONECT      CG'    4 N2'  CB'  CD'  HG' 
CONECT      CD'    4 N'   CG' 1HD' 2HD' 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT     HNH1    1 NH1 
CONECT     HNH2    1 NH2 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     HO2'    1 O2' 
CONECT      HN'    1 N'  
CONECT      HA'    1 CA' 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT      HG'    1 CG' 
CONECT     1HD'    1 CD' 
CONECT     2HD'    1 CD' 
END
HET    4HX             46
HETSYN     4HX 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-
HETSYN   2 4HX PROLINE AMIDE
HETNAM     4HX (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-
HETNAM   2 4HX ORNITHYL}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  1HC3 
CONECT      C4     3 C2   C6  1HC4 
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 1H10 
CONECT      C11    3 C1   C9  1H11 
CONECT      C12    3 C2   C10 1H12 
CONECT      C13    4 C1   C14 1H13 2H13 
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  1HO1 
CONECT      O4     2 C14 1HO4 
CONECT     1HC3    1 C3  
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H10    1 C10 
CONECT     1HC4    1 C4  
CONECT     1HO1    1 O1  
CONECT     1HO4    1 O4  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
END
HET    4HY             30
HETNAM     4HY [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-
HETNAM   2 4HY ACETIC ACID
FORMUL      4HY    C14 H9 O4 I3

RESIDUE   4IG     59
CONECT      C1     3 N1   N3   C4  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   N4   N2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   C4   C5  
CONECT      C4     3 C1   C3   C12 
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      C5     4 C3  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
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   H14  C15  C22 
CONECT      C15    3 C14  O4   N5  
CONECT      N5     3 C10  C15  C16 
CONECT      C16    4 N5  1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  O1  
CONECT      O1     2 C18  C19 
CONECT      C19    4 O1  1H19 2H19 3H19 
CONECT      O4     1 C15 
CONECT      C20    3 C25  F2   C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C14  C21  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  F1   C25 
CONECT      C25    3 C20  C24  H25 
CONECT      F2     1 C20 
CONECT      F1     1 C24 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H21    1 C21 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    4IG             59
HETNAM     4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-
HETNAM   2 4IG DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-
HETNAM   3 4IG 3(4H)-ONE
FORMUL      4IG    C24 H25 N5 O3 F2

RESIDUE   4IN     29
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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 1H16 2H16 
CONECT      CD2    3 CG   CE2  CE3 
CONECT      C      3 CA   OXT  O   
CONECT      OXT    2 C    HXT 
CONECT      O      1 C   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HH2    1 CH2 
CONECT      HZ3    1 CZ3 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
xxCONECT      HXT    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   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  PHO2 
CONECT      O3P    2 P1  PHO3 
CONECT      P3     4 O3   O4P  O5P  O6P 
CONECT      O4P    1 P3  
CONECT      O5P    2 P3  PHO5 
CONECT      O6P    2 P3  PHO6 
CONECT      P4     4 O4   O7P  O8P  O9P 
CONECT      O7P    2 P4  PHO7 
CONECT      O8P    2 P4  PHO8 
CONECT      O9P    1 P4  
CONECT      P5     4 O5  1OP5 2OP5 3OP5 
CONECT     1OP5    2 P5  1HOP 
CONECT     2OP5    1 P5  
CONECT     3OP5    2 P5  3HOP 
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     PHO2    1 O2P 
xxCONECT     PHO3    1 O3P 
xxCONECT     PHO5    1 O5P 
xxCONECT     PHO6    1 O6P 
xxCONECT     PHO7    1 O7P 
xxCONECT     PHO8    1 O8P 
xxCONECT     1HOP    11OP5 
xxCONECT     3HOP    13OP5 
END
HET    4IP             44
HETNAM     4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
FORMUL      4IP    C6 H16 O18 P4

RESIDUE   4LG     80
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT      O1     2 C1   C2  
CONECT      C2     3 O1   C3   C5  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     4 C3   O2  1H4  2H4  
CONECT      O2     2 C4   C33 
CONECT      C5     3 C2   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C3   C7   H8  
CONECT      C9     3 O6   C10  C14 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  C12  N1  
CONECT      C12    3 C11  C16  C13 
CONECT      C13    3 C12  H13  C14 
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  1H17 2H17  C18 
CONECT      C18    3 C17  O4   O3  
CONECT      O3     2 C18  C19 
CONECT      O4     1 C18 
CONECT      C19    4 O3  1H19 2H19 3H19 
CONECT      C20    4 N3   H20  C24  C21 
CONECT      C21    4 C20  N2  1H21 2H21 
CONECT      N2     3 C21  HN2  C22 
CONECT      C22    4 N2  1H22 2H22  C23 
CONECT      C23    3 C22  O5   N3  
CONECT      N3     3 C20  C23  C26 
CONECT      O5     1 C23 
CONECT      C24    4 C20 1H24 2H24  O6  
CONECT      O6     2 C9   C24 
CONECT      C25    3 C26  H25  C30 
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  1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 O2   C32 1H33 2H33 
CONECT      HN2    1 N2  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H25    1 C25 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H20    1 C20 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H10    1 C10 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
END
HET    4LG             80
HETNAM     4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]
HETNAM   2 4LG PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-
HETNAM   3 4LG 1-YL)ACETATE
FORMUL      4LG    C33 H37 N3 O7

RESIDUE   4MB     23
CONECT      C3     3 C2   C4   H3  
CONECT      C5     3 C9   C4   C6  
CONECT      N1     3 S11  C2   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 1H12 2H12 3H12 
CONECT      C10    3 C2   C9   H10 
CONECT      O7     1 C6  
CONECT      O8     2 C6   HO8 
CONECT      S11    4 N1   C12  O13  O14 
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H10    1 C10 
xxCONECT      HO8    1 O8  
END
HET    4MB             23
HETNAM     4MB 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
FORMUL      4MB    C8 H9 N1 O4 S1

RESIDUE   4MO      1
CONECT     MO      0
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 C12  C9  
CONECT      N1     3 C5   C4   C1  
CONECT      C1     3 O1   N1   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 N1   C3  1H4  2H4  
CONECT      C5     3 O2   N1   C6  
CONECT      C6     3 C5   C11  C7  
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  1H12 2H12 3H12 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    4MP             29
HETSYN     4MP ANIRACETAM, 1-P-ANISOYL-2-PYRROLIDINONE
HETNAM     4MP 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE
FORMUL      4MP    C12 H13 N1 O3

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  NBA  OAS 
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  CBC  CAR 
CONECT      CAR    4 NAX  CAQ 1HAR 2HAR 
CONECT      CAQ    4 CAR  NAW 1HAQ 2HAQ 
CONECT      CBC    4 NAX  CBB 1HBC 2HBC 
CONECT      CBB    4 CBC  NAW 1HBB 2HBB 
CONECT      NAW    3 CAQ  CBB  CAV 
CONECT      CAV    3 NAW  NAP  NAU 
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     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HBB    1 CBB 
CONECT     2HBB    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)
HETNAM   2 4MR PYRIMIDINE-2,4,6(2H,3H)-TRIONE
FORMUL      4MR    C24 H22 N6 O4

RESIDUE   4MV     20
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HXT    1 OXT 
END
HET    4MV             20
HETNAM     4MV 4-METHYL VALERIC ACID
FORMUL      4MV    C6 H12 O2

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  1H4  2H4  3H4  
CONECT      HE1    1 CE1 
CONECT      HE2    1 NE2 
CONECT      HD2    1 CD2 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    4MZ             12
HETNAM     4MZ 4-METHYLIMIDAZOLE
FORMUL      4MZ    C4 H6 N2

RESIDUE   4NA     30
CONECT      C1     3 C2   O28  C6  
CONECT      C2     3 C1   C3  CL27 
CONECT      C3     3 C2   C9   C4  
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  C16  C12 
CONECT      C12    3 C4   C11  H12 
CONECT      C16    3 C11  C21  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  O26  C20 
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      H26    1 O26 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H28    1 O28 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H12    1 C12 
END
HET    4NA             30
HETNAM     4NA 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL
FORMUL      4NA    C16 H11 O2 CL1

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      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
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  1HC4 
CONECT      C5     3 C4   C6  1HC5 
CONECT      C6     3 C5   C7  1HC6 
CONECT      C7     3 C6   C8  1HC7 
CONECT      C8     3 C3   C7  1HC8 
CONECT      C9     3 N5   C10  C14 
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C9   C13 1H14 
CONECT      N4     3 C1   N3  1HN4 
CONECT      N3     3 N4   C15 1HN3 
CONECT      N2     3 C15 1HN2 2HN2 
CONECT      N1     2 C15 1HN1 
CONECT      C15    3 N3   N2   N1  
CONECT     1HN4    1 N4  
CONECT     1HN3    1 N3  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN1    1 N1  
CONECT     1H14    1 C14 
CONECT     1H13    1 C13 
CONECT     1H12    1 C12 
CONECT     1H11    1 C11 
CONECT     1H10    1 C10 
CONECT     1HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     1HC8    1 C8  
END
HET    4ND             35
HETNAM     4ND N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE
FORMUL      4ND    C14 H15 N5 O1

RESIDUE   4NH     50
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C17  S1   C3  
CONECT      C3     4 C2   N1   C16  H3  
CONECT      N1     3 C3   C4   S2  
CONECT      C4     4 N1   C5  1H4  2H4  
CONECT      C5     4 C4   S1  1H5  2H5  
CONECT      S1     2 C2   C5  
CONECT      S2     4 N1   O1   O2   C6  
CONECT      O1     1 S2  
CONECT      O2     1 S2  
CONECT      C6     3 S2   C11  C7  
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 1H12 2H12 
CONECT      C13    2 C12  C14 
CONECT      C14    2 C13  C15 
CONECT      C15    4 C14  N2  1H15 2H15 
CONECT      N2     3 C15 1HN2 2HN2 
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  1H17 2H17 3H17 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HN3    1 N3  
CONECT      HO5    1 O5  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    4NH             50
HETNAM     4NH 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-
HETNAM   2 4NH HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
FORMUL      4NH    C17 H23 N3 O5 S2

RESIDUE   4NL     15
CONECT      C2     3 C3   H1   C1  
CONECT      C6     3 C5   C1   H4  
CONECT      C3     3 C2   H2   C4  
CONECT      C4     3 C3   O1   C5  
CONECT      C5     3 C6   C4   H3  
CONECT      C1     3 C2   C6   N1  
CONECT      N1     3 C1   H7   H6  
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   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  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5   N   
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      N      3 C4   O5   O6  
CONECT      O5     1 N   
CONECT      O6     1 N   
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
END
HET    4NP             20
HETNAM     4NP 4-NITROPHENYL PHOSPHATE
FORMUL      4NP    C6 H6 N1 O6 P1

RESIDUE   4OC     41
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      CM2    4 O2* 1HM2 2HM2 3HM2 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 CM2  C2* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
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  1HM4 2HM4 3HM4 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
xxCONECT     2HOP    1 O2P 
END
HET    4OC             41
HETNAM     4OC 4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      4OC    C11 H18 N3 O8 P1

RESIDUE   4OX     32
CONECT      C7     4 C8   C6  1HC7 2HC7 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
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  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5   O4L  H4  
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      O4L    1 C4  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
xxCONECT      HT1    1 OT1 
CONECT      HH1    1 OH1 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT      H4     1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
END
HET    4OX             32
HETSYN     4OX 4-OXOSEBACIC ACID
HETNAM     4OX 4-OXODECANEDIOIC ACID
FORMUL      4OX    C10 H17 O5

RESIDUE   4PA     17
CONECT      CAI    3 OAH  CAC  OAD 
CONECT      OAD    1 CAI 
CONECT      CAC    4 CAI 1HAC 2HAC 3HAC 
CONECT      OAH    2 CAI  CAF 
CONECT      CAF    4 OAH  CAE 1HAF 2HAF 
CONECT      CAE    4 CAF  CAA 1HAE 2HAE 
CONECT      CAA    4 CAE 1HAA 2HAA 3HAA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
END
HET    4PA             17
HETNAM     4PA PROPYL ACETATE
FORMUL      4PA    C5 H10 O2

RESIDUE   4PB     19
CONECT      C1     3 C2   O1   N   
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   P   1H4  2H4  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  H3*  C2* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3* 2H2* 1H2*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
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  N17  C16 
CONECT      C16    4 C15 2H16 3H16 1H16 
CONECT      N17    3 C4   C15  H17 
CONECT      O3P    2 P   3HOP 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H6     1 C6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H14    1 C14 
CONECT      H17    1 N17 
xxCONECT     3HOP    1 O3P 
CONECT      H3T    1 O3* 
xxCONECT     2HOP    1 O2P 
END
HET    4PC             39
HETNAM     4PC 3-(2'-DEOXY-5'-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 4PC PENTOFURANOSYL)-6-METHYL-3,7-DIHYDRO-2H-PYRROLO[2,3-D]
HETNAM   3 4PC PYRIMIDIN-2-ONE
FORMUL      4PC    C12 H16 N3 O7 P1

RESIDUE   4PD     39
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   H19  C4  
CONECT      C4     3 N3   C5   N17 
CONECT      C5     3 C4   C6   C14 
CONECT      C6     3 N1   C5   H6  
CONECT      C14    3 C5   H14  C15 
CONECT      C15    3 C14  N17  C16 
CONECT      C16    4 C15 2H16 3H16 1H16 
CONECT      N17    2 C4   C15 
CONECT      O3P    2 P   3HOP 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H6     1 C6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H14    1 C14 
CONECT      H19    1 N3  
xxCONECT     3HOP    1 O3P 
CONECT      H3T    1 O3* 
xxCONECT     2HOP    1 O2P 
END
HET    4PD             39
HETNAM     4PD 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 4PD PENTOFURANOSYL)-6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D]
HETNAM   3 4PD PYRIMIDIN-2-ONE
FORMUL      4PD    C12 H16 N3 O7 P1

RESIDUE   4PE     39
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  H3*  C2* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3* 2H2*  C1* 1H2* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
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 C4   C6   C14 
CONECT      C6     3 N1   C5   H6  
CONECT      C14    3 C5   C15  H14 
CONECT      C15    3 C14  N17  C16 
CONECT      C16    4 C15 2H16 1H16 3H16 
CONECT      N17    2 C15  C4  
CONECT      C4     3 N3   C5   N17 
CONECT      O3P    2 P   3HOP 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H6     1 C6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H14    1 C14 
CONECT      H2     1 O2  
xxCONECT     3HOP    1 O3P 
CONECT      H3T    1 O3* 
xxCONECT     2HOP    1 O2P 
END
HET    4PE             39
HETNAM     4PE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 4PE PENTOFURANOSYL)-6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2-
HETNAM   3 4PE OL
FORMUL      4PE    C12 H16 N3 O7 P1

RESIDUE   4PN     32
CONECT      C8     4 C9   N7  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N7  1H12 2H12 
CONECT      N7     3 C8   C12  C4  
CONECT      C4     4 N7   C5   C3   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N1  1H6  2H6  
CONECT      N1     3 C6   C2   H1  
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 N1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    4PN             32
HETNAM     4PN 4-PIPERIDINO-PIPERIDINE
FORMUL      4PN    C10 H20 N2

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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 N1   C3  1H4  2H4  
CONECT      N1A    2 C1A  HN1 
CONECT      N2A    3 C1A 1HN2 2HN2 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN1    1 N1A 
CONECT     1HN2    1 N2A 
CONECT     2HN2    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)
HETNAM   2 4PP PENTANOIC ACID
FORMUL      4PP    C23 H24 N4 O2

RESIDUE   4PR     80
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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  1H8  2H8  
CONECT      N2     3 C8   C9   C13 
CONECT      C9     4 N2   C10 1H9  2H9  
CONECT      C10    4 C7   C9   C11  C12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C13    3 N2   O3   N3  
CONECT      O3     1 C13 
CONECT      N3     3 C13  C14  HN3 
CONECT      C14    3 N3   C17  C15 
CONECT      C15    3 C14  N4   C16 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      N4     2 C15  O4  
CONECT      O4     2 N4   C17 
CONECT      C17    3 C14  O4   C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
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 1H22 2H22 3H22 
CONECT      C23    3 C21  C28  C24 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN3    1 N3  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H19    1 C19 
CONECT      HO5    1 O5  
CONECT      HN5    1 N5  
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
END
HET    4PR             80
HETNAM     4PR (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,
HETNAM   2 4PR 4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{
HETNAM   3 4PR [(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE
FORMUL      4PR    C28 H41 N5 O6

RESIDUE   4PT     70
CONECT      O0F    2 C0L  C0E 
CONECT      C0E    4 O0F  C0C 1H0E 2H0E 
CONECT      C0C    4 C0E  O0D  C0B  H0C 
CONECT      O0D    2 C0C  C0G 
CONECT      C0B    4 C0C  OP1 1H0B 2H0B 
CONECT      OP1    2 C0B  P1  
CONECT      P1     4 OP1  OP3  OP2  O1  
CONECT      OP3    1 P1  
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    1 P3  
CONECT      O10    1 P3  
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    1 P4  
CONECT      OP6    1 P4  
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    1 P5  
CONECT      OP7    1 P5  
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 1H0N 2H0N  C0P 
CONECT      C0P    4 C0N 1H0P 2H0P  C0Q 
CONECT      C0Q    4 C0P 1H0Q 2H0Q 3H0Q 
CONECT      C0G    3 O0D  O0H  C0I 
CONECT      O0H    1 C0G 
CONECT      C0I    4 C0G 1H0I 2H0I  C0J 
CONECT      C0J    4 C0I 1H0J 2H0J  C0K 
CONECT      C0K    4 C0J 1H0K 2H0K 3H0K 
CONECT     1H0E    1 C0E 
CONECT     2H0E    1 C0E 
CONECT      H0C    1 C0C 
CONECT     1H0B    1 C0B 
CONECT     2H0B    1 C0B 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HB     1 O6  
CONECT     1H0N    1 C0N 
CONECT     2H0N    1 C0N 
CONECT     1H0P    1 C0P 
CONECT     2H0P    1 C0P 
CONECT     1H0Q    1 C0Q 
CONECT     2H0Q    1 C0Q 
CONECT     3H0Q    1 C0Q 
CONECT     1H0I    1 C0I 
CONECT     2H0I    1 C0I 
CONECT     1H0J    1 C0J 
CONECT     2H0J    1 C0J 
CONECT     1H0K    1 C0K 
CONECT     2H0K    1 C0K 
CONECT     3H0K    1 C0K 
END
HET    4PT             70
HETSYN     4PT DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
HETNAM     4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-
HETNAM   2 4PT TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]
HETNAM   3 4PT OXY}-2-(1-HYDROXYBUTOXY)PROPYL BUTYRATE
FORMUL      4PT    C17 H27 O22 P4

RESIDUE   4PY     49
CONECT      C4     3 C9   C1   H4  
CONECT      C5     3 N7   C2   H5  
CONECT      C6     4 C2   C10 1H6  2H6  
CONECT      C8     3 C11  C3   H8  
CONECT      C10    4 C6   C12  N13  H10 
CONECT      C15    3 C17  C16  O14 
CONECT      C17    3 C15  N19  H17 
CONECT      C20    3 N23  C18  C22 
CONECT      C21    3 N19  C18  H21 
CONECT      C22    3 C20  C24  H22 
CONECT      C24    3 C22  C26  C27 
CONECT      C26    3 C24  C25  N28 
CONECT      C1     3 C4   C3   C2  
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  1H11 2H11 
CONECT      C12    4 C10  O14 1H12 2H12 
CONECT      N13    3 C10 1H13 2H13 
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 1H25 2H25 
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     1H6     1 C6  
CONECT     2H6     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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
CONECT      H16    1 C16 
CONECT     1H25    1 C25 
CONECT     2H25    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]
HETNAM   2 4PY PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
FORMUL      4PY    C22 H20 N6 O1

RESIDUE   4QB     68
CONECT      O37    1 C6  
CONECT      C6     3 O37  C7   O35 
CONECT      O35    2 C6   H35 
CONECT      C7     4 C6   C28 1H7  2H7  
CONECT      C28    4 C7   N5   C18  H28 
CONECT      C18    3 C28  O33  H18 
CONECT      O33    1 C18 
CONECT      N5     3 C28  C16  HN5 
CONECT      C16    3 N5   C10  O34 
CONECT      O34    1 C16 
CONECT      C10    4 C16  C9   C11  H10 
CONECT      C9     4 C10  C31 1H9  2H9  
CONECT      C31    4 C9  1H31 2H31 3H31 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N4  1H14 2H14 
CONECT      N4     3 C14  C19  HN4 
CONECT      C19    3 N4   O36  C17 
CONECT      O36    1 C19 
CONECT      C17    3 C19  C24  C20 
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   C27  N1  
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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HN4    1 N4  
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      HN3    1 N3  
CONECT      H27    1 C27 
CONECT      H25    1 C25 
CONECT      H8     1 C8  
CONECT      H32    1 C32 
CONECT      H15    1 C15 
CONECT      HN5    1 N5  
CONECT      H28    1 C28 
CONECT      H18    1 C18 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H35    1 O35 
END
HET    4QB             68
HETNAM     4QB 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-
HETNAM   2 4QB HEXANOYLAMINO}-4-OXO-BUTYRIC ACID
FORMUL      4QB    C27 H31 N5 O5

RESIDUE   4QC     65
CONECT      C1     3 C2   C6   C   
CONECT      C2     3 C1   N1   O2  
CONECT      C3     3 C    C4   H3  
CONECT      C7     3 C10  N3   C8  
CONECT      C8     3 C7   C9   C24 
CONECT      C9     3 C8   N2   C13 
CONECT      C10    4 C7   F2   F    F1  
CONECT      C11    4 C25  N7  1H11 2H11 
CONECT      C12    4 C24  N4  1H12 2H12 
CONECT      C13    3 C9   O1   N4  
CONECT      C14    3 N4   C19  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C19    3 C14  C18  H19 
CONECT      C20    4 N7  1H20 2H20 3H20 
CONECT      C21    3 C27  C22  H21 
CONECT      C22    3 C21  C28  H22 
CONECT      C24    4 C8   C12 1H24 2H24 
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  1H23 2H23 3H23 
CONECT      O2     1 C2  
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C28    3 C22  C29  H28 
CONECT      C29    3 C25  C28  H29 
CONECT      H3     1 C3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H      1 C   
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1HN1    1 N1  
CONECT     2HN1    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-
HETNAM   2 4QC 3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,
HETNAM   3 4QC 4-C]PYRIDIN-1-YL]BENZAMIDE
FORMUL      4QC    C29 H26 N5 O2 F3

RESIDUE   4RR     41
CONECT      O3     1 C2  
CONECT      C2     3 O3   N4   C1  
CONECT      C1     4 C2   C6  1H1  2H1  
CONECT      N4     3 C2   C5   HN4 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 C1   C5   C7   H6  
CONECT      C7     3 C6   C20  C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C16  O10 
CONECT      C16    3 C9   O17  C19 
CONECT      C19    3 C16  C20  H19 
CONECT      C20    3 C7   C19  H20 
CONECT      O17    2 C16  C18 
CONECT      C18    4 O17 1H18 2H18 3H18 
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10  C15  C12  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C11  C14 1H15 2H15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN4    1 N4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    4RR             41
HETSYN     4RR (R)-ROLIPRAM
HETNAM     4RR (4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-
HETNAM   2 4RR 2-ONE
FORMUL      4RR    C16 H21 N1 O3

RESIDUE   4SC     37
CONECT      P      3 O1P  O2P  O5* 
CONECT      O1P    2 P   1HO1 
CONECT      O2P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  S4*  C3*  H4* 
CONECT      S4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 S4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
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  1HN4 2HN4 
CONECT      C5     4 C4   C6   C5M  H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
xxCONECT     1HO1    1 O1P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     *HO3    1 O3* 
END
HET    4SC             37
HETNAM     4SC 4'-THIO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE GROUP
FORMUL      4SC    C10 H17 N3 O5 P1 S1

RESIDUE   4SP     50
CONECT      C2     3 N1   N3   N2  
CONECT      C8     3 N7   N9   H8  
CONECT      C10    4 C11  O6  1H10 2H10 
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
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 1H26 2H26 
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      H2     1 N2  
CONECT      H8     1 C8  
CONECT      H9     1 N9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H26    1 N26 
CONECT     2H26    1 N26 
END
HET    4SP             50
HETNAM     4SP O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE
FORMUL      4SP    C18 H22 N6 O3 S1

RESIDUE   4SR     41
CONECT      O15    1 C14 
CONECT      C14    3 O15  N13  C16 
CONECT      C16    4 C14  C11 1H16 2H16 
CONECT      C11    4 C16  C10  C12  H11 
CONECT      C12    4 C11  N13 1H12 2H12 
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 1H20 2H20 3H20 
CONECT      C2     3 C1   C9   O3  
CONECT      C9     3 C10  C2   H9  
CONECT      O3     2 C2   C4  
CONECT      C4     4 O3   C8   C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C4   C7  1H8  2H8  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H9     1 C9  
CONECT      H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 N13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
END
HET    4SR             41
HETSYN     4SR (S)-ROLIPRAM
HETNAM     4SR (4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-
HETNAM   2 4SR 2-ONE
FORMUL      4SR    C16 H21 N1 O3

RESIDUE   4ST     65
CONECT      CAB    4 OAQ 1HAB 2HAB 3HAB 
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 1HAA 2HAA 3HAA 
CONECT      CAN    4 CBD  CBE 1HAN 2HAN 
CONECT      CBE    4 CAN  OAR  NBG  HBE 
CONECT      OAR    2 CBE  CBI 
CONECT      CBI    4 CBF  OAR  CAC  NBH 
CONECT      CAC    4 CBI 1HAC 2HAC 3HAC 
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 1HAL 2HAL 
CONECT      CAJ    4 CAL  CAI 1HAJ 2HAJ 
CONECT      CAI    4 CAJ  CAK 1HAI 2HAI 
CONECT      CAK    4 CAI  CAT 1HAK 2HAK 
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 1HAM 2HAM 
CONECT      NAP    3 CAM  CAS  HAP 
CONECT      CAS    3 CAW  NAP  OAD 
CONECT      OAD    1 CAS 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      HNO    1 NAO 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HBD    1 CBD 
CONECT      HBF    1 CBF 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT      HBE    1 CBE 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT      HAH    1 CAH 
CONECT      HAP    1 NAP 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
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*  C3*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    4SU             34
HETNAM     4SU 4-THIOURIDINE-5'-MONOPHOSPHATE
FORMUL      4SU    C9 H13 N2 O8 P1 S1

RESIDUE   4TA     76
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C5     3 C5M  C6   C4  
CONECT      C6     3 C5   N1   H6  
CONECT      N1     3 C6   C1*  C2  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  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' 1H5' 2H5' 
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 1H6A 2H6A 
CONECT      O4*    2 C1*  C4* 
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     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H5'    1 C5' 
CONECT     2H5'    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     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      HN3    1 N3  
END
HET    4TA             76
HETNAM     4TA P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL))
HETNAM   2 4TA TETRAPHOSPHATE
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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT      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 1H5U 2H5U 
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  1H3B 2H3B 
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* 1H5* 2H5* 
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  1H6N 2H6N 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H5U    1 C5U 
CONECT     2H5U    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     1H5*    1 C5* 
CONECT     2H5*    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     1H6N    1 N6  
CONECT     2H6N    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
HETNAM   2 4TC TETRAPHOSPHATE
FORMUL      4TC    C20 H29 N7 O20 P4

RESIDUE   4TP     23
CONECT      N      3 CA   H   2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG1  CG2  HB  
CONECT      OG1    2 CB   HG1 
CONECT      CG2    4 CB   OP4 1HG2 2HG2 
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   2HOP 
CONECT      OP3    2 P   3HOP 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT      HB     1 CB  
CONECT      HG1    1 OG1 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
END
HET    4TP             23
HETNAM     4TP 4-HYDROXY-L-THREONINE-5-MONOPHOSPHATE
FORMUL      4TP    C4 H10 N1 O7 P1

RESIDUE   4TR     40
CONECT      S1     4 N1   O1   O2   O3  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      O3     2 S1   C1  
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      C1     3 O3   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   C7  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5  BR   
CONECT      C7     4 C4  1H7  2H7   N3  
CONECT      C8     2 C9   N2  
CONECT      N2     1 C8  
CONECT      C9     3 C8   C14  C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  N3   C13 
CONECT      C13    3 C12  H13  C14 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
END
HET    4TR             40
HETSYN     4TR 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-
HETSYN   2 4TR 4H-[1,2,4]-TRIAZOLE
HETNAM     4TR 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)
HETNAM   2 4TR AMINO]METHYL}PHENYL SULFAMATE
FORMUL      4TR    C16 H13 N6 O3 BR1 S1

RESIDUE   4TZ     40
CONECT      S2     4 O3   N1   O1   O2  
CONECT      O1     1 S2  
CONECT      O2     1 S2  
CONECT      O3     2 S2   C14 
CONECT      N1     3 S2  1HN1 2HN1 
CONECT      N2     3 C3   C10  N3  
CONECT      N3     3 N2   C1   C2  
CONECT      N4     2 C1   N5  
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   C8   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C9   C7  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C3   C7   H8  
CONECT      C9     2 N6   C6  
CONECT      C10    4 N2   C11 1H10 2H10 
CONECT      C11    3 C10  C16  C12 
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      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
END
HET    4TZ             40
HETSYN     4TZ 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,
HETSYN   2 4TZ 4]-TRIAZOLE
HETNAM     4TZ 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]
HETNAM   2 4TZ METHYL}PHENYL SULFAMATE
FORMUL      4TZ    C16 H14 N6 O3 S1

RESIDUE   4UN     53
CONECT      O16    1 S13 
CONECT      S13    4 O16  N8   O14  O15 
CONECT      O14    1 S13 
CONECT      O15    2 S13  H15 
CONECT      N8     3 S13  C4   HN8 
CONECT      C4     3 N8   C1   C5  
CONECT      C5     3 C4   C2   H5  
CONECT      C2     3 C5   C6   H2  
CONECT      C6     3 C2   C49  C3  
CONECT      C3     3 C6   C1   H3  
CONECT      C1     3 C4   C3   H1  
CONECT      C49    4 C6   C10 1H49 2H49 
CONECT      C10    4 C49  C17  C19  C18 
CONECT      C17    3 C10  N23  N22 
CONECT      N22    2 C17  O29 
CONECT      O29    2 N22  C27 
CONECT      C27    3 O29  C28  N23 
CONECT      C28    4 C27 1H28 2H28 3H28 
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 1H24 2H24 3H24 
CONECT      N21    2 C18  C26 
CONECT      C19    4 C10  C36 1H19 2H19 
CONECT      C36    3 C19  C41  C40 
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     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H39    1 C39 
CONECT      H43    1 C43 
CONECT      H40    1 C40 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      HN8    1 N8  
CONECT      H15    1 O15 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    4UN             53
HETNAM     4UN {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-
HETNAM   2 4UN PHENYLPROPYL]PHENYL}SULFAMIC ACID
FORMUL      4UN    C21 H21 N5 O5 S1

RESIDUE   501     45
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   C3   C42 
CONECT      C3     3 C2   N10  C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6  CL41 
CONECT      C6     3 C1   C5   H6  
CONECT      N10    3 C3   H10  C11 
CONECT      C11    3 N10  N15  N12 
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  H18  C19 
CONECT      C19    3 N14  C18  N21 
CONECT      N21    3 C19  H21  C22 
CONECT      C22    4 N21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C26 
CONECT      C26    4 C23 1H26 2H26  C29 
CONECT      C29    4 C26 1H29 2H29 3H29 
CONECT      C37    4 C17 1H37 2H37 3H37 
CONECT     CL41    1 C5  
CONECT      C42    4 C2  1H42 2H42 3H42 
CONECT      H10    1 N10 
CONECT      H18    1 C18 
CONECT      H21    1 N21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
END
HET    501             45
HETNAM     501 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]
HETNAM   2 501 TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
FORMUL      501    C17 H21 N6 CL1

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   S1   C8  
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 1H12 2H12 
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  
xxCONECT      HO2    1 O2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      HO5    1 O5  
END
HET    509             29
HETNAM     509 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-
HETNAM   2 509 CARBOXYLIC ACID
FORMUL      509    C13 H9 O5 BR1 S1

RESIDUE   512     19
CONECT      C1     3 S3   C2   H1  
CONECT      C2     3 C1   C5  BR19 
CONECT      S3     2 C1   C4  
CONECT      C4     3 S3   C6   C5  
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 1H9  2H9  
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     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT     HO14    1 O14 
xxCONECT     HO15    1 O15 
END
HET    512             19
HETNAM     512 4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      512    C7 H5 O5 BR1 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 1H18 2H18 
CONECT      C19    3 O1   N17  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    514             31
HETNAM     514 (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-
HETNAM   2 514 C]PYRAZOL-5-IUM
FORMUL      514    C14 H11 N4 O2

RESIDUE   515     90
CONECT      C1     3 C2   C6   C16 
CONECT      C2     3 C1   C3   N4  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C1   C5   C19 
CONECT      N4     3 C2   C8   C26 
CONECT      C9     4 N1   C11  C7  1H9  
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 1H12 2H12 
CONECT      C13    4 C12  C15 1H13 2H13 
CONECT      C14    4 O1   C20 1H14 2H14 
CONECT      C15    4 C13  C20 1H15 2H15 
CONECT      O1     2 C14  C32 
CONECT      O4     1 C10 
CONECT      C23    4 C10 1H23 2H23 3H23 
CONECT      C8     3 N4   O5   C24 
CONECT      O8     1 C11 
CONECT      C7     4 C5   C9  1H7  2H7  
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 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C25  C29 1H30 
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 1H33 
CONECT      C34    3 C33  C35  C41 
CONECT      C35    3 C34  C36  C44 
CONECT      C36    3 C35  C37 1H36 
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 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C6   C18 1H19 
CONECT      C20    4 C14  C15 1H20 2H20 
CONECT      O2     2 C24 1H2  
CONECT      C41    3 C34  C42 1H41 
CONECT      C42    3 C41  C43 1H42 
CONECT      C43    3 C42  C44 1H43 
CONECT      C44    3 C35  C43 1H44 
CONECT     1H41    1 C41 
CONECT     1H42    1 C42 
CONECT     1H43    1 C43 
CONECT     1H44    1 C44 
CONECT     1H36    1 C36 
CONECT     1H33    1 C33 
xxCONECT      H11    1 O11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H2     1 N2  
CONECT     1H9     1 C9  
CONECT      H1     1 N1  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H30    1 C30 
xxCONECT      H10    1 O10 
CONECT     1H2     1 O2  
END
HET    515             90
HETSYN     515 COMPOUND 23
HETNAM     515 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-
HETNAM   2 515 CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]
HETNAM   3 515 PENTYL}OXY)-2-NAPHTHOIC ACID
FORMUL      515    C40 H37 N3 O10

RESIDUE   517     35
CONECT      N22    3 C21  C24 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  C5   C20  H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C5     3 C19  C7   C3  
CONECT      C7     3 C5   C6   C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C3     3 C5   N1   O4  
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 1H16 2H16 
CONECT     HN22    1 N22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     HN12    1 N12 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
END
HET    517             35
HETNAM     517 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-
HETNAM   2 517 YL}UREA
FORMUL      517    C15 H14 N4 O2

RESIDUE   521     29
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   C8   S1  
CONECT      N1     3 S2   C11  C9  
CONECT      N2     3 S2   C12  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 1H11 2H11 
CONECT      C12    3 N2   C11  O1  
CONECT      O1     1 C12 
CONECT      S2     4 N1   N2   O3   O2  
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     1H11    1 C11 
CONECT     2H11    1 C11 
END
HET    521             29
HETNAM     521 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-
HETNAM   2 521 3-ONE 1,1-DIOXIDE
FORMUL      521    C12 H9 N2 O3 CL1 S2

RESIDUE   523     48
CONECT      N1     3 C6   C1*  C2  
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  1H5A 2H5A 3H5A 
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C1*    4 N1   O4*  C2*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O2A  O1A  O3A 
CONECT      O1A    2 PA  HO1A 
CONECT      O2A    1 PA  
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O2B  O3B  O1B 
CONECT      O1B    2 PB  HO1B 
CONECT      O2B    1 PB  
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O3G  O2G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  HO2G 
CONECT      O3G    2 PG  HO3G 
CONECT      HN3    1 N3  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT      H6     1 C6  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     HO3*    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO1A    1 O1A 
CONECT     HO1B    1 O1B 
CONECT     HO2G    1 O2G 
CONECT     HO3G    1 O3G 
END
HET    523             48
HETSYN     523 5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
HETNAM     523 2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN
HETNAM   2 523 TRIPHOSPHATE)
FORMUL      523    C10 H19 N3 O13 P3 1+

RESIDUE   529     44
CONECT      N1     3 C2   C5   C21 
CONECT      C2     4 N1   H21  C3   H2  
CONECT      C3     4 C2   H31  N4   H3  
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 1H12 2H12 
CONECT      C13    4 C11  C12 1H13 2H13 
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 1H25 2H25 3H25 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 N4  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H16    1 C16 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H19    1 C19 
CONECT      H23    1 C23 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H21    1 C2  
CONECT      H31    1 C3  
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  1HN  2HN  
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 1HB1 2HB1 
CONECT      CB2    4 CA   NG2 1HB2 2HB2 
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     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT     HOXT    1 OXT 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HG1    1 CG1 
CONECT     HNG2    1 NG2 
xxCONECT     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   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      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      H24    1 N24 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
END
HET    537             25
HETNAM     537 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
FORMUL      537    C14 H8 N2 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   C7   C22 
CONECT      C22    3 C20  C21  N1  
CONECT      N1     2 C22  C5  
CONECT      C4     4 C5  1H4  2H4  3H4  
CONECT      C5     3 N1   C4   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C21  C6   C8  
CONECT      C8     4 C7   O2  1H8  2H8  
CONECT      C9     3 O2   C14  C10 
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 1H15 2H15 
CONECT      C16    4 C12  C15  C17  C18 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    3 C16  N3   O3  
CONECT      O3     1 C18 
CONECT      C19    4 C15  N3  1H19 2H19 
CONECT      C23    4 N3   C25  C24  H23 
CONECT      C24    3 C23  O4   N2  
CONECT      N2     3 C24  O1   HN2 
CONECT      O1     2 N2   HO1 
CONECT      O4     1 C24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      N3     3 C18  C19  C23 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      HN2    1 N2  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H20    1 C20 
END
HET    541             59
HETNAM     541 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-
HETNAM   2 541 METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-
HETNAM   3 541 YL]PROPANAMIDE
FORMUL      541    C25 H27 N3 O4

RESIDUE   543     28
CONECT     CA      7 O1   O2   O3   O4   O5   O6   O   
CONECT      O1     3CA   1HO1 2HO1 
CONECT      O2     3CA   1HO2 2HO2 
CONECT      O3     3CA   1HO3 2HO3 
CONECT      O4     3CA   1HO4 2HO4 
CONECT      O5     3CA   1HO5 2HO5 
CONECT      O6     3CA   1HO6 2HO6 
CONECT      C1     4 C2   O   1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      O      3CA    C1   HO  
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
CONECT     1HO6    1 O6  
CONECT     2HO6    1 O6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      HO     1 O   
END
HET    543             28
HETNAM     543 CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED
FORMUL      543    C2 H18 O7 CA1 2+

RESIDUE   544     70
CONECT      N      3 CA   C1A  HN  
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CD2    3 CG   CE2 1HD2 
CONECT      CE1    3 CD1  CZ  1HE1 
CONECT      CE2    3 CD2  CZ  1HE2 
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   C3A 
CONECT      C1A    4 N    C1F  C1B 1H1A 
CONECT      C1F    4 C1A  C1G 1H1F 2H1F 
CONECT      C1B    4 C1A 1H1B 2H1B 3H1B 
CONECT      C1H    3 C1I  C1M  C1G 
CONECT      C1I    3 C1H  C1J 1H1I 
CONECT      C1J    3 C1I  C1K 1H1J 
CONECT      C1K    3 C1J  C1L 1H1K 
CONECT      C1L    3 C1K  C1M 1H1L 
CONECT      C1M    3 C1H  C1L 1H1M 
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 1H3E 2H3E 3H3E 
CONECT      C3I    3 C3G  C3N  C3J 
CONECT      C3N    3 C3I  C3M 1H3N 
CONECT      C3M    3 C3N  C3L 1H3M 
CONECT      C3L    3 C3M  C3K 1H3L 
CONECT      C3K    3 C3L  C3J 1H3K 
CONECT      C3J    3 C3I  C3K 1H3J 
CONECT      C3A    4 OH   C3B 1H3A 2H3A 
CONECT      C3B    4 C3C  C3A 1H3B 2H3B 
CONECT      O2     1 C   
CONECT      O1     2 C   1HO1 
CONECT      C      3 CA   O2   O1  
CONECT     1H1K    1 C1K 
CONECT     1H1L    1 C1L 
CONECT     1H1M    1 C1M 
CONECT     1H1I    1 C1I 
CONECT     1H1J    1 C1J 
CONECT     1H1F    1 C1F 
CONECT     2H1F    1 C1F 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     3H1B    1 C1B 
CONECT     1H1A    1 C1A 
CONECT      HN     1 N   
CONECT     1HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HO1    1 O1  
CONECT     1HD2    1 CD2 
CONECT     1HE2    1 CE2 
CONECT     1HE1    1 CE1 
CONECT     1HD1    1 CD1 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H3E    1 C3E 
CONECT     2H3E    1 C3E 
CONECT     3H3E    1 C3E 
CONECT     1H3J    1 C3J 
CONECT     1H3K    1 C3K 
CONECT     1H3L    1 C3L 
CONECT     1H3M    1 C3M 
CONECT     1H3N    1 C3N 
END
HET    544             70
HETSYN     544 GW409544
HETNAM     544 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-
HETNAM   2 544 METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC
HETNAM   3 544 ACID
FORMUL      544    C31 H32 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 1H14 2H14 
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 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      O18    1 C17 
CONECT      N16    3 C15 1H16 2H16 
CONECT      O22    1 C21 
CONECT      C6     4 C20  N5   C1   H6  
CONECT      N5     3 C6   C4   O28 
CONECT      C4     4 N5   C3  1H4  2H4  
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 1H30 2H30 
CONECT      O31    2 C30  H31 
CONECT      O64    2 C1   H64 
CONECT      O13    2 C12  H13 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 O13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT      H19    1 N19 
CONECT      H20    1 C20 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H64    1 O64 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 O31 
CONECT      H29    1 O29 
CONECT      H3     1 C3  
CONECT      H32    1 O32 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H28    1 O28 
END
HET    545             66
HETSYN     545 SB-243545
HETNAM     545 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,
HETNAM   2 545 5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC
HETNAM   3 545 ACID BUTYL ESTER
FORMUL      545    C21 H33 N3 O9

RESIDUE   547     56
CONECT      C1     3 N2   C6   H1  
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   O9   C4  
CONECT      C4     3 C3   C11  C5  
CONECT      C5     3 C4   C6   N34 
CONECT      C6     3 C1   C5   H6  
CONECT      O9     2 C3   C10 
CONECT      C10    3 O9   C23  C11 
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 1H35 2H35 
CONECT      C36    4 C35  N39 1H36 2H36 
CONECT      N39    3 C36  C46  C42 
CONECT      C42    4 N39  C43 1H42 2H42 
CONECT      C43    4 C42  N44 1H43 2H43 
CONECT      N44    3 C43  C45 HN44 
CONECT      C45    4 N44  C46 1H45 2H45 
CONECT      C46    4 N39  C45 1H46 2H46 
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     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     HN44    1 N44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
END
HET    547             56
HETSYN     547 FURANOPYRIDINE 8
HETNAM     547 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]
HETNAM   2 547 PYRIDIN-4-AMINE
FORMUL      547    C25 H26 N4 O1

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 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20  C25  C26 
CONECT      C20    3 C15  C19  C21 
CONECT      C23    4 C16 1H23 2H23 3H23 
CONECT      C24    4 C16 1H24 2H24 3H24 
CONECT      C25    4 C19 1H25 2H25 3H25 
CONECT      C26    4 C19 1H26 2H26 3H26 
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 
xxCONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    564             55
HETSYN     564 CD564
HETNAM     564 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-
HETNAM   2 564 2-CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      564    C26 H26 O3

RESIDUE   565     44
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   F10  C3  
CONECT      C3     3 C2   C11  C4  
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 1H11 2H11 
CONECT      C12    4 C11  N20  C15  H12 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C15  N19  O22 
CONECT      N19    3 C16  C25  C30 
CONECT      N20    3 C12 1H20 2H20 
CONECT      O22    1 C16 
CONECT      C25    4 N19  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  N28 1H27 2H27 
CONECT      N28    3 C27  C29 HN28 
CONECT      C29    3 N28  O42  C30 
CONECT      C30    4 N19  C29  C37  H30 
CONECT      C37    4 C30 1H37 2H37 3H37 
CONECT      O42    1 C29 
CONECT      F44    1 C6  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     HN28    1 N28 
CONECT      H30    1 C30 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    565             44
HETNAM     565 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)
HETNAM   2 565 BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE
FORMUL      565    C16 H20 N3 O2 F3

RESIDUE   566     43
CONECT      C1     4 C2   C6  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   N19  C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C15    3 O38  N19  C16 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18  C33  H17 
CONECT      C18    4 C17  N19 1H18 2H18 
CONECT      N19    3 C3   C15  C18 
CONECT      C24    3 C29  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    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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    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-
HETNAM   2 566 CARBOXAMIDE
FORMUL      566    C17 H22 N2 O2

RESIDUE   568     85
CONECT      O1     2 C2   C5  
CONECT      C2     4 O1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4   N8   H3  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 O1   C4   C6   H5  
CONECT      C6     4 C5   O7  1H6C 2H6C 
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 1H13 2H13 
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 1H29 2H29 
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 1H39 2H39 
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     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H8     1 N8  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H7     1 O7  
CONECT      H11    1 C11 
CONECT      H20    1 C20 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
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     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H36    1 O36 
CONECT      H35    1 C35 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H41    1 C41 
CONECT      H45    1 C45 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
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   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 1H3E 2H3E 3H3E 
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 1H3A 2H3A 
CONECT      C3B    4 C3C  C3A 1H3B 2H3B 
CONECT      O2     1 C   
CONECT      O1     2 C    HO1 
CONECT      C      3 CA   O2   O1  
xxCONECT      HO1    1 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     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H3E    1 C3E 
CONECT     2H3E    1 C3E 
CONECT     3H3E    1 C3E 
CONECT      H3J    1 C3J 
CONECT      H3K    1 C3K 
CONECT      H3L    1 C3L 
CONECT      H3M    1 C3M 
CONECT      H3N    1 C3N 
CONECT      H1B    1 C1B 
CONECT      H1C    1 C1C 
CONECT      H1D    1 C1D 
CONECT      H1E    1 C1E 
CONECT      H1I    1 C1I 
CONECT      H1J    1 C1J 
CONECT      H1K    1 C1K 
CONECT      H1L    1 C1L 
CONECT      H1M    1 C1M 
END
HET    570             71
HETSYN     570 GI262570
HETNAM     570 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-
HETNAM   2 570 OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
FORMUL      570    C34 H30 N2 O5

RESIDUE   572     39
CONECT      O30    2 H30  C14 
CONECT      C14    4 O30 1H14 2H14  C7  
CONECT      C7     3 C14  N3   N4  
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   C18  C19 
CONECT      C19    4 N1   C15 1H19 2H19 
CONECT      C15    4 C19  N17 1H15 2H15 
CONECT      N17    3 C15  C16  S28 
CONECT      S28    4 N17  O25  O12  N22 
CONECT      O25    1 S28 
CONECT      N22    3 S28  C13  C11 
CONECT      C13    4 N22 1H13 2H13 3H13 
CONECT      C11    4 N22 1H11 2H11 3H11 
CONECT      O12    1 S28 
CONECT      C16    4 N17  C18 1H16 2H16 
CONECT      C18    4 N1   C16 1H18 2H18 
CONECT      H30    1 O30 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    572             39
HETSYN     572 CP-166572, 2-HYDROXYMETHYL-4-(4-N,N-
HETSYN   2 572 DIMETHYLAMINOSULFONYL-1-PIPERAZINO)-PYRIMIDINE
HETNAM     572 4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-
HETNAM   2 572 DIMETHYLPIPERAZINE-1-SULFONAMIDE
FORMUL      572    C11 H19 N5 O3 S1

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  1H21 2H21 3H21 
CONECT      HN2    1 N2  
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H10    1 C10 
CONECT      H18    1 C18 
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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    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 N3 O1 F1 S1

RESIDUE   580     38
CONECT      C1     3 C5   C2   C16 
CONECT      C2     3 C1   C15  N3  
CONECT      N3     2 C2   N4  
CONECT      N4     3 N3   C5   C6  
CONECT      C5     3 C1   N4   C8  
CONECT      C6     4 N4   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C5   C7  1H8  2H8  
CONECT      C15    3 C2   N30  C26 
CONECT      C16    3 C1   C21  C17 
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  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  N30  C35 
CONECT      N30    2 C15  C29 
CONECT      F34    1 C19 
CONECT      C35    4 C29 1H35 2H35 3H35 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H26    1 C26 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    580             38
HETNAM     580 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-
HETNAM   2 580 DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE
FORMUL      580    C18 H16 N3 F1

RESIDUE   587    143
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3   N7   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      C8     3 N7   C9   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 1H12 2H12 
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 1H16 2H16 
CONECT      C17    4 C16  C18  C36  H17 
CONECT      C18    4 C17  C19  H18  O13 
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 1H23 2H23 
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 1H30 2H30 
CONECT      C31    4 C30  C32  O11  H31 
CONECT      C32    4 C31  C33  O12  H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C29  C33 1H34 2H34 
CONECT      C35    4 C11 1H35 2H35 3H35 
CONECT      C36    4 C17 1H36 2H36 3H36 
CONECT      C37    4 C19 1H37 2H37 3H37 
CONECT      C38    4 C21  C39 1H38 2H38 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C41    4 C25 1H41 2H41 3H41 
CONECT      C42    4 C27 1H42 2H42 3H42 
CONECT      C43    4 O7  1H43 2H43 3H43 
CONECT      C44    4 O8  1H44 2H44 3H44 
CONECT      C45    4 O11 1H45 2H45 3H45 
CONECT      C58    3 O12  C59  C60 
CONECT      C59    3 C58  H59  C62 
CONECT      C60    3 C58  H60  C61 
CONECT      C61    3 C60  C63  C64 
CONECT      C62    3 C59  H62  C63 
CONECT      C63    3 C61  C62  N65 
CONECT      C64    3 C61  H64  C66 
CONECT      N65    3 C63  C66  C67 
CONECT      C66    3 C64  N65  H66 
CONECT      C67    4 N65 1H67 2H67 3H67 
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 0HO1 
CONECT      O11    2 C31  C45 
CONECT      O12    2 C32  C58 
CONECT      O13    2 C18 3HO1 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      HO6    1 O6  
CONECT     0HO1    1 O10 
CONECT      H60    1 C60 
CONECT      H64    1 C64 
CONECT      H66    1 C66 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT      H62    1 C62 
CONECT      H59    1 C59 
CONECT     3HO1    1 O13 
CONECT     3H67    1 C67 
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 HO6  C24 
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   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C5   H6   C1  
CONECT      C1     3 C2   C6   C17 
CONECT      C17    3 C1   H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C18  O1   N3  
CONECT      O1     1 C19 
CONECT      N3     3 C19 1HN3 2HN3 
CONECT      C7     4 C5  1H7  2H7   C9  
CONECT      C9     4 C7   H9   N1   C11 
CONECT      N1     3 C9   HN1  S1  
CONECT      S1     4 N1   O4   O2   C20 
CONECT      O4     1 S1  
CONECT      O2     1 S1  
CONECT      C20    4 S1  1H20 2H20 3H20 
CONECT      C11    3 C9   O8   N2  
CONECT      O8     1 C11 
CONECT      N2     3 C11  HN2  C12 
CONECT      C12    4 N2  1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C15 
CONECT      C15    4 C13 1H15 2H15  C14 
CONECT      C14    4 C15 1H14 2H14  C16 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C26    3 N4   C27  C25 
CONECT      C27    3 C26  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  H29  C30 
CONECT      C30    3 C29  H30  C25 
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     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      HN1    1 N1  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HN2    1 N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
xxCONECT      H10    1 O10 
END
HET    588             73
HETSYN     588 COMPOUND 17
HETNAM     588 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-
HETNAM   2 588 PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC
HETNAM   3 588 ACID
FORMUL      588    C27 H32 N4 O9 S1

RESIDUE   598     61
CONECT      S1     2 C5   C2  
CONECT      C2     3 S1   C6   C3  
CONECT      C3     3 C2   O9   C4  
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  1H10 2H10  C11 
CONECT      C11    3 C10  O15  O14 
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  H21  C22 
CONECT      C22    3 C21  N28  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C20  C23  H24 
CONECT      N28    3 C22  H28  C29 
CONECT      C29    4 N28  H29  C30  C34 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  N32 
CONECT      N32    3 C31  C33  S44 
CONECT      C33    4 N32 1H33 2H33  C34 
CONECT      C34    4 C29  C33 1H34 2H34 
CONECT      S44    4 N32  O60  O59  C45 
CONECT      C45    4 S44 1H45 2H45  C46 
CONECT      C46    3 C45  C49  C53 
CONECT      C49    3 C46  H49  C50 
CONECT      C50    3 C49  H50  C51 
CONECT      C51    3 C50  H51  C52 
CONECT      C52    3 C51  H52  C53 
CONECT      C53    3 C46  C52  H53 
CONECT      O59    1 S44 
CONECT      O60    1 S44 
xxCONECT      HO7    1 O7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      H14    1 O14 
CONECT      H21    1 C21 
CONECT      H28    1 N28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT      H49    1 C49 
CONECT      H50    1 C50 
CONECT      H51    1 C51 
CONECT      H52    1 C52 
CONECT      H53    1 C53 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
END
HET    598             61
HETNAM     598 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-
HETNAM   2 598 (CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-
HETNAM   3 598 CARBOXYLIC ACID
FORMUL      598    C25 H24 N2 O7 S3

RESIDUE   59A     38
CONECT      C2     4 O1   C3   H2   C7  
CONECT      O1     2 C2   C3  
CONECT      C3     4 C2   O1   C4   H3  
CONECT      C4     3 C3   N1   O4  
CONECT      O4     1 C4  
CONECT      N1     3 C4   C5   HN1 
CONECT      C5     4 N1   C6   H5   C10 
CONECT      C6     3 C5   O5   OA  
CONECT      O5     2 C6   HO5 
CONECT      C10    4 C5   H10  C11  C12 
CONECT      C12    4 C10 1H12 2H12  C13 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      OA     1 C6  
CONECT      C7     3 C2   O2   O3  
CONECT      O2     1 C7  
CONECT      O3     2 C7   C8  
CONECT      C8     4 O3  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9  3H9  
xxCONECT      HO5    1 O5  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
END
HET    59A             38
HETSYN     59A CA059, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-
HETSYN   2 59A L-ISOLEUCINE
HETNAM     59A N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-
HETNAM   2 59A ISOLEUCINE
FORMUL      59A    C12 H19 N1 O6

RESIDUE   5AA     44
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O3P    2 P   3HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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      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  1H9  2H9  3H9  
CONECT      C10    4 N6  1H10 2H10 3H10 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2*  H1  
CONECT      C3*    4 C4*  C2*  N3*  H3* 
CONECT      N3*    3 C3* 1H3* 2H3* 
CONECT      O1P    1 P   
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT     1H3*    1 N3* 
CONECT     2H3*    1 N3* 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
xxCONECT     2HOP    1 O2P 
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   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  1HN6 2HN6 
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' 1H5' 2H5' 3H5' 
CONECT      O4'    2 C1'  C4' 
CONECT      O2'    2 C2' 'HO2 
CONECT      O3'    2 C3' 'HO3 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     3H5'    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   5AF     73
CONECT      C1     4 C5   H2   H4   H3  
CONECT      C5     4 C1   C8   H6   H7  
CONECT      C8     4 C5   N17  H16  C9  
CONECT      C9     4 C8   H15  H14  C10 
CONECT      C10    4 C9  1H1  3H1  2H1  
CONECT      N17    3 C8   C19  H18 
CONECT      C19    4 N17  N20  C23  H19 
CONECT      N20    3 C19 1H2  2H2  
CONECT      C23    3 C19  C28  C24 
CONECT      C28    3 C23  H29  C30 
CONECT      C30    3 C28 1H3   C32 
CONECT      C24    3 C23  C26  H25 
CONECT      C26    3 C24  C32  H27 
CONECT      C32    3 C30  C26  C33 
CONECT      C33    3 C32  C34  O38 
CONECT      O38    2 C33  C39 
CONECT      C34    3 C33  H35  C36 
CONECT      C36    3 C34  H37  C39 
CONECT      C39    3 O38  C36  C40 
CONECT      C40    3 C39  C41  C45 
CONECT      C45    3 C40  C47  H46 
CONECT      C47    3 C45  C49  H48 
CONECT      C41    3 C40 2H4   C43 
CONECT      C43    3 C41  H44  C49 
CONECT      C49    3 C47  C43  C50 
CONECT      C50    4 C49  N54  N51  H50 
CONECT      N51    3 C50 2H5  3H5  
CONECT      N54    3 C50  H55  C56 
CONECT      C56    4 N54  H57  C65  C58 
CONECT      C65    4 C56  H67  H66  C68 
CONECT      C68    4 C65  H70  H69 1H7  
CONECT      C58    4 C56  H59  H60  C61 
CONECT      C61    4 C58  H64 2H6  3H6  
CONECT     1H2     1 N20 
CONECT     2H2     1 N20 
CONECT      H18    1 N17 
CONECT      H16    1 C8  
CONECT      H6     1 C5  
CONECT      H7     1 C5  
CONECT      H2     1 C1  
CONECT      H4     1 C1  
CONECT      H3     1 C1  
CONECT      H15    1 C9  
CONECT      H14    1 C9  
CONECT     1H1     1 C10 
CONECT     3H1     1 C10 
CONECT     2H1     1 C10 
CONECT      H29    1 C28 
CONECT     1H3     1 C30 
CONECT      H27    1 C26 
CONECT      H25    1 C24 
CONECT      H35    1 C34 
CONECT      H37    1 C36 
CONECT     2H4     1 C41 
CONECT      H44    1 C43 
CONECT      H48    1 C47 
CONECT      H46    1 C45 
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     1H7     1 C68 
CONECT      H59    1 C58 
CONECT      H60    1 C58 
CONECT      H64    1 C61 
CONECT     2H6     1 C61 
CONECT     3H6     1 C61 
CONECT     2H5     1 N51 
CONECT     3H5     1 N51 
CONECT      H19    1 C19 
CONECT      H50    1 C50 
END
HET    5AF             73
HETNAM     5AF 2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      5AF    C28 H40 N4 O1

RESIDUE   5AM     84
CONECT      C1     4 C8   O2  1H1  2H1  
CONECT      C3     3 O14  O2   N4  
CONECT      C7     3 N20  N23  C6  
CONECT      C8     3 C1   C13  C9  
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 C5   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C22    3 C25  O21  N23 
CONECT      N23    2 C7   C22 
CONECT      N26    3 C27  C25  C31 
CONECT      C27    4 N26  C28 1H27 2H27 
CONECT      N29    3 C32  C28  C30 
CONECT      C30    4 N29  C31 1H30 2H30 
CONECT      C31    4 N26  C30 1H31 2H31 
CONECT      C32    3 N29  O34  C33 
CONECT      C33    4 C32  C35 1H33 2H33 
CONECT      C35    4 C33  C36 1H35 2H35 
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 1H17 2H17 
CONECT      C18    4 C17  N19 1H18 2H18 
CONECT      N19    3 C18 1H19 2H19 
CONECT      N20    2 C7   O21 
CONECT      O21    2 C22  N20 
CONECT      O24    2 C6  HO24 
CONECT      C25    4 C22  N26 1H25 2H25 
CONECT      C28    4 C27  N29 1H28 2H28 
CONECT      O34    1 C32 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    3 C36  C39  C38 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT     HO24    1 O24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H36    1 C36 
CONECT     2H36    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-
HETNAM   2 5AM PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-
HETNAM   3 5AM 3-YL)METHYL]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  1HN  2HN  
CONECT      F5     1 C5  
CONECT      F3     1 C3  
CONECT      HC2    1 C2  
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    5AN             14
HETNAM     5AN 3,5-DIFLUOROANILINE
FORMUL      5AN    C6 H5 N1 F2

RESIDUE   5AP     45
CONECT     CL2     1 C17 
CONECT      C17    3CL2   C16  C11 
CONECT      C16    3 C17  C14  H16 
CONECT      C14    3 C16  C13 CL1  
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  N9   C19 
CONECT      C19    3 C10  C22  C20 
CONECT      C20    4 C19 1H20 2H20  N21 
CONECT      N21    3 C20 1H21 2H21 
CONECT      C22    3 C19  N23  N1  
CONECT      N23    3 C22 1H23 2H23 
CONECT      N9     2 C10  C2  
CONECT      C2     3 N9   N1   C3  
CONECT      N1     2 C22  C2  
CONECT      C3     3 C2   C8   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   O25 
CONECT      O25    2 C5   C28 
CONECT      C28    4 O25 1H28 2H28 3H28 
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 1H29 2H29 3H29 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      H8     1 C8  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H6     1 C6  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H4     1 C4  
END
HET    5AP             45
HETNAM     5AP 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-
HETNAM   2 5AP DIMETHOXYPHENYL)PYRIMIDIN-4-AMINE
FORMUL      5AP    C19 H18 N4 O2 CL2

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* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
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  1H6  2H6  
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 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1S    1 N1S 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    5AS             43
HETNAM     5AS 5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE
FORMUL      5AS    C12 H18 N6 O6 S1

RESIDUE   5AT     32
CONECT      N5*    31HN5 2HN5  C5* 
CONECT      N1     3 C6   C2   C1* 
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   H3   C4  
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*    41H2*  C1*  C3* 2H2* 
CONECT      C5*    4 N5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT     1HN5    1 N5* 
CONECT     2HN5    1 N5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT      H71    1 C7  
CONECT      H72    1 C7  
CONECT      H73    1 C7  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
END
HET    5AT             32
HETNAM     5AT 5'-AMINO-5'-DEOXYTHYMIDINE
FORMUL      5AT    C10 H15 N3 O4

RESIDUE   5AX     29
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   O7   N2  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C1     4 C2   O5  1H1  2H1  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H1     1 C1  
CONECT     2H1     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   5BN     38
CONECT      N22    3 C21 1H22 2H22 
CONECT      C21    4 N22  C20 1H21 2H21 
CONECT      C20    4 C21  N19 1H20 2H20 
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     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    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)
HETNAM   2 5BN BENZO[CD]INDOL-2(1H)-ONE
FORMUL      5BN    C17 H15 N4 O1 F1

RESIDUE   5BR     17
CONECT     BR1     1 C1  
CONECT      C1     4BR1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    5BR             17
HETNAM     5BR 1-BROMOPENTANE
FORMUL      5BR    C5 H11 BR1

RESIDUE   5BU     34
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  O2*  H2*  C1* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6  BR   
CONECT      C6     3 N1   C5   H6  
CONECT     BR      1 C5  
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
END
HET    5BU             34
HETNAM     5BU 5-BROMO-URIDINE-5'-MONOPHOSPHATE
FORMUL      5BU    C9 H12 N2 O9 BR1 P1

RESIDUE   5CA     48
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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* 1H5* 2H5* 
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* 2HO* 
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H3S    1 N3S 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 SG  
CONECT      H      1 N   
CONECT      HN2    1 N   
END
HET    5CA             48
HETNAM     5CA 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE
FORMUL      5CA    C13 H19 N7 O7 S2

RESIDUE   5CB     52
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     3CL2   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 1H13 2H13 
CONECT      N14    3 C13  C15  H14 
CONECT      C15    3 N14  C16  O32 
CONECT      C16    4 C15  N18 1H16 2H16 
CONECT      C17    3CL3   N18  C19 
CONECT      N18    3 C16  C17  C20 
CONECT      C19    3 C17  N21  H19 
CONECT      C20    3 O1   N18  C22 
CONECT      N21    2 C19  C22 
CONECT      C22    3 C20  N21  N23 
CONECT      N23    3 C22  C24  H23 
CONECT      C24    4 N23  C25 1H24 2H24 
CONECT      C25    4 C24  C27 1H25 2H25 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 N14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H19    1 C19 
CONECT      H23    1 N23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
END
HET    5CB             52
HETNAM     5CB N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-
HETNAM   2 5CB OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-
HETNAM   3 5CB ACETAMIDE
FORMUL      5CB    C22 H20 N5 O2 CL2 S1

RESIDUE   5CD     31
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
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   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1H6N 2H6N 
CONECT      O2*    2 H2*  C2* 
CONECT      C2*    4 O2*  C1*  HA   C3* 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  HB  
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 C4* CL   1H5* 2H5* 
CONECT     CL      1 C5* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H2     1 C2  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H2*    1 O2* 
CONECT      HA     1 C2* 
CONECT      H3*    1 C3* 
CONECT      HB     1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
END
HET    5CD             31
HETNAM     5CD 5'-CHLORO-5'-DEOXYADENOSINE
FORMUL      5CD    C10 H12 N5 O3 CL1

RESIDUE   5CG     32
CONECT     CL5*    1 C5* 
CONECT      C5*    4CL5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    5CG             32
HETNAM     5CG 5'-CHLORO-5'-DEOXY-GUANOSINE
FORMUL      5CG    C10 H12 N5 O4 CL1

RESIDUE   5CL     12
CONECT      C1     3CL5   C2   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2  CL4   C4  
CONECT      C4     3 C3  CL1   C5  
CONECT      C5     3 C4  CL2   C6  
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   C6   C5A 
CONECT      C5A    4 C5  1H5A 2H5A 3H5A 
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
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 N1   C2   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C7     4 C11  C8  1H7  2H7  
CONECT      C8     4 C7   N1  1H8  2H8  
CONECT      C9     4 C10  N1  1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C7   C10  C12  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C4   O1  1H13 2H13 
CONECT      C14    3 C15  N2   O2  
CONECT      C15    3 C14  O3   C16 
CONECT      C16    3 C15  C17  H16 
CONECT      C19    2 N3   C18 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    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-
HETNAM   2 5CN METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE
FORMUL      5CN    C19 H21 N3 O3

RESIDUE   5CS     32
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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  1HN  2HN  
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  1HE  2HE  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HX     1 NX  
CONECT      HF     1 CF  
CONECT      HI     1 CI  
CONECT     1HN     1 NI  
CONECT     2HN     1 NI  
xxCONECT      HJ1    1 OJ1 
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   5DE     36
CONECT      O19    1 C15 
CONECT      C15    3 O19  O16  C7  
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C7     3 C15  C5   C8  
CONECT      C8     3 C7   N10  C9  
CONECT      N10    2 C8   N4  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C5     3 C7   C6   N4  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      N4     3 N10  C5   C3  
CONECT      C3     3 N4   C11  C2  
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 1H14 2H14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
END
HET    5DE             36
HETNAM     5DE 1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-
HETNAM   2 5DE CARBOXYLIC ACID ETHYL ESTER
FORMUL      5DE    C14 H17 N3 O2

RESIDUE   5DS     25
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      N1     3 C1   C2   C3  
CONECT      C2     4 N1  1H2  2H2  3H2  
CONECT      C3     3 N1   N2   S1  
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  1HN4 2HN4 
CONECT      S2     4 C5   N5   O2   O3  
CONECT      O2     1 S2  
CONECT      O3     1 S2  
CONECT      N5     3 S2  1HN5 2HN5 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
END
HET    5DS             25
HETNAM     5DS (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-
HETNAM   2 5DS YL]METHANESULFONAMIDE
FORMUL      5DS    C5 H11 N5 O2 S2

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  H19  C15 
CONECT      C15    3 C19  C10  F20 
CONECT      F20    1 C15 
CONECT      C10    3 C16  C15  N5  
CONECT      N5     3 C10  HN5  C2  
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  H9   C4  
CONECT      C4     3 C9   H4   C1  
CONECT      C1     3 C2   C4   C3  
CONECT      C3     3 C1   N8   O7  
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  H18  C22 
CONECT      C22    4 N18 1H22 2H22  C24 
CONECT      C24    4 C22 1H24 2H24  N26 
CONECT      N26    3 C24  C28  C27 
CONECT      C27    4 N26  C29 1H27 2H27 
CONECT      C29    4 C27  O31 1H29 2H29 
CONECT      O31    2 C29  C30 
CONECT      C30    4 O31  C28 1H30 2H30 
CONECT      C28    4 N26  C30 1H28 2H28 
CONECT      HN5    1 N5  
CONECT      H16    1 C16 
CONECT      H21    1 C21 
CONECT      H19    1 C19 
CONECT      H9     1 C9  
CONECT      H4     1 C4  
CONECT      H18    1 N18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
END
HET    5EA             50
HETNAM     5EA 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]
HETNAM   2 5EA PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-
HETNAM   3 5EA AMINE
FORMUL      5EA    C20 H19 N5 O2 F3 I1

RESIDUE   5EE     35
CONECT      S19    4 N22  O20  O21  C24 
CONECT      O20    1 S19 
CONECT      O21    1 S19 
CONECT      N22    3 S19  N1   H22 
CONECT      C24    3 S19  C30  S3  
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 1H1  2H1  
CONECT      C2     3 C1   C4   C3  
CONECT      C4     3 C2   C5   H4  
CONECT      C5     3 C4   C8   H5  
CONECT      C6     3 C3   C8  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   S1   C7   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      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H14    1 C14 
CONECT      H22    1 N22 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H27    1 C27 
CONECT      H3     1 C3  
END
HET    5EE             35
HETNAM     5EE 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-
HETNAM   2 5EE THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
FORMUL      5EE    C14 H10 N2 O3 CL2 S4

RESIDUE   5F1     30
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      O3*    2 C3*  HA  
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 C4*  F19 1H5* 2H5* 
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  1H6N 2H6N 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
END
HET    5F1             30
HETNAM     5F1 5'-FLUORO-2',5'-DIDEOXYADENOSINE
FORMUL      5F1    C10 H12 N5 O2 F1

RESIDUE   5FA     57
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1H6  2H6  
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* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  O2*  H2*  C1* 
CONECT      O2*    2 C2* 2HO* 
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     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
xxCONECT      H1G    1 O1G 
xxCONECT      H2D    1 O2D 
xxCONECT      H2E    1 O2E 
xxCONECT      H3E    1 O3E 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
END
HET    5FA             57
HETNAM     5FA ADENOSINE-5'-PENTAPHOSPHATE
FORMUL      5FA    C10 H18 N5 O19 P5

RESIDUE   5FC     36
CONECT      P      4 O5*  O2P  O3P  O1P 
CONECT      O2P    2 P   2HOP 
CONECT      O1P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      N1     3 C2   C6   C1* 
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N4   C5  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     3 C6   C4   C5A 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C5A    3 C5   O5A  H5A 
CONECT      O5A    1 C5A 
CONECT      O3P    2 P   3HOP 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H6     1 C6  
CONECT      H5A    1 C5A 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
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     28
CONECT      O2*    2 C2*  HO2 
CONECT      C2*    4 O2*  C3*  C1*  H2* 
CONECT      C3*    3 C2*  O3*  C4* 
CONECT      O3*    2 C3*  HO3 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 C4*  F19 1H5* 2H5* 
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     1 C6  
CONECT      HC2    1 C2  
CONECT      HC8    1 C8  
CONECT      H2*    1 C2* 
CONECT      HO2    1 O2* 
CONECT      HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
END
HET    5FD             28
HETNAM     5FD 5'-FLUORO-5'-DEOXYADENOSINE
FORMUL      5FD    C10 H9 N5 O3 F1

RESIDUE   5FE     96
CONECT      F6     1 C25 
CONECT      C25    4 F6   C4   F4   F5  
CONECT      F4     1 C25 
CONECT      F5     1 C25 
CONECT      C4     4 C25  C3   N5   H4  
CONECT      C3     4 C4   C2   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     3 C2   O1   O2  
CONECT      O2     1 C1  
CONECT      O1     2 C1   CA  
CONECT      CA     4 O1  1HA  2HA  3HA  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     3 N5   O6   C7  
CONECT      O6     1 C6  
CONECT      C7     4 C6   C29  N8   H7  
CONECT      C29    4 C7  1H29 2H29 3H29 
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   O9   C10 
CONECT      O9     1 C9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  O11  C12  H11 
CONECT      O11    2 C11  H1  
CONECT      C12    4 C11  N14  C13  H12 
CONECT      C13    4 C12  F3   F2   F1  
CONECT      F3     1 C13 
CONECT      F2     1 C13 
CONECT      F1     1 C13 
CONECT      N14    3 C12  C15  H14 
CONECT      C15    3 N14  O15  C16 
CONECT      O15    1 C15 
CONECT      C16    4 C15  N17  C33  H16 
CONECT      C33    4 C16  C35  C34  H33 
CONECT      C35    4 C33 1H35 2H35 3H35 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      N17    3 C16  C18  H17 
CONECT      C18    3 N17  O18  C19 
CONECT      O18    1 C18 
CONECT      C19    4 C18  N20  C36  H19 
CONECT      C36    4 C19  C38  C37  H36 
CONECT      C38    4 C36 1H38 2H38 3H38 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      N20    3 C19  C21  H20 
CONECT      C21    3 N20  O21  C22 
CONECT      O21    1 C21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C39  C24  H23 
CONECT      C39    4 C23 1H39 2H39 3H39 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H7     1 C7  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      HN8    1 N8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H1     1 O11 
CONECT      H12    1 C12 
CONECT      H14    1 N14 
CONECT      H16    1 C16 
CONECT      H17    1 N17 
CONECT      H19    1 C19 
CONECT      H20    1 N20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H36    1 C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    5FE             96
HETNAM     5FE 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-
HETNAM   2 5FE HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-
HETNAM   3 5FE BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-
HETNAM   4 5FE PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID METHYL
HETNAM   5 5FE ESTER
FORMUL      5FE    C29 H47 N5 O9 F6

RESIDUE   5FP     93
CONECT      F6     1 C25 
CONECT      C25    4 F6   C4   F4   F5  
CONECT      F4     1 C25 
CONECT      F5     1 C25 
CONECT      C4     4 C25  N5   C3   H4  
CONECT      C3     4 C4   O3   C2   H3  
CONECT      O3     2 C3   HO3 
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     3 C2   O2   O1  
CONECT      O2     2 C1   HO2 
CONECT      O1     1 C1  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     3 N5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     4 C6   N8   C29  H7  
CONECT      C29    4 C7  1H29 2H29 3H29 
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   C10  O9  
CONECT      O9     1 C9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12  O11  H11 
CONECT      O11    2 C11  H1  
CONECT      C12    4 C11  N14  C13  H12 
CONECT      C13    4 C12  F3   F2   F1  
CONECT      F3     1 C13 
CONECT      F2     1 C13 
CONECT      F1     1 C13 
CONECT      N14    3 C12  C15  H14 
CONECT      C15    3 N14  C16  O15 
CONECT      O15    1 C15 
CONECT      C16    4 C15  N17  C33  H16 
CONECT      C33    4 C16  C35  C34  H33 
CONECT      C35    4 C33 1H35 2H35 3H35 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      N17    3 C16  C18  H17 
CONECT      C18    3 N17  C19  O18 
CONECT      O18    1 C18 
CONECT      C19    4 C18  N20  C36  H19 
CONECT      C36    4 C19  C38  C37  H36 
CONECT      C38    4 C36 1H38 2H38 3H38 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      N20    3 C19  C21  H20 
CONECT      C21    3 N20  C22  O21 
CONECT      O21    1 C21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C39  C24  H23 
CONECT      C39    4 C23 1H39 2H39 3H39 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H20    1 N20 
CONECT      H19    1 C19 
CONECT      H36    1 C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H17    1 N17 
CONECT      H16    1 C16 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H14    1 N14 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H1     1 O11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN8    1 N8  
CONECT      H7     1 C7  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      HN5    1 N5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO2    1 O2  
END
HET    5FP             93
HETNAM     5FP 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-
HETNAM   2 5FP HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-
HETNAM   3 5FP BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-
HETNAM   4 5FP PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID
FORMUL      5FP    C28 H45 N5 O9 F6

RESIDUE   5FU     34
CONECT      F5     1 C5  
CONECT      C5     3 F5   C6   C4  
CONECT      C4     3 C5   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   H3   C2  
CONECT      C2     3 N3   N1   O2  
CONECT      O2     1 C2  
CONECT      C6     3 C5   N1   H6  
CONECT      N1     3 C2   C6   C1* 
CONECT      C1*    4 N1   C2*  H1*  O4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C2*    4 C1*  O2*  H2*  C3* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C4*    4 O4*  C3*  H4*  C5* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    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 N2 O9 F1 P1

RESIDUE   5GP     38
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    5GP             38
HETNAM     5GP GUANOSINE-5'-MONOPHOSPHATE
FORMUL      5GP    C10 H14 N5 O8 P1

RESIDUE   5H      38
CONECT      S19    4 N22  O20  O21  C24 
CONECT      O20    1 S19 
CONECT      O21    1 S19 
CONECT      N22    3 S19  N1   H22 
CONECT      C24    3 S19  C30  C25 
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 1H1  2H1  
CONECT      C2     3 C1   C3   C4  
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   S1   C7   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      H6     1 C6  
CONECT      H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H14    1 C14 
CONECT      H22    1 N22 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
END
HET    5H              38
HETNAM     5H  5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-
HETNAM   2 5H  OXO-2-THIONOTHIAZOLIDINE
FORMUL      5H     C16 H13 N2 O3 BR1 S3

RESIDUE   5HA     79
CONECT      C1     4 C2   C3  1H1  2H1  
CONECT      C2     4 C1   N1   C3   H2  
CONECT      C3     4 C1   C2  1H3  2H3  
CONECT      N1     3 C2   C4   HN1 
CONECT      C4     4 N1   C5  1H4  2H4  
CONECT      C5     4 C4   C6   O3   H5  
CONECT      C6     4 C5   N2   C8   H6  
CONECT      N2     3 C6   C7   HN2 
CONECT      C7     3 N2   C9   O2  
CONECT      O2     1 C7  
CONECT      O3     2 C5   HO3 
CONECT      C8     4 C6   C29 1H8  2H8  
CONECT      C9     3 C7   C10  C14 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C15  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  N3  
CONECT      C14    3 C9   C13  H14 
CONECT      C15    3 C11  N4   O4  
CONECT      N3     3 C13  C16  S1  
CONECT      O4     1 C15 
CONECT      C16    4 N3  1H16 2H16 3H16 
CONECT      S1     4 N3   C23  O5   O6  
CONECT      C23    4 S1  1H23 2H23 3H23 
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 1H18 2H18 3H18 
CONECT      C30    3 C17  C35  C31 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H17    1 C17 
CONECT      HN4    1 N4  
CONECT      H10    1 C10 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      HN2    1 N2  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H5     1 C5  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
END
HET    5HA             79
HETNAM     5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-
HETNAM   2 5HA HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-
HETNAM   3 5HA [(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
FORMUL      5HA    C31 H38 N4 O5 S1

RESIDUE   5HG     30
CONECT      O36    1 P30 
CONECT      P30    4 O36  O32  C28  O34 
CONECT      O32    2 P30 HO32 
CONECT      O34    2 P30 HO34 
CONECT      C28    4 P30  O26 1H28 2H28 
CONECT      O26    2 C28  C24 
CONECT      C24    4 O26  C22 1H24 2H24 
CONECT      C22    4 C24  N17 1H22 2H22 
CONECT      N17    3 C22  C3   C15 
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  1H20 2H20 
CONECT     HO32    1 O32 
CONECT     HO34    1 O34 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H15    1 C15 
CONECT      H5     1 C5  
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
END
HET    5HG             30
HETNAM     5HG {[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC
HETNAM   2 5HG ACID
FORMUL      5HG    C8 H12 N5 O4 P1

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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 N    CG   OD  
CONECT      OD     1 CD  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HXT    1 OXT 
END
HET    5HP             16
HETNAM     5HP PYROGLUTAMIC ACID
FORMUL      5HP    C5 H7 N1 O3

RESIDUE   5HT     34
CONECT      O5*    2 C5*  H5T 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H5M 2H5M 3H5M 
CONECT      O5     2 C5   HO5 
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H3     1 N3  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H5T    1 O5* 
END
HET    5HT             34
HETNAM     5HT 5-HYDROXY-THYMIDINE
FORMUL      5HT    C10 H16 N2 O6

RESIDUE   5HU     38
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O3P    2 P   HO3P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N1  HC1* 
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     2 C2   HO2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C5A  C6  
CONECT      C5A    4 C5   O5B 1H5A 2H5A 
CONECT      C6     3 N1   C5   HC6 
CONECT      O5B    2 C5A HO5B 
CONECT     HO2P    1 O2P 
CONECT     HO3P    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HC4*    1 C4* 
CONECT     HC3*    1 C3* 
CONECT     HO3*    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     HC1*    1 C1* 
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      HC6    1 C6  
CONECT     HO5B    1 O5B 
END
HET    5HU             38
HETNAM     5HU 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE
FORMUL      5HU    C10 H16 N2 O9 P1

RESIDUE   5I5     32
CONECT      N1     2 C4   C1  
CONECT      C1     3 N1   N4   C2  
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  1HN4 2HN4 
CONECT      C7     4 O2   C8   C10  H7  
CONECT      C8     4 C7   O1   C9   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 1H11 2H11 3H11 
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1HN4    1 N4  
CONECT     2HN4    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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    5I5             32
HETSYN     5I5 5'-DEOXY-5-IODOTUBERCIDIN; (2R,3R,4S,5R)-2-(4-AMINO-5-
HETSYN   2 5I5 IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)
HETSYN   3 5I5 TETRAHYDROFURAN-3,4-DIOL
HETNAM     5I5 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,
HETNAM   2 5I5 3-D]PYRIMIDIN-4-AMINE
FORMUL      5I5    C11 H13 N4 O3 I1

RESIDUE   5IC     35
CONECT      O2*    22HO*  C2* 
CONECT      C2*    4 O2*  H2*  C3*  C1* 
CONECT      C3*    4 C2*  H3*  O3*  C4* 
CONECT      O3*    2 C3*  H3T 
CONECT      C4*    4 C3*  H4*  O4*  C5* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 C2*  O4*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
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  1H4  2H4  
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O2P    2 P   2HOP 
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    5IC             35
HETNAM     5IC 5-IODO-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      5IC    C9 H13 N3 O8 I1 P1

RESIDUE   5ID     33
CONECT      O5'    2 C5'  H5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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  1H6N 2H6N 
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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H8     1 C8  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H2     1 C2  
CONECT      HA     1 O2' 
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]
HETNAM   2 5ID PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-
HETNAM   3 5ID DIOL
FORMUL      5ID    C11 H13 N4 O4 I1

RESIDUE   5IG     55
CONECT      C1     3 C4   N1   N3  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   N4   N2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   C4   C6  
CONECT      C4     3 C1   C3   C12 
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      C6     4 C3  1H6  2H6   C5  
CONECT      C7     3 C12  H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   O3   C10 
CONECT      C10    3 C9   N5   C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C4   C7   C11 
CONECT      O3     2 C9   C14 
CONECT      C14    4 O3   C15  C20  C21 
CONECT      C15    3 C14  O4   N5  
CONECT      N5     3 C10  C15  C16 
CONECT      C16    4 N5  1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  O1  
CONECT      O1     2 C18  C19 
CONECT      C19    4 O1  1H19 2H19 3H19 
CONECT      C21    4 C14 1H21 2H21 3H21 
CONECT      C20    4 C14 1H20 2H20 3H20 
CONECT      O4     1 C15 
CONECT      C5     4 C6  1H5  2H5  3H5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    5IG             55
HETNAM     5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-
HETNAM   2 5IG METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
FORMUL      5IG    C20 H27 N5 O3

RESIDUE   5IN     73
CONECT      C1     4 O2  1H1  2H1   C35 
CONECT      O2     2 C1   C3  
CONECT      C3     4 O2   C4  1H3  2H3  
CONECT      C4     4 C3   N5   H4   C22 
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     3 N5   C7   O21 
CONECT      C7     4 C6   C19  H7   N8  
CONECT      N8     3 C7   HN8  S9  
CONECT      S9     4 N8   O17  O18  C10 
CONECT      C10    4 S9  1H10 2H10  C11 
CONECT      C11    3 C10  C16  C12 
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 1H19 2H19 
CONECT      O20    2 C19  H20 
CONECT      O21    1 C6  
CONECT      C22    3 C4   O23  N24 
CONECT      O23    1 C22 
CONECT      N24    3 C22  H24  C25 
CONECT      C25    4 N24 1H25 2H25  C26 
CONECT      C26    3 C25  C27  C31 
CONECT      C27    3 C26  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  C30  C32 
CONECT      C30    3 C29  H30  C31 
CONECT      C31    3 C26  C30  H31 
CONECT      C32    3 C29  N33  N34 
CONECT      N33    2 C32  H33 
CONECT      N34    3 C32 1H34 2H34 
CONECT      C35    3 C1   C36  C40 
CONECT      C36    3 C35  H36  C37 
CONECT      C37    3 C36  H37  C38 
CONECT      C38    3 C37  H38  C39 
CONECT      C39    3 C38  H39  C40 
CONECT      C40    3 C35  C39  H40 
CONECT      H20    1 O20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      HN5    1 N5  
CONECT      H4     1 C4  
CONECT      H24    1 N24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H33    1 N33 
CONECT     1H34    1 N34 
CONECT     2H34    1 N34 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
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)
HETNAM   2 5IN METHYL]BENZYL}-O-BENZYL-L-SERINAMIDE
FORMUL      5IN    C28 H33 N5 O6 S1

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 1HAJ 2HAJ 
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     1HAJ    1 NAJ 
CONECT     2HAJ    1 NAJ 
END
HET    5IQ             19
HETSYN     5IQ 5-AMINOISOQUINOLINE
HETNAM     5IQ ISOQUINOLIN-5-AMINE
FORMUL      5IQ    C9 H8 N2

RESIDUE   5IT     33
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   I5  
CONECT      I5     1 C5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    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 N2 O8 I1 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* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    5IU             33
HETNAM     5IU 5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      5IU    C9 H12 N2 O8 I1 P1

RESIDUE   5MB     18
CONECT      N3     3 C2   C3A 1HN3 
CONECT      N1     2 C2   C7A 
CONECT      C2     3 N3   N1  1H2  
CONECT      C7A    3 N1   C3A  C7  
CONECT      C3A    3 N3   C7A  C4  
CONECT      C4     3 C3A  C5  1H4  
CONECT      C5     3 C4   C6   C8  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C7A  C6  1H7  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT     1H2     1 C2  
CONECT     1HN3    1 N3  
CONECT     1H4     1 C4  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    5MB             18
HETNAM     5MB 5-METHYLBENZIMIDAZOLE
FORMUL      5MB    C8 H8 N2

RESIDUE   5MC     38
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1*  O2*  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      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     3 C4   C6   CM5 
CONECT      C6     3 N1   C5   H6  
CONECT      CM5    4 C5  1HM5 2HM5 3HM5 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
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' 1H5' 2H5' 
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  1H5  2H5  3H5  
CONECT      C3'    4 C4'  O3'  C2'  H3' 
CONECT      O3'    2 C3'  H3* 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H3*    1 O3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H5*    1 O5' 
END
HET    5MD             31
HETNAM     5MD 5-METHYL-2'-DEOXYPSEUDOURIDINE
FORMUL      5MD    C10 H14 N2 O5

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  1HC4 2HC4 3HC4 
CONECT      C5     3 C2   N6   HC5 
CONECT      N6     3 C3   C5   HN6 
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
CONECT      HN6    1 N6  
END
HET    5MP             13
HETNAM     5MP 5-METHYLPYRROLE
FORMUL      5MP    C5 H7 N1

RESIDUE   5MR     69
CONECT      CD2    3 CE2  CG   CE3 
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  1HB  2HB  
CONECT      CA     4 CB   N    C    HA  
CONECT      C      3 CA   O    NAA 
CONECT      O      1 C   
CONECT      NAA    3 C   1HAA 2HAA 
CONECT      N      3 CA   CBD  HN  
CONECT      CBD    3 N    CBL  OAC 
CONECT      OAC    1 CBD 
CONECT      CBL    4 CBD  CAX  CAV  HBL 
CONECT      CAX    4 CBL  PBN 1HAX 2HAX 
CONECT      PBN    4 CAX  CBG  OAD  OAE 
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 1HAV 2HAV 
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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT      HN     1 N   
CONECT      HBL    1 CBL 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     HOAE    1 OAE 
CONECT      HAP    1 CAP 
CONECT      HAJ    1 CAJ 
CONECT      HAG    1 CAG 
CONECT      HAK    1 CAK 
CONECT      HAQ    1 CAQ 
CONECT     1HAV    1 CAV 
CONECT     2HAV    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-
HETNAM   2 5MR PHENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE
FORMUL      5MR    C30 H29 N4 O5 P1

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   C6   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    5MU             37
HETNAM     5MU 5-METHYLURIDINE 5'-MONOPHOSPHATE
FORMUL      5MU    C10 H15 N2 O9 P1

RESIDUE   5NC     33
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N1  1H1* 
CONECT      N1     3 C1*  C6   C2  
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  1HN4 2HN4 
CONECT      N5     2 C4   C6  
CONECT      C6     3 N1   N5   H6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H1*    1 C1* 
CONECT     1HN4    1 N4  
CONECT     2HN4    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   5NH    111
CONECT      C1     3 N8   O2   O3  
CONECT      O2     1 C1  
CONECT      O3     2 C1   C4  
CONECT      C4     4 O3   C5   C6   C7  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      N8     3 C1   C9   HN8 
CONECT      C9     4 N8   C16  C10  H9  
CONECT      C10    4 C9   C15  C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C10  C14 1H15 2H15 
CONECT      C16    3 C9   N20  O17 
CONECT      O17    1 C16 
CONECT      C18    3 N27  O19  C21 
CONECT      O19    1 C18 
CONECT      N20    3 C16  C25  C21 
CONECT      C21    4 C18  N20  C22  H21 
CONECT      C22    4 C21  C23  C26  H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 N20  C24  C26  H25 
CONECT      C26    4 C22  C25 1H26 2H26 
CONECT      N27    3 C18  C28  H27 
CONECT      C28    4 N27  C29  C34  H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      O33    1 C34 
CONECT      C34    3 C28  O33  C40 
CONECT      O35    1 C40 
CONECT      N36    3 C40  C37  H36 
CONECT      C37    4 N36  C38 1H37 2H37 
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  C48  C44 
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 1H52 2H52 3H52 
CONECT      C53    4 N51 1H53 2H53 3H53 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H28    1 C28 
CONECT      H27    1 N27 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H9     1 C9  
CONECT      HN8    1 N8  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H36    1 N36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H41    1 N41 
CONECT      H42    1 C42 
CONECT      H48    1 C48 
CONECT      H47    1 C47 
CONECT      H46    1 C46 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
END
HET    5NH            111
HETNAM     5NH 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-
HETNAM   2 5NH (DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]
HETNAM   3 5NH AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-
HETNAM   4 5NH AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE
FORMUL      5NH    C39 H58 N6 O8

RESIDUE   5NI     17
CONECT      C6     3 C7   C5  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9   N1  
CONECT      C9     3 C8   C4   C3  
CONECT      C4     3 C9   C5  1H4  
CONECT      C5     3 C6   C4   N10 
CONECT      N1     3 C8   N2  1HN1 
CONECT      N2     2 N1   C3  
CONECT      C3     3 C9   N2  1H3  
CONECT      N10    3 C5   O11  O12 
CONECT      O11    1 N10 
CONECT      O12    1 N10 
CONECT     1H3     1 C3  
CONECT     1HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     1H7     1 C7  
CONECT     1H6     1 C6  
END
HET    5NI             17
HETNAM     5NI 5-NITROINDAZOLE
FORMUL      5NI    C7 H5 N3 O2

RESIDUE   5OB     19
CONECT      N3     3 C2   C3A 1NH3 
CONECT      N1     2 C2   C7A 
CONECT      C2     3 N3   N1  1H2  
CONECT      C7A    3 N1   C3A  C7  
CONECT      C3A    3 N3   C7A  C4  
CONECT      C4     3 C3A  C5  1H4  
CONECT      C5     3 C4   C6   O10 
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C7A  C6  1H7  
CONECT      O10    2 C5   C11 
CONECT      C11    4 O10 1H11 2H11 3H11 
CONECT     1H2     1 C2  
CONECT     1NH3    1 N3  
CONECT     1H4     1 C4  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    5OB             19
HETNAM     5OB 5-METHOXYBENZIMIDAZOLE
FORMUL      5OB    C8 H8 N2 O1

RESIDUE   5OP     55
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
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 1H11 2H11 
CONECT      C12    3 C11  O2   C13 
CONECT      O2     1 C12 
CONECT      C13    4 C9   C12  C14  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    3 C19  O3   O5  
CONECT      O3     2 C20  HO3 
CONECT      O4     1 C6  
CONECT      O5     1 C20 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      HO1    1 O1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
xxCONECT      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
HETNAM   2 5OP ACID
FORMUL      5OP    C20 H30 O5

RESIDUE   5PA     39
CONECT      C4     3 C4A  C5   C3  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P    C5A 
CONECT      C5A    4 O4P  C5  1H5A 2H5A 
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  1H2A 2H2A 3H2A 
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 1H9  2H9  
CONECT      C10    4 C8   C9  1H10 2H10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT      HO8    1 O8  
CONECT      HN     1 N   
END
HET    5PA             39
HETSYN     5PA N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-
HETSYN   2 5PA MONOPHOSPHATE
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   5PC     39
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
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*  H3T 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   N3   O2  
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     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    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  
CONECT      H3T    1 O3* 
END
HET    5PC             39
HETNAM     5PC 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      5PC    C12 H16 N3 O7 P1

RESIDUE   5PH     64
CONECT      O32    1 C16 
CONECT      C16    3 O32  N13  C19 
CONECT      N13    3 C16  C9   H13 
CONECT      C9     4 N13  C35  C25  H9  
CONECT      C25    4 C9   C26 1H25 2H25 
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 1H36 2H36 3H36 
CONECT      O5     1 C35 
CONECT      C19    4 C16  C4   C20  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  1H4  2H4  
CONECT      C1     4 C4   C12 1H1  2H1  
CONECT      C12    4 C1   C8  1H12 2H12 
CONECT      C8     4 C12  N2  1H8  2H8  
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   C27  C21 
CONECT      C21    3 C11  C23  H21 
CONECT      C23    3 C21  C15  C29 
CONECT      C29    3 C23  O17  O14 
CONECT      O17    2 C29  H17 
CONECT      O14    1 C29 
CONECT      C15    3 C23  C18  O10 
CONECT      O10    2 C15  H10 
CONECT      C18    3 C15  C27  H18 
CONECT      C27    3 C11  C18  H27 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H9     1 C9  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
xxCONECT      H30    1 O30 
CONECT      H13    1 N13 
CONECT      H19    1 C19 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN2    1 N2  
CONECT      H27    1 C27 
CONECT      H18    1 C18 
CONECT      H10    1 O10 
CONECT      H21    1 C21 
xxCONECT      H17    1 O17 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H31    1 C31 
END
HET    5PH             64
HETNAM     5PH 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-
HETNAM   2 5PH PENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID
FORMUL      5PH    C24 H28 N2 O9 S1

RESIDUE   5PI     82
CONECT      C14    3 C5   O1   N5  
CONECT      O1     1 C14 
CONECT      N5     3 C14  C15  HN5 
CONECT      C15    4 N5   C18  C20  H15 
CONECT      C18    4 C15  C19 1H18 2H18 
CONECT      C19    4 C18  C2  1H19 2H19 
CONECT      C20    3 C15  O5   N6  
CONECT      O5     1 C20 
CONECT      N6     3 C20  C21  HN6 
CONECT      C21    4 N6   C25 1H21 2H21 
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 1HN1 2HN1 
CONECT      C2     3 C19  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      C1     4 C28  C5  1H1  2H1  
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  1H9  2H9  
CONECT      C8     4 C9  1H8  2H8  3H8  
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 1H7  2H7  
CONECT      C10    4 C7   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H27    1 C27 
CONECT      HN7    1 N7  
CONECT      H29    1 C29 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H5     1 C5  
CONECT      HN4    1 N4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN5    1 N5  
CONECT      H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN6    1 N6  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
END
HET    5PI             82
HETSYN     5PI 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-
HETSYN   2 5PI PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-
HETSYN   3 5PI CARBAMIMIDOYL-BENZYLAMIDE)
HETNAM     5PI N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-
HETNAM   2 5PI [AMINO(IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE
FORMUL      5PI    C29 H39 N7 O6 S1

RESIDUE   5PP     39
CONECT      O17    2 C6   H17 
CONECT      C6     3 O17  C5   C1  
CONECT      C5     3 C6   C4   O7  
CONECT      O7     2 C5   C8  
CONECT      C8     3 O7   C9   C13 
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   C14  C1  
CONECT      C1     3 C6   C2   H1  
CONECT      C14    4 C2   C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
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      H17    1 O17 
CONECT      H1     1 C1  
END
HET    5PP             39
HETNAM     5PP 5-PENTYL-2-PHENOXYPHENOL
FORMUL      5PP    C17 H20 O2

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  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  O1   O2  
CONECT      O1     2 C11  HO1 
CONECT      O2     1 C11 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    5PV             27
HETNAM     5PV 5-PHENYLVALERIC ACID
FORMUL      5PV    C11 H14 O2

RESIDUE   5QC     70
CONECT      F      1 C10 
CONECT      F1     1 C10 
CONECT      F2     1 C10 
CONECT      O3     2 C    N   
CONECT      O1     1 C13 
CONECT      N      2 O3   C2  
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      N2     3 C9   C5   N3  
CONECT      N3     2 N2   C7  
CONECT      N4     3 C14  C29  C13 
CONECT      C      3 O3   C3   C1  
CONECT      C1     3 C    C6   C2  
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   C31  C9  
CONECT      C9     3 N2   C8   C13 
CONECT      C10    4 F    F1   F2   C7  
CONECT      C13    3 O1   N4   C9  
CONECT      C14    3 N4   C19  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C24  C18 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C14  C18  H19 
CONECT      C24    3 C17  C25  C12 
CONECT      C25    3 C24  C22  C11 
CONECT      C11    4 C25  N7  1H11 2H11 
CONECT      N7     3 C11  C20  C23 
CONECT      C20    4 N7   C28 1H20 2H20 
CONECT      C23    4 N7   C27 1H23 2H23 
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 1H28 2H28 
CONECT      O2     2 C27  HO2 
CONECT      C29    4 N4   C31 1H29 2H29 
CONECT      C31    4 C8   C29 1H31 2H31 
CONECT     1HN1    1 N1  
CONECT     2HN1    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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H12    1 C12 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      HO2    1 O2  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
END
HET    5QC             70
HETSYN     5QC BMS-740808
HETNAM     5QC 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-
HETNAM   2 5QC HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-
HETNAM   3 5QC (TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-
HETNAM   4 5QC C]PYRIDIN-7-ONE
FORMUL      5QC    C31 H27 N6 O3 F3

RESIDUE   5RM     36
CONECT      O19    1 C4  
CONECT      C4     3 O19  O5   N3  
CONECT      O5     2 C4   C1  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   C1   H2  
CONECT      C1     4 O5   C2   C6   C18 
CONECT      C18    4 C1  1H18 2H18 3H18 
CONECT      C6     3 C1   C17  C7  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C12  O10 
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10 1H11 2H11 3H11 
CONECT      C12    3 C9   O13  C17 
CONECT      C17    3 C6   C12  H17 
CONECT      O13    2 C12  C14 
CONECT      C14    4 O13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H17    1 C17 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H2     1 C2  
END
HET    5RM             36
HETSYN     5RM (R)-MESOPRAM
HETNAM     5RM (5R)-5-(4-METHOXY-3-PROPOXYPHENYL)-5-METHYL-1,3-OXAZOL
HETNAM   2 5RM -2(5H)-ONE
FORMUL      5RM    C14 H17 N1 O4

RESIDUE   5RP     25
CONECT      C2     4 O1  1H2  2H2   C3  
CONECT      C3     3 C2   O4   C5  
CONECT      C5     4 C3   H5   O13  C6  
CONECT      O13    2 C5   H13 
CONECT      C6     4 C5   H6   O14  C7  
CONECT      O14    2 C6   H14 
CONECT      C7     4 C6  1H7  2H7   O8  
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      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H5     1 C5  
CONECT      H13    1 O13 
CONECT      H6     1 C6  
CONECT      H14    1 O14 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      H11    1 O11 
xxCONECT      H10    1 O10 
END
HET    5RP             25
HETNAM     5RP RIBULOSE-5-PHOSPHATE
FORMUL      5RP    C5 H11 O8 P1

RESIDUE   5SA    108
CONECT      CR1    4 CR2  HR1  OR1  OR5 
CONECT      CR2    4 CR1  CR3  HR2  OR2 
CONECT      CR3    4 CR2  CR4  HR3  OR3 
CONECT      CR4    4 CR3  OR4  HR4  CR5 
CONECT      CR5    4 CR4  OR5  HR5  CR6 
CONECT      CR6    4 CR5 1HR6 2HR6  OR6 
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  HV1  OV5 
CONECT      CV2    4 CV1  CV3  HV2  OV2 
CONECT      CV3    4 CV2  CV4  HV3  OV3 
CONECT      CV4    4 CV3  NV4  H1   CV5 
CONECT      CV5    4 CV4  OV5  HV5  CV6 
CONECT      CV6    4 CV5 1HV6 2HV6 3HV6 
CONECT      OV2    2 CV2  H3  
CONECT      OV3    2 CV3  H2  
CONECT      NV4    3 CV4  CY1  HV4 
CONECT      OV5    2 CV1  CV5 
CONECT      CQ1    4 OY4  HQ1  OQ5  CQ2 
CONECT      CQ2    4 CQ1  CQ3  HQ2  OQ2 
CONECT      CQ3    4 CQ2  CQ4  HQ3  OQ3 
CONECT      CQ4    4 CQ3  CQ5  HQ4  OQ4 
CONECT      CQ5    4 CQ4  OQ5  HQ5  CQ6 
CONECT      CQ6    4 CQ5 1HQ6 2HQ6  OQ6 
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  HW1  OW5  CW2 
CONECT      CW2    4 CW1  CW3  HW2  OW2 
CONECT      CW3    4 CW2  CW4  HW3  OW3 
CONECT      CW4    4 CW3  CW5  HW4  OW4 
CONECT      CW5    4 CW4  OW5  HW5  CW6 
CONECT      CW6    4 CW5 1HW6 2HW6  OW6 
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  CY6  HY1  CY2 
CONECT      CY2    4 CY1  HY2  OY2  CY3 
CONECT      OY2    2 CY2  H7  
CONECT      CY3    4 CY2  HY3  OY3  CY4 
CONECT      OY3    2 CY3  H8  
CONECT      CY4    4 CY3  CY5  HY4  OY4 
CONECT      OY4    2 CQ1  CY4 
CONECT      CY5    3 CY4  CY7  CY6 
CONECT      CY6    3 CY1  CY5  HY6 
CONECT      CY7    4 CY5  OY7 1HY7 2HY7 
CONECT      OY7    2 CY7  HY7 
CONECT      HY7    1 OY7 
CONECT     1HY7    1 CY7 
CONECT     2HY7    1 CY7 
CONECT      HY6    1 CY6 
CONECT      HY1    1 CY1 
CONECT      HV4    1 NV4 
CONECT      H1     1 CV4 
CONECT      HV3    1 CV3 
CONECT      H2     1 OV3 
CONECT      HV2    1 CV2 
CONECT      H3     1 OV2 
CONECT      HV1    1 CV1 
CONECT      HV5    1 CV5 
CONECT     1HV6    1 CV6 
CONECT     2HV6    1 CV6 
CONECT     3HV6    1 CV6 
CONECT      HR4    1 CR4 
CONECT      HR3    1 CR3 
CONECT      H4     1 OR3 
CONECT      HR2    1 CR2 
CONECT      H5     1 OR2 
CONECT      HR1    1 CR1 
CONECT      H6     1 OR1 
CONECT      HR5    1 CR5 
CONECT     1HR6    1 CR6 
CONECT     2HR6    1 CR6 
CONECT      HR6    1 OR6 
CONECT      HY2    1 CY2 
CONECT      H7     1 OY2 
CONECT      HY3    1 CY3 
CONECT      H8     1 OY3 
CONECT      HY4    1 CY4 
CONECT      HQ1    1 CQ1 
CONECT      HQ5    1 CQ5 
CONECT     1HQ6    1 CQ6 
CONECT     2HQ6    1 CQ6 
CONECT      HQ6    1 OQ6 
CONECT      HQ4    1 CQ4 
CONECT      HW1    1 CW1 
CONECT      HW5    1 CW5 
CONECT     1HW6    1 CW6 
CONECT     2HW6    1 CW6 
CONECT      HW6    1 OW6 
CONECT      HW4    1 CW4 
CONECT      H9     1 OW4 
CONECT      HW3    1 CW3 
CONECT      H10    1 OW3 
CONECT      HW2    1 CW2 
CONECT      H11    1 OW2 
CONECT      HQ3    1 CQ3 
CONECT      H12    1 OQ3 
CONECT      HQ2    1 CQ2 
CONECT      H13    1 OQ2 
END
HET    5SA            108
HETSYN     5SA 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-ALPHA-D-ERYTHRO-
HETSYN   2 5SA HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-
HETSYN   3 5SA DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-
HETSYN   4 5SA BETA-D-LYXO-HEXOPYRANOSYL)-ALPHA-D-ARABINO-HEXOPYRANOSE
HETNAM     5SA ACARBOSE DERIVED PENTASACCHARIDE
FORMUL      5SA    C31 H53 N1 O23

RESIDUE   5SD     49
CONECT      C1     4 C2   C10 1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     1 C3  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C13  C16  O17 
CONECT      O17    1 C17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H14    1 C14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
END
HET    5SD             49
HETNAM     5SD 5ALPHA-ANDROSTAN-3,17-DIONE
FORMUL      5SD    C19 H28 O2

RESIDUE   5UD     29
CONECT      F5     1 C5  
CONECT      C5     3 F5   C6   C4  
CONECT      C4     3 C5   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   HN3  C2  
CONECT      C2     3 N3   N1   O2  
CONECT      O2     1 C2  
CONECT      C6     3 C5   N1   H6  
CONECT      N1     3 C2   C6   C1* 
CONECT      C1*    4 N1   O4*  H1*  C2* 
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2* *HO2 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C4*    4 C3*  C5*  H4*  O4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT     *HO5    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
END
HET    5UD             29
HETNAM     5UD 5-FLUOROURIDINE
FORMUL      5UD    C9 H11 N2 O6 F1

RESIDUE   5X      45
CONECT      S19    4 N22  O20  O21  C24 
CONECT      O20    1 S19 
CONECT      O21    1 S19 
CONECT      N22    3 S19  N1   H22 
CONECT      C24    3 S19  C30  C25 
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 1H1  2H1  
CONECT      C2     3 C1   C4   C3  
CONECT      N1     3 N22  C9   C7  
CONECT      C9     3 N1   S1   S2  
CONECT      C14    4 C1   S1   C7   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  1H4  2H4  3H4  
CONECT      C5     3 C3   C8   C6  
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     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H14    1 C14 
CONECT      H22    1 N22 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H3     1 C3  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H11    1 C11 
CONECT      H6     1 C6  
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   5YL     53
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  C17 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      C17    4 P    C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C5  1H13 2H13 
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  1H8  2H8  
CONECT      C9     4 C8   O9   C10 1H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   O10  C11 1H10 
CONECT      O10    2 C10 OH10 
CONECT      C11    4 C10  O11  C12 1H11 
CONECT      O11    2 C11 OH11 
CONECT      C12    4 C11  O12 1H12 2H12 
CONECT      O12    2 C12 OH12 
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      HN7    1 N7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT      HO9    1 O9  
CONECT     1H10    1 C10 
CONECT     OH10    1 O10 
CONECT     1H11    1 C11 
CONECT     OH11    1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     OH12    1 O12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    5YL             53
HETNAM     5YL 5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL)
HETNAM   2 5YL PENTYL-1-PHOSPHONIC ACID
FORMUL      5YL    C14 H26 N3 O9 P1

RESIDUE   5Z5     56
CONECT      C17    4 C18  N3  1H17 2H17 
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 1H14 2H14 3H14 
CONECT      C13    3 C12  C15  N2  
CONECT      C15    4 C13 1H15 2H15 3H15 
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      C18    4 C17 1H18 2H18  N4  
CONECT      N4     3 C18  C19  C21 
CONECT      C19    4 N4  1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 N4  1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H3     1 N3  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    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  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    5Z5             56
HETNAM     5Z5 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)
HETNAM   2 5Z5 METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE
HETNAM   3 5Z5 -3-CARBOXAMIDE
FORMUL      5Z5    C22 H27 N4 O2 CL1

RESIDUE   5ZA     46
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C23    4 C25  O24  C22  H23 
CONECT      O24    2 C23  H24 
CONECT      C22    4 C23  N26  C14  H22 
CONECT      N26    3 C22 1H26 2H26 
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  1H10 2H10 
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 1H18 2H18 
CONECT      C19    4 C18  O21 1H19 2H19 
CONECT      O21    2 C19  H21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H23    1 C23 
CONECT      H24    1 O24 
CONECT      H22    1 C22 
CONECT     1H26    1 N26 
CONECT     2H26    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     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H21    1 O21 
END
HET    5ZA             46
HETNAM     5ZA (5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-
HETNAM   2 5ZA 1H-INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-
HETNAM   3 5ZA DIHYDRO-4H-IMIDAZOL-4-ONE
FORMUL      5ZA    C17 H21 N5 O3

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   C30  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C11  C15  H10 
CONECT      C11    3 C10  C35  C12 
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  C68  C25 
CONECT      C25    3 C20  C24  H25 
CONECT      C30    4 C4   C32  C35  N31 
CONECT      N31    3 C30  N47  C43 
CONECT      C32    4 C21  C30 1H32 2H32 
CONECT      C35    4 C11  C30 1H35 2H35 
CONECT      C40    3 C41  C45  H40 
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C41  N46  C43 
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 C67  C63  H62 
CONECT      C63    3 C62  C64  H63 
CONECT      C64    3 C61  C63  C65 
CONECT      C65    3 C64  C70  N66 
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 1H76 2H76 3H76 
CONECT      O77    2 C76  C71 
CONECT      C71    4 C67  O77  C72  H71 
CONECT      C72    4 C71  C73 1H72 2H72 
CONECT      C73    4 C72  C74  C75  H73 
CONECT      C74    4 C73 1H74 2H74 3H74 
CONECT      C75    4 C73 1H75 2H75 3H75 
CONECT     1H76    1 C76 
CONECT     2H76    1 C76 
CONECT     3H76    1 C76 
CONECT      H71    1 C71 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT      H73    1 C73 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     3H74    1 C74 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT     3H75    1 C75 
CONECT      H62    1 C62 
CONECT      H63    1 C63 
CONECT      H61    1 C61 
CONECT      H69    1 C69 
xxCONECT      H80    1 O80 
xxCONECT      H81    1 O81 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
CONECT      H25    1 C25 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H10    1 C10 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
xxCONECT      H56    1 O56 
xxCONECT      H57    1 O57 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H41    1 C41 
CONECT      H40    1 C40 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
END
HET    600            100
HETNAM     600 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-
HETNAM   2 600 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)
HETNAM   3 600 PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-
HETNAM   4 600 YLPHOSPHONIC ACID
FORMUL      600    C43 H42 N4 O7 F2 P2

RESIDUE   607     53
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' C31'  C4' 
CONECT     C31'    4 C3' H31B C32' C42' 
CONECT     C32'    3C31' O33' O34' 
CONECT     O33'    1C32' 
CONECT     O34'    1C32' 
CONECT     C42'    4C31' H42A H42B C43' 
CONECT     C43'    3C42' O44' O45' 
CONECT     O44'    1C43' 
CONECT     O45'    1C43' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  C6' C1'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    3 C5' C2'' C6'' 
CONECT     C2''    3C1'' C3'' N2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' C6'' H5'' 
CONECT     C6''    3C1'' C5'' H6'' 
CONECT     N2''    3C2'' 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    1C31' 
CONECT     H42A    1C42' 
CONECT     H42B    1C42' 
CONECT     HC4'    1 C4' 
CONECT     HN2A    1N2'' 
CONECT     HN2B    1N2'' 
CONECT     H3''    1C3'' 
CONECT     H4''    1C4'' 
CONECT     H5''    1C5'' 
CONECT     H6''    1C6'' 
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  N2   C13 
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 C23  C20  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  1H7  2H7  
CONECT      C24    3 C19  O1   N2  
CONECT      N2     3 C12  C24  HN2 
CONECT      O1     1 C24 
CONECT      O2     2 C15  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 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     1H7     1 C7  
CONECT     2H7     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]
HETNAM   2 608 NICOTINAMIDE
FORMUL      608    C24 H20 N4 O2

RESIDUE   612     42
CONECT      C1     3 C2   C6   S   
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      S      2 C1   C7  
CONECT      C7     3 S    C12  N8  
CONECT      C12    3 C7   CF   C11 
CONECT      CF     4 C12  CH   CI  1HF  
CONECT      CH     4 CF  1HH  2HH  3HH  
CONECT      CI     4 CF  1HI  2HI  3HI  
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  1HN  
CONECT      CA     4 N8   OB  1HA  2HA  
CONECT      OB     2 CA   CC  
CONECT      CC     4 OB   CD  1HC  2HC  
CONECT      CD     4 CC  1HD  2HD  3HD  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT     3HI     1 CI  
CONECT     1HF     1 CF  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
CONECT     1HN     1 N10 
END
HET    612             42
HETSYN     612 TNK-6123
HETNAM     612 6-CYCLOHEXYLTHIO-1-ETHOXYMETHYL-5-ISOPROPYLURACIL
FORMUL      612    C16 H20 N2 O3 S1

RESIDUE   616     60
CONECT      O5     1 C30 
CONECT      C30    3 O5   C7  CH30 
CONECT      C7     4 C30  C27  C8   HC7 
CONECT      C27    4 C7   C17  C1  CH27 
CONECT      C17    4 C27 1H17 2H17 3H17 
CONECT      C1     4 C27 1HC1 2HC1 3HC1 
CONECT      C8     4 C7   C29  N1   HC8 
CONECT      C29    4 C8   N2   C28 CH29 
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  1HC3 2HC3 3HC3 
CONECT      C28    4 C29  C26 1H28 2H28 
CONECT      C26    4 C28  N1  1H26 2H26 
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 1HC6 2HC6 
CONECT      N49    3 C6   C50  C48 
CONECT      C50    4 N49  C45 1H50 2H50 
CONECT      C45    4 C50  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 N49  C47 1H48 2H48 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HC4    1 C4  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     CH29    1 C29 
CONECT      HN2    1 N2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     3HC3    1 C3  
CONECT      HC8    1 C8  
CONECT      HC7    1 C7  
CONECT     CH30    1 C30 
CONECT     CH27    1 C27 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
END
HET    616             60
HETNAM     616 N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-
HETNAM   2 616 BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
FORMUL      616    C19 H33 N3 O4 S1

RESIDUE   618     67
CONECT      O6     1 C5  
CONECT      C5     3 O6   N7   C3  
CONECT      C3     4 C5   N2   C4   H3  
CONECT      N2     3 C3   C1   HN2 
CONECT      C1     4 N2  1H1  2H1  3H1  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     4 N7   C14  C9   H8  
CONECT      C9     3 C8   N10  O15 
CONECT      O15    1 C9  
CONECT      C14    3 C8   C13  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  S16  N10  H11 
CONECT      N10    3 C9   C11  C18 
CONECT      S16    2 C11  C17 
CONECT      C17    4 S16  C19  C20  C18 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C20    4 C17 1H20 2H20 3H20 
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 1H29 2H29 3H29 
CONECT      N27    2 C26  N28 
CONECT      N28    3 C24  N27  C30 
CONECT      C30    3 N28  C35  C31 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H18    1 C18 
CONECT     HN23    1 N23 
CONECT      H25    1 C25 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    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]-
HETNAM   2 618 N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,
HETNAM   3 618 9A-HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE
FORMUL      618    C25 H32 N6 O3 S1

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  1H5  2H5  3H5  
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 1H22 2H22 
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 1H12 2H12 
CONECT      HN5    1 N5  
CONECT     1H5     1 C7  
CONECT     2H5     1 C7  
CONECT     3H5     1 C7  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT     HN11    1 N11 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H21    1 N21 
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
END
HET    623             47
HETSYN     623 ZK-805623
HETNAM     623 3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-
HETNAM   2 623 BIS(BENZENECARBOXIMIDAMIDE)
FORMUL      623    C20 H18 N5 O2 F2 1+

RESIDUE   624     66
CONECT      CX     3 CY   OX   CZ  
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 1H06 2H06 
CONECT      C07    4 C06  C08 1H07 2H07 
CONECT      C08    4 C07  N09 1H08 2H08 
CONECT      N09    3 C08  C10  H09 
CONECT      C10    3 N09  N11  NP2 
CONECT      N11    3 C10 1H11 2H11 
CONECT      NP2    2 C10  HP2 
CONECT      C18    3 N02  C20  O19 
CONECT      O19    1 C18 
CONECT      C20    4 C18  N21 1H20 2H20 
CONECT      N21    3 C20  C26  C22 
CONECT      C22    3 N21  C23  O27 
CONECT      C23    3 C22  N28  C24 
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 1H31 2H31 3H31 
CONECT      C32    4 C30 1H32 2H32 3H32 
CONECT      C33    3 C26  C34  C38 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C35 CL1   C37 
CONECT      C37    3 C36 CL2   C38 
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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H28    1 N28 
CONECT      H24    1 C24 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H38    1 C38 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H02    1 N02 
CONECT      HY     1 CY  
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT      H09    1 N09 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT      HP2    1 NP2 
CONECT      H46    1 C46 
CONECT      H47    1 C47 
END
HET    624             66
HETNAM     624 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-
HETNAM   2 624 OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-
HETNAM   3 624 5-GUANIDINOPENTAN-2-YL)ACETAMIDE
FORMUL      624    C24 H28 N8 O3 CL2 S1

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 1H20 2H20 
CONECT      C21    4 C20  N22 1H21 2H21 
CONECT      N22    3 C21  C23  C25 
CONECT      C23    4 N22  C24 1H23 2H23 
CONECT      C24    4 N19  C23 1H24 2H24 
CONECT      C25    4 N22 1H25 2H25 3H25 
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 1H32 2H32 
CONECT     1H32    1 C32 
CONECT     2H32    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     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    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-
HETNAM   2 626 DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
FORMUL      626    C23 H24 N6 O2 S1

RESIDUE   627     61
CONECT      N1     3 C15  C16  C25 
CONECT      N2     2 N4   C13 
CONECT      C3     3 N4   N5   C14 
CONECT      N4     2 N2   C3  
CONECT      N5     2 C3   C6  
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    3 N1   C13  H16 
CONECT      N17    3 C18  C22  C24 
CONECT      C18    4 N17  C19 1H18 2H18 
CONECT      C19    4 C18  N20 1H19 2H19 
CONECT      N20    3 C19  C21  C23 
CONECT      C21    4 N20  C22 1H21 2H21 
CONECT      C22    4 N17  C21 1H22 2H22 
CONECT      C23    4 N20 1H23 2H23 3H23 
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 1H36 2H36 3H36 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    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     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
END
HET    627             61
HETNAM     627 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-
HETNAM   2 627 C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)
HETNAM   3 627 BENZAMIDE
FORMUL      627    C26 H26 N6 O3

RESIDUE   628     44
CONECT      C1     3 C2   C6   C23 
CONECT      C2     3 C1   N3   H2  
CONECT      N3     3 C2   C10  C4  
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  N35  N12 
CONECT      N12    2 C4   C11 
CONECT      S1     4 N1   O34  O1   C14 
CONECT      C14    3 S1   C19  C15 
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   O33  C24 
CONECT      C24    3 C23  C29  C25 
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  1HN1 2HN1 
CONECT      O1     1 S1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H35    1 N35 
CONECT      H10    1 C10 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
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]
HETNAM   2 628 AMINO}BENZENESULFONAMIDE
FORMUL      628    C20 H14 N4 O3 CL2 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 1H14 2H14 
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 1H16 2H16 
CONECT      O22    1 C21 
CONECT      C6     4 C20  N5   C1   H6  
CONECT      N5     3 C6   C4   O28 
CONECT      C4     4 N5   C3  1H4  2H4  
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 1H30 2H30 
CONECT      O31    2 C30  H31 
CONECT      O64    2 C1   H64 
CONECT      O13    2 C12  H13 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 O13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT      H19    1 N19 
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H64    1 O64 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 O31 
CONECT      H29    1 O29 
CONECT      H3     1 C3  
CONECT      H32    1 O32 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H28    1 O28 
xxCONECT      H23    1 O23 
CONECT      H20    1 C20 
END
HET    629             54
HETSYN     629 SB-239629
HETNAM     629 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,
HETNAM   2 629 5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC
HETNAM   3 629 ACID
FORMUL      629    C17 H25 N3 O9

RESIDUE   62A     60
CONECT      CX     3 CY   OX   CZ  
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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     3 N5   N7   N8  
CONECT      N7     3 C6  1HN7 2HN7 
CONECT      N8     2 C6   HN8 
CONECT      C9     3 N1   C11  O10 
CONECT      O10    1 C9  
CONECT      C11    4 C9   N12 1H11 2H11 
CONECT      N12    3 C11  C17  C13 
CONECT      C13    3 N12  C19  N14 
CONECT      N14    2 C13  C15 
CONECT      C15    3 N14  C16  H15 
CONECT      C16    3 C15  N18  C17 
CONECT      C17    3 N12  C16  O26 
CONECT      N18    3 C16 1H18 2H18 
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  C25  C24 
CONECT      C24    3 C19  C23  H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
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     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H24    1 C24 
CONECT      H15    1 C15 
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN1    1 N1  
CONECT      HY     1 CY  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT      HN8    1 N8  
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-
HETNAM   2 62A GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
FORMUL      62A    C22 H26 N8 O3 S1

RESIDUE   62P     30
CONECT      C2     3 C3   H2   C1  
CONECT      C3     3 C2   N4   S8  
CONECT      S8     4 C3   O19  O18  C9  
CONECT      O19    1 S8  
CONECT      O18    1 S8  
CONECT      C9     3 S8   C10  O13 
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  C14 CL21 
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 1H20 2H20 3H20 
CONECT      N4     2 C3   N5  
CONECT      N5     3 N4   HN5  C6  
CONECT      C6     3 N5   C1   O7  
CONECT      O7     1 C6  
CONECT      C1     3 C2   C6   H1  
CONECT      HN5    1 N5  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    62P             30
HETNAM     62P 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]
HETNAM   2 62P PYRIDAZIN-3(2H)-ONE
FORMUL      62P    C13 H9 N2 O4 CL1 S1

RESIDUE   632     64
CONECT      CX     3 CY   OX   CZ  
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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   N9  1H8  2H8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    3 N9   N11  N12 
CONECT      N11    3 C10 1H11 2H11 
CONECT      N12    2 C10  H12 
CONECT      C13    3 N5   C15  O14 
CONECT      O14    1 C13 
CONECT      C15    4 C13  N28 1H15 2H15 
CONECT      C16    3 C21  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C22  C20 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C16  C20  H21 
CONECT      C22    4 C19  N23 1H22 2H22 
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  S31  N28 
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 1H32 2H32 3H32 
CONECT      N33    2 CZ   C34 
CONECT      C34    3 N33  C35  H34 
CONECT      C35    3 C34  S36  H35 
CONECT      S36    2 CZ   C35 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H25    1 C25 
CONECT      H23    1 N23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HN5    1 N5  
CONECT      HY     1 CY  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN9    1 N9  
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT      H12    1 N12 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
END
HET    632             64
HETNAM     632 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-
HETNAM   2 632 1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-
HETNAM   3 632 ACETAMIDE
FORMUL      632    C23 H28 N8 O3 S2

RESIDUE   638     92
CONECT      C1     3 N2   N7   O1  
CONECT      C2     4 N2   C20 1H2  2H2  
CONECT      C3     4 N2   C4   C31  H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   N7   C61  H6  
CONECT      C7     4 N7   C70 1H7  2H7  
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 N27  C29  H28 
CONECT      C29    3 C28  S29  H29 
CONECT      C31    4 C3   C32 1H31 2H31 
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 1H61 2H61 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H61    1 C61 
CONECT     2H61    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,
HETNAM   2 638 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-
HETNAM   3 638 DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-
HETNAM   4 638 THIAZOLYLBENZAMIDE]
FORMUL      638    C41 H38 N6 O5 S2

RESIDUE   641     43
CONECT      C1     4 C6   H4   H1   C2  
CONECT      C2     4 C1   C3   H2   H5  
CONECT      C3     4 C2   N11  H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     3 N11  O15  C8  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C12  H9   C10 
CONECT      C10    4 C9  1H10 2H10  N11 
CONECT      N11    3 C3   C7   C10 
CONECT      C12    3 C9   N13  O14 
CONECT      N13    3 C12 HN13  C15 
CONECT      O14    1 C12 
CONECT      O15    1 C7  
CONECT      C15    3 N13  C16  C20 
CONECT      C20    3 C15  C19  H20 
CONECT      C19    3 C20  C18 CL2  
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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-
HETNAM   2 641 OXOPYRROLIDINE-3-CARBOXAMIDE
FORMUL      641    C17 H20 N2 O2 CL2

RESIDUE   645     50
CONECT      O1     2 HO1  C1  
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   H6   C7  
CONECT      C7     3 C6   C8   S1  
CONECT      C8     3 C7   H8   C9  
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  1H10 2H10 3H10 
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 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C15    4 C12 1H15 2H15 3H15 
CONECT      C16    3 C11  C17  C21 
CONECT      C17    3 C16 CL2   C18 
CONECT     CL2     1 C17 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C18 CL3   C20 
CONECT     CL3     1 C19 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C16  C20  H21 
CONECT      HO1    1 O1  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    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-
HETNAM   2 645 PYRAZOL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]
HETNAM   3 645 METHANONE
FORMUL      645    C21 H19 N2 O4 CL3 S1

RESIDUE   64T     39
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H5M 2H5M 3H5M 
CONECT      O5     2 C5   HO5 
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      O3P    2 P   3HOP 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
END
HET    64T             39
HETNAM     64T 5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE
FORMUL      64T    C10 H17 N2 O9 P1

RESIDUE   653     50
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' C31'  C4' 
CONECT     C31'    4 C3' H31A H31B C32' 
CONECT     C32'    4C31' H32A H32B N33' 
CONECT     N33'    4C32' H33A H33B H33C 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  C6' C1'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    3 C5' C2'' C6'' 
CONECT     C2''    3C1'' C3'' H2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' C6'' H5'' 
CONECT     C6''    3C1'' C5'' 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     HH22    1 N2  
CONECT      HN3    1 N3  
CONECT     HC2'    1 C2' 
CONECT     H31A    1C31' 
CONECT     H31B    1C31' 
CONECT     H32A    1C32' 
CONECT     H32B    1C32' 
CONECT     H33A    1N33' 
CONECT     H33B    1N33' 
CONECT     H33C    1N33' 
CONECT     HC4'    1 C4' 
CONECT     H2''    1C2'' 
CONECT     H3''    1C3'' 
CONECT     H4''    1C4'' 
CONECT     H5''    1C5'' 
CONECT     H6''    1C6'' 
END
HET    653             50
HETSYN     653 CRA_23653
HETNAM     653 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-
HETNAM   2 653 BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
FORMUL      653    C22 H22 N5 O1

RESIDUE   654     32
CONECT      S1T    2 C2T  C5T 
CONECT      C2T    3 S1T  C3T  C1I 
CONECT      C3T    3 C2T  C4T CH3T 
CONECT      C4T    3 C3T  C5T CH4T 
CONECT      C5T    3 S1T  C4T CH5T 
CONECT      C1I    3 C2T  N2I  C3I 
CONECT      N2I    2 C1I  C5I 
CONECT      C3I    3 C1I  N4I CH3I 
CONECT      N4I    3 C3I  C5I  C1  
CONECT      C5I    3 N2I  N4I CH5I 
CONECT      C1     4 N4I  C2  1HC1 2HC1 
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  1HC8 2HC8 3HC8 
CONECT     CH5T    1 C5T 
CONECT     CH4T    1 C4T 
CONECT     CH3T    1 C3T 
CONECT     CH3I    1 C3I 
CONECT     CH5I    1 C5I 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    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   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  O5'  C6' 
CONECT      O5'    2 C5' C2'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    4C2'' C5''  H1A  H1B 
CONECT     C2''    4 O5' C1'' C3''  H2A 
CONECT     C3''    4C2'' C4''  H3A  H3B 
CONECT     C4''    4C3'' C5''  H4A  H4B 
CONECT     C5''    4C1'' C4''  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      H2A    1C2'' 
CONECT      H3A    1C3'' 
CONECT      H3B    1C3'' 
CONECT      H4A    1C4'' 
CONECT      H4B    1C4'' 
CONECT      H5A    1C5'' 
CONECT      H5B    1C5'' 
CONECT      H1A    1C1'' 
CONECT      H1B    1C1'' 
END
HET    655             45
HETSYN     655 CRA_10655
HETNAM     655 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-
HETNAM   2 655 (CYCLOPENTYLOXY)BENZENOLATE
FORMUL      655    C19 H20 N4 O2

RESIDUE   656     44
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
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' H10A H10B  C20 
CONECT      C20    4 C10  H20  C30  C40 
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-
HETNAM   2 656 ISOBUTOXYBENZENOLATE
FORMUL      656    C18 H20 N4 O2

RESIDUE   65B     43
CONECT      C1     3 O17  C6   C2  
CONECT      O17    2 C1   C13 
CONECT      C2     3 C1   C3   C2' 
CONECT      C2'    4 C2  1H2' 2H2' 3H2' 
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  1H6' 2H6' 3H6' 
CONECT      C13    3 O17  N12  C14 
CONECT      N12    2 C13  C11 
CONECT      C11    3 N12  N16  N5  
CONECT      N5     3 C11  HN5  C21 
CONECT      N16    2 C11  C15 
CONECT      C15    3 N16  N18  C14 
CONECT      N18    3 C15 1H18 2H18 
CONECT      C14    3 C13  C15 BR   
CONECT      C21    3 N5   C26  C22 
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     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    1 C6' 
CONECT      HN5    1 N5  
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
END
HET    65B             43
HETNAM     65B 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-
HETNAM   2 65B 4-YL}OXY)-3,5-DIMETHYLBENZONITRILE
FORMUL      65B    C20 H15 N6 O1 BR1

RESIDUE   665     43
CONECT      C1     4 C6   H8   H1   C2  
CONECT      C2     4 C1   C3   H2   H10 
CONECT      C3     4 C2   N11  H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4   H4   H5   C6  
CONECT      C6     4 C1   C5   H7   H6  
CONECT      C7     3 N11  O15  C8  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C12  H9   C10 
CONECT      C10    4 C9  1H10 2H10  N11 
CONECT      N11    3 C3   C7   C10 
CONECT      C12    3 C9   N13  O14 
CONECT      N13    3 C12 HN13  C22 
CONECT      O14    1 C12 
CONECT      O15    1 C7  
CONECT     BR1     1 C18 
CONECT      C17    3 C18  C22  H17 
CONECT      C18    3BR1   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     HN13    1 N13 
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H17    1 C17 
END
HET    665             43
HETNAM     665 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-
HETNAM   2 665 3-CARBOXAMIDE
FORMUL      665    C17 H21 N2 O2 BR1

RESIDUE   666     54
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C11  C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   I54  C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C11    4 C3   C12 1H11 2H11 
CONECT      C12    3 C11  C15  C19 
CONECT      C15    3 C12  N26  C16 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    3 C12  C18  O45 
CONECT      N26    3 C15  C27  H26 
CONECT      C27    3 N26  C32  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C37  C31 
CONECT      C31    3 C30  H31  C32 
CONECT      C32    3 C27  C31  H32 
CONECT      C37    3 C30  N38  C42 
CONECT      N38    2 C37  N39 
CONECT      N39    3 N38  H39  C40 
CONECT      C40    3 N39  C41  O46 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C37  C41  H42  C47 
CONECT      O45    1 C19 
CONECT      O46    1 C40 
CONECT      C47    4 C42 1H47 2H47 3H47 
CONECT      I54    1 C5  
CONECT      H39    1 N39 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H26    1 N26 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H42    1 C42 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
END
HET    666             54
HETSYN     666 (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]
HETSYN   2 666 AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
HETNAM     666 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}
HETNAM   2 666 PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
FORMUL      666    C24 H24 N3 O2 I1

RESIDUE   667     36
CONECT      S1     4 N1   O1   O2   O3  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      O3     2 S1   C1  
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      C1     3 O3   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   C7  
CONECT      C5     3 C4   O4   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   C8   C10 
CONECT      C8     3 C7   C9   C11 
CONECT      C9     3 C8   O4   O5  
CONECT      C10    4 C7  1H10 2H10  C14 
CONECT      C11    4 C8   C12 1H11 2H11 
CONECT      O5     1 C9  
CONECT      O4     2 C5   C9  
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C10  C13 1H14 2H14 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H6     1 C6  
END
HET    667             36
HETNAM     667 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]
HETNAM   2 667 BENZOPYRAN-3-O-SULFAMATE
FORMUL      667    C14 H15 N1 O5 S1

RESIDUE   669     51
CONECT      O01    2 C02  H01 
CONECT      C02    3 O01  O03  C04 
CONECT      O03    1 C02 
CONECT      C04    4 C02  C05 1H04 2H04 
CONECT      C05    4 C04  C06 1H05 2H05 
CONECT      C06    4 C05  C07 1H06 2H06 
CONECT      C07    4 C06  C08 1H07 2H07 
CONECT      C08    4 C07  N09 1H08 2H08 
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 1H16 2H16 
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      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H13    1 C13 
CONECT      H11    1 C11 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
xxCONECT      H29    1 O29 
CONECT      H01    1 O01 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1H04    1 C04 
CONECT     2H04    1 C04 
END
HET    669             51
HETNAM     669 1-(5-CARBOXYPENTYL)-5-[(2,6-DICHLOROBENZYL)OXY]-1 H-
HETNAM   2 669 INDOLE-2-CARBOXYLIC ACID
FORMUL      669    C22 H21 N1 O5 CL2

RESIDUE   672    103
CONECT      C2     4 C1   C4   C3   H2  
CONECT      C4     4 C2  1H4  2H4  3H4  
CONECT      C3     3 C2   C5   C9  
CONECT      C9     3 C3   C8   H9  
CONECT      C8     3 C9   C7   C13 
CONECT      C13    4 C8   C15  C14  H13 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C7     3 C8   C6   S16 
CONECT      S16    4 C7   N19  O17  O18 
CONECT      N19    3 S16  C20 HN19 
CONECT      C20    4 N19  C23  C21  H20 
CONECT      C23    4 C20  C24 1H23 2H23 
CONECT      C24    3 C23  C25  C29 
CONECT      C29    3 C24  C28  H29 
CONECT      C28    3 C29  C27  C30 
CONECT      C30    3 C28  N32  N31 
CONECT      N32    3 C30 1H32 2H32 
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 1H38 2H38 
CONECT      C37    4 C38  N36 1H37 2H37 
CONECT      N36    3 C37  C39  C35 
CONECT      C39    3 N36  C41  O40 
CONECT      C41    4 C39  C46  C42  H41 
CONECT      C46    4 C41  C45 1H46 2H46 
CONECT      C45    4 C46  N44 1H45 2H45 
CONECT      N44    3 C45  C47  C43 
CONECT      C47    3 N44  N49  N48 
CONECT      N49    3 C47 1H49 2H49 
CONECT      N48    2 C47 HN48 
CONECT      C43    4 N44  C42 1H43 2H43 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      O40    1 C39 
CONECT      C35    4 N36  C34 1H35 2H35 
CONECT      C34    4 N33  C35 1H34 2H34 
CONECT      O22    1 C21 
CONECT      O18    1 S16 
CONECT      O17    1 S16 
CONECT      C6     3 C7   C10  C5  
CONECT      C10    4 C6   C11  C12  H10 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C5     3 C3   C6   H5  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     HN19    1 N19 
CONECT      H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H29    1 C29 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT     HN31    1 N31 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H41    1 C41 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H49    1 N49 
CONECT     2H49    1 N49 
CONECT     HN48    1 N48 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H5     1 C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    672            103
HETNAM     672 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-
HETNAM   2 672 TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-
HETNAM   3 672 CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE
FORMUL      672    C36 H54 N8 O4 S1

RESIDUE   675     37
CONECT      N18    2 H18  C17 
CONECT      C17    3 N18  N19  C12 
CONECT      N19    3 C17 1H19 2H19 
CONECT      C12    3 C17  C11  C13 
CONECT      C11    3 C12  H11  C10 
CONECT      C10    3 C11  H10  C2  
CONECT      C2     3 C10  C1   C3  
CONECT      C1     3 C2   H1   C6  
CONECT      C6     3 C1   C5   C23 
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   H4   C3  
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  H24  C25 
CONECT      C25    3 N24  C30  C26 
CONECT      C30    3 C25  H30  C29 
CONECT      C29    3 C30  H29  C28 
CONECT      C28    3 C29  H28  C27 
CONECT      C27    3 C28  H27  C26 
CONECT      C26    3 C25  C27  H26 
CONECT      H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    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   678     37
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      CN4    3 C5  HCN4  C8  
CONECT      C8     3 N3   CN4  C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' C31'  C4' 
CONECT     C31'    4 C3' H31B C32' H31A 
CONECT     C32'    3C31' O33' O34' 
CONECT     O33'    1C32' 
CONECT     O34'    1C32' 
CONECT      C4'    3 C3' HC4'  C5' 
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    1C31' 
CONECT     H31A    1C31' 
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-
HETNAM   2 678 OXIDOPHENYL)ACETATE
FORMUL      678    C17 H13 N3 O3 BR1 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 
xxCONECT      H25    1 O25 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H15    1 N15 
CONECT      H14    1 N14 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
END
HET    679             35
HETSYN     679 I-5
HETNAM     679 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-
HETNAM   2 679 1H-PYRROL-3-YLAMINO]-BENZOIC ACID
FORMUL      679    C17 H10 N2 O4 CL2

RESIDUE   680     20
CONECT      O3     1 N3  
CONECT      N3     3 O3   C2   O2  
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  1H5  2H5  3H5  
CONECT      N1     2 C1   C4  
CONECT      C4     3 N1   N4   N5  
CONECT      N5     3 C4  1HN5 2HN5 
CONECT      N4     3 C4   C3   HN4 
CONECT      C3     3 C2   N4   O1  
CONECT      O1     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      HN2    1 N2  
CONECT      HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
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 1H1  
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  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      CVA    4 C1   CVB  NV  1HVA 
CONECT      CVB    4 CVA  CV1  CV2 1HVB 
CONECT      CV1    4 CVB 1HV1 2HV1 3HV1 
CONECT      CV2    4 CVB 1HV2 2HV2 3HV2 
CONECT      NV     3 CVA  COG 1HNV 
CONECT      COG    3 NV   OCG  CAG 
CONECT      OCG    1 COG 
CONECT      CAG    4 COG  N2X 1HAG 2HAG 
CONECT      N2X    3 CAG  C1X  C4X 
CONECT      C1X    3 N2X  N1X  C5X 
CONECT      N1X    2 C1X  C2X 
CONECT      C2X    3 N1X  C3X 1H2X 
CONECT      C3X    3 C2X  C4X  N3X 
CONECT      C4X    3 N2X  C3X  O1X 
CONECT      O1X    1 C4X 
CONECT      N3X    3 C3X 1H3X 2H3X 
CONECT      C5X    3 C1X  C6X  C0X 
CONECT      C6X    3 C5X  C7X 1H6X 
CONECT      C7X    3 C6X  C8X 1H7X 
CONECT      C8X    3 C7X  C9X 1H8X 
CONECT      C9X    3 C8X  C0X 1H9X 
CONECT      C0X    3 C5X  C9X 1H0X 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     1HV2    1 CV2 
CONECT     2HV2    1 CV2 
CONECT     1HV1    1 CV1 
CONECT     2HV1    1 CV1 
CONECT     1HVB    1 CVB 
CONECT     1HVA    1 CVA 
CONECT     1HNV    1 NV  
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1H6X    1 C6X 
CONECT     1H7X    1 C7X 
CONECT     1H8X    1 C8X 
CONECT     1H9X    1 C9X 
CONECT     1H0X    1 C0X 
CONECT     1H2X    1 C2X 
CONECT     1H3X    1 N3X 
CONECT     2H3X    1 N3X 
CONECT     3HV2    1 CV2 
CONECT     3HV1    1 CV1 
END
HET    681             63
HETSYN     681 ONO-6818
HETNAM     681 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-
HETNAM   2 681 TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-
HETNAM   3 681 HYDROXYETHYL]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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   N9  1H8  2H8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    3 N9   N11  N12 
CONECT      N11    2 C10  H11 
CONECT      N12    3 C10 1H12 2H12 
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 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      C23    3 N17  N24  O25 
CONECT      N24    3 C23 1H24 2H24 
CONECT      O25    1 C23 
CONECT      HX     1 CX  
CONECT      HY     1 CY  
CONECT      HN4    1 N4  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN9    1 N9  
CONECT      H11    1 N11 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H17    1 N17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
END
HET    682             53
HETNAM     682 N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]
HETNAM   2 682 AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}
HETNAM   3 682 VALINAMIDE
FORMUL      682    C15 H27 N7 O3 S1

RESIDUE   687     77
CONECT      O76    1 C75 
CONECT      C1     3 C6   C2   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   O30  O10 
CONECT      O8     1 P7  
CONECT      O9     2 P7   H9  
CONECT      O10    2 P7   H10 
CONECT      C11    4 C6   C12 1H11 2H11 
CONECT      C12    4 C11  N15  H12  C13 
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 1H17 2H17 3H17 
CONECT      O18    1 C16 
CONECT      O19    1 C13 
CONECT      C20    4 N14  C26  C21  H20 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  N25 
CONECT      N25    3 C24  C26  C27 
CONECT      C26    3 C20  N25  O29 
CONECT      C27    4 N25 1H27 2H27  C28 
CONECT      C28    3 C27  C57  C53 
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  C67  C63 
CONECT      C63    3 C62  H63  C64 
CONECT      C64    3 C63  H64  C65 
CONECT      C65    3 C64  H65  C66 
CONECT      C66    3 C65  H66  C67 
CONECT      C67    3 C62  C66  H67 
CONECT      C75    3 O76  C4   H75 
CONECT      H67    1 C67 
CONECT      H66    1 C66 
CONECT      H65    1 C65 
CONECT      H64    1 C64 
CONECT      H63    1 C63 
CONECT      H54    1 C54 
CONECT      H53    1 C53 
CONECT      H57    1 C57 
CONECT      H56    1 C56 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H20    1 C20 
CONECT      H12    1 C12 
CONECT      H14    1 N14 
CONECT      H15    1 N15 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
xxCONECT      H9     1 O9  
xxCONECT      H10    1 O10 
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H75    1 C75 
END
HET    687             77
HETSYN     687 RU84687
HETNAM     687 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-
HETNAM   2 687 3-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 1H12 2H12 
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      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
xxCONECT      HO4    1 O4  
CONECT     HO11    1 O11 
CONECT     HN11    1 N11 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     HN21    1 N21 
END
HET    688             49
HETSYN     688 ZK-806688
HETNAM     688 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-
HETNAM   2 688 DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC
HETNAM   3 688 ACID
FORMUL      688    C22 H17 N5 O5

RESIDUE   689     45
CONECT      CAN    4 CAK 1HAN 2HAN 3HAN 
CONECT      CAK    4 CAN  CAL  CAJ  HAK 
CONECT      CAJ    4 CAK  CAI  CAO  HAJ 
CONECT      CAO    3 CAJ  CAQ  CAR 
CONECT      CAR    4 CAO 1HAR 2HAR 3HAR 
CONECT      CAQ    3 CAO  CAP  HAQ 
CONECT      CAP    4 CAQ  CAL  CAS  HAP 
CONECT      CAS    4 CAP 1HAS 2HAS 3HAS 
CONECT      CAL    4 CAK  CAP  CAM  CAT 
CONECT      CAT    4 CAL  OAU 1HAT 2HAT 
CONECT      OAU    2 CAT  HAU 
CONECT      CAM    4 CAL  OAH 1HAM 2HAM 
CONECT      OAH    2 CAM  CAI 
CONECT      CAI    4 CAJ  OAH  CAD  HAI 
CONECT      CAD    3 CAI  CAE  CAC 
CONECT      CAC    3 CAD  CAB  HAC 
CONECT      CAB    3 CAC  CAA  HAB 
CONECT      CAA    3 CAB  CAF  OAG 
CONECT      OAG    2 CAA  HAG 
CONECT      CAF    3 CAA  CAE  HAF 
CONECT      CAE    3 CAD  CAF  HAE 
CONECT      HAJ    1 CAJ 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     3HAR    1 CAR 
CONECT      HAQ    1 CAQ 
CONECT      HAP    1 CAP 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     3HAS    1 CAS 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT      HAU    1 OAU 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HAI    1 CAI 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT      HAG    1 OAG 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT      HAK    1 CAK 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     3HAN    1 CAN 
END
HET    689             45
HETNAM     689 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-
HETNAM   2 689 OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
FORMUL      689    C18 H24 O3

RESIDUE   693     51
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' C31'  C4' 
CONECT     C31'    4 C3' H31B C32' C42' 
CONECT     C32'    3C31' O33' O34' 
CONECT     O33'    1C32' 
CONECT     O34'    1C32' 
CONECT     C42'    4C31' H42A H42B C43' 
CONECT     C43'    3C42' O44' O45' 
CONECT     O44'    1C43' 
CONECT     O45'    1C43' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  C6' C1'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    3 C5' C2'' C6'' 
CONECT     C2''    3C1'' C3'' F2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' C6'' H5'' 
CONECT     C6''    3C1'' C5'' H6'' 
CONECT     F2''    1C2'' 
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    1C31' 
CONECT     H42A    1C42' 
CONECT     H42B    1C42' 
CONECT     HC4'    1 C4' 
CONECT     H3''    1C3'' 
CONECT     H4''    1C4'' 
CONECT     H5''    1C5'' 
CONECT     H6''    1C6'' 
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 N4 O5 F1 2-

RESIDUE   694     30
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   O6   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 C6   S1   C8  
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  O2   O1  
CONECT      O1     2 C11  HO1 
CONECT      O2     1 C11 
CONECT      O3     2 C9   C12 
CONECT      C12    4 O3   C13 1H12 2H12 
CONECT      C13    3 C12  O5   O4  
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  
xxCONECT      HO1    1 O1  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    694             30
HETNAM     694 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)
HETNAM   2 694 THIOPHENE-2-CARBOXYLIC ACID
FORMUL      694    C13 H9 O6 BR1 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' C1'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    3 C5' C2'' C6'' 
CONECT     C2''    3C1'' C3'' H2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' C6'' H5'' 
CONECT     C6''    3C1'' C5'' H6'' 
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     H2''    1C2'' 
CONECT     H3''    1C3'' 
CONECT     H4''    1C4'' 
CONECT     H5''    1C5'' 
CONECT     H6''    1C6'' 
END
HET    696             42
HETSYN     696 CRA_8696
HETNAM     696 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-
HETNAM   2 696 BIPHENYL-2-OLATE
FORMUL      696    C21 H17 N3 O1

RESIDUE   697     28
CONECT      C1     3 O11  C6   C2  
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  C17  C15 
CONECT      C15    3 C14  C20  O16 
CONECT      O16    2 C12  C15 
CONECT      C17    3 C14  C18  H17 
CONECT      C18    3 C17  O23  C19 
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      H11    1 O11 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H23    1 O23 
CONECT      H19    1 C19 
END
HET    697             28
HETNAM     697 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-
HETNAM   2 697 CARBONITRILE
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  H15  C14  C16 
CONECT      C14    4 C15  H14  C20  N12 
CONECT      C20    3 C14  N1   S1  
CONECT      N1     2 C20  C28 
CONECT      C28    3 N1   H28  C27 
CONECT      C27    3 C28  H27  S1  
CONECT      S1     2 C20  C27 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16  C33  C34  N12 
CONECT      C33    4 C17 1H33 2H33  C37 
CONECT      C37    4 C33  H37  C40  C44 
CONECT      C40    4 C37 1H40 2H40 3H40 
CONECT      C44    4 C37 1H44 2H44 3H44 
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  C6   C4  
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 1H9C 2H9C 3H9C 
CONECT      C8     4 C51 1H8C 2H8C 3H8C 
CONECT      C7     4 C51 3H7C 1H7C 2H7C 
CONECT      H1     1 O1  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H37    1 C37 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
xxCONECT      H36    1 O36 
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      HA     1 C1  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
END
HET    698             62
HETNAM     698 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-
HETNAM   2 698 THIAZOL-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 1H33 2H33 
CONECT      C37    4 C33  C44  C40  H37 
CONECT      C44    4 C37 1H44 2H44 3H44 
CONECT      C40    4 C37 1H40 2H40 3H40 
CONECT      C16    4 C17  C15 1H16 2H16 
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     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
xxCONECT      H36    1 O36 
CONECT      H37    1 C37 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H15    1 C15 
xxCONECT      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-
HETNAM   2 699 (TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC
HETNAM   3 699 ACID
FORMUL      699    C22 H22 N1 O5 F3 S1

RESIDUE   6AB     17
CONECT      C1'    3 C1   O1'  O2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1' 'HO2 
CONECT      C1     3 C1'  C6   C2  
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  1HN6 2HN6 
CONECT     'HO2    1 O2' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    6AB             17
HETNAM     6AB 6-AMINOBENZOIC ACID
FORMUL      6AB    C7 H7 N1 O2

RESIDUE   6AP     17
CONECT      N9     3 C8   C4   HN9 
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
CONECT      HN9    1 N9  
END
HET    6AP             17
HETSYN     6AP 2,6-DIAMINOPURINE
HETNAM     6AP 9H-PURINE-2,6-DIAMINE
FORMUL      6AP    C5 H6 N6

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   C15  C8  
CONECT      C8     3 C7   C17  C9  
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 1H19 2H19 3H19 
CONECT      C4     3 C3  CL1   C5  
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     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    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-
HETNAM   2 6C3 2(1H)-ONE
FORMUL      6C3    C19 H13 N2 O2 CL1

RESIDUE   6CA     70
CONECT      O35    1 C33 
CONECT      C33    3 O35  C32  O34 
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  C26  C28 
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 1H22 2H22 
CONECT      C21    4 C22  C20 1H21 2H21 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  O16 1H17 2H17 
CONECT      O16    2 C17  C11 
CONECT      C11    3 O16  C10  C12 
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   C4   C6  
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  
xxCONECT      H14    1 O14 
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      H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 N30 
CONECT      H39    1 C39 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H34    1 O34 
END
HET    6CA             70
HETNAM     6CA 4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-
HETNAM   2 6CA BIPHENYL-4-CARBOXYLIC ACID
FORMUL      6CA    C32 H31 N1 O6

RESIDUE   6CL     28
CONECT      N      3 HN2  CA   H   
CONECT      CA     4 N    HA   C    CB  
CONECT      CB     4 CA   HB1  HB2  CG  
CONECT      CG     4 CB   HG1  HG2  CD  
CONECT      CD     4 CG   HD1  HD2  CE  
CONECT      CE     4 CD   HE   CZ   NZ  
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   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
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 CE  
CONECT      HZ1    1 NZ  
CONECT      HZ2    1 NZ  
CONECT      HZ3    1 NZ  
CONECT      H      1 N   
xxCONECT      HXT    1 OXT 
xxCONECT      HH2    1 OH2 
END
HET    6CL             28
HETNAM     6CL 6-CARBOXYLYSINE
FORMUL      6CL    C7 H15 N2 O4 1+

RESIDUE   6CP     48
CONECT      C2     3 N1   N3   N2  
CONECT      C8     3 N7   N9   H8  
CONECT      C10    4 C11  O6  1H10 2H10 
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      C19    3 C20 CL1   C18 
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     4 C19 1HL1 2HL1 3HL1 
CONECT      H2     1 N2  
CONECT      H8     1 C8  
CONECT      H7     1 N7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H20    1 C20 
CONECT     1HL1    1CL1  
CONECT     2HL1    1CL1  
CONECT     3HL1    1CL1  
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
END
HET    6CP             48
HETNAM     6CP 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE
FORMUL      6CP    C18 H23 N5 O1 CL1

RESIDUE   6CT     39
CONECT      P      3 O1P  O2P  O5* 
CONECT      O1P    2 P   PHO1 
CONECT      O2P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  C*   H4* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      C*     4 C4*  C1*  CM*  H*  
CONECT      CM*    4 C*  1HM* 2HM* 3HM* 
xxCONECT     PHO1    1 O1P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H*     1 C*  
CONECT     1HM*    1 CM* 
CONECT     2HM*    1 CM* 
CONECT     3HM*    1 CM* 
END
HET    6CT             39
HETNAM     6CT PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-
HETNAM   2 6CT THYMINYL-CYCLOPENTYLMETHYL]ESTER GROUP
FORMUL      6CT    C12 H18 N2 O6 P1

RESIDUE   6CW     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
CONECT      HE3    1 CE3 
xxCONECT      HXT    1 OXT 
END
HET    6CW             27
HETNAM     6CW 6-CHLORO-L-TRYPTOPHAN
FORMUL      6CW    C11 H11 N2 O2 CL1

RESIDUE   6DE     34
CONECT      O14    1 C13 
CONECT      C13    3 O14  O15  C12 
CONECT      O15    2 C13  C16 
CONECT      C16    4 O15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C12    3 C13  C18  C10 
CONECT      C18    3 C12  C19  N1  
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C10    3 C12  N9   C11 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N9     2 C10  N1  
CONECT      N1     3 C18  N9   C2  
CONECT      C2     3 N1   C8   C3  
CONECT      C3     3 C2   C5  CL4  
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     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
END
HET    6DE             34
HETNAM     6DE 1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-
HETNAM   2 6DE CARBOXYLIC ACID ETHYL ESTER
FORMUL      6DE    C14 H15 N2 O2 CL1

RESIDUE   6EA     51
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C11  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C11    3 C4   N16  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C19  C15 
CONECT      C15    3 C14  C22  N16 
CONECT      N16    2 C11  C15 
CONECT      C19    3 C14  O25  C20 
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 1H26 2H26 
CONECT      C27    4 C26  N30  C31  H27 
CONECT      N30    3 C27 1H30 2H30 
CONECT      C31    4 C27  C33 1H31 2H31 
CONECT      C33    3 C31  C36  C39 
CONECT      C36    3 C33  N37  H36 
CONECT      N37    3 C36  C38  H37 
CONECT      C38    3 N37  C43  C39 
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     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT      H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H31    1 C31 
CONECT     2H31    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]
HETNAM   2 6EA NAPHTYRIDIN-5-YLOXY)-EHYLAMINE
FORMUL      6EA    C24 H21 N5 O1

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  C7   O6  
CONECT      O6     2 C6   HO6 
CONECT      C7     3 C6   C7M  C8  
CONECT      C7M    4 C7  1HM7 2HM7 3HM7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   AP   
CONECT     AP      4 O3P AO1  AO2  AO5* 
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT      HN3    1 N3  
CONECT      HO6    1 O6  
CONECT     1HM7    1 C7M 
CONECT     2HM7    1 C7M 
CONECT     3HM7    1 C7M 
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
END
HET    6FA             87
HETNAM     6FA 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      6FA    C27 H33 N9 O16 P2

RESIDUE   6GP     33
CONECT      C1     4 N1   O5   C2   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      N1     3 C1   C7   HN1 
CONECT      C7     3 N1   C8   O7  
CONECT      O7     1 C7  
CONECT      C8     3 C7   O9   O8  
CONECT      O8     1 C8  
CONECT      C9     4 O9  1H9  2H9  3H9  
CONECT      O9     2 C8   C9  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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    6GP             33
HETNAM     6GP METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE
FORMUL      6GP    C9 H15 N1 O8

RESIDUE   6HA     39
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C1*    4 C2*  C6*  N9   H1* 
CONECT      C6*    4 O4*  C1* 1H6* 2H6* 
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     HO3*    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
END
HET    6HA             39
HETNAM     6HA 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(ADENIN-9-YL)-6'-O-
HETNAM   2 6HA PHOSPHORYL-D-ARABINO-HEXITOL
FORMUL      6HA    C11 H16 N5 O6 P1

RESIDUE   6HC     37
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C1*    4 C2*  C6*  N1   H1* 
CONECT      C6*    4 O4*  C1* 1H6* 2H6* 
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  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     HO3*    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H5     1 C5  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H6     1 C6  
END
HET    6HC             37
HETNAM     6HC 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(CYTOSIN-1-YL)-6'-O-
HETNAM   2 6HC PHOSPHORYL-D-ARABINO-HEXITOL
FORMUL      6HC    C10 H16 N3 O7 P1

RESIDUE   6HG     40
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C1*    4 C2*  C6*  N9   H1* 
CONECT      C6*    4 O4*  C1* 1H6* 2H6* 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     HO3*    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H8     1 C8  
END
HET    6HG             40
HETNAM     6HG 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(GUANIN-9-YL)-6'-O-
HETNAM   2 6HG PHOSPHORYL-D-ARABINO-HEXITOL
FORMUL      6HG    C11 H16 N5 O7 P1

RESIDUE   6HT     39
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C1*    4 C2*  C6*  N1   H1* 
CONECT      C6*    4 O4*  C1* 1H6* 2H6* 
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  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     HO3*    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
END
HET    6HT             39
HETNAM     6HT 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(THYMIN-1-YL)-6'-O-
HETNAM   2 6HT PHOSPHORYL-D-ARABINO-HEXITOL
FORMUL      6HT    C11 H17 N2 O8 P1

RESIDUE   6IA     52
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
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 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      HN6    1 N6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    6IA             52
HETNAM     6IA N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6IA    C15 H24 N5 O7 P1

RESIDUE   6IG     68
CONECT      C1     3 N1   N3   C4  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   N4   N2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   C4   C5  
CONECT      C4     3 C1   C3   C12 
CONECT      N3     3 C1   HN3  C20 
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      C5     4 C3  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
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  1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  N5  
CONECT      N5     3 C10  C15  C16 
CONECT      C16    4 N5  1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  O1  
CONECT      O1     2 C18  C19 
CONECT      C19    4 O1  1H19 2H19 3H19 
CONECT      C20    4 N3  1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C25 
CONECT      C22    3 C27  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C21  C24  C26 
CONECT      C26    3 C25  H26  C27 
CONECT      C27    3 C22  C26  H27 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN3    1 N3  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H11    1 C11 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    6IG             68
HETNAM     6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-
HETNAM   2 6IG TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)
HETNAM   3 6IG PYRIMIDINE-2,4-DIAMINE
FORMUL      6IG    C27 H35 N5 O1

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 1H13 2H13 
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  1H27 2H27 3H27 
CONECT      C32    4 C12  C34 1H32 2H32 
CONECT      C34    3 C32  N37  O40 
CONECT      N37    3 C34 1H37 2H37 
CONECT      O40    1 C34 
CONECT      O41    2 C1   C42 
CONECT      C42    4 O41  C43 1H42 2H42 
CONECT      C43    4 C42  C46 1H43 2H43 
CONECT      C46    4 C43  C49 1H46 2H46 
CONECT      C49    3 C46  O52  O54 
CONECT      O52    2 C49  HXT 
CONECT      O54    1 C49 
xxCONECT      HXT    1 O52 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
END
HET    6IN             52
HETNAM     6IN 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-
HETNAM   2 6IN YLOXY)-BUTYRIC ACID
FORMUL      6IN    C22 H24 N2 O4

RESIDUE   6IP     33
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     3 N1   N18  C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   N18  C7  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C17  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C16  C13 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     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   6MA     39
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H6  
CONECT      C1     4 N6  1H1  2H1  3H1  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    6MA             39
HETNAM     6MA N6-METHYL-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MA    C11 H16 N5 O6 P1

RESIDUE   6MC     39
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2H2*  C1* 1H2* 
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      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  1H6   C1  
CONECT      C1     4 N6  1H1  2H1  3H1  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT      H2     1 C2  
CONECT      H3T    1 O3* 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    6MC             39
HETNAM     6MC CIS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MC    C11 H16 N5 O6 P1

RESIDUE   6MI     42
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
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 1H7M 2H7M 
CONECT      N6M    2 C7M  C5M 
CONECT      C5M    3 C4A  N6M  O5M 
CONECT      O5M    1 C5M 
CONECT      C3I    4 C3M 1H3I 2H3I 3H3I 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3T    1 O3* 
CONECT     1H3I    1 C3I 
CONECT     2H3I    1 C3I 
CONECT     3H3I    1 C3I 
CONECT      H8M    1 N8M 
CONECT     1H7M    1 N7M 
CONECT     2H7M    1 N7M 
END
HET    6MI             42
HETNAM     6MI 6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE
FORMUL      6MI    C12 H16 N5 O8 P1

RESIDUE   6MO      1
CONECT     MO      0
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  1H7  2H7  3H7  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     3 N9   N7   H8  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
END
HET    6MP             16
HETNAM     6MP 6-METHYLPURINE
FORMUL      6MP    C6 H6 N4

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  1HB  2HB  
CONECT      CA     4 CB   C    N    HA  
CONECT      C      3 CA   OXT  O   
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT      N      3 CA   SAZ  HN  
CONECT      SAZ    4 N    CAY  OAP  OBE 
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  CAV  CAK 
CONECT      CAK    3 CAL  CAJ  HAK 
CONECT      CAJ    3 CAK  CAT  HAJ 
CONECT      CAT    3 CAJ  CAU  I   
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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
xxCONECT      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 N2 O4 I1 S1

RESIDUE   6MT     39
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2H2*  C1* 1H2* 
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      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  1H6   C1  
CONECT      C1     4 N6  1H1  2H1  3H1  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT      H2     1 C2  
CONECT      H3T    1 O3* 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    6MT             39
HETNAM     6MT TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MT    C11 H16 N5 O6 P1

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  1H9C 2H9C  H9  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      O5*    2 C5*  P   
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9   O4*  H1*  C2* 
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2*  HA  
CONECT      C3*    4 C4*  C2*  H3*  O3* 
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     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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   6NA     20
CONECT      CA     4 C    CB  1HAC 2HAC 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     4 CG   C6  1HDC 2HDC 
CONECT      C6     4 CD  1H6C 2H6C 3H6C 
CONECT      OXT    2 C    HXT 
CONECT     1HAC    1 CA  
CONECT     2HAC    1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
xxCONECT      HXT    1 OXT 
END
HET    6NA             20
HETNAM     6NA HEXANOIC ACID
FORMUL      6NA    C6 H12 O2

RESIDUE   6NH     38
CONECT      C1     3 C7   C2   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   N3   C5  
CONECT      C5     3 C4   N4   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C1   N1   N2  
CONECT      N1     3 C7  1HN1 2HN1 
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   N1'  C4' 
CONECT      C4'    3 C5'  C3'  O4' 
CONECT      O4'    2 C4'  H4' 
CONECT      C3'    3 C4'  N2' C1'' 
CONECT      N2'    3 C3'  N1'  H2' 
CONECT      N1'    2 C5'  N2' 
CONECT     C1''    3 C3' C6'' C2'' 
CONECT     C2''    3C1'' C3'' H2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' C6'' H5'' 
CONECT     C6''    3C1'' C5'' H6'' 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      H2'    1 N2' 
CONECT     H6''    1C6'' 
CONECT     H5''    1C5'' 
CONECT     H4''    1C4'' 
CONECT     H3''    1C3'' 
CONECT     H2''    1C2'' 
CONECT      H4'    1 O4' 
END
HET    6NH             38
HETNAM     6NH 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-
HETNAM   2 6NH BENZOIMIDAZOLE-5-CARBOXAMIDINE
FORMUL      6NH    C17 H14 N6 O1

RESIDUE   6NI     17
CONECT      C6     3 C7   C5   N10 
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9   N1  
CONECT      C9     3 C8   C4   C3  
CONECT      C4     3 C9   C5  1H4  
CONECT      C5     3 C6   C4  1H5  
CONECT      N1     3 C8   N2  1HN1 
CONECT      N2     2 N1   C3  
CONECT      C3     3 C9   N2  1H3  
CONECT      N10    3 C6   O11  O12 
CONECT      O11    1 N10 
CONECT      O12    1 N10 
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H7     1 C7  
CONECT     1HN1    1 N1  
CONECT     1H3     1 C3  
END
HET    6NI             17
HETNAM     6NI 6-NITROINDAZOLE
FORMUL      6NI    C7 H5 N3 O2

RESIDUE   6NP     62
CONECT      C1     3 N4   C4   N1  
CONECT      N1     2 C1   N2  
CONECT      N2     2 N1   C2  
CONECT      C2     3 N2   C3   C17 
CONECT      C3     3 C2   C4   C5  
CONECT      C5     3 C3   C6   C9  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   N3  
CONECT      N3     2 C7   C8  
CONECT      C8     3 N3   H8   C9  
CONECT      C9     3 C5   C8   H9  
CONECT      C4     3 C1   C3   H4  
CONECT      C10    4 C27 1H10 2H10  C16 
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   C22  C18 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C23  C20 
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  1H28 2H28 
CONECT      N4     3 C1   C28  C29 
CONECT      C29    4 N4   C30 1H29 2H29 
CONECT      C30    4 C29  N5  1H30 2H30 
CONECT      N5     3 C27  C30  HN5 
CONECT      HN5    1 N5  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H4     1 C4  
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H18    1 C18 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H27    1 C27 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
END
HET    6NP             62
HETNAM     6NP 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-
HETNAM   2 6NP (PYRIDIN-4-YL)PYRAZINE
FORMUL      6NP    C30 H27 N5

RESIDUE   6OG     40
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N9     3 C8   C4   C1* 
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   N2  
CONECT      N2     3 C2  1HN2 2HN2 
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* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C      4 O6  1H   2H   3H   
CONECT      O3P    2 P   3HOP 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    6OG             40
HETNAM     6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE
FORMUL      6OG    C11 H16 N5 O7 P1

RESIDUE   6PE     60
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O8   O3  
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3   H1   H2   C2  
CONECT      C2     4 C1   H3   O6   C3  
CONECT      C3     4 C2   H4   H5   O4  
CONECT      O4     2 C3   C4  
CONECT      C4     3 O4   O5   C5  
CONECT      O5     1 C4  
CONECT      C5     4 C4   H6   H7   C6  
CONECT      C6     4 C5   H8   H9   C7  
CONECT      C7     4 C6   H10  H11  C8  
CONECT      C8     4 C7   H12  H13  C9  
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  H17  H18  C12 
CONECT      C12    4 C11  H19  H20  C13 
CONECT      C13    4 C12  H21  H22  C14 
CONECT      C14    4 C13  H23  H24  C15 
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      H32    1 N1  
CONECT      H33    1 N1  
CONECT      H30    1 C17 
CONECT      H31    1 C17 
CONECT      H28    1 C16 
CONECT      H29    1 C16 
CONECT      H1     1 C1  
CONECT      H2     1 C1  
CONECT      H3     1 C2  
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      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  
END
HET    6PE             60
HETNAM     6PE 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
FORMUL      6PE    C17 H33 N1 O8 P1

RESIDUE   6PG     30
CONECT      C1     3 C2   O1   O1A 
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  1H6  2H6  
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    6PG             30
HETNAM     6PG 6-PHOSPHOGLUCONIC ACID
FORMUL      6PG    C6 H13 O10 P1

RESIDUE   6PL    137
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C25    4 C26  C24 1H25 2H25 
CONECT      C24    4 C25  C23 1H24 2H24 
CONECT      C23    4 C24  C22 1H23 2H23 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 C22  C20 1H21 2H21 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    3 C12  O11  O3  
CONECT      O11    1 C11 
CONECT      O3     2 C11  C3  
CONECT      C3     4 O3   C2  1H3  2H3  
CONECT      C2     4 C3   C1   O2   H2  
CONECT      C1     4 C2   O3P 1H1  2H1  
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  1H4  2H4  
CONECT      C5     4 C4   N   1H5  2H5  
CONECT      N      4 C5   C7   C8   C6  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      O2     2 C2   C31 
CONECT      C31    3 O2   O31  C32 
CONECT      O31    1 C31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      H2P    1 O2P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    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-
HETNAM   2 6PL [(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN
HETNAM   3 6PL -1-AMINIUM 4-OXIDE
FORMUL      6PL    C42 H85 N1 O8 P1 1+

RESIDUE   6PR     27
CONECT      OAH    2 PAP HOAH 
CONECT      PAP    4 OAH  OAG  CAJ  OAE 
CONECT      OAG    1 PAP 
CONECT      OAE    2 PAP HOAE 
CONECT      CAJ    4 PAP  CAN 1HAJ 2HAJ 
CONECT      CAN    3 CAJ  N    OAD 
CONECT      OAD    1 CAN 
CONECT      N      3 CAN  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD2    2 CG  HOD2 
CONECT      OD1    1 CG  
CONECT      C      3 CA   NAA  O   
CONECT      O      1 C   
CONECT      NAA    3 C   1HAA 2HAA 
CONECT     HOAH    1 OAH 
CONECT     HOAE    1 OAE 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT     HOD2    1 OD2 
CONECT     1HAA    1 NAA 
CONECT     2HAA    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   6SA    129
CONECT      CR1    4 CR2  HR1  OR1  OR5 
CONECT      CR2    4 CR1  CR3  HR2  OR2 
CONECT      CR3    4 CR2  CR4  HR3  OR3 
CONECT      CR4    4 CR3  OR4  HR4  CR5 
CONECT      CR5    4 CR4  OR5  HR5  CR6 
CONECT      CR6    4 CR5 1HR6 2HR6  OR6 
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  HY1  OY5 
CONECT      CY2    4 CY1  CY3  HY2  OY2 
CONECT      CY3    4 CY2  CY4  HY3  OY3 
CONECT      CY4    4 CY3  NY4  H1   CY5 
CONECT      CY5    4 CY4  OY5  HY5  CY6 
CONECT      CY6    4 CY5 1HY6 2HY6 3HY6 
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  CQ6  HQ1  CQ2 
CONECT      CQ2    4 CQ1  HQ2  OQ2  CQ3 
CONECT      OQ2    2 CQ2  H10 
CONECT      CQ3    4 CQ2  HQ3  OQ3  CQ4 
CONECT      OQ3    2 CQ3  H11 
CONECT      CQ4    4 CQ3  CQ5  HQ4  OQ4 
CONECT      OQ4    2 CQ4  CP1 
CONECT      CQ5    3 CQ4  CQ7  CQ6 
CONECT      CQ6    3 CQ1  CQ5  HQ6 
CONECT      CQ7    4 CQ5  OQ7 1HQ7 2HQ7 
CONECT      OQ7    2 CQ7  HQ7 
CONECT      CW1    4 OW5  HW1  OW1  CW2 
CONECT      CW2    4 CW1  HW2  OW2  CW3 
CONECT      CW3    4 CW2  HW3  OW3  CW4 
CONECT      CW4    4 CW3  CW5  HW4  OW4 
CONECT      CW5    4 CW4  CW6  HW5  OW5 
CONECT      CW6    4 OR1  CW5 1HW6 2HW6 
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  HP1  OP5  CP2 
CONECT      CP2    4 CP1  CP3  HP2  OU2 
CONECT      CP3    4 CP2  CP4  HP3  OP3 
CONECT      CP4    4 CP3  CP5  HP4  OP4 
CONECT      CP5    4 CP4  OP5  HP5  CP6 
CONECT      CP6    4 CP5 1HP6 2HP6  OP6 
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  HV1  OV5  CV2 
CONECT      CV2    4 CV1  CV3  HV2  OV2 
CONECT      CV3    4 CV2  CV4  HV3  OV3 
CONECT      CV4    4 CV3  CV5  HV4  OV4 
CONECT      CV5    4 CV4  OV5  HV5  CV6 
CONECT      CV6    4 CV5 1HV6 2HV6  OV6 
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      HQ7    1 OQ7 
CONECT     1HQ7    1 CQ7 
CONECT     2HQ7    1 CQ7 
CONECT      HQ6    1 CQ6 
CONECT      HQ1    1 CQ1 
CONECT      HY4    1 NY4 
CONECT      H1     1 CY4 
CONECT      HY3    1 CY3 
CONECT      H2     1 OY3 
CONECT      HY2    1 CY2 
CONECT      H3     1 OY2 
CONECT      HY1    1 CY1 
CONECT      HY5    1 CY5 
CONECT     1HY6    1 CY6 
CONECT     2HY6    1 CY6 
CONECT     3HY6    1 CY6 
CONECT      HR4    1 CR4 
CONECT      HR3    1 CR3 
CONECT      H4     1 OR3 
CONECT      HR2    1 CR2 
CONECT      H5     1 OR2 
CONECT      HR1    1 CR1 
CONECT     1HW6    1 CW6 
CONECT     2HW6    1 CW6 
CONECT      HW5    1 CW5 
CONECT      HW1    1 CW1 
CONECT      H6     1 OW1 
CONECT      HW2    1 CW2 
CONECT      H7     1 OW2 
CONECT      HW3    1 CW3 
CONECT      H8     1 OW3 
CONECT      HW4    1 CW4 
CONECT      H9     1 OW4 
CONECT      HR5    1 CR5 
CONECT     1HR6    1 CR6 
CONECT     2HR6    1 CR6 
CONECT      HR6    1 OR6 
CONECT      HQ2    1 CQ2 
CONECT      H10    1 OQ2 
CONECT      HQ3    1 CQ3 
CONECT      H11    1 OQ3 
CONECT      HQ4    1 CQ4 
CONECT      HP1    1 CP1 
CONECT      HP5    1 CP5 
CONECT     1HP6    1 CP6 
CONECT     2HP6    1 CP6 
CONECT      HP6    1 OP6 
CONECT      HP4    1 CP4 
CONECT      HV1    1 CV1 
CONECT      HV5    1 CV5 
CONECT     1HV6    1 CV6 
CONECT     2HV6    1 CV6 
CONECT      HV6    1 OV6 
CONECT      HV4    1 CV4 
CONECT      H12    1 OV4 
CONECT      HV3    1 CV3 
CONECT      H13    1 OV3 
CONECT      HV2    1 CV2 
CONECT      H14    1 OV2 
CONECT      HP3    1 CP3 
CONECT      H15    1 OP3 
CONECT      HP2    1 CP2 
CONECT      HU2    1 OU2 
END
HET    6SA            129
HETSYN     6SA 4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-
HETSYN   2 6SA HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-
HETSYN   3 6SA DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-
HETSYN   4 6SA BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-
HETSYN   5 6SA HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE
HETNAM     6SA ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      6SA    C37 H63 N1 O28

RESIDUE   6UL    122
CONECT      CBP    4 CBN 1HBP 2HBP 3HBP 
CONECT      CBN    4 CBP  CAX 1HBN 2HBN 
CONECT      CAX    4 CBN  CAY 1HAX 2HAX 
CONECT      CAY    4 CAX  CAZ 1HAY 2HAY 
CONECT      CAZ    4 CAY  CBA 1HAZ 2HAZ 
CONECT      CBA    4 CAZ  CBB 1HBA 2HBA 
CONECT      CBB    4 CBA  CBC 1HBB 2HBB 
CONECT      CBC    4 CBB  CBD 1HBC 2HBC 
CONECT      CBD    4 CBC  CBE 1HBD 2HBD 
CONECT      CBE    4 CBD  CBF 1HBE 2HBE 
CONECT      CBF    4 CBE  CBG 1HBF 2HBF 
CONECT      CBG    4 CBF  CBH 1HBG 2HBG 
CONECT      CBH    4 CBG  CBI 1HBH 2HBH 
CONECT      CBI    4 CBH  CBJ 1HBI 2HBI 
CONECT      CBJ    4 CBI  CBK 1HBJ 2HBJ 
CONECT      CBK    4 CBJ  CBL 1HBK 2HBK 
CONECT      CBL    4 CBK  CBM 1HBL 2HBL 
CONECT      CBM    4 CBL  CAW 1HBM 2HBM 
CONECT      CAW    4 CBM  CAV 1HAW 2HAW 
CONECT      CAV    4 CAW  CAU 1HAV 2HAV 
CONECT      CAU    4 CAV  CAT 1HAU 2HAU 
CONECT      CAT    4 CAU  CAS 1HAT 2HAT 
CONECT      CAS    4 CAT  CAR 1HAS 2HAS 
CONECT      CAR    4 CAS  OAQ 1HAR 2HAR 
CONECT      OAQ    2 CAR  CAP 
CONECT      CAP    3 OAQ  OBO  CAO 
CONECT      OBO    1 CAP 
CONECT      CAO    4 CAP  CAN 1HAO 2HAO 
CONECT      CAN    4 CAO  CAM 1HAN 2HAN 
CONECT      CAM    4 CAN  CAL 1HAM 2HAM 
CONECT      CAL    4 CAM  CAK 1HAL 2HAL 
CONECT      CAK    4 CAL  CAJ 1HAK 2HAK 
CONECT      CAJ    4 CAK  CAI 1HAJ 2HAJ 
CONECT      CAI    4 CAJ  CAH 1HAI 2HAI 
CONECT      CAH    4 CAI  CAG 1HAH 2HAH 
CONECT      CAG    4 CAH  CAF 1HAG 2HAG 
CONECT      CAF    4 CAG  CAE 1HAF 2HAF 
CONECT      CAE    4 CAF  CAD 1HAE 2HAE 
CONECT      CAD    4 CAE  CAC 1HAD 2HAD 
CONECT      CAC    4 CAD  CAB 1HAC 2HAC 
CONECT      CAB    4 CAC  CAA 1HAB 2HAB 
CONECT      CAA    4 CAB 1HAA 2HAA 3HAA 
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     3HBP    1 CBP 
CONECT     1HBN    1 CBN 
CONECT     2HBN    1 CBN 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     1HBF    1 CBF 
CONECT     2HBF    1 CBF 
CONECT     1HBG    1 CBG 
CONECT     2HBG    1 CBG 
CONECT     1HBH    1 CBH 
CONECT     2HBH    1 CBH 
CONECT     1HBI    1 CBI 
CONECT     2HBI    1 CBI 
CONECT     1HBJ    1 CBJ 
CONECT     2HBJ    1 CBJ 
CONECT     1HBK    1 CBK 
CONECT     2HBK    1 CBK 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT     1HBM    1 CBM 
CONECT     2HBM    1 CBM 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
END
HET    6UL            122
HETNAM     6UL TETRACOSYL PALMITATE
FORMUL      6UL    C40 H80 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   700     50
CONECT      C10    4 C11  C17 1H10 2H10 
CONECT      C11    3 C10  C12  C16 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C11  C15 1H16 
CONECT      C17    4 C10  C18  N1  1H17 
CONECT      C18    3 C17  O2   N3  
CONECT      O2     1 C18 
CONECT      N3     3 C18  C19  C22 
CONECT      C19    4 N3   C20 1H19 2H19 
CONECT      C20    4 C19  C21  C22 1H20 
CONECT      C21    3 C20  O3   O4  
CONECT      O3     1 C21 
CONECT      O4     2 C21  HO4 
CONECT      C22    4 N3   C20 1H22 2H22 
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  
xxCONECT      HO4    1 O4  
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H12    1 C12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H17    1 C17 
CONECT      HN1    1 N1  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
END
HET    700             50
HETSYN     700 CP403700, (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-
HETSYN   2 700 AMINO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE
HETNAM     700 [5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-
HETNAM   2 700 AZETIDINE-3-CARBOXYLIC ACID
FORMUL      700    C22 H20 N3 O4 CL1

RESIDUE   701     53
CONECT     CL1     1 C1  
CONECT      C1     3CL1   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  1H8C 2H8C 3H8C 
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 1H13 2H13 
CONECT      C14    4 C13  N2  1H14 2H14 
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 1H17 2H17 3H17 
CONECT      C18    3 C16  O4   N3  
CONECT      O4     1 C18 
CONECT      N3     3 C18  C19  C23 
CONECT      C19    4 N3   C20 1H19 2H19 
CONECT      C20    4 C19  O5  1H20 2H20 
CONECT      O5     2 C20  C22 
CONECT      C22    4 O5   C23 1H22 2H22 
CONECT      C23    4 N3   C22 1H23 2H23 
CONECT      S6     2 C1   C4  
CONECT      C6     3 C9   S1   H6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      H6     1 C6  
CONECT      H1     1 N1  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
END
HET    701             53
HETNAM     701 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-
HETNAM   2 701 2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}
HETNAM   3 701 PROPENE-1-SULFONAMIDE
FORMUL      701    C18 H24 N3 O5 CL1 S2

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 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  N26 1H25 2H25 
CONECT      N26    3 C25  C27  C31 
CONECT      C27    4 N26  C28 1H27 2H27 
CONECT      C28    4 C27  O29 1H28 2H28 
CONECT      O29    2 C28  C30 
CONECT      C30    4 O29  C31 1H30 2H30 
CONECT      C31    4 N26  C30 1H31 2H31 
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     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    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]
HETSYN   3 703 IMIDAZOL-7-ONE
HETNAM     703 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-
HETNAM   2 703 THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]
HETNAM   3 703 PENTALEN-6-ONE
FORMUL      703    C21 H20 N4 O4 S2

RESIDUE   709     41
CONECT      C1     3 C10  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   C7  
CONECT      C7     3 C6   N14  C8  
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 1H12 2H12 
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 1H23 2H23 3H23 
CONECT      O24    2 C21  H24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H24    1 O24 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H14    1 N14 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H13    1 N13 
END
HET    709             41
HETSYN     709 N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-
HETSYN   2 709 METHYLBENZAMIDE
HETNAM     709 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL
HETNAM   2 709 -BENZAMIDE
FORMUL      709    C19 H17 N3 O2

RESIDUE   70U     43
CONECT      N1     3 C2   C6   C1* 
CONECT      C2     3 N1   N3   S2  
CONECT      S2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   C5M 
CONECT      C6     3 N1   C5   H6  
CONECT      C5M    4 C5   C8  1H5M 2H5M 
CONECT      C8     3 C5M  O8   O9  
CONECT      O8     1 C8  
CONECT      O9     2 C8   C9  
CONECT      C9     4 O9  1H9  2H9  3H9  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O3*    2 C3*  H3T 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H3T    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    70U             43
HETNAM     70U 5-(O-METHYLACETO)-2-THIO-2-DEOXY-URIDINE-5'-
HETNAM   2 70U MONOPHOSPHATE
FORMUL      70U    C12 H17 N2 O10 P1 S1

RESIDUE   710     57
CONECT      C      3 C1   C3   H   
CONECT      C1     3 C    C24  C2  
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   C10  N9  
CONECT      N9     3 C8   C12  HN9 
CONECT      C10    3 C8   C11  H10 
CONECT      C11    3 C10  C16  C12 
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 1H17 2H17 
CONECT      N18    3 C17  C23  C19 
CONECT      C19    4 N18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 N18  C22 1H23 2H23 
CONECT      C24    3 C1   N28  C25 
CONECT      C25    3 C24  C29  N26 
CONECT      N26    2 C25  N27 
CONECT      N27    3 N26  N28  H27 
CONECT      N28    2 C24  N27 
CONECT      C29    4 C25  O   1H29 2H29 
CONECT      O      2 C29  HO  
CONECT      HO     1 O   
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H27    1 N27 
CONECT      H      1 C   
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HN     1 N   
CONECT      H10    1 C10 
CONECT      H16    1 C16 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      HN9    1 N9  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
END
HET    710             57
HETNAM     710 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-
HETNAM   2 710 INDAZOL-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  1HN2 2HN2 
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 1H12 2H12 
CONECT      N21    3 C12  C21  C28 
CONECT      C21    3 N21  C22  N22 
CONECT      C22    4 C21 1H22 2H22 3H22 
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 1H32 2H32 
CONECT      C33    4 C32  N31 1H33 2H33 
CONECT      N31    3 C33  C34  C36 
CONECT      C34    4 N31  C35 1H34 2H34 
CONECT      C35    4 C31  C34 1H35 2H35 
CONECT      C36    3 N31  N32  C37 
CONECT      N32    2 C36 HN32 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     HN22    1 N22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     HN32    1 N32 
END
HET    711             65
HETSYN     711 ZK-806711
HETNAM     711 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-
HETNAM   2 711 BENZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
FORMUL      711    C27 H31 N6 O1 1+

RESIDUE   712     70
CONECT      C      4 C1   C4   C3   N   
CONECT      N      3 C   1HN  2HN  
CONECT      C1     3 C    O2   O   
CONECT      O      2 C1   C33 
CONECT      O2     1 C1  
CONECT      C3     4 C   1H3  2H3  3H3  
CONECT      C4     4 C    C5  1H4  2H4  
CONECT      C5     3 C4   C10  C6  
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 C16  C12  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  C24  S   
CONECT      C18    3 C12  O20  N19 
CONECT      N19    3 C18  C25 HN19 
CONECT      O20    1 C18 
CONECT      S      4 N17  C21  O23  O22 
CONECT      C21    4 S   1H21 2H21 3H21 
CONECT      O22    1 S   
CONECT      O23    1 S   
CONECT      C24    4 N17 1H24 2H24 3H24 
CONECT      C25    4 N19  C32  C26  H25 
CONECT      C26    3 C25  C31  C27 
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 1H32 2H32 3H32 
CONECT      F      1 C28 
CONECT      C33    4 O    C14 1H33 2H33 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
END
HET    712             70
HETNAM     712 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-
HETNAM   2 712 [METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-
HETNAM   3 712 PHENYLALANINATE
FORMUL      712    C28 H32 N3 O5 F1 S1

RESIDUE   715     43
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   F10 
CONECT      C3     3 C2   C11  C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   F9   C6  
CONECT      C6     3 C1   C5   F46 
CONECT      F9     1 C5  
CONECT      F10    1 C2  
CONECT      C11    4 C3   C12 1H11 2H11 
CONECT      C12    4 C11  N20  C15  H12 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C15  O22  N19 
CONECT      N19    3 C16  C25  C29 
CONECT      N20    3 C12 1H20 2H20 
CONECT      O22    1 C16 
CONECT      C25    4 N19  C26 1H25 2H25 
CONECT      C26    4 C25  N27 1H26 2H26 
CONECT      N27    3 C26  C28  C39 
CONECT      C28    3 N27  C29  N41 
CONECT      C29    4 N19  C28 1H29 2H29 
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     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H4     1 C4  
CONECT      H1     1 C1  
END
HET    715             43
HETNAM     715 (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]
HETNAM   2 715 TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-
HETNAM   3 715 TRIFLUOROPHENYL)BUTAN-2-AMINE
FORMUL      715    C16 H15 N5 O1 F6

RESIDUE   716     61
CONECT      CX     3 CY   OX   CZ  
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  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C5   C7   HN6 
CONECT      C7     3 N6   N8   N9  
CONECT      N8     3 C7  1HN8 2HN8 
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  C18  C16  H15 
CONECT      C16    3 N2   C15  O17 
CONECT      O17    1 C16 
CONECT      C18    4 C15  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C21    3 N14  O23  C22 
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 CL31  C30 
CONECT      C30    3 C25  C29  H30 
CONECT     CL31    1 C29 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H15    1 C15 
CONECT      H14    1 N14 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT      HN2    1 N2  
CONECT      HY     1 CY  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN6    1 N6  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT      HN9    1 N9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
END
HET    716             61
HETNAM     716 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-
HETNAM   2 716 GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-
HETNAM   3 716 BUTYRAMIDE
FORMUL      716    C22 H27 N6 O4 CL1 S1

RESIDUE   730     74
CONECT      S1     4 N12  C2   O38  O39 
CONECT      O39    1 S1  
CONECT      O38    1 S1  
CONECT      N12    3 S1   C13 HN12 
CONECT      C13    4 N12  C14  C24  H13 
CONECT      C24    3 C13  N26  O25 
CONECT      N26    3 C24  C27  C31 
CONECT      C31    4 N26  C30 1H31 2H31 
CONECT      C30    4 C31  C29 1H30 2H30 
CONECT      C29    4 C30  C28  C32  H29 
CONECT      C32    4 C29  C33 1H32 2H32 
CONECT      C33    4 C32  N34 1H33 2H33 
CONECT      N34    3 C33  C35 HN34 
CONECT      C35    3 N34  N36  N37 
CONECT      N37    2 C35 HN37 
CONECT      N36    3 C35 1H36 2H36 
CONECT      C28    4 C29  C27 1H28 2H28 
CONECT      C27    4 N26  C28 1H27 2H27 
CONECT      O25    1 C24 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  C20 
CONECT      C20    3 C15  C19  H20 
CONECT      C19    3 C20  C18  C21 
CONECT      C21    3 C19  N22  N23 
CONECT      N23    2 C21 HN23 
CONECT      N22    3 C21 1H22 2H22 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    3 C15  C17  H16 
CONECT      C2     3 S1   C3   C7  
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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     HN34    1 N34 
CONECT     HN37    1 N37 
CONECT     1H36    1 N36 
CONECT     2H36    1 N36 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H20    1 C20 
CONECT     HN23    1 N23 
CONECT     1H22    1 N22 
CONECT     2H22    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-
HETNAM   2 730 (NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE
FORMUL      730    C28 H35 N7 O3 S1

RESIDUE   735     53
CONECT      C1     4 H36  C2   H34  H35 
CONECT      C2     3 C1   C6   N3  
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  H43  H42 
CONECT      C11    3 C10  C23  C12 
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  C19  C17  C18 
CONECT      C17    4 C16  H50  H48  H49 
CONECT      C18    4 C16  H51  H53  H52 
CONECT      C19    3 C16  O21  O20 
CONECT      O20    1 C19 
CONECT      O21    1 C19 
CONECT      C22    3 C14  H45  C23 
CONECT      C23    3 C11  C22  H44 
CONECT      C24    3 C4   C25  C29 
CONECT      C25    3 C24  H40  C26 
CONECT      C26    3 C25  H39  C27 
CONECT      C27    3 C26  C28  C30 
CONECT      C28    3 C27  C29  H38 
CONECT      C29    3 C24  C28  H37 
CONECT      C30    4 C27  F32  F31  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 
END
HET    735             53
HETNAM     735 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)
HETNAM   2 735 PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}
HETNAM   3 735 PHENOXY)PROPANOIC ACID
FORMUL      735    C23 H20 N2 O4 F3 S1

RESIDUE   736     61
CONECT      C1     3 N2   H1   C6  
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   C4   C9  
CONECT      C4     3 C3   C13  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C9     4 C3   H9   C10  C24 
CONECT      C10    3 C9   C11  C18 
CONECT      C11    3 C10  C12  C21 
CONECT      C12    3 C11  N1   C13 
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   H24  C29  C25 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  N27 1H26 2H26 
CONECT      N27    3 C26  C28  S1  
CONECT      C28    4 N27  C29 1H28 2H28 
CONECT      C29    4 C24  C28 1H29 2H29 
CONECT     CL40    1 C20 
CONECT      S1     4 N27  O1   O2   C15 
CONECT      N1     3 C12  C2   C7  
CONECT      C2     4 N1   C8  1H2  2H2  
CONECT      C7     4 N1  1H7  2H7   C14 
CONECT      C8     4 C2   N3  1H8  2H8  
CONECT      C14    4 C7   N3  1H14 2H14 
CONECT      N3     3 C8   C14  HN3 
CONECT      O1     1 S1  
CONECT      C15    4 S1  1H15 2H15 3H15 
CONECT      O2     1 S1  
CONECT      HN3    1 N3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H13    1 C13 
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT      H21    1 C21 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H24    1 C24 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    736             61
HETNAM     736 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-
HETNAM   2 736 6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]
HETNAM   3 736 PYRIDINE
FORMUL      736    C24 H29 N4 O2 CL1 S1

RESIDUE   737     78
CONECT      CX     3 CY   OX   CZ  
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 1H06 2H06 
CONECT      C07    4 C06  C08 1H07 2H07 
CONECT      C08    4 C07  N09 1H08 2H08 
CONECT      N09    3 C08  C10  H09 
CONECT      C10    3 N09  N11  N12 
CONECT      N11    3 C10 1H11 2H11 
CONECT      N12    2 C10  H12 
CONECT      C13    3 N05  C15  O14 
CONECT      O14    1 C13 
CONECT      C15    4 C13  N16 1H15 2H15 
CONECT      N16    3 C15  C21  C17 
CONECT      C17    3 N16  C23  N18 
CONECT      N18    2 C17  C19 
CONECT      C19    3 N18  C20  H19 
CONECT      C20    3 C19  N22  C21 
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  C29  C28 
CONECT      C28    3 C23  C27  H28 
CONECT      C29    4 C27 1H29 2H29 3H29 
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 1H35 2H35 
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     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H28    1 C28 
CONECT      H19    1 C19 
CONECT      H22    1 N22 
CONECT     1H35    1 C35 
CONECT     2H35    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 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H05    1 N05 
CONECT      HY     1 CY  
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT      H09    1 N09 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT      H12    1 N12 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
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-
HETNAM   3 737 PYRIMIDIN-1-YL}-ACETAMIDE
FORMUL      737    C32 H33 N9 O3 S1

RESIDUE   738     34
CONECT      F19    1 C16 
CONECT      C16    3 F19  C14  C18 
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  S7   C2  
CONECT      C2     3 C5   C1   C6  
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 1H8  2H8  
CONECT      C12    4 C8   C9  1H12 2H12 
CONECT      C9     4 C12  C4  1H9  2H9  
CONECT      C4     4 C9   C1  1H4  2H4  
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     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    738             34
HETNAM     738 N-(3-CYANO-4,5,6,7-TETRAHYDRO-1-BENZOTHIEN-2-YL)-2-
HETNAM   2 738 FLUOROBENZAMIDE
FORMUL      738    C16 H13 N2 O1 F1 S1

RESIDUE   739     73
CONECT      CBC    4 SCC  CAC 1HBC 2HBC 
CONECT      SCC    2 CBC  HCC 
CONECT      CC     4 CAC  NI  1HCC 2HCC 
CONECT      NC     3 CAC 1HNC 2HNC 
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 1HCI 2HCI 3HCI 
CONECT      CDI    4 CBI  CEI 1HDI 2HDI 
CONECT      CEI    4 CDI 1HEI 2HEI 3HEI 
CONECT      CI     4 CAI  O'F 1HI  2HI  
CONECT      O'F    2 CI   CAF 
CONECT      CAF    4 O'F  CBF  CF   HAF 
CONECT      CBF    4 CAF  CCF 1HBF 2HBF 
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 1HBM 2HBM 
CONECT      CCM    4 CBM  SDM 1HCM 2HCM 
CONECT      SDM    4 CCM  ODM  OEM  CEM 
CONECT      ODM    1 SDM 
CONECT      OEM    1 SDM 
CONECT      CEM    4 SDM 1HEM 2HEM 3HEM 
CONECT      CM     3 CAM  O    OXT 
CONECT      O      2 CM   HO  
CONECT      OXT    1 CM  
CONECT      HCC    1 SCC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT      HAC    1 CAC 
CONECT     1HNC    1 NC  
CONECT     2HNC    1 NC  
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT      HNI    1 NI  
CONECT      HAI    1 CAI 
CONECT      HBI    1 CBI 
CONECT     1HCI    1 CCI 
CONECT     2HCI    1 CCI 
CONECT     3HCI    1 CCI 
CONECT     1HDI    1 CDI 
CONECT     2HDI    1 CDI 
CONECT     1HEI    1 CEI 
CONECT     2HEI    1 CEI 
CONECT     3HEI    1 CEI 
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT      HAF    1 CAF 
CONECT      HNM    1 NM  
CONECT      HAM    1 CAM 
xxCONECT      HO     1 O   
CONECT     1HBM    1 CBM 
CONECT     2HBM    1 CBM 
CONECT     1HCM    1 CCM 
CONECT     2HCM    1 CCM 
CONECT     1HEM    1 CEM 
CONECT     2HEM    1 CEM 
CONECT     3HEM    1 CEM 
CONECT     1HBF    1 CBF 
CONECT     2HBF    1 CBF 
CONECT      HDF    1 CDF 
CONECT      HEF    1 CEF 
CONECT      HFF    1 CFF 
CONECT      HGF    1 CGF 
CONECT      HHF    1 CHF 
END
HET    739             73
HETSYN     739 L-739,750
HETNAM     739 2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-
HETNAM   2 739 METHYL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE
FORMUL      739    C23 H39 N3 O6 S2

RESIDUE   73Q     28
CONECT      C1     4 C2  3H1  2H1  1H1  
CONECT      C2     3 C1   N1   C12 
CONECT      N1     2 C2   N2  
CONECT      N2     3 N1   C3   C4  
CONECT      C3     4 N2  3H3  2H3  1H3  
CONECT      C4     3 N2   C12  N3  
CONECT      N3     3 C4   O1   C5  
CONECT      O1     2 N3   HO1 
CONECT      C5     3 N3   C10  C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9  CL   
CONECT     CL      1 C8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C5   C9   C11 
CONECT      C11    3 C10  C12  O2  
CONECT      O2     1 C11 
CONECT      C12    3 C2   C4   C11 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
END
HET    73Q             28
HETNAM     73Q 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-
HETNAM   2 73Q PYRAZOLO[3,4-B]QUINOLIN-4-ONE
FORMUL      73Q    C12 H10 N3 O2 CL1

RESIDUE   73V     69
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  N3  1H17 2H17 
CONECT      N3     3 C17  C16  HN3 
CONECT      C10    3 C9   C11  C15 
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  1H9  2H9  
CONECT      O1     2 C3   C2  
CONECT      C3     4 O1   C2   C4   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   C20  C6   H5  
CONECT      C6     3 C5   O5   N2  
CONECT      O5     1 C6  
CONECT      C20    4 C5   C21  C22  H20 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      N2     3 C6   C24  C7  
CONECT      C7     4 N2   C26  C8   H7  
CONECT      C8     3 C7   O6   O7  
CONECT      O7     2 C9   C8  
CONECT      O6     1 C8  
CONECT      C26    4 C7   C25 1H26 2H26 
CONECT      C25    4 C26  C24 1H25 2H25 
CONECT      C24    4 N2   C25 1H24 2H24 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HN3    1 N3  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
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-
HETNAM   2 73V YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      73V    C25 H35 N3 O6

RESIDUE   744     46
CONECT      C1     4 C6   H8   H1   C2  
CONECT      C2     4 C1   C3   H2   H10 
CONECT      C3     4 C2   N11  H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4   H4   H5   C6  
CONECT      C6     4 C1   C5   H7   H6  
CONECT      C7     3 N11  O15  C8  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C12  H9   C10 
CONECT      C10    4 C9  1H10 2H10  N11 
CONECT      N11    3 C3   C7   C10 
CONECT      C12    3 C9   N13  O14 
CONECT      N13    3 C12 HN13  C15 
CONECT      O14    1 C12 
CONECT      O15    1 C7  
CONECT      C15    3 N13  C20  C16 
CONECT      C20    3 C15  C19  C23 
CONECT      C23    4 C20 1H23 2H23 3H23 
CONECT      C19    3 C20  H19  C18 
CONECT      C18    3 C19  H18  C17 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    744             46
HETNAM     744 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-
HETNAM   2 744 OXOPYRROLIDINE-3-CARBOXAMIDE
FORMUL      744    C18 H23 N2 O2 CL1

RESIDUE   745     40
CONECT      C1     3 C2   C6   C23 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C10  C4  
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  C17  C13 
CONECT      C13    3 C4   C12  H13 
CONECT      C17    3 C12  N18  N19 
CONECT      N18    2 C17  H18 
CONECT      N19    3 C17 1H19 2H19 
CONECT      C23    4 C1   H23  C7   C24 
CONECT      C24    4 C23  C7   H24  C25 
CONECT      C25    3 C24  C30  C26 
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 1H7  2H7  
CONECT      H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
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    745             40
HETNAM     745 TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-
HETNAM   2 745 CARBOXAMIDINE
FORMUL      745    C20 H18 N2

RESIDUE   74M     59
CONECT      C2     4 C10  H2   O1   C3  
CONECT      O1     2 C2   C3  
CONECT      C3     4 C2   O1   H3   C4  
CONECT      C4     3 C3   O4   N1  
CONECT      O4     1 C4  
CONECT      N1     3 C4   HN1  C5  
CONECT      C5     4 N1   H5   C6   C14 
CONECT      C6     3 C5   O5   N2  
CONECT      O5     1 C6  
CONECT      C14    4 C5   H14  C15  C16 
CONECT      C16    4 C14 1H16 2H16  C17 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      N2     3 C6   C18  C7  
CONECT      C7     4 N2   C20  H7   C8  
CONECT      C8     3 C7   O6   O7  
CONECT      O6     1 C8  
CONECT      C20    4 C7   C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    4 N2   C19 1H18 2H18 
CONECT      O7     2 C8   C9  
CONECT      C9     4 O7  1H9  2H9  3H9  
CONECT      N3     3 HN3  C10  C11 
CONECT      C11    4 N3  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C10    3 C2   N3   O2  
CONECT      O2     1 C10 
CONECT      HN3    1 N3  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
END
HET    74M             59
HETSYN     74M CA074ME, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-
HETSYN   2 74M CARBONYL)-L-ISOLEUCYL-L-PROLINE METHYL ESTER
HETNAM     74M METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-
HETNAM   2 74M YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      74M    C19 H31 N3 O6

RESIDUE   750     99
CONECT      C1     4 O2   C6  1HC1 2HC1 
CONECT      O2     2 C1   C3  
CONECT      C3     4 O2   C4  1HC3 2HC3 
CONECT      C4     4 C3   N5  1HC4 2HC4 
CONECT      N5     3 C4   C6   C7  
CONECT      C6     4 C1   N5  1HC6 2HC6 
CONECT      C7     4 N5   C8  1HC7 2HC7 
CONECT      C8     4 C7   O9  1HC8 2HC8 
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 1H23 2H23 
CONECT      C24    4 C23  C25  C26  H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24 1H26 2H26 3H26 
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 1H33 2H33 
CONECT      N34    3 C33  C35  C38 
CONECT      C35    4 N34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C30  C36 1H37 2H37 
CONECT      C38    3 N34  O39  C40 
CONECT      O39    1 C38 
CONECT      C40    4 C38  C41 1H40 2H40 
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     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H21    1 N21 
CONECT      H30    1 C30 
CONECT      H46    1 C46 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
CONECT      H50    1 C50 
CONECT      H51    1 C51 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H29    1 N29 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
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)
HETNAM   3 750 ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE
FORMUL      750    C40 H47 N5 O7

RESIDUE   75V     48
CONECT      C9     3 C2   O2   O3  
CONECT      O2     1 C9  
CONECT      O3     2 C9   C10 
CONECT      C10    4 O3  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C4     3 N1   O4   C3  
CONECT      C3     4 C4   H3   O1   C2  
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   H5   C12 
CONECT      C6     3 C5   N2   O5  
CONECT      O5     1 C6  
CONECT      C12    4 C5   H12  C13  C14 
CONECT      C14    4 C12 1H14 2H14  C15 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      N2     3 C6   C7   HN2 
CONECT      C7     4 N2   C8   H7   C16 
CONECT      C8     3 C7   O6   O7  
CONECT      O6     2 C8   HO6 
CONECT      C16    4 C7  1H16 2H16 3H16 
CONECT      O7     1 C8  
xxCONECT      HO6    1 O6  
CONECT      H7     1 C7  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    75V             48
HETSYN     75V CA075, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-
HETSYN   2 75V L-ISOLEUCYL-L-ALANINE
HETNAM     75V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-
HETNAM   2 75V ISOLEUCYL-L-ALANINE
FORMUL      75V    C15 H24 N2 O7

RESIDUE   760     42
CONECT      C1     4 C2   C11 2H1  1H1  
CONECT      C2     4 C1   C3  2H2  1H2  
CONECT      C3     4 C2   C4  2H3  1H3  
CONECT      C4     4 C3   C12 2H4  1H4  
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 1H17 2H17 
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     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H15    1 N15 
CONECT     1H17    1 C17 
CONECT     2H17    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  1H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4   C11 
CONECT      C4     3 C3   C5   C14 
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      C11    3 C3   C12 1H11 
CONECT      C12    3 C11  C13  N20 
CONECT      C13    3 C12  C14  C17 
CONECT      C14    3 C4   C13 1H14 
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     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H11    1 C11 
CONECT     1H14    1 C14 
CONECT      H20    1 N20 
xxCONECT      H25    1 O25 
xxCONECT      H19    1 O19 
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   C3  CL2  
CONECT     CL2     1 C2  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  C6' C1'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    3 C5' C2'' C6'' 
CONECT     C2''    3C1'' C3'' H2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' C6'' H5'' 
CONECT     C6''    3C1'' C5'' H6'' 
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     H2''    1C2'' 
CONECT     H3''    1C3'' 
CONECT     H4''    1C4'' 
CONECT     H5''    1C5'' 
CONECT     H6''    1C6'' 
END
HET    762             41
HETSYN     762 CRA_10762
HETNAM     762 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-
HETNAM   2 762 YL}-1,1'-BIPHENYL-2-OLATE
FORMUL      762    C20 H15 N4 O1 CL1

RESIDUE   76V     57
CONECT      C10    4 O3  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C9     3 C2   O2   O3  
CONECT      O2     1 C9  
CONECT      O3     2 C10  C9  
CONECT      C3     4 C4   H3   O1   C2  
CONECT      C2     4 C9   C3   O1   H2  
CONECT      O1     2 C3   C2  
CONECT      C4     3 C3   N1   O4  
CONECT      O4     1 C4  
CONECT      N1     3 C4   C5   HN1 
CONECT      C5     4 N1   C6   H5   C12 
CONECT      C6     3 C5   N2   O5  
CONECT      O5     1 C6  
CONECT      C12    4 C5   H12  C13  C14 
CONECT      C14    4 C12 1H14 2H14  C15 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      N2     3 C6   C7   HN2 
CONECT      C7     4 N2   C8   H7   C16 
CONECT      C8     3 C7   O7   O6  
CONECT      O7     2 C8   HO7 
CONECT      C16    4 C7   H16  C17  C18 
CONECT      C18    4 C16 1H18 2H18  C19 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      O6     1 C8  
xxCONECT      HO7    1 O7  
CONECT      H7     1 C7  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    76V             57
HETSYN     76V CA076, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-
HETSYN   2 76V L-ISOLEUCYL-L-ISOLEUCINE
HETNAM     76V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-
HETNAM   2 76V ISOLEUCYL-L-ISOLEUCINE
FORMUL      76V    C18 H30 N2 O7

RESIDUE   771     58
CONECT      C1     3 N1   N2   C2  
CONECT      N1     2 C1   H1N 
CONECT      N2     3 C1  1H2N 2H2N 
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  1H8C 2H8C 
CONECT      C15    4 C16  O3  1H15 2H15 
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  1H22 2H22 3H22 
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  1H23 2H23 3H23 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C2   C6   H7  
CONECT      H1N    1 N1  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT      H4     1 C4  
CONECT      HA     1 N3  
CONECT      H6     1 C6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      HB     1 N4  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    771             58
HETNAM     771 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-
HETNAM   2 771 BENZYLAMINO)-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   N10  C5  
CONECT      C5     3 C4   O11  C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C3   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C15  N10 
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      H6     1 C6  
CONECT      H2     1 C2  
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 HO3  C9  
CONECT      C9     4 O3   H9   C8   C10 
CONECT      C8     4 C9   H8   O1   O2  
CONECT      O1     2 C8   C12 
CONECT      C12    4 O1   H12  C13  C11 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C11    4 C12 1H11 2H11  C10 
CONECT      C10    4 C9   C11  H10  N1  
CONECT      N1     3 C10  C14  C15 
CONECT      C14    4 N1  1H14 2H14 3H14 
CONECT      C15    4 N1  1H15 2H15 3H15 
CONECT      O2     2 C8   C7  
CONECT      C7     4 O2   H7   C5   C16 
CONECT      C5     4 C7   H5   C4   C6  
CONECT      C4     3 C5   O10  C2  
CONECT      O10    1 C4  
CONECT      C2     4 C4   H2   C1   C3  
CONECT      C1     3 C2   O5   O4  
CONECT      O5     1 C1  
CONECT      O4     2 C1   C25 
CONECT      C25    4 O4   H25  C42  C26 
CONECT      C42    4 C25 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43 3H43 
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  HN2  C23 
CONECT      C23    4 C26  N2   H23  C22 
CONECT      C22    4 C23  H22  C21  C41 
CONECT      C21    3 C22  O9   C19 
CONECT      O9     1 C21 
CONECT      C19    4 C21  H19  C20  C18 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C18    4 C19 1H18 2H18  C16 
CONECT      C16    4 C7   C18  O8   C17 
CONECT      O8     2 C16  C28 
CONECT      C28    4 O8  1H28 2H28  C29 
CONECT      C29    3 C28  H29  C30 
CONECT      C30    3 C29  H30  C31 
CONECT      C31    3 C30  C32  C40 
CONECT      C32    3 C31  H32  C33 
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  H37  C36 
CONECT      C36    3 C37  H36  C35 
CONECT      C35    3 C36  H35  C34 
CONECT      C34    3 C33  C35  H34 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C41    4 C22 1H41 2H41 3H41 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      HO3    1 O3  
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H25    1 C25 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      HN2    1 N2  
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H28    1 C28 
CONECT     2H28    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     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    773            114
HETSYN     773 ABT-773
HETNAM     773 CETHROMYCIN
FORMUL      773    C42 H59 N3 O10

RESIDUE   778     49
CONECT      N1     3 C3   C4   C2  
CONECT      C2     4 N1   C5  1H2  2H2  
CONECT      C3     4 N1   C7  1H3  2H3  
CONECT      C4     4 N1  1H4  2H4   C8  
CONECT      C5     4 C2   N9  1H5  2H5  
CONECT      C7     3 C3   C12  N11 
CONECT      C8     3 C4   O13  N9  
CONECT      N9     3 C5   C8   C14 
CONECT      N11    3 C7   C17  C16 
CONECT      C12    3 C7   N18  H12 
CONECT      O13    1 C8  
CONECT      C14    3 N9   C21  C20 
CONECT      C16    4 N11 1H16 2H16  C25 
CONECT      C17    3 N11  H17  N18 
CONECT      N18    2 C12  C17 
CONECT      C20    3 C14  C26  H20 
CONECT      C21    3 C14  H21  C27 
CONECT      C25    3 C16  C29  C28 
CONECT      C26    3 C20  C30 CL31 
CONECT      C27    3 C21  H27  C30 
CONECT      C28    3 C25  C32  H28 
CONECT      C29    3 C25  H29  C33 
CONECT      C30    3 C26  C27  H30 
CONECT     CL31    1 C26 
CONECT      C32    3 C28  C34  H32 
CONECT      C33    3 C29  H33  C34 
CONECT      C34    3 C32  C33  C35 
CONECT      C35    2 C34  N36 
CONECT      N36    1 C35 
CONECT      H17    1 C17 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H29    1 C29 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H28    1 C28 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H21    1 C21 
CONECT      H27    1 C27 
CONECT      H30    1 C30 
CONECT      H20    1 C20 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
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 N5 O1 CL1

RESIDUE   77B     73
CONECT      C14    3 C15  H14  C13 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C13  H12  C11 
CONECT      C11    3 C12  C10  H11 
CONECT      C10    3 C11  C9   C15 
CONECT      C15    3 C14  C10  H15 
CONECT      C20    3 C21  H20  C19 
CONECT      C19    3 C20  C18  H19 
CONECT      C18    3 C19  C17  C23 
CONECT      C17    4 C18  N3  1H17 2H17 
CONECT      N3     3 C17  HN3  C16 
CONECT      C16    3 N3   O2   C2  
CONECT      C2     4 C16  H2   O1   C3  
CONECT      O1     2 C2   C3  
CONECT      C3     4 C2   O1   H3   C4  
CONECT      C4     3 C3   O4   N1  
CONECT      O4     1 C4  
CONECT      O2     1 C16 
CONECT      C23    3 C18  H23  C22 
CONECT      C22    3 C23  H22  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      N1     3 C4   HN1  C5  
CONECT      C5     4 N1   H5   C6   C24 
CONECT      C6     3 C5   O5   N2  
CONECT      O5     1 C6  
CONECT      C24    4 C5   H24  C25  C26 
CONECT      C26    4 C24 1H26 2H26  C27 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      N2     3 C6   C28  C7  
CONECT      C7     4 N2   C30  H7   C8  
CONECT      C8     3 C7   O6   O7  
CONECT      O7     2 C8   C9  
CONECT      C9     4 C10  O7  1H9  2H9  
CONECT      O6     1 C8  
CONECT      C30    4 C7   C29 1H30 2H30 
CONECT      C29    4 C30  C28 1H29 2H29 
CONECT      C28    4 N2   C29 1H28 2H28 
CONECT      HN3    1 N3  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
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-
HETNAM   2 77B YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      77B    C29 H35 N3 O6

RESIDUE   780     41
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  C6' C1'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    3 C5' C2'' C6'' 
CONECT     C2''    3C1'' C3'' H2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' C6'' H5'' 
CONECT     C6''    3C1'' C5'' 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     HH22    1 N2  
CONECT      HN3    1 N3  
CONECT     HC2'    1 C2' 
CONECT     HC3'    1 C3' 
CONECT     HC4'    1 C4' 
CONECT     H2''    1C2'' 
CONECT     H3''    1C3'' 
CONECT     H4''    1C4'' 
CONECT     H5''    1C5'' 
CONECT     H6''    1C6'' 
END
HET    780             41
HETSYN     780 CRA_7806
HETNAM     780 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-
HETNAM   2 780 BIPHENYL-2-OLATE
FORMUL      780    C20 H16 N4 O1

RESIDUE   783     46
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      CN4    3 C5  HCN4  C8  
CONECT      C8     3 N3   CN4  C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2'  O3'  C4' 
CONECT      O3'    2 C3' CM3' 
CONECT     CM3'    4 O3' H31' H32' H33' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  C6' C1'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    3 C5' C2'' C6'' 
CONECT     C2''    3C1'' C3'' H2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' C6'' H5'' 
CONECT     C6''    3C1'' C5'' 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     HH22    1 N2  
CONECT      HN3    1 N3  
CONECT     HCN4    1 CN4 
CONECT     HC2'    1 C2' 
CONECT     H31'    1CM3' 
CONECT     H32'    1CM3' 
CONECT     H33'    1CM3' 
CONECT     HC4'    1 C4' 
CONECT     H2''    1C2'' 
CONECT     H3''    1C3'' 
CONECT     H4''    1C4'' 
CONECT     H5''    1C5'' 
CONECT     H6''    1C6'' 
END
HET    783             46
HETSYN     783 CRA_14783
HETNAM     783 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,
HETNAM   2 783 1'-BIPHENYL-2-OLATE
FORMUL      783    C22 H19 N3 O2

RESIDUE   784     60
CONECT      O18    1 C11 
CONECT      C11    3 O18  N12  C5  
CONECT      N12    3 C11  C19  C6  
CONECT      C19    4 N12  C21 1H19 2H19 
CONECT      C21    4 C19  C23 1H21 2H21 
CONECT      C23    4 C21  N29 1H23 2H23 
CONECT      N29    4 C23  C32  C31  C30 
CONECT      C32    4 N29 1H32 2H32 3H32 
CONECT      C31    4 N29 1H31 2H31 3H31 
CONECT      C30    4 N29 1H30 2H30 3H30 
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 1H14 2H14 
CONECT      C15    4 C14  C8  1H15 2H15 
CONECT      C8     4 C15  N3  1H8C 2H8C 
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    1 C22 
CONECT      N24    3 C22 1H24 2H24 
CONECT      C16    3 C20  C9   H16 
CONECT      C9     3 C4   C16  H9  
CONECT      H5     1 C5  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT      H1     1 C1  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
END
HET    784             60
HETNAM     784 [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-
HETNAM   2 784 (TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A]
HETNAM   3 784 PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM
FORMUL      784    C22 H31 N5 O2

RESIDUE   785     35
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2'  O3'  C4' 
CONECT      O3'    2 C3' CF3' 
CONECT     CF3'    4 O3' F31' F32' F33' 
CONECT     F31'    1CF3' 
CONECT     F32'    1CF3' 
CONECT     F33'    1CF3' 
CONECT      C4'    3 C3' HC4'  C5' 
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-
HETNAM   2 785 (TRIFLUOROMETHOXY)BENZENOLATE
FORMUL      785    C15 H11 N4 O2 F3

RESIDUE   787     24
CONECT      C1     3 C2   H1   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   P8   P9  
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      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
xxCONECT      H11    1 O11 
xxCONECT      H12    1 O12 
xxCONECT      H14    1 O14 
xxCONECT      H16    1 O16 
END
HET    787             24
HETSYN     787 RU78783
HETNAM     787 (PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID
FORMUL      787    C7 H9 O6 P2

RESIDUE   789     28
CONECT      C1     3 C2   O26  C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C10 
CONECT      C4     3 C3   C12  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C3   C11  O25 
CONECT      C11    3 C10  C13  C12 
CONECT      C12    3 C4   C11 BR29 
CONECT      C13    3 C11  C19  C15 
CONECT      C15    3 C13  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  O24  C18 
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      H24    1 O24 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H2     1 C2  
CONECT      H26    1 O26 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
END
HET    789             28
HETNAM     789 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE
FORMUL      789    C15 H9 O3 BR1

RESIDUE   78A     60
CONECT      N3     3 C9   HN3  C10 
CONECT      C10    4 N3  1H10 2H10  C11 
CONECT      C11    3 C10  C12  C16 
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   H2   C9  
CONECT      O1     2 C2   C3  
CONECT      C3     4 C2   O1   C4   H3  
CONECT      C4     3 C3   N1   O4  
CONECT      O4     1 C4  
CONECT      N1     3 C4   C5   HN1 
CONECT      C5     4 N1   C6   H5   C17 
CONECT      C6     3 C5   N2   O5  
CONECT      O5     1 C6  
CONECT      C17    4 C5   H17  C18  C19 
CONECT      C19    4 C17 1H19 2H19  C20 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      N2     3 C6   C7   C21 
CONECT      C7     4 N2   C8   H7   C23 
CONECT      C8     3 C7   O6   O7  
CONECT      O6     2 C8   HO6 
CONECT      C23    4 C7   C22 1H23 2H23 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 N2   C22 1H21 2H21 
CONECT      O7     1 C8  
CONECT      C9     3 N3   C2   O2  
CONECT      O2     1 C9  
xxCONECT      HO6    1 O6  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HN3    1 N3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
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}
HETNAM   2 78A CARBONYL)-L-ISOLEUCYL-L-PROLINE
FORMUL      78A    C22 H29 N3 O6

RESIDUE   790     27
CONECT      C1     4 C6   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C13  C4  
CONECT      C4     3 C3   C16  N5  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     4 C1   N5  1H6  2H6  
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  O21  O20 
CONECT      O19    2 P18  H19 
CONECT      O20    1 P18 
CONECT      O21    2 P18  H21 
CONECT     1H6     1 C6  
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT      H13    1 C13 
CONECT     2H2     1 C2  
CONECT     2H1     1 C1  
CONECT     2H6     1 C6  
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      HN5    1 N5  
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     20
CONECT      C1     3 H1   C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C12  C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C12    3 C4   C14  C13 
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      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
xxCONECT      H16    1 O16 
xxCONECT      H18    1 O18 
END
HET    791             20
HETSYN     791 RU78191
HETNAM     791 2-PHENYLMALONIC ACID
FORMUL      791    C9 H7 O4

RESIDUE   794     38
CONECT      O35    2 H35  C30 
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  H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  H24  C25 
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  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  H14  C2  
CONECT      C2     3 C14  C1   C3  
CONECT      C1     3 C11  C2   C6  
CONECT      C6     3 C1   H6   C5  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   H4   C3  
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 
xxCONECT      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
HETSYN   2 794 ACID
HETNAM     794 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID
FORMUL      794    C19 H13 N1 O5

RESIDUE   796     47
CONECT      O23    1 C22 
CONECT      C22    3 O23  N24  C18 
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  N4   C2  
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  1H10 2H10 3H10 
CONECT      N6     2 C5   C1  
CONECT      C1     3 C2   N6   H1  
CONECT      N24    3 C22  C25 HN24 
CONECT      C25    4 N24  C28  C27  H25 
CONECT      C27    4 C25  N43 1H27 2H27 
CONECT      N43    3 C27 1H43 2H43 
CONECT      C28    4 C25  C30 1H28 2H28 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H1     1 C1  
CONECT     HN24    1 N24 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H43    1 N43 
CONECT     2H43    1 N43 
CONECT     1H28    1 C28 
CONECT     2H28    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-
HETNAM   2 796 (METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
FORMUL      796    C19 H19 N5 O1 CL2 S1

RESIDUE   797     32
CONECT      C1     3 C18  C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C10  C4  
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   N22  C19 
CONECT      C19    3 C18  C23  C20 
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  O30  C26 
CONECT      C26    3 C20  C25  H26 
CONECT      O30    2 C25  H30 
CONECT      H30    1 O30 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H13    1 C13 
CONECT      H17    1 O17 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H2     1 C2  
CONECT      H26    1 C26 
END
HET    797             32
HETNAM     797 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
FORMUL      797    C17 H11 N1 O3

RESIDUE   7A8     27
CONECT      C5     4 C6   C10 1H5  2H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   C13 
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C5   C9   N12  H10 
CONECT      N12    3 C10  C14  C15 
CONECT      C13    4 C7  1H13 2H13 3H13 
CONECT      C14    4 N12 1H14 2H14 3H14 
CONECT      C15    4 N12 1H15 2H15 3H15 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    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   7AD     46
CONECT      C1     3 C2   H1   C11 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C10  C12 
CONECT      C5     3 C6   H5   C14 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C13  H8  
CONECT      C9     3 N1   C13  C11 
CONECT      N10    2 C14  C12 
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  1HN1 2HN1 
CONECT      C10    3 C4   O1   N2  
CONECT      O1     1 C10 
CONECT      N2     3 C10  HN2  C15 
CONECT      C15    4 N2  1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  N3  
CONECT      N3     3 C17  C18  C19 
CONECT      C18    4 N3  1H18 2H18 3H18 
CONECT      C19    4 N3  1H19 2H19 3H19 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      HN2    1 N2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    7AD             46
HETNAM     7AD 9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-
HETNAM   2 7AD CARBOXAMIDE
FORMUL      7AD    C19 H22 N4 O1

RESIDUE   7AP     17
CONECT      N1     2 C8A  C2  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N4   C4A 
CONECT      N4     1 C4  
CONECT      C4A    3 C4   C8A  N5  
CONECT      C8A    3 N1   C4A  N8  
CONECT      N5     2 C4A  C6  
CONECT      C6     3 N5   C1'  C7  
CONECT      C7     2 C6   N8  
CONECT      N8     2 C8A  C7  
CONECT      C1'    3 C6   C2'  O1' 
CONECT      O1'    1 C1' 
CONECT      C2'    3 C1'  C3'  O2' 
CONECT      O2'    1 C2' 
CONECT      C3'    1 C2' 
END
HET    7AP             17
HETSYN     7AP 4-AMINOBIOPTERIN
HETNAM     7AP (1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL
FORMUL      7AP    C9 N6 O2

RESIDUE   7CA     69
CONECT      C1     4 O1  1H1  2H1  3H1  
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   H5   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C4   C6   C8  
CONECT      C8     3 C7   C9   O2  
CONECT      O2     2 C8   C12 
CONECT      C9     3 C8   C10  O5  
CONECT      C10    3 C9   C11  O3  
CONECT      C11    3 C10  C13  C12 
CONECT      C12    3 O2   C11  C16 
CONECT      O3     1 C10 
CONECT      C13    3 C11  O4   C14 
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 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18  H19  C21  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19 1H21 2H21 3H21 
CONECT      O5     2 C9   C22 
CONECT      C22    4 O5   H22  O6   C23 
CONECT      O6     2 C22  C26 
CONECT      C23    4 C22  C24  H23  O7  
CONECT      O7     2 C23  HO7 
CONECT      C24    4 C23  C25  H24  O8  
CONECT      O8     2 C24  HO8 
CONECT      C25    4 C24  C26  H25  O9  
CONECT      O9     2 C25  HO9 
CONECT      C26    4 O6   C25  H26  C27 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      HO4    1 O4  
CONECT      H22    1 C22 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H25    1 C25 
CONECT      HO9    1 O9  
CONECT      H24    1 C24 
CONECT      HO8    1 O8  
CONECT      H23    1 C23 
CONECT      HO7    1 O7  
CONECT     HO10    1 O10 
CONECT      H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    7CA             69
HETSYN     7CA ICARISID II
HETNAM     7CA 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-
HETNAM   2 7CA OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE
FORMUL      7CA    C27 H32 O10

RESIDUE   7DA     37
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   C7  
CONECT      C7     3 C5   C8   H7  
CONECT      C8     3 N9   C7   H8  
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H1     1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    7DA             37
HETNAM     7DA 7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      7DA    C11 H15 N4 O6 P1

RESIDUE   7DE     36
CONECT      O21    1 N19 
CONECT      N19    3 O21  C12  O20 
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  N4   C2  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C13  C2   H1  
CONECT      N4     3 C3   C5   N10 
CONECT      C5     3 N4   C7   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     3 C5   C14  C8  
CONECT      C8     3 C7   N10  C9  
CONECT      N10    2 N4   C8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C14    3 C7   O15  O18 
CONECT      O18    1 C14 
CONECT      O15    2 C14  C16 
CONECT      C16    4 O15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H13    1 C13 
CONECT      H11    1 C11 
END
HET    7DE             36
HETNAM     7DE 3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-
HETNAM   2 7DE CARBOXYLIC ACID ETHYL ESTER
FORMUL      7DE    C14 H15 N3 O4

RESIDUE   7DG     17
CONECT      N9     2 C8   C4  
CONECT      C8     3 N9   C7   H8  
CONECT      C7     4 C8   C5  1H7  2H7  
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    7DG             17
HETNAM     7DG 7-DEAZAGUANINE
FORMUL      7DG    C6 H6 N4 O1

RESIDUE   7GP     36
CONECT      C1     4 N1   O5   C2   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      N1     3 C1   C7   HN1 
CONECT      C7     3 N1   C8   O7  
CONECT      O7     1 C7  
CONECT      C8     3 C7   O9   O8  
CONECT      O8     1 C8  
CONECT      C9     4 C10  O9  1H9  2H9  
CONECT      O9     2 C8   C9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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    7GP             36
HETNAM     7GP ETHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE
FORMUL      7GP    C10 H17 N1 O8

RESIDUE   7GU     38
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   HN1  C6  
CONECT      C6     3 N1   C5   O6  
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 C3* 1H2* 2H2*  C1* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    7GU             38
HETNAM     7GU 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      7GU    C11 H15 N4 O7 P1

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      HN7    1 N7  
CONECT      HO6    1 O6  
END
HET    7HP             14
HETNAM     7HP 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE
FORMUL      7HP    C5 H4 N4 O1

RESIDUE   7I2     22
CONECT      N1     2 N2   C8  
CONECT      N2     3 N1   C3   C13 
CONECT      C3     3 N2   C9  1H3  
CONECT      C4     3 C5   C9  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
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 1H15 2H15 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT      H14    1 N14 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
END
HET    7I2             22
HETNAM     7I2 7-NITROINDAZOLE-2-CARBOXAMIDINE
FORMUL      7I2    C8 H7 N5 O2

RESIDUE   7IG     45
CONECT      C1     3 C4   N1   N3  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   N4   N2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   C4   C5  
CONECT      C4     3 C1   C3   C9  
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      C5     4 C3  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     3 C8   H7   C12 
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  HN5  C19 
CONECT      C13    3 C14  F1   C18 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C19  C16 
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 1H19 2H19 
CONECT      F2     1 C17 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      HN5    1 N5  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H14    1 C14 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    7IG             45
HETNAM     7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-
HETNAM   2 7IG ETHYLPYRIMIDINE-2,4-DIAMINE
FORMUL      7IG    C19 H19 N5 F2

RESIDUE   7IN     60
CONECT      O2     2 HO2  C3  
CONECT      C3     4 O2  1H3  2H3   C4  
CONECT      C4     4 C3   H4   N5   C22 
CONECT      N5     3 C4   HN5  C6  
CONECT      C6     3 N5   O21  C7  
CONECT      C7     4 C6   H7   N8   C19 
CONECT      N8     3 C7   HN8  S9  
CONECT      S9     4 N8   O17  O18  C10 
CONECT      C10    4 S9  1H10 2H10  C11 
CONECT      C11    3 C10  C16  C12 
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  1H19 2H19  O20 
CONECT      O20    2 C19  H20 
CONECT      O21    1 C6  
CONECT      C22    3 C4   O23  N24 
CONECT      O23    1 C22 
CONECT      N24    3 C22  H24  C25 
CONECT      C25    4 N24 1H25 2H25  C26 
CONECT      C26    3 C25  C31  C27 
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 1H34 2H34 
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 O20 
CONECT      H24    1 N24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H33    1 N33 
CONECT     1H34    1 N34 
CONECT     2H34    1 N34 
END
HET    7IN             60
HETNAM     7IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)
HETNAM   2 7IN METHYL]BENZYL}SERINAMIDE
FORMUL      7IN    C21 H27 N5 O6 S1

RESIDUE   7IP     43
CONECT      C1     4 O2  1H1  2H1  3H1  
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   C23  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C23  C14 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  N22  C17 
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 1H21 2H21 
CONECT      N22    2 C16  C20 
CONECT      C23    3 C9   C13  H23 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H21    1 N21 
CONECT     2H21    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   7MG     43
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H8  2H8  
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      CM7    4 N7  1HM7 2HM7 3HM7 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     3HM7    1 CM7 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    7MG             43
HETNAM     7MG 7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE
FORMUL      7MG    C11 H18 N5 O8 P1

RESIDUE   7MP     52
CONECT      OAK    1 CAH 
CONECT      CAH    3 OAK  NAG  NAI 
CONECT      NAG    3 CAH  CAT  C4  
CONECT      CAT    4 NAG 1HAT 2HAT 3HAT 
CONECT      C4     3 NAG  N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   NAS 
CONECT      NAS    3 C2  1HAS 2HAS 
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C5     3 C4   C6   CAJ 
CONECT      CAJ    4 C5   NAI  HAJ  HAK 
CONECT      NAI    3 CAH  CAJ  CAL 
CONECT      CAL    3 NAI  CAM  CAQ 
CONECT      CAQ    3 CAL  CAP  CAR 
CONECT      CAR    4 CAQ 1HAR 2HAR 3HAR 
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  CAY  CBC 
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  FBG  FBF 
CONECT      FBE    1 CBD 
CONECT      FBF    1 CBD 
CONECT      FBG    1 CBD 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     3HAT    1 CAT 
CONECT      HAJ    1 CAJ 
CONECT      HAK    1 CAJ 
CONECT      H6     1 C6  
CONECT     1HAS    1 NAS 
CONECT     2HAS    1 NAS 
CONECT      HAM    1 CAM 
CONECT     HNAU    1 NAU 
CONECT      HAY    1 CAY 
CONECT      HAZ    1 CAZ 
CONECT      HBA    1 CBA 
CONECT      HBC    1 CBC 
CONECT      HAO    1 CAO 
CONECT      HAP    1 CAP 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     3HAR    1 CAR 
END
HET    7MP             52
HETNAM     7MP N-[3-(7-AMINO-1-METHYL-2-OXO-1,4-DIHYDRO-2H-
HETNAM   2 7MP PYRIMIDO[4,5-D]PYRIMIDIN-3-YL)-4-METHYL-PHENYL]-3-
HETNAM   3 7MP TRIFLUOROMETHYL-BENZAMIDE
FORMUL      7MP    C22 H19 N6 O2 F3

RESIDUE   7MQ    112
CONECT      C1     3 O1   C2   C10 
CONECT      O1     1 C1  
CONECT      C2     3 C1   C11  C3  
CONECT      C3M    4 C3  1H3M 2H3M 3H3M 
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 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  C20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  C25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  C30 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  C34  C35 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C35    4 C33  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    3 C37  C39  C40 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C40    4 C38  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    3 C41  C43  H42 
CONECT      C43    3 C42  C44  C45 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      C45    4 C43 1H45 2H45 3H45 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H42    1 C42 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
END
HET    7MQ            112
HETNAM     7MQ MENAQUINONE-7 (ALTERED)
FORMUL      7MQ    C46 H64 O2

RESIDUE   7MR     42
CONECT      CAI    3 CAT  CAH  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  CAW  CAJ 
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  CAN  OAC  OAY 
CONECT      OAY    1 SAM 
CONECT      OAC    1 SAM 
CONECT      CAN    4 SAM  CAO 1HAN 2HAN 
CONECT      CAO    4 CAN  CAP  CAE  NAZ 
CONECT      CAP    4 CAO  FBA  FAF  FAQ 
CONECT      FBA    1 CAP 
CONECT      FAF    1 CAP 
CONECT      FAQ    1 CAP 
CONECT      NAZ    3 CAO 1HAZ 2HAZ 
CONECT      CAE    3 CAO  NAD  OAB 
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     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAZ    1 NAZ 
CONECT     2HAZ    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-
HETNAM   2 7MR PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE
FORMUL      7MR    C16 H15 N2 O5 F3 S1

RESIDUE   7NH     45
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   N3  
CONECT      C5     3 C4   CN4  C6  
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' C1''  C6' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    2 C6'  H6' 
CONECT     C1''    3 C5' C2'' C6'' 
CONECT     C2''    3C1'' C3'' H2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4''  C51 C6'' 
CONECT     C6''    3C1'' C5'' H6'' 
CONECT      C51    4C5''  N52 1H51 2H51 
CONECT      N52    3 C51  C53  H52 
CONECT      C53    3 N52  N54  O53 
CONECT      O53    1 C53 
CONECT      N54    3 C53 1H54 2H54 
CONECT     1H54    1 N54 
CONECT     2H54    1 N54 
CONECT      H52    1 N52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     H4''    1C4'' 
CONECT     H3''    1C3'' 
CONECT     H2''    1C2'' 
CONECT     H6''    1C6'' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H2'    1 C2' 
CONECT      H6'    1 O6' 
CONECT      HN4    1 CN4 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN3    1 N3  
END
HET    7NH             45
HETNAM     7NH [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-
HETNAM   2 7NH BIPHENYL-3-YLMETHYL]-UREA
FORMUL      7NH    C21 H18 N4 O2

RESIDUE   7NI     17
CONECT      N1     3 N2   C8  1H1  
CONECT      N2     2 N1   C3  
CONECT      C3     3 N2   C9  1H3  
CONECT      C4     3 C5   C9  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
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     1H3     1 C3  
CONECT     1H1     1 N1  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
END
HET    7NI             17
HETNAM     7NI 7-NITROINDAZOLE
FORMUL      7NI    C7 H5 N3 O2

RESIDUE   7PA     21
CONECT      O1     1 P2  
CONECT      O2     2 P2   HO2 
CONECT      C1     4 C2   P1  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      P1     4 C1   O3   O4   O6  
CONECT      C3     4 C2   P2  1H3  2H3  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     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   7PE     51
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C20    4 C21  O19 1H20 2H20 
CONECT      O19    2 C20  C18 
CONECT      C18    4 O19  C17 1H18 2H18 
CONECT      C17    4 C18  O16 1H17 2H17 
CONECT      O16    2 C17  C15 
CONECT      C15    4 O16  C14 1H15 2H15 
CONECT      C14    4 C15  O13 1H14 2H14 
CONECT      O13    2 C14  C12 
CONECT      C12    4 O13  C11 1H12 2H12 
CONECT      C11    4 C12  O10 1H11 2H11 
CONECT      O10    2 C11  C9  
CONECT      C9     4 O10  C8  1H9  2H9  
CONECT      C8     4 C9   O7  1H8  2H8  
CONECT      O7     2 C8   C6  
CONECT      C6     4 O7   C5  1H6  2H6  
CONECT      C5     4 C6   O4  1H5  2H5  
CONECT      O4     2 C5   C3  
CONECT      C3     4 O4   C2  1H3  2H3  
CONECT      C2     4 C3   O1  1H2  2H2  
CONECT      O1     2 C2   HO1 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     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)
HETNAM   2 7PE ETHOXY)ETHANOL
FORMUL      7PE    C14 H30 O7

RESIDUE   7PY     47
CONECT      CAX    4 OAW 1HAX 2HAX 3HAX 
CONECT      OAW    2 CAX  CAS 
CONECT      CAS    3 OAW  CAT  CAR 
CONECT      CAR    3 CAS  CAF  HAR 
CONECT      CAT    3 CAS  CAU  OAY 
CONECT      OAY    2 CAT  CAZ 
CONECT      CAZ    4 OAY 1HAZ 2HAZ 3HAZ 
CONECT      CAU    3 CAT  CAV  OBA 
CONECT      OBA    2 CAU  CBB 
CONECT      CBB    4 OBA 1HBB 2HBB 3HBB 
CONECT      CAV    3 CAU  CAF  HAV 
CONECT      CAF    3 CAR  CAV  NAE 
CONECT      NAE    3 CAF  HAE  CAD 
CONECT      CAD    3 NAE  NAC  NAG 
CONECT      NAG    2 CAD  CAH 
CONECT      CAH    3 NAG  NAI  CAA 
CONECT      NAC    2 CAD  CAB 
CONECT      CAB    3 NAC  HAB  CAA 
CONECT      CAA    3 CAH  CAB  CAL 
CONECT      CAL    3 CAA  HAL  CAK 
CONECT      CAK    3 CAL  HAK  NAI 
CONECT      NAI    3 CAH  CAK  CAJ 
CONECT      CAJ    3 NAI  CAM  NAQ 
CONECT      CAM    3 CAJ  HAM  CAN 
CONECT      CAN    3 CAM  HAN  CAO 
CONECT      CAO    3 CAN  HAO  CAP 
CONECT      CAP    3 CAO  HAP  NAQ 
CONECT      NAQ    2 CAJ  CAP 
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 
CONECT      HAV    1 CAV 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT     3HAZ    1 CAZ 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     3HAX    1 CAX 
CONECT      HAR    1 CAR 
END
HET    7PY             47
HETNAM     7PY 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-
HETNAM   2 7PY PYRROLO[2,3-D]PYRIMIDIN-2-AMINE
FORMUL      7PY    C20 H19 N5 O3

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  1H10 2H10 
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 N7   O4*  C2*  H1* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     2HO*    1 O2* 
CONECT     3HO*    1 O3* 
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
END
HET    7RA             37
HETNAM     7RA 7-ALPHA-D-RIBOFURANOSYL-2-AMINOPURINE-5'-PHOSPHATE
FORMUL      7RA    C10 H14 N5 O7 P1

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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 N7   O4*  C2*  H1* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     2HO*    1 O2* 
CONECT     3HO*    1 O3* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
END
HET    7RP             35
HETNAM     7RP 7-ALPHA-D-RIBOFURANOSYL-PURINE-5'-PHOSPHATE
FORMUL      7RP    C10 H13 N4 O7 P1

RESIDUE   7XY     66
CONECT      CAV    3 CBF  CBE  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 1HAY 2HAY 
CONECT      NBL    3 CAY  CBD  CAZ 
CONECT      CBD    3 NBL  OAB  CBC 
CONECT      OAB    1 CBD 
CONECT      CBC    3 CBD  OAA  OAE 
CONECT      OAE    2 CBC HOAE 
CONECT      OAA    1 CBC 
CONECT      CAZ    4 NBL  CBG 1HAZ 2HAZ 
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  NBA  OAC  OAD 
CONECT      OAC    1 SBM 
CONECT      OAD    1 SBM 
CONECT      NBA    3 SBM  CAW HNBA 
CONECT      CAW    4 NBA  CAX 1HAW 2HAW 
CONECT      CAX    4 CAW  CBK 1HAX 2HAX 
CONECT      CBK    4 CAX  CBH  CBI  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     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
xxCONECT     HOAE    1 OAE 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT      HAT    1 CAT 
CONECT      HAU    1 CAU 
CONECT     HNBA    1 NBA 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAX    1 CAX 
CONECT     2HAX    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]
HETNAM   2 7XY SULFONYL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID
FORMUL      7XY    C29 H27 N2 O5 S2 CL1

RESIDUE   801     30
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
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' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
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}
HETNAM   2 801 PYRIDIN-3-OLATE
FORMUL      801    C13 H11 N5 O1

RESIDUE   802     31
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2'  F3'  C4' 
CONECT      F3'    1 C3' 
CONECT      C4'    3 C3' HC4'  C5' 
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-
HETNAM   2 802 FLUOROBENZENOLATE
FORMUL      802    C14 H11 N4 O1 F1

RESIDUE   803     65
CONECT      C1     4 C2   C9   O4   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C21  C4   H3  
CONECT      C21    4 C3  1H21 2H21 3H21 
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  1H20 2H20 3H20 
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C1   C24  C8   H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13  O1   H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  O3   C15  H14 
CONECT      O3     2 C14  HO3 
CONECT      C15    4 C14  C22 1H15 2H15 
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 1H19 2H19 3H19 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      H1     1 C1  
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      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      HO3    1 O3  
END
HET    803             65
HETSYN     803 MK-803; LOVALIP; MEVACOR
HETNAM     803 LOVASTATIN
FORMUL      803    C24 H36 O5

RESIDUE   806     68
CONECT      N1     2 C1   HN1 
CONECT      C1     3 N1   N2   C2  
CONECT      N2     3 C1  1HN2 2HN2 
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 1H12 2H12 
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 1H42 2H42 
CONECT      C43    4 C42  N41 1H43 2H43 
CONECT      N41    3 C43  C44  C46 
CONECT      C44    4 N41  C45 1H44 2H44 
CONECT      C45    4 C41  C44 1H45 2H45 
CONECT      C46    3 N41  N42  C47 
CONECT      N42    2 C46 HN42 
CONECT      C47    4 C46 1H47 2H47 3H47 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    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     1H12    1 C12 
CONECT     2H12    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     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT      H41    1 C41 
CONECT     HN42    1 N42 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
END
HET    806             68
HETSYN     806 ZK-806450
HETNAM     806 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-
HETNAM   2 806 CARBOZOL-9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
FORMUL      806    C31 H31 N5 O1

RESIDUE   815     50
CONECT      C1     3 C2   C6  1H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4   C10 
CONECT      C4     3 C3   C5   C13 
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5   C43 
CONECT      C10    3 C3   C11 1H10 
CONECT      C11    3 C10  N12 1H11 
CONECT      N12    2 C11  C13 
CONECT      C13    3 C4   N12  N42 
CONECT      C16    3 C17  C21  S27 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  N20 1H19 
CONECT      N20    2 C19  C21 
CONECT      C21    3 C16  N20  C25 
CONECT      C25    3 C21  C26 1H25 
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 1H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 N28  C31 1H32 2H32 
CONECT      N37    3 C30  S38 1H37 
CONECT      S38    4 C26  N37  O39  O40 
CONECT      O39    1 S38 
CONECT      O40    1 S38 
CONECT      O41    1 C29 
CONECT      N42    3 C13 1H42 2H42 
CONECT      C43    4 C6   N28 1H43 2H43 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H25    1 C25 
CONECT     1H37    1 N37 
CONECT     1H30    1 C30 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H5     1 C5  
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H42    1 N42 
CONECT     2H42    1 N42 
CONECT     2H31    1 C31 
CONECT     2H32    1 C32 
END
HET    815             50
HETSYN     815 RPR208815
HETNAM     815 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-
HETNAM   2 815 ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE
FORMUL      815    C21 H19 N5 O3 S2

RESIDUE   817     29
CONECT      N1     2 C1   HN1 
CONECT      C2     3 N4   S1   N3  
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      N3     3 C2   HN3  C1  
CONECT      C4     3 C3   C5   C10 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
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  1H3  2H3  
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      HN4    1 N4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      HN3    1 N3  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    817             29
HETSYN     817 3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]
HETSYN   2 817 IMIDOTHIOCARBAMATE
HETNAM     817 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-
HETNAM   2 817 TRIFLUOROMETHYL-BENZENE
FORMUL      817    C10 H11 N4 F3 S1

RESIDUE   818    126
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3   N7   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      C8     3 N7   C9   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 1H12 2H12 
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 1H16 2H16 
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 1H23 2H23 
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 1H30 2H30 
CONECT      C31    4 C30  C32  O11  H31 
CONECT      C32    4 C31  C33  O12  H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C29  C33 1H34 2H34 
CONECT      C35    4 C11 1H35 2H35 3H35 
CONECT      C36    4 C17 1H36 2H36 3H36 
CONECT      C37    4 C19 1H37 2H37 3H37 
CONECT      C38    4 C21  C39 1H38 2H38 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C41    4 C25 1H41 2H41 3H41 
CONECT      C42    4 C27 1H42 2H42 3H42 
CONECT      C43    4 O7  1H43 2H43 3H43 
CONECT      C44    4 O8  1H44 2H44 3H44 
CONECT      C45    4 O11 1H45 2H45 3H45 
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 0HO1 
CONECT      O11    2 C31  C45 
CONECT      O12    2 C32 2HO1 
CONECT      O13    2 C18 3HO1 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      HO6    1 O6  
CONECT     0HO1    1 O10 
CONECT     2HO1    1 O12 
CONECT     3HO1    1 O13 
END
HET    818            126
HETSYN     818 L-685,818
HETNAM     818 18-HYDROXYASCOMYCIN
FORMUL      818    C43 H69 N1 O13

RESIDUE   81A     57
CONECT      S      4 C27  O4   O5   C16 
CONECT      O4     1 S   
CONECT      O5     1 S   
CONECT      C16    4 S   1H16 2H16 3H16 
CONECT      C26    3 S20  C27  C25 
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 C1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C6     3 C5   O8   C1  
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 1H10 2H10 
CONECT      C14    4 C10  C15 C14A C14B 
CONECT     C14A    4 C14           C14B 
CONECT     C14B    4 C14 C14A           
CONECT      C15    4 C14  O16 1H15 2H15 
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     HH12    1 N11 
CONECT     HH21    1 N12 
CONECT     HH22    1 N12 
CONECT      HE     1 N10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H5     1 C5  
CONECT      H28    1 C28 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT             1C14A 
CONECT             1C14A 
CONECT             1C14B 
CONECT             1C14B 
END
HET    81A             57
HETNAM     81A 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-
HETNAM   2 81A AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-
HETNAM   3 81A PHENYLESTER
FORMUL      81A    C20 H25 N3 O7 S2

RESIDUE   821     75
CONECT      C1     3 H1   C2   C56 
CONECT      C2     3 C1   C10  N3  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   C5   O9  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      O9     1 C4  
CONECT      C10    3 C2   N12  O11 
CONECT      O11    1 C10 
CONECT      N12    3 C10  C14  H12 
CONECT      C14    4 N12  C25  C15  H14 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C19 
CONECT      C19    4 C16 1H19 2H19  C22 
CONECT      C22    4 C19 1H22 2H22  N26 
CONECT      C25    3 C14  N26  O29 
CONECT      N26    3 C22  C25  C30 
CONECT      O29    1 C25 
CONECT      C30    4 N26  C31 1H30 2H30 
CONECT      C31    3 C30  C38  C34 
CONECT      C34    3 C31  H34  C35 
CONECT      C35    3 C34  H35  C36 
CONECT      C36    3 C35  C37  C43 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    3 C31  C37  H38 
CONECT      C43    3 C36  C48  C44 
CONECT      C44    3 C43  H44  C45 
CONECT      C45    3 C44  H45  C46 
CONECT      C46    3 C45  H46  C47 
CONECT      C47    3 C46  H47  C48 
CONECT      C48    3 C43  C47  H48 
CONECT      C56    3 C1   C61  C57 
CONECT      C57    3 C56  H57  C58 
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 1H65 2H65 
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      H48    1 C48 
CONECT      H47    1 C47 
CONECT      H46    1 C46 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H14    1 C14 
CONECT      H1     1 C1  
CONECT      H3     1 N3  
CONECT      H61    1 C61 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
xxCONECT      H69    1 O69 
CONECT      H58    1 C58 
CONECT      H57    1 C57 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      H12    1 N12 
CONECT      H71    1 C71 
END
HET    821             75
HETSYN     821 RU82129
HETNAM     821 [4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-
HETNAM   2 821 YLMETHYL)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-
HETNAM   3 821 FORMYLPHENYL]ACETIC ACID
FORMUL      821    C33 H33 N3 O6

RESIDUE   822     77
CONECT      C1     3 C18  C6   C2  
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   P14  F12  F13 
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 1H18 2H18 
CONECT      C19    4 C18  N25  H19  C22 
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  C28  O27 
CONECT      O27    1 C26 
CONECT      C28    4 C26 1H28 2H28 3H28 
CONECT      C32    4 N23  C33  C49  H32 
CONECT      C33    3 C32  N34  O37 
CONECT      N34    3 C33  C42  C38 
CONECT      O37    1 C33 
CONECT      C38    4 N34 1H38 2H38  C39 
CONECT      C39    4 C38 1H39 2H39  C46 
CONECT      C42    4 N34 1H42 2H42  C43 
CONECT      C43    3 C42  C62  C58 
CONECT      C46    4 C39 1H46 2H46  C49 
CONECT      C49    4 C32  C46 1H49 2H49 
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  C72  C68 
CONECT      C68    3 C67  H68  C69 
CONECT      C69    3 C68  H69  C70 
CONECT      C70    3 C69  H70  C71 
CONECT      C71    3 C70  H71  C72 
CONECT      C72    3 C67  C71  H72 
CONECT      H72    1 C72 
CONECT      H71    1 C71 
CONECT      H70    1 C70 
CONECT      H69    1 C69 
CONECT      H68    1 C68 
CONECT      H59    1 C59 
CONECT      H58    1 C58 
CONECT      H62    1 C62 
CONECT      H61    1 C61 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H32    1 C32 
CONECT      H19    1 C19 
CONECT      H23    1 N23 
CONECT      H25    1 N25 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
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     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    822             77
HETSYN     822 RU82209
HETNAM     822 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-
HETNAM   2 822 3-YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE
FORMUL      822    C31 H34 N3 O6 F2 P1

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  N2   C15 
CONECT      C15    3 C16  C13  C17 
CONECT      C17    3 C19  C15  H17 
CONECT      C13    3 C15  C4   C14 
CONECT      C14    3 C13  N2   C1  
CONECT      N2     3 C16  C14  HN2 
CONECT      C4     3 C13  C5   C3  
CONECT      C5     3 C4   N1   O1  
CONECT      O1     1 C5  
CONECT      C3     3 C4   C2   C6  
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      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      HN2    1 N2  
CONECT      H1     1 C1  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT      H17    1 C17 
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)-
HETNAM   2 824 DIONE
FORMUL      824    C20 H12 N2 O3

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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  C18 
CONECT      C14    3 C13  C15  N16 
CONECT      C15    4 N10  C14 1H15 2H15 
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 1H23 2H23 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    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-
HETNAM   2 826 HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE
FORMUL      826    C25 H22 N2 O3

RESIDUE   82A     48
CONECT      C11    3 N12  C10  H11 
CONECT      C14    3 C10  N15  C19 
CONECT      N16    3 N15  C18 HN16 
CONECT      C18    3 N16  C19  H18 
CONECT      C19    3 C14  C18  C20 
CONECT      C20    3 C19  C26  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23 CL25  C26 
CONECT      C26    3 C20  C24  H26 
CONECT      C27    3 C34  C28  C3  
CONECT      C29    3 C30  C28  H29 
CONECT      C30    3 C29  F31  C32 
CONECT      O1     2 C2   HO1 
CONECT      C2     4 O1   C3  1H2  2H2  
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   N12  C9  
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     1H2     1 C2  
CONECT     2H2     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-
HETNAM   2 82A (4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-
HETNAM   3 82A CARBOXAMIDE
FORMUL      82A    C22 H17 N4 O2 F1 CL2

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 1H11 2H11 
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 1H17 2H17 3H17 
CONECT      O18    1 C16 
CONECT      O19    1 C13 
CONECT      C20    4 N14  C26  C21  H20 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  N25 
CONECT      N25    3 C24  C26  C27 
CONECT      C26    3 C20  N25  O29 
CONECT      C27    4 N25 1H27 2H27  C28 
CONECT      C28    3 C27  C58  C54 
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  C68  C64 
CONECT      C64    3 C63  H64  C65 
CONECT      C65    3 C64  H65  C66 
CONECT      C66    3 C65  H66  C67 
CONECT      C67    3 C66  H67  C68 
CONECT      C68    3 C63  C67  H68 
CONECT      H68    1 C68 
CONECT      H67    1 C67 
CONECT      H66    1 C66 
CONECT      H65    1 C65 
CONECT      H64    1 C64 
CONECT      H55    1 C55 
CONECT      H54    1 C54 
CONECT      H58    1 C58 
CONECT      H57    1 C57 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H20    1 C20 
CONECT      H12    1 C12 
xxCONECT      H8     1 O8  
xxCONECT      H10    1 O10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H14    1 N14 
CONECT      H15    1 N15 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    843             75
HETSYN     843 RU81843
HETNAM     843 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-
HETNAM   2 843 3-YL]-O-PHOSPHONOTYROSINAMIDE
FORMUL      843    C30 H34 N3 O7 P1

RESIDUE   846     79
CONECT      C1     3 N2   N7   O1  
CONECT      C2     4 N2   C20 1H2  2H2  
CONECT      C3     4 N2   C4   C31  H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   N7   C61  H6  
CONECT      C7     4 N7   C70 1H7  2H7  
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 N27  C29  H28 
CONECT      C29    3 C28  S29  H29 
CONECT      C31    4 C3   C32 1H31 2H31 
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 1H61 2H61 
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 1H71 2H71 
CONECT      C72    4 C70  C71 1H72 2H72 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H61    1 C61 
CONECT     2H61    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     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     1H72    1 C72 
CONECT     2H72    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)
HETNAM   2 846 HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H
HETNAM   3 846 -1,3-DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE
FORMUL      846    C34 H36 N4 O4 S1

RESIDUE   847     41
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' C31'  C4' 
CONECT     C31'    4 C3' H31B C32' C42' 
CONECT     C32'    3C31' O33' O34' 
CONECT     O33'    1C32' 
CONECT     O34'    1C32' 
CONECT     C42'    4C31' H42A H42B C43' 
CONECT     C43'    3C42' O44' O45' 
CONECT     O44'    1C43' 
CONECT     O45'    1C43' 
CONECT      C4'    3 C3' HC4'  C5' 
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    1C31' 
CONECT     H42A    1C42' 
CONECT     H42B    1C42' 
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-
HETNAM   2 847 BROMO-4-OXIDOPHENYL)SUCCINATE
FORMUL      847    C18 H13 N4 O5 BR1 2-

RESIDUE   852     81
CONECT      C1     3 C7   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C40  C5  
CONECT      C5     3 C4   C37  C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1  1H7  2H7   C8  
CONECT      C8     4 C7   N12  H8   C9  
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  C15  O14 
CONECT      O14    1 C13 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    4 N10  C17  C25  H16 
CONECT      C17    3 C16  N18  O19 
CONECT      N18    3 C17  C22  C20 
CONECT      O19    1 C17 
CONECT      C20    4 N18 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C24 
CONECT      C22    4 N18 1H22 2H22  C23 
CONECT      C23    3 C22  C30  C26 
CONECT      C24    4 C21 1H24 2H24  C25 
CONECT      C25    4 C16  C24 1H25 2H25 
CONECT      C26    3 C23  H26  C27 
CONECT      C27    3 C26  H27  C28 
CONECT      C28    3 C27  C29  C31 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C23  C29  H30 
CONECT      C31    3 C28  C36  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    3 C32  H33  C34 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C34  H35  C36 
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   C76  C41  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      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H16    1 C16 
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 N10 
CONECT      H12    1 N12 
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
xxCONECT      H38    1 O38 
CONECT      H40    1 C40 
xxCONECT      H42    1 O42 
xxCONECT      H78    1 O78 
END
HET    852             81
HETSYN     852 RU85052
HETNAM     852 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-
HETNAM   2 852 AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC
HETNAM   3 852 ACID
FORMUL      852    C34 H35 N3 O9

RESIDUE   853     78
CONECT      C1     3 C6   C10  C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C71  C5  
CONECT      C5     3 C4   C6   C68 
CONECT      C6     3 C1   C5   H6  
CONECT      C10    4 C1  1H10 2H10  C11 
CONECT      C11    4 C10  N17  H11  C14 
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  C20  O19 
CONECT      O19    1 C18 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C24    4 N15  C25  C39  H24 
CONECT      C25    3 C24  N26  O27 
CONECT      N26    3 C25  C32  C28 
CONECT      O27    1 C25 
CONECT      C28    4 N26 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C36 
CONECT      C32    4 N26 1H32 2H32  C33 
CONECT      C33    3 C32  C50  C46 
CONECT      C36    4 C29 1H36 2H36  C39 
CONECT      C39    4 C24  C36 1H39 2H39 
CONECT      C46    3 C33  H46  C47 
CONECT      C47    3 C46  H47  C48 
CONECT      C48    3 C47  C49  C55 
CONECT      C49    3 C48  C50  H49 
CONECT      C50    3 C33  C49  H50 
CONECT      C55    3 C48  C60  C56 
CONECT      C56    3 C55  H56  C57 
CONECT      C57    3 C56  H57  C58 
CONECT      C58    3 C57  H58  C59 
CONECT      C59    3 C58  H59  C60 
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 1H71 2H71 
CONECT      C72    3 C71  O75  O76 
CONECT      O75    2 C72  H75 
CONECT      O76    1 C72 
CONECT      H60    1 C60 
CONECT      H59    1 C59 
CONECT      H58    1 C58 
CONECT      H57    1 C57 
CONECT      H56    1 C56 
CONECT      H47    1 C47 
CONECT      H46    1 C46 
CONECT      H50    1 C50 
CONECT      H49    1 C49 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H24    1 C24 
CONECT      H11    1 C11 
CONECT      H15    1 N15 
CONECT      H17    1 N17 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
xxCONECT      H69    1 O69 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
xxCONECT      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   858    145
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3   N7   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      C8     3 N7   C9   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 1H12 2H12 
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 1H16 2H16 
CONECT      C17    4 C16  C18  C36  H17 
CONECT      C18    4 C17  C19  H18 2H18 
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 1H23 2H23 
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 1H30 2H30 
CONECT      C31    4 C30  C32  O11  H31 
CONECT      C32    4 C31  C33  O12  H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C29  C33 1H34 2H34 
CONECT      C35    4 C11 1H35 2H35 3H35 
CONECT      C36    4 C17 1H36 2H36 3H36 
CONECT      C37    4 C19 1H37 2H37 3H37 
CONECT      C38    4 C21  C39 1H38 2H38 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C41    4 C25 1H41 2H41 3H41 
CONECT      C42    4 C27 1H42 2H42 3H42 
CONECT      C43    4 O7  1H43 2H43 3H43 
CONECT      C44    4 O8  1H44 2H44 3H44 
CONECT      C45    4 O11 1H45 2H45 3H45 
CONECT      C58    3 O12  C59  C60 
CONECT      C59    3 C58  H59  C62 
CONECT      C60    3 C58  H60  C61 
CONECT      C61    3 C60  C63  C64 
CONECT      C62    3 C59  H62  C63 
CONECT      C63    3 C61  C62  N65 
CONECT      C64    3 C61  H64  C66 
CONECT      N65    3 C63  C66  C67 
CONECT      C66    3 C64  N65  H66 
CONECT      C67    4 N65 1H67 2H67  C68 
CONECT      C68    4 C67 1H68 2H68 3H68 
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 0HO1 
CONECT      O11    2 C31  C45 
CONECT      O12    2 C32  C58 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      HO6    1 O6  
CONECT     0HO1    1 O10 
CONECT     2H18    1 C18 
CONECT      H60    1 C60 
CONECT      H64    1 C64 
CONECT      H66    1 C66 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     3H68    1 C68 
CONECT      H62    1 C62 
CONECT      H59    1 C59 
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 N6   N2   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   C22  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      N14    3 C1   C15 HN14 
CONECT      C15    3 N14  C20  C16 
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 1H23 2H23 
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     1H23    1 N23 
CONECT     2H23    1 N23 
END
HET    859             39
HETNAM     859 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)
HETNAM   2 859 BENZAMIDE
FORMUL      859    C17 H15 N5 O2

RESIDUE   869     59
CONECT      O30    2 C29  C31 
CONECT      C31    4 O30 1H31 2H31 3H31 
CONECT      C24    3 C29  H24  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C6   C27 
CONECT      C27    3 C26  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 O30  C24  C28 
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C8   C3  
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  1H7  2H7  3H7  
CONECT      C9     3 C15  C18  C8  
CONECT      C15    3 C9   O19  N16 
CONECT      C18    3 C9   H18  N17 
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    2 S11  H13 
CONECT      O12    2 S11  H12 
CONECT      C14    4 S11 1H14 2H14 3H14 
CONECT      C20    4 N16  C21  C22  C23 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      C23    4 C20 1H23 2H23 3H23 
CONECT      H19    1 O19 
CONECT      H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H13    1 O13 
CONECT      H12    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    869             59
HETSYN     869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-
HETSYN   2 869 METHANESULFONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-
HETSYN   3 869 METHANONE
HETNAM     869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL){6-
HETNAM   2 869 [DIHYDROXY(METHYL)-LAMBDA~4~-SULFANYL]-4'-METHOXY-2-
HETNAM   3 869 METHYL-1,1'-BIPHENYL-3-YL}METHANONE
FORMUL      869    C23 H28 N2 O5 S1

RESIDUE   870     45
CONECT      C      3 C5   C1   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   O2   O1   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   C12  C8  
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  1H13 2H13 3H13 
CONECT      C14    3 C18  C15  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 1HN2 2HN2 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    870             45
HETNAM     870 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,
HETNAM   2 870 5-DICHLOROBENZENESULFONAMIDE
FORMUL      870    C20 H15 N3 O4 CL2 S1

RESIDUE   872     47
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   F10  C3  
CONECT      C3     3 C2   C11  C4  
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 1H11 2H11 
CONECT      C12    4 C11  C15  N20  H12 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C15  N19  O22 
CONECT      N19    3 C16  C25  C30 
CONECT      N20    3 C12 1H20 2H20 
CONECT      O22    1 C16 
CONECT      C25    4 N19  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  N28 1H27 2H27 
CONECT      N28    3 C27  C29 HN28 
CONECT      C29    3 N28  C30  O39 
CONECT      C30    4 N19  C29  C37  H30 
CONECT      C37    4 C30  C42 1H37 2H37 
CONECT      O39    1 C29 
CONECT      F41    1 C6  
CONECT      C42    4 C37  F47  F45  F46 
CONECT      F45    1 C42 
CONECT      F46    1 C42 
CONECT      F47    1 C42 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     HN28    1 N28 
CONECT      H30    1 C30 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
END
HET    872             47
HETNAM     872 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)
HETNAM   2 872 BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE
FORMUL      872    C17 H19 N3 O2 F6

RESIDUE   876     79
CONECT      C1     3 H1   C6   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   P26  C4  
CONECT      C4     3 C3   C5   P69 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
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 1H13 2H13 3H13 
CONECT      O14    1 C12 
CONECT      O15    1 C9  
CONECT      C16    4 N10  C22  C17  H16 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  N21 
CONECT      N21    3 C20  C22  C23 
CONECT      C22    3 C16  N21  O25 
CONECT      C23    4 N21 1H23 2H23  C24 
CONECT      C24    3 C23  C31  C27 
CONECT      O25    1 C22 
CONECT      P26    4 C3   O73  O74  O75 
CONECT      C27    3 C24  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  C30  C32 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C24  C30  H31 
CONECT      C32    3 C29  C63  C59 
CONECT      C59    3 C32  H59  C60 
CONECT      C60    3 C59  H60  C61 
CONECT      C61    3 C60  H61  C62 
CONECT      C62    3 C61  H62  C63 
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      H63    1 C63 
CONECT      H62    1 C62 
CONECT      H61    1 C61 
CONECT      H60    1 C60 
CONECT      H59    1 C59 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H16    1 C16 
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 N10 
CONECT      H11    1 N11 
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
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-
HETNAM   2 876 3-YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE
FORMUL      876    C30 H35 N3 O9 P2

RESIDUE   877     46
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   O27  C3  
CONECT      C3     3 C2   C9   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   O22 
CONECT      C6     3 C1   C5  BR   
CONECT      C9     4 C3   C10 1H9  2H9  
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  O36  C18 
CONECT      C18    3 C17  C34  C19 
CONECT      C19    3 C18  C20  N33 
CONECT      C20    3 C14  C19  H20 
CONECT      O22    2 C5   C23 
CONECT      C23    4 O22 1H23 2H23 3H23 
CONECT      O27    2 C2   C28 
CONECT      C28    4 O27 1H28 2H28 3H28 
CONECT      N33    3 C19 1H33 2H33 
CONECT      C34    2 C18  N1  
CONECT      O36    2 C17  C37 
CONECT      C37    4 O36  C38 1H37 2H37 
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT     BR      1 C6  
CONECT      N1     1 C34 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     HN13    1 N13 
CONECT      H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
END
HET    877             46
HETNAM     877 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,
HETNAM   2 877 5-DIMETHOXYPHENYL)ACETAMIDE
FORMUL      877    C18 H19 N4 O4 BR1

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  
xxCONECT      H18    1 O18 
CONECT      H13    1 N13 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
xxCONECT      H12    1 O12 
END
HET    878             22
HETSYN     878 NOVO NORDISK A/S COMPOUND
HETNAM     878 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID
FORMUL      878    C9 H6 N1 O5 I1

RESIDUE   87Y     42
CONECT      N2     3 C1   H2   C3  
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 2H15 1H15 
CONECT      O16    2 C15  H16 
CONECT      C11    4 C12  C14  C13  N9  
CONECT      C14    4 C11  C17 2H14 1H14 
CONECT      C13    4 C11 3H13 2H13 1H13 
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  2H5  1H5  
CONECT      C17    4 C14  C18 2H17 1H17 
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     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT      H16    1 O16 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     3H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT      H9     1 N9  
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     2H5     1 N5  
CONECT     1H5     1 N5  
END
HET    87Y             42
HETSYN     87Y 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-
HETSYN   2 87Y DIHYDRO-3H-PTERIDIN-4-ONE; 7,8-DIHYDRO-6-HYDROXYMETHYL
HETSYN   3 87Y -7-METHYL-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   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  1H06 2H06 
CONECT      C7     4 C6   C10 1H07 2H07 
CONECT      C10    4 C7  1H10 2H10 3H10 
CONECT      C16    4 C2   C17  C21  H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  N19 1H18 2H18 
CONECT      N19    3 C18  C20  H19 
CONECT      C20    4 N19  C21 1H20 2H20 
CONECT      C21    4 C16  C20 1H21 2H21 
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 1H56 2H56 
CONECT      C57    4 C56  C58 1H57 2H57 
CONECT      C58    4 C57  C59 1H58 2H58 
CONECT      C59    4 C58  C60 1H59 2H59 
CONECT      C60    4 C55  C59 1H60 2H60 
CONECT      H19    1 N19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H06    1 C6  
CONECT     2H06    1 C6  
CONECT     1H07    1 C7  
CONECT     2H07    1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
CONECT      H54    1 N54 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT      H55    1 C55 
CONECT      H41    1 C41 
CONECT      H40    1 C40 
CONECT      H37    1 C37 
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 N6 CL2

RESIDUE   885     35
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C7   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   S1   C5  
CONECT      C5     3 C4   N1   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C2   C6  CL   
CONECT     CL      1 C7  
CONECT      N1     3 C5  1HN1 2HN1 
CONECT      S1     4 C4   N2   O2   O1  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N2     3 S1   C11  C8  
CONECT      C8     4 N2  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 N2   C10  C12  H11 
CONECT      C12    3 C11  O3   O4  
CONECT      O3     2 C12  HO3 
CONECT      O4     1 C12 
xxCONECT      HO3    1 O3  
CONECT      H11    1 C11 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
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 N2 O4 CL1 S1

RESIDUE   888     52
CONECT      C1     3 N14  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   S11 
CONECT      S11    4 C6   O46  O47  N12 
CONECT      N12    3 S11  C13  H12 
CONECT      C13    3 N12  C15  N14 
CONECT      N14    2 C1   C13 
CONECT      C15    4 C13  C20  C16  H15 
CONECT      C16    4 C15  O29  C17  H16 
CONECT      C17    3 C16  C21  C18 
CONECT      C18    3 C17  C24  N19 
CONECT      N19    3 C18  C31  C20 
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  H29 
CONECT      O30    1 C20 
CONECT      C31    4 N19  C32 1H31 2H31 
CONECT      C32    4 C31  C35 1H32 2H32 
CONECT      C35    4 C32  C38  C7   H35 
CONECT      C38    4 C35 1H38 2H38 3H38 
CONECT      O46    1 S11 
CONECT      O47    1 S11 
CONECT      C7     4 C35 1H7  2H7  3H7  
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H35    1 C35 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H29    1 O29 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H12    1 N12 
END
HET    888             52
HETNAM     888 3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-4-
HETNAM   2 888 HYDROXY-1-(3-METHYLBUTYL)-3,4-DIHYDROQUINOLIN-2(1H)-ONE
FORMUL      888    C21 H23 N3 O4 S1

RESIDUE   892     54
CONECT     BR22    1 C13 
CONECT      C13    3BR22  C14  C12 
CONECT      C14    3 C13  C15  O20 
CONECT      O20    2 C14  H20 
CONECT      C15    3 C14  C16 BR21 
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  C9   O19 
CONECT      O19    1 C03 
CONECT      C9     3 C03  C5   C8  
CONECT      C8     3 C9   C17  O7  
CONECT      C17    4 C8   C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
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  C04  C01 
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  N02  O05  O03 
CONECT      O05    1 S02 
CONECT      O03    1 S02 
CONECT      N02    3 S02 1H02 2H02 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H16    1 C16 
CONECT      H20    1 O20 
CONECT      H12    1 C12 
CONECT      H01    1 N01 
CONECT      H04    1 C04 
CONECT      H07    1 C07 
CONECT      H05    1 C05 
CONECT      H2     1 C01 
CONECT     1H02    1 N02 
CONECT     2H02    1 N02 
END
HET    892             54
HETNAM     892 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-
HETNAM   2 892 6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE
FORMUL      892    C23 H18 N2 O7 BR2 S2

RESIDUE   893     44
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   O27 
CONECT      C3     3 C2   C9   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   O22  C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C9     4 C3   N1  1H9  2H9  
CONECT      N1     3 C9   C8   HN1 
CONECT      C8     3 N1   C14  O1  
CONECT      C14    3 C8   C20  N16 
CONECT      N16    2 C14  C17 
CONECT      C17    3 N16  C18  O36 
CONECT      C18    3 C17  C34  C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C14  C19  H20 
CONECT      O22    2 C5   C23 
CONECT      C23    4 O22 1H23 2H23 3H23 
CONECT      O27    2 C2   C28 
CONECT      C28    4 O27 1H28 2H28 3H28 
CONECT      C34    2 C18  N35 
CONECT      N35    1 C34 
CONECT      O36    2 C17  C37 
CONECT      C37    4 O36  C7  1H37 2H37 
CONECT      C7     4 C37 1H7  2H7  3H7  
CONECT      O1     1 C8  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN1    1 N1  
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    893             44
HETSYN     893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE;
HETSYN   2 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-
HETSYN   3 893 CARBOXAMIDE
HETNAM     893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-
HETNAM   2 893 CARBOXAMIDE
FORMUL      893    C18 H19 N3 O4

RESIDUE   894     52
CONECT     CL1     1 C1  
CONECT      C1     3CL1   S6   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C9   S6  
CONECT      C9     4 C4   C6  1H9C 2H9C 
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 1H13 2H13 
CONECT      C14    4 C13  N2  1H14 2H14 
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 1H17 2H17 3H17 
CONECT      C18    3 C16  O4   N3  
CONECT      O4     1 C18 
CONECT      N3     3 C18  C19  C23 
CONECT      C19    4 N3   C20 1H19 2H19 
CONECT      C20    4 C19 2H20  O5  1H20 
CONECT      O5     2 C20  C22 
CONECT      C22    4 O5  1H22 2H22  C23 
CONECT      C23    4 N3   C22 1H23 2H23 
CONECT      S6     2 C1   C4  
CONECT      C6     4 C9   S1  1H6C 2H6C 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H1     1 N1  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
END
HET    894             52
HETNAM     894 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-
HETNAM   2 894 MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}
HETNAM   3 894 ETHANESULFONAMIDE
FORMUL      894    C17 H24 N3 O5 CL1 S2

RESIDUE   895     50
CONECT     CL1     1 C1  
CONECT      C1     3CL1   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 1H13 2H13 
CONECT      C14    4 C13  N2  1H14 2H14 
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 1H17 2H17 3H17 
CONECT      C18    3 C16  O4   N3  
CONECT      O4     1 C18 
CONECT      N3     3 C18  C19  C23 
CONECT      C19    4 N3   C20 1H19 2H19 
CONECT      C20    4 C19  O5  1H20 2H20 
CONECT      O5     2 C20  C22 
CONECT      C22    4 O5   C23 1H22 2H22 
CONECT      C23    4 N3   C22 1H23 2H23 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    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-
HETNAM   2 895 MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}
HETNAM   3 895 ETHENESULFONAMIDE
FORMUL      895    C17 H22 N3 O5 CL1 S2

RESIDUE   89I     54
CONECT      C1     3 N2   N6   H1  
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   C41  C4  
CONECT      C4     3 C3   C8   C5  
CONECT      C5     3 C4   N52  N6  
CONECT      N6     2 C1   C5  
CONECT      C8     3 C4   C13  C9  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  N43  C12 
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  N32  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C18  C22  C42 
CONECT      C27    4 C28  N32 1H27 2H27 
CONECT      C28    4 C27  O29 1H28 2H28 
CONECT      O29    2 C28  C30 
CONECT      C30    4 O29  C31 1H30 2H30 
CONECT      C31    4 C30  N32 1H31 2H31 
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 1H44 2H44 3H44 
CONECT      C48    4 N43 1H48 2H48 3H48 
CONECT      N52    3 C5  1H52 2H52 
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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H52    1 N52 
CONECT     2H52    1 N52 
END
HET    89I             54
HETNAM     89I 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-
HETNAM   2 89I YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE
FORMUL      89I    C23 H24 N6 O1

RESIDUE   8AD     49
CONECT      C1     3 H1   C2   C11 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C12  CD1 
CONECT      C5     3 H5   C6   C14 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C13 
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  HD1  CD2 
CONECT      ND2    3 CD5  CD7  CD8 
CONECT      CD2    4 ND1 1HD2 2HD2  CD3 
CONECT      CD3    4 CD2  CD4 1HD3 2HD3 
CONECT      CD4    4 CD3  CD5 1HD4 2HD4 
CONECT      CD5    4 ND2  CD4 1HD5 2HD5 
CONECT      CD7    4 ND2 1HD7 2HD7 3HD7 
CONECT      CD8    4 ND2 1HD8 2HD8 3HD8 
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     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD4    1 CD4 
CONECT     2HD4    1 CD4 
CONECT     1HD5    1 CD5 
CONECT     2HD5    1 CD5 
CONECT     1HD7    1 CD7 
CONECT     2HD7    1 CD7 
CONECT     3HD7    1 CD7 
CONECT     1HD8    1 CD8 
CONECT     2HD8    1 CD8 
CONECT     3HD8    1 CD8 
END
HET    8AD             49
HETNAM     8AD 9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4-
HETNAM   2 8AD CARBOXAMIDE
FORMUL      8AD    C20 H24 N4 O1

RESIDUE   8AP     28
CONECT      N1     3 C2  1HN1 2HN1 
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 1H9  2H9  
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     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   8BR     37
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  BR8  
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    8BR             37
HETNAM     8BR 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      8BR    C10 H13 N5 O7 BR1 P1

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   8DA     34
CONECT      O19    2 C5*  H19 
CONECT      C5*    4 O19  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     3 N9   N7   O18 
CONECT      O18    1 C8  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     4 N3   N1  1H2  2H2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN7    1 N7  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H19    1 O19 
END
HET    8DA             34
HETNAM     8DA 8-OXODEOXYADENOSINE
FORMUL      8DA    C10 H15 N5 O4

RESIDUE   8DG     48
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG   H3G 
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O3A  O1B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O5*  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   N1   O6  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      HN7    1 N7  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT      H3G    1 O3G 
END
HET    8DG             48
HETNAM     8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      8DG    C10 H16 N5 O14 P3

RESIDUE   8FG     65
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N9     3 C4   C8   C1* 
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   C6   HN1 
CONECT      C6     3 N1   C5   O6  
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  N29  C33 
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 1H37 2H37 
CONECT      C38    3 C37  C40  C39 
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  C45  O44 
CONECT      O44    1 C30 
CONECT      C45    4 C30 1H45 2H45 3H45 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H31    1 C31 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H33    1 C33 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    8FG             65
HETNAM     8FG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-
HETNAM   2 8FG ACETYLAMINOFLUORENE
FORMUL      8FG    C25 H25 N6 O8 P1

RESIDUE   8GP     38
CONECT      C1     4 O5   N1   C2   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   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
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   C11  C10  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C9   C10 1H11 2H11 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
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    8GP             38
HETNAM     8GP N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE
FORMUL      8GP    C11 H18 N2 O7

RESIDUE   8GT     49
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG   H3G 
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O3A  O1B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O5*  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  O2*  H1   C1* 
CONECT      O2*    2 C2*  H2* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   O8   N7  
CONECT      N7     3 C8   HN7  C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O8     1 C8  
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT      H3G    1 O3G 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      HN7    1 N7  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    8GT             49
HETNAM     8GT 8-OXO-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      8GT    C10 H16 N5 O15 P3

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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N9   C5  
CONECT      C5     3 C6   C4   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   O20  N9  
CONECT      O20    2 C8   H20 
CONECT      N9     3 C4   C8   C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      O4*    2 C1*  C4* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT      C4*    4 O4*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  H5* 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H20    1 O20 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H5*    1 O5* 
END
HET    8HG             33
HETNAM     8HG 8-HYDROXY-2'-DEOXYGUANOSINE
FORMUL      8HG    C10 H13 N5 O5

RESIDUE   8ID     72
CONECT      O7N    1 C7N 
CONECT      C7N    3 O7N  N7N  C3N 
CONECT      N7N    3 C7N 1H7N 2H7N 
CONECT      C3N    3 C7N  C2N  C4N 
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'  C3'  O2'  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' 1H5' 2H5' 
CONECT      O5'    2 C5'  PN  
CONECT      PN     4 O5'  OPP  O2N  O1N 
CONECT      O1N    2 PN  HO1N 
CONECT      O2N    1 PN  
CONECT      OPP    2 PN   PA  
CONECT      PA     4 OPP  O2A  O5*  O1A 
CONECT      O1A    2 PA  HO1A 
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  N9A  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      N9A    3 C1*  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 1H6A 2H6A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT      N3A    2 C4A  C2A 
CONECT      C2A    3 N3A  N1A  H2A 
CONECT      N1A    2 C6A  C2A 
CONECT     1H7N    1 N7N 
CONECT     2H7N    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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     HO1N    1 O1N 
CONECT     HO1A    1 O1A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     HO2*    1 O2* 
CONECT      H3*    1 C3* 
CONECT     HO3*    1 O3* 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
END
HET    8ID             72
HETSYN     8ID 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{
HETSYN   2 8ID [(2R,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-
HETSYN   3 8ID DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)
HETSYN   4 8ID PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-
HETSYN   5 8ID DIHYDROXYTETRAHYDROFURAN-2-YL]PYRIDINIUM
HETNAM     8ID NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE
FORMUL      8ID    C21 H27 N7 O14 I1 P2 1+

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  1HN2 2HN2 
CONECT      N1     3 C2   C6  1HN1 
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     1HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN9    1 N9  
END
HET    8IG             16
HETNAM     8IG 8-IODO-GUANINE
FORMUL      8IG    C5 H4 N5 O1 I1

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 1H10 2H10 
CONECT      C11    3 C10  O12  N13 
CONECT      O12    1 C11 
CONECT      N13    3 C11 1H13 2H13 
CONECT      C14    4 C8  1H14 2H14 3H14 
CONECT      C15    4 N7   C16 1H15 2H15 
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 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  P26 1H25 2H25 
CONECT      P26    4 C25  O27  O28  O29 
CONECT      O27    1 P26 
CONECT      O28    2 P26  H28 
CONECT      O29    2 P26  H29 
xxCONECT      H28    1 O28 
xxCONECT      H29    1 O29 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H21    1 C21 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
END
HET    8IN             54
HETNAM     8IN [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-
HETNAM   2 8IN YLOXY)-PROPYL-]-PHOSPHONIC ACID
FORMUL      8IN    C21 H25 N2 O5 P1

RESIDUE   8IP     37
CONECT      N1     3 C2  1HN1 2HN1 
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 1H9  2H9  
CONECT      C10    3 C9   C15  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C16  C15 
CONECT      C15    3 C10  C14  H15 
CONECT      C16    3 C14  C21  C17 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     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   8MG     40
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O3P    2 P    H3P 
CONECT      O2P    2 P    H2P 
CONECT      O5*    2 P    C5* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   N2  
CONECT      N2     3 C2  1H2  2H2  
CONECT      N1     3 C2   C6   H1  
CONECT      C6     3 N1   C5   O6  
CONECT      O6     1 C6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   C   
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      C      4 C8  1HC  2HC  3HC  
CONECT      O1P    1 P   
xxCONECT      H3P    1 O3P 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2P    1 O2P 
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT     3HC     1 C   
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
END
HET    8MG             40
HETNAM     8MG 8-METHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      8MG    C11 H16 N5 O7 P1

RESIDUE   8MO     24
CONECT      C1     3 C8   C7   C12 
CONECT      C2     3 O2   C3   H2  
CONECT      C3     3 C2   C9   H3  
CONECT      C4     4 O3  1H4  2H4  3H4  
CONECT      C5     3 C6   O4   O1  
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  O3   C12 
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     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
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   8MR     31
CONECT      CAI    4 OAH 1HAI 2HAI 3HAI 
CONECT      OAH    2 CAI  CAG 
CONECT      CAG    3 OAH  CAF  CAQ 
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  CAM  OAS  OAD 
CONECT      OAS    1 SAN 
CONECT      OAD    1 SAN 
CONECT      CAM    4 SAN  CAL  CAB  HAM 
CONECT      CAB    4 CAM  FB   FA   HAB 
CONECT      FA     1 CAB 
CONECT      FB     1 CAB 
CONECT      CAL    4 CAM  CAK 1HAL 2HAL 
CONECT      CAK    3 CAL  OAR  OAJ 
CONECT      OAR    1 CAK 
CONECT      OAJ    2 CAK HOAJ 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     3HAI    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     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
xxCONECT     HOAJ    1 OAJ 
END
HET    8MR             31
HETNAM     8MR (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]
HETNAM   2 8MR BUTANOIC ACID
FORMUL      8MR    C11 H12 O5 F2 S1

RESIDUE   8NH     33
CONECT     CL1     1 C2  
CONECT      C2     3CL1   C9   C3  
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  O29  N14 
CONECT      N14    3 C13  C22  C15 
CONECT      C15    4 N14  C17  C27  H15 
CONECT      C17    4 C15  C19  O25  H17 
CONECT      C19    4 C17  C22 1H19 2H19 
CONECT      C22    4 N14  C19 1H22 2H22 
CONECT      O25    2 C17 HO25 
CONECT      C27    3 N12  C15  O28 
CONECT      O28    1 C27 
CONECT      O29    1 C13 
CONECT      C30    4 C3  1H30 2H30 3H30 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     HO25    1 O25 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    8NH             33
HETNAM     8NH 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-
HETNAM   2 8NH PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
FORMUL      8NH    C14 H12 N3 O3 CL1

RESIDUE   8OG     38
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2*  C1* 2H2* 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O8     1 C8  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H1     1 N1  
CONECT      H7     1 N7  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3T    1 O3* 
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   8PG     56
CONECT      CAA    4 CAJ 1HAA 2HAA 3HAA 
CONECT      CAJ    4 CAA  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  CAO 1HAK 2HAK 
CONECT      CAO    4 CAK  CAR 1HAO 2HAO 
CONECT      CAR    4 CAO  CAV 1HAR 2HAR 
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 1HAS 2HAS 
CONECT      CAP    4 CAS  CAM 1HAP 2HAP 
CONECT      CAM    4 CAP  CAL 1HAM 2HAM 
CONECT      CAL    4 CAM  CAN 1HAL 2HAL 
CONECT      CAN    4 CAL  CAQ 1HAN 2HAN 
CONECT      CAQ    4 CAN  CAT 1HAQ 2HAQ 
CONECT      CAT    3 CAQ  OAB  OAD 
CONECT      OAD    1 CAT 
CONECT      OAB    2 CAT  HAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAR    1 CAR 
CONECT     2HAR    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     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
xxCONECT      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
HETNAM   2 8PG ACID
FORMUL      8PG    C20 H32 O4

RESIDUE   8PP    117
CONECT      C1     3 O    C6   C2  
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  1H7  2H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   C10  C11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C18  C20  C21 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  C25  C26 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  C30  C31 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    3 C32  H33  C34 
CONECT      C34    3 C33  C35  C36 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    3 C37  H38  C39 
CONECT      C39    3 C38  C41  C40 
CONECT      C40    4 C39 1H40 2H40  C42 
CONECT      C41    4 C39 1H41 2H41 3H41 
CONECT      C42    4 C40 1H42 2H42  C43 
CONECT      C43    3 C42  H43  C44 
CONECT      C44    3 C43  C45  C46 
CONECT      C45    4 C44 1H45 2H45 3H45 
CONECT      C46    4 C44 1H46 2H46 3H46 
CONECT      HO     1 O   
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
END
HET    8PP            117
HETNAM     8PP 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-
HETNAM   2 8PP OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]
HETNAM   3 8PP PHENOL
FORMUL      8PP    C46 H70 O1

RESIDUE   8PS     48
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C14  C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   O7   C6  
CONECT      C6     3 C1   C5   O17 
CONECT      C8     3 O7   C13  C9  
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 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      O17    2 C6   H17 
CONECT      O7     2 C5   C8  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H17    1 O17 
CONECT      H1     1 C1  
END
HET    8PS             48
HETNAM     8PS 5-OCTYL-2-PHENOXYPHENOL
FORMUL      8PS    C20 H26 O2

RESIDUE   901     87
CONECT      O6     2 HO6  C24 
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  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  H29  C30 
CONECT      C30    3 C29  H30  C25 
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   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C5   H6   C1  
CONECT      C1     3 C2   C6   C32 
CONECT      C32    4 C1  1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      C7     4 C5  1H7  2H7   C9  
CONECT      C9     4 C7   H9   N1   C11 
CONECT      N1     3 C9   HN1  C10 
CONECT      C10    3 N1   O4   C23 
CONECT      O4     1 C10 
CONECT      C23    4 C10 1H23 2H23 3H23 
CONECT      C11    3 C9   O8   N2  
CONECT      O8     1 C11 
CONECT      N2     3 C11  HN2  C12 
CONECT      C12    4 N2  1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C15 
CONECT      C15    4 C13 1H15 2H15  C14 
CONECT      C14    4 C15 1H14 2H14  C16 
CONECT      C16    3 C14  O1   N3  
CONECT      O1     1 C16 
CONECT      N3     3 C16  HN3  C17 
CONECT      C17    4 N3   H17  C22  C18 
CONECT      C22    3 C17  O2   O3  
CONECT      O2     1 C22 
CONECT      O3     2 C22  HO3 
CONECT      C18    4 C17 1H18 2H18  C34 
CONECT      C34    4 C18 1H34 2H34  S1  
CONECT      S1     2 C34  C35 
CONECT      C35    4 S1  1H35 2H35 3H35 
CONECT      HO6    1 O6  
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
xxCONECT      H10    1 O10 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      HN1    1 N1  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      HN2    1 N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HN3    1 N3  
CONECT      H17    1 C17 
xxCONECT      HO3    1 O3  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    901             87
HETSYN     901 COMPOUND 19
HETNAM     901 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-
HETNAM   2 901 PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-
HETNAM   3 901 PHENYL)-OXALYL-AMINO]-BENZOIC ACID
FORMUL      901    C32 H40 N4 O10 S1

RESIDUE   902     64
CONECT      S1     2 C5   C2  
CONECT      C2     3 S1   C6   C3  
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   C14  C10 
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 1H21 2H21 
CONECT      C22    3 C21  O26  O25 
CONECT      O25    2 C22 HO25 
CONECT      O26    1 C22 
CONECT      N28    3 C11  C29 HN28 
CONECT      C29    4 N28  C34  C30  H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  N32 1H31 2H31 
CONECT      N32    3 C31  C33  S44 
CONECT      C33    4 N32  C34 1H33 2H33 
CONECT      C34    4 C29  C33 1H34 2H34 
CONECT      S44    4 N32  C47  O46  O45 
CONECT      O45    1 S44 
CONECT      O46    1 S44 
CONECT      C47    4 S44  C48 1H47 2H47 
CONECT      C48    3 C47  C55  C51 
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     1H21    1 C21 
CONECT     2H21    1 C21 
xxCONECT     HO25    1 O25 
CONECT     HN28    1 N28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H47    1 C47 
CONECT     2H47    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}
HETNAM   2 902 PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}
HETNAM   3 902 ACETIC ACID
FORMUL      902    C25 H25 N6 O5 BR1 S2

RESIDUE   903     84
CONECT      C1     3 C7   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C40  C5  
CONECT      C5     3 C4   C37  C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1  1H7  2H7   C8  
CONECT      C8     4 C7   H8   C9   N12 
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  C15  O14 
CONECT      O14    1 C13 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    4 N10  C17  C25  H16 
CONECT      C17    3 C16  N18  O19 
CONECT      N18    3 C17  C22  C20 
CONECT      O19    1 C17 
CONECT      C20    4 N18 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C24 
CONECT      C22    4 N18 1H22 2H22  C23 
CONECT      C23    3 C22  C30  C26 
CONECT      C24    4 C21 1H24 2H24  C25 
CONECT      C25    4 C16  C24 1H25 2H25 
CONECT      C26    3 C23  C27  H26 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  C31 
CONECT      C29    3 C28  H29  C30 
CONECT      C30    3 C23  C29  H30 
CONECT      C31    3 C28  C36  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    3 C32  H33  C34 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C31  C35  H36 
CONECT      C37    3 C5   O39  O38 
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 1H81 2H81 3H81 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H16    1 C16 
CONECT      H8     1 C8  
CONECT      H10    1 N10 
CONECT      H12    1 N12 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
xxCONECT      H42    1 O42 
xxCONECT      H76    1 O76 
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     3H81    1 C81 
END
HET    903             84
HETSYN     903 RU90395
HETNAM     903 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-
HETNAM   2 903 AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}
HETNAM   3 903 -2-FLUORO-MALONIC ACID
FORMUL      903    C35 H36 N3 O9 F1

RESIDUE   905     66
CONECT      O1     2 HO1  C1  
CONECT      C1     3 O1   C2   C24 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   N1   C22 
CONECT      N1     3 C3   HN1  C4  
CONECT      C4     4 N1   H4   C5   C12 
CONECT      C5     3 C4   O2   N2  
CONECT      O2     1 C5  
CONECT      N2     3 C5   HN2  S1  
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   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   N3   C11 
CONECT      N3     3 C10 1HN3 2HN3 
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  1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    3 C14  H17  C18 
CONECT      C18    3 C17  O6   C21 
CONECT      O6     2 C18  C19 
CONECT      C19    4 O6  1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    3 C12  C18  H21 
CONECT      C22    3 C3   H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C1   C23  C25 
CONECT      C25    3 C24  N4   N5  
CONECT      N4     2 C25  HN4 
CONECT      N5     3 C25 1HN5 2HN5 
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     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
END
HET    905             66
HETNAM     905 (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-
HETNAM   2 905 DIETHOXY-2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-
HETNAM   3 905 BENZAMIDINE
FORMUL      905    C25 H28 N5 O6 F1 S1

RESIDUE   907     35
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      CN4    3 C5  HCN4  C8  
CONECT      C8     3 N3   CN4  C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' C31'  C4' 
CONECT     C31'    4 C3' H32' H33' H34' 
CONECT      C4'    3 C3' HC4'  C5' 
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'    1C31' 
CONECT     H33'    1C31' 
CONECT     H34'    1C31' 
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-
HETNAM   2 907 METHYLBENZENOLATE
FORMUL      907    C16 H14 N3 O1 BR1

RESIDUE   915     42
CONECT      C1     3 C2   C6   S15 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C11  C4  
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  1H11 2H11 3H11 
CONECT      S15    4 C1   O22  O23  N16 
CONECT      N16    3 S15  C17  H16 
CONECT      C17    4 N16  C18  C27  H17 
CONECT      C18    3 C17  O21  N19 
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  C33  C29  H27 
CONECT      C29    4 C27  C30 1H29 2H29 
CONECT      C30    4 C29  O31 1H30 2H30 
CONECT      O31    2 C30  C32 
CONECT      C32    4 O31  C33 1H32 2H32 
CONECT      C33    4 C27  C32 1H33 2H33 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H16    1 N16 
CONECT      H17    1 C17 
CONECT      H19    1 N19 
CONECT      H20    1 O20 
CONECT      H27    1 C27 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
END
HET    915             42
HETNAM     915 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-
HETNAM   2 915 HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE
FORMUL      915    C14 H19 N2 O5 F1 S1

RESIDUE   936     42
CONECT      C1     3 C2   C6  1H1  
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  1H12 2H12 3H12 
CONECT      C19    4 C9   O20 1H19 2H19 
CONECT      O20    2 C19  C24 
CONECT      C24    3 O20  C25  C29 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C26  C28  N34 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C24  C28 1H29 
CONECT      N34    3 C27  O35  O36 
CONECT      O35    1 N34 
CONECT      O36    1 N34 
CONECT      C37    4 C8  1H37 2H37 3H37 
CONECT      O44    2 C6   C45 
CONECT      C45    4 O44 1H45 2H45 3H45 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H1     1 C1  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H29    1 C29 
CONECT     1H28    1 C28 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
END
HET    936             42
HETNAM     936 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-
HETNAM   2 936 4,7-DIONE
FORMUL      936    C18 H16 N2 O6

RESIDUE   93A     38
CONECT      O21    1 S16 
CONECT      S16    4 O21  N17  O20  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  C14  N12 
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   C3   O7   H4  
CONECT      O7     2 C4   HO7 
CONECT      C3     4 C4   C2   O6   H3  
CONECT      O6     2 C3   HO6 
CONECT      C2     4 O1   C3   C5*  H2  
CONECT      C5*    4 C2   O5* 1H5* 2H5* 
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      H15    1 N15 
CONECT      H11    1 C11 
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT      H3     1 C3  
CONECT      HO6    1 O6  
CONECT      H4     1 C4  
CONECT      HO7    1 O7  
END
HET    93A             38
HETNAM     93A [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-
HETNAM   2 93A 2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)
HETNAM   3 93A TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      93A    C9 H13 N4 O10 P1 S1

RESIDUE   941     79
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   O2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C1   C5   H6  
CONECT      C9     4 C7   H9   N1   C11 
CONECT      N1     3 C9   HN1  C10 
CONECT      C10    3 N1   O4   O9  
CONECT      C11    3 C9   O8   N2  
CONECT      N2     3 C11  HN2  C12 
CONECT      C12    4 N2  1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C15 
CONECT      C14    4 C15 1H14 2H14  O1  
CONECT      C15    4 C13  C14 1H15 2H15 
CONECT      O1     2 C14  C32 
CONECT      O4     1 C10 
CONECT      O9     2 C10  C41 
CONECT      C8     4 C24  H8   O2   C16 
CONECT      O8     1 C11 
CONECT      C7     4 C5   C9  1H7  2H7  
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  H33  C34 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C34  H35  C36 
CONECT      C36    3 C35  O13  C37 
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 1H39 2H39 3H39 
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 1H42 2H42 3H42 
CONECT      C43    4 C41 1H43 2H43 3H43 
CONECT      C44    4 C41 1H44 2H44 3H44 
xxCONECT      HO6    1 O6  
CONECT      H8     1 C8  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      HN1    1 N1  
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      HN2    1 N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H13    1 O13 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
xxCONECT      HO5    1 O5  
END
HET    941             79
HETSYN     941 COMPOUND 15
HETNAM     941 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-
HETNAM   2 941 METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-
HETNAM   3 941 PHENOXY)-MALONIC ACID
FORMUL      941    C29 H36 N2 O12

RESIDUE   950     44
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   F2   C3  
CONECT      F2     1 C2  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
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' H10A H10B  C20 
CONECT      C20    4 C10  H20  C30  C40 
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-
HETNAM   2 950 YL}-6-ISOBUTOXYBENZENOLATE
FORMUL      950    C18 H19 N4 O2 F1

RESIDUE   95A     91
CONECT      C50    3 C51  C55  C29 
CONECT      C51    3 C50  C52  H51 
CONECT      C52    3 C51  C53  H52 
CONECT      C53    3 C52  C54  H53 
CONECT      C54    3 C53  C55  C56 
CONECT      C55    3 C50  C54  N31 
CONECT      N31    3 C55  C32  H31 
CONECT      C32    3 N31  O33  C29 
CONECT      O33    1 C32 
CONECT      C56    3 C54  C57  C61 
CONECT      C57    3 C56  O13  C58 
CONECT      O13    2 C57  H13 
CONECT      C58    3 C57  C59  H58 
CONECT      C59    3 C58  C60  H59 
CONECT      C60    3 C59  C61  C14 
CONECT      C61    3 C56  C60  H61 
CONECT      C14    4 C60  C15 1H14 2H14 
CONECT      C15    4 C14  N41  C16  H15 
CONECT      N41    3 C15  C42  H41 
CONECT      C42    3 N41  C44  O43 
CONECT      C44    3 C42  C46  O45 
CONECT      C46    4 C44  C48  C47  H46 
CONECT      C48    4 C46 1H48 2H48 3H48 
CONECT      C47    4 C46  C49 1H47 2H47 
CONECT      C49    4 C47 1H49 2H49 3H49 
CONECT      O45    1 C44 
CONECT      O43    1 C42 
CONECT      C16    3 C15  N18  O17 
CONECT      N18    3 C16  C19  H18 
CONECT      C19    4 N18  C24  C20  H19 
CONECT      C24    3 C19  N26  O25 
CONECT      N26    3 C24  C27  H26 
CONECT      C27    4 N26  C35  C28  H27 
CONECT      C35    3 C27  O37  N36 
CONECT      O37    1 C35 
CONECT      N36    3 C35  C38  H36 
CONECT      C38    4 N36  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      C28    4 C27  O34  C29  H28 
CONECT      O34    2 C28  H34 
CONECT      C29    4 C50  C32  C28  O30 
CONECT      O30    2 C29  H30 
CONECT      O25    1 C24 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  N23  O22  H21 
CONECT      N23    3 C21 1H23 2H23 
CONECT      O22    2 C21  H22 
CONECT      O17    1 C16 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT      H22    1 O22 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT      H19    1 C19 
CONECT      H18    1 N18 
CONECT      H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H41    1 N41 
CONECT      H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT      H59    1 C59 
CONECT      H58    1 C58 
CONECT      H61    1 C61 
CONECT      H53    1 C53 
CONECT      H52    1 C52 
CONECT      H51    1 C51 
CONECT      H13    1 O13 
CONECT      H30    1 O30 
CONECT      H31    1 N31 
CONECT      H28    1 C28 
CONECT      H34    1 O34 
CONECT      H27    1 C27 
CONECT      H26    1 N26 
CONECT      H36    1 N36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
END
HET    95A             91
HETSYN     95A A NATURAL PROTEOSOME INHIBITOR FROM APIOSPORA MONTAGNEI
HETNAM     95A TMC-95A
FORMUL      95A    C33 H42 N6 O10

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 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  C18  C19 
CONECT      C17    3 C8   C12  C16 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      C21    4 C13 1H21 2H21 3H21 
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 2HO2 
CONECT      O23    1 C23 
CONECT      O71    1 C7  
CONECT      O72    2 C7  7HO2 
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      HN6    1 N6  
CONECT     2HO2    1 O22 
CONECT     7HO2    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,-
HETNAM   2 961 TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      961    C23 H26 N1 O4 F1

RESIDUE   964     58
CONECT      O31    1 C29 
CONECT      C1     4 C2  1H1  2H1  3H1  
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 1H18 2H18 
CONECT      C19    4 C18  C13 1H19 2H19 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C13 1H15 2H15 
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  1H10 2H10 
CONECT      C9     4 C10  S8  1H9  2H9  
CONECT      S7     2 C6   S8  
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 S7   C5  1H6  2H6  
CONECT      S8     2 C9   S7  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H4     1 N4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 N11 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 N20 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H30    1 O30 
END
HET    964             58
HETSYN     964 SP7343-SP7964
HETNAM     964 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-
HETNAM   2 964 ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-
HETNAM   3 964 CARBOXYLIC ACID
FORMUL      964    C19 H27 N5 O5 S2

RESIDUE   965     74
CONECT      O37    2 H37  C35 
CONECT      C35    3 O37  O36  C34 
CONECT      O36    1 C35 
CONECT      C34    4 C35 1H34 2H34  C32 
CONECT      C32    3 C34  C31  C33 
CONECT      C31    3 C32  H31  C30 
CONECT      C30    3 C31  H30  C29 
CONECT      C29    3 C30  H29  C28 
CONECT      C28    3 C29  O27  C33 
CONECT      O27    2 C28  C26 
CONECT      C26    4 O27 1H26 2H26  C25 
CONECT      C25    4 C26 1H25 2H25  C17 
CONECT      C17    4 C25 1H17 2H17  N09 
CONECT      N09    3 C17  C16  C08 
CONECT      C16    4 N09 1H16 2H16  C18 
CONECT      C18    3 C16  C23  C19 
CONECT      C23    3 C18  H23  C22 
CONECT      C22    3 C23  H22  C21 
CONECT      C21    3 C22  H21  C20 
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 1H08 2H08  C07 
CONECT      C07    4 C08  H07  C01  C10 
CONECT      C01    3 C07  C02  C06 
CONECT      C02    3 C01  H02  C03 
CONECT      C03    3 C02  H03  C04 
CONECT      C04    3 C03  H04  C05 
CONECT      C05    3 C04  H05  C06 
CONECT      C06    3 C01  C05  H06 
CONECT      C10    4 C07  H10  C15  C11 
CONECT      C15    3 C10  H15  C14 
CONECT      C14    3 C15  H14  C13 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C13  H12  C11 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C33    3 C32  C28  H33 
CONECT      H37    1 O37 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT     1H08    1 C08 
CONECT     2H08    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      H10    1 C10 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H33    1 C33 
END
HET    965             74
HETNAM     965 (3-{3-[[2-CHLORO-3-(TRIFLUOROMETHYL)BENZYL](2,2-
HETNAM   2 965 DIPHENYLETHYL)AMINO]PROPOXY}PHENYL)ACETIC ACID
FORMUL      965    C33 H33 N1 O3 CL1 F3

RESIDUE   968     39
CONECT      O21    2 H21  C20 
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  H24  C25 
CONECT      C25    3 C24  H25  C26 
CONECT      C26    3 C25  H26  C27 
CONECT      C27    3 C26  H27  C28 
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  H12  C11 
CONECT      C11    3 C12  H11  C10 
CONECT      C10    3 C11  H10  C3  
CONECT      C3     3 C10  C2   C4  
CONECT      C2     3 C3   H2   C1  
CONECT      C1     3 C2   H1   C6  
CONECT      C6     3 C1   O36  C5  
CONECT      O36    2 C6   H36 
CONECT      C5     3 C6   H5   C4  
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 
xxCONECT      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
HETNAM   2 968 ACID
FORMUL      968    C19 H13 N1 O6

RESIDUE   972     44
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3  CL2  
CONECT     CL2     1 C2  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
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' H10A H10B  C20 
CONECT      C20    4 C10  H20  C30  C40 
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-
HETNAM   2 972 YL}-6-ISOBUTOXYBENZENOLATE
FORMUL      972    C18 H19 N4 O2 CL1

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   C10  C5  
CONECT      C5     3 C4   C7   C6  
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  O3   C14 
CONECT      C14    3 C13  C16  C15 
CONECT      C15    3 C14  O2   O1  
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 CL1   C20 
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-
HETNAM   2 973 NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE
FORMUL      973    C21 H13 O3 CL1

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 1H12 2H12 
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 1H32 2H32 
CONECT      C33    4 C32  C34  C37  H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 N31  C35 1H36 2H36 
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 1H30 2H30 3H30 
CONECT      N22    2 C27  C29 
CONECT      C28    3 N21  C29  H28 
CONECT      C29    3 N22  C28  H29 
CONECT      HN5    1 N5  
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     HO11    1 O11 
CONECT     HN11    1 N11 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H33    1 C33 
xxCONECT     HO31    1 O31 
END
HET    974             68
HETSYN     974 ZK-806974
HETNAM     974 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-
HETNAM   2 974 (4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY]
HETNAM   3 974 PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID
FORMUL      974    C28 H27 N6 O5 F2 1+

RESIDUE   977     23
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     3 N1   N9   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   C10 
CONECT      C5     3 C4   C7  BR6  
CONECT     BR6     1 C5  
CONECT      C7     3 C5   O8   N9  
CONECT      O8     2 C7   HO8 
CONECT      N9     2 C2   C7  
CONECT      C10    3 C4   C15  C11 
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      HO8    1 O8  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    977             23
HETNAM     977 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL
FORMUL      977    C10 H8 N3 O1 BR1

RESIDUE   979     55
CONECT      C1     3 N6   N2   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 1H12 2H12 
CONECT      C13    4 C12  N16 1H13 2H13 
CONECT      N16    3 C13  C7   C2  
CONECT      C33    3 C10  C38  C34 
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 1H2  2H2  
CONECT      C7     4 N16  C15  H2   H7  
CONECT      C11    4 C2   N1  1H11 2H11 
CONECT      C15    4 C7   N1   H3   H15 
CONECT      N1     3 C11  C15  HN1 
CONECT      H1     1 C1  
CONECT     HN11    1 N11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H2     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    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]
HETNAM   2 979 PYRIMIDIN-4-AMINE
FORMUL      979    C24 H25 N5 O1

RESIDUE   982     24
CONECT      C1     3 C6   HC1  C2  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  N1  
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  C13  C12 
CONECT      C12    3 C6   C11  O15 
CONECT      C13    3 C11  O21  O14 
CONECT      O14    1 C13 
CONECT      O15    2 C12  C16 
CONECT      C16    4 O15 1H16 2H16  C17 
CONECT      C17    3 C16  O20  O22 
CONECT      O20    1 C17 
CONECT      O21    2 C13  H21 
CONECT      O22    2 C17  H22 
xxCONECT      H21    1 O21 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
xxCONECT      H22    1 O22 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
END
HET    982             24
HETNAM     982 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC
HETNAM   2 982 ACID
FORMUL      982    C10 H7 N1 O5 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  1HC6 2HC6 
CONECT      C7     4 C6   C10 1HC7 2HC7 
CONECT      C10    4 C7  1H10 2H10 3H10 
CONECT      C16    4 C2   C17  C21  H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  N19 1H18 2H18 
CONECT      N19    3 C18  C20  C31 
CONECT      C20    4 N19  C21 1H20 2H20 
CONECT      C21    4 C16  C20 1H21 2H21 
CONECT      C31    4 N19 1H31 2H31 3H31 
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 1H56 2H56 
CONECT      C57    4 C55  C56 1H57 2H57 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H37    1 C37 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT      H55    1 C55 
CONECT      H54    1 N54 
CONECT      H48    1 C48 
CONECT      H47    1 C47 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    984             63
HETNAM     984 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-
HETNAM   2 984 PIPERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-
HETNAM   3 984 2-YL}AMINE
FORMUL      984    C25 H30 N6 CL2

RESIDUE   989     70
CONECT      O22    2 H22  C21 
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  H28  C27 
CONECT      C27    3 C28  H27  C26 
CONECT      C26    3 C27  H26  C25 
CONECT      C25    3 C26  H25  C24 
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  H9   C8  
CONECT      C8     3 C9   H8   C7  
CONECT      C7     3 C8   C3   C36 
CONECT      C3     3 C7   C4   C2  
CONECT      C4     3 C10  C3   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C1  
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C3   C1   H2  
CONECT      C36    4 C7  1H36 2H36  C37 
CONECT      C37    4 C36  H37  N41  C40 
CONECT      N41    3 C37  H41  C61 
CONECT      C61    3 N41  O66  C62 
CONECT      O66    1 C61 
CONECT      C62    4 C61 1H62 2H62 3H62 
CONECT      C40    3 C37  O43  N44 
CONECT      O43    1 C40 
CONECT      N44    3 C40  H44  C45 
CONECT      C45    4 N44 1H45 2H45  C46 
CONECT      C46    4 C45 1H46 2H46  C49 
CONECT      C49    4 C46 1H49 2H49  C52 
CONECT      C52    4 C49 1H52 2H52  C55 
CONECT      C55    4 C52 1H55 2H55 3H55 
CONECT      H22    1 O22 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
xxCONECT      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     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H37    1 C37 
CONECT      H41    1 N41 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT      H44    1 N44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     3H55    1 C55 
END
HET    989             70
HETSYN     989 COMPOUND 12, N-ACETYL-4-[(CARBOXYCARBONYL)(2-
HETSYN   2 989 CARBOXYPHENYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE
HETNAM     989 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-
HETNAM   2 989 NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID
FORMUL      989    C29 H31 N3 O7

RESIDUE   991     46
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3  CL2  
CONECT     CL2     1 C2  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      CN4    3 C5  HCN4  C8  
CONECT      C8     3 N3   CN4  C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  O5'  C6' 
CONECT      O5'    2 C5' C2'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    4C2'' C5''  H1A  H1B 
CONECT     C2''    4 O5' C1'' C3''  H2A 
CONECT     C3''    4C2'' C4''  H3A  H3B 
CONECT     C4''    4C3'' C5''  H4A  H4B 
CONECT     C5''    4C1'' C4''  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      H2A    1C2'' 
CONECT      H3A    1C3'' 
CONECT      H3B    1C3'' 
CONECT      H4A    1C4'' 
CONECT      H4B    1C4'' 
CONECT      H5A    1C5'' 
CONECT      H5B    1C5'' 
CONECT      H1A    1C1'' 
CONECT      H1B    1C1'' 
END
HET    991             46
HETSYN     991 CRA_10991
HETNAM     991 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-
HETNAM   2 991 (CYCLOPENTYLOXY)BENZENOLATE
FORMUL      991    C20 H20 N3 O2 CL1

RESIDUE   994     54
CONECT      C1     3 O22  C6   C2  
CONECT      C2     3 C1   O27  C3  
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   N15  N11 
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 1H18 2H18 3H18 
CONECT      O22    2 C1   C23 
CONECT      C23    4 O22 1H23 2H23 3H23 
CONECT      O27    2 C2   C28 
CONECT      C28    4 O27 1H28 2H28 3H28 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    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)-
HETNAM   2 994 1,3,5-TRIAZIN-2-AMINE
FORMUL      994    C23 H22 N6 O3

RESIDUE   995     66
CONECT      CX     3 CY   OX   CZ  
CONECT      CY     4 CX   N2   C6   HY  
CONECT      CZ     3 CX   N1   S1  
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  1H6  2H6  
CONECT      C7     4 C6   C19 1H7  2H7  
CONECT      N2     3 CY   C8   HN2 
CONECT      C8     3 N2   C9   O3  
CONECT      C9     4 C8   N3   C10  H9  
CONECT      C10    4 C9   C11  C12  H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      N3     3 C9   C13  HN3 
CONECT      C13    3 N3   C14  O2  
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  C18  H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      O2     1 C13 
CONECT      O3     1 C8  
CONECT      C19    4 C7   N4  1H19 2H19 
CONECT      N4     3 C19  C20  HN4 
CONECT      C20    4 N4   N5   N6   H20 
CONECT      N5     3 C20 1HN5 2HN5 
CONECT      N6     3 C20 1HN6 2HN6 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HN3    1 N3  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN2    1 N2  
CONECT      HY     1 CY  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HN4    1 N4  
CONECT      H20    1 C20 
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    995             66
HETNAM     995 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-
HETNAM   2 995 CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE
FORMUL      995    C20 H36 N6 O3 S1

RESIDUE   997     81
CONECT      C1     3 C4   C2   C3  
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  C16  N15  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      HM1    1 CNM 
CONECT      HM2    1 CNM 
CONECT      HM3    1 CNM 
CONECT      H30    1 N30 
CONECT      HAA    1 C28 
CONECT      HB1    1 C31 
CONECT      HB2    1 C31 
CONECT      HB3    1 C31 
CONECT     HN22    1 N22 
CONECT      HTA    1 C20 
CONECT      HR1    1 C18 
CONECT      HR2    1 C18 
CONECT      HQ1    1 C19 
CONECT      HP1    1 C16 
CONECT      HP2    1 C16 
CONECT      HPA    1 C13 
CONECT      HN5    1 N5  
CONECT      H43    1 C2  
CONECT      HS1    1 C6  
CONECT      HS2    1 C6  
CONECT      HV1    1 C11 
CONECT      HV2    1 C11 
CONECT      HW1    1 C7  
CONECT      HW2    1 C7  
CONECT      H36    1 C8  
CONECT      H33    1 C12 
CONECT      H34    1 C9  
CONECT      H35    1 C4  
CONECT      HD1    1 C5  
CONECT      HE1    1 C14 
CONECT      HZ     1 C15 
CONECT      HE2    1 C21 
CONECT      HD2    1 C22 
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 
END
HET    997             81
HETSYN     997 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-
HETSYN   2 997 TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
HETNAM     997 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-
HETNAM   2 997 BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,
HETNAM   3 997 3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE
FORMUL      997    C31 H42 N4 O4

RESIDUE   998     70
CONECT      C1     3 C2   C3   C4  
CONECT      C2     4 C1   N5   H43  C6  
CONECT      C3     3 C1   C8   C7  
CONECT      C4     3 C1   C9   H35 
CONECT      N5     3 C2   H44  C10 
CONECT      C6     4 C2   C11  HS1  HS2 
CONECT      C7     4 C3   HW1  HW2  C11 
CONECT      C8     3 C3   H36  C12 
CONECT      C9     3 C4   C12  H34 
CONECT      C10    3 N5   O14  C13 
CONECT      C11    4 C6   C7   HV1  HV2 
CONECT      C12    3 C8   C9   H33 
CONECT      C13    4 C10  HPA  N15  C16 
CONECT      O14    1 C10 
CONECT      N15    3 C13  C17  C18 
CONECT      C16    4 C13  C19  HP1  HP2 
CONECT      C17    3 N15  O21  C20 
CONECT      C18    4 N15  HR1  HR2  C19 
CONECT      C19    4 C16  C18  HQ1  HQ2 
CONECT      C20    4 C17  HTA  N22  C23 
CONECT      O21    1 C17 
CONECT      N22    3 C20  H53  C24 
CONECT      C23    4 C20  C25  C26  C27 
CONECT      C24    3 N22  O29  C28 
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  HAA  N30  C31 
CONECT      O29    1 C24 
CONECT      N30    3 C28  H67  CNM 
CONECT      C31    4 C28  HB1  HB2  HB3 
CONECT      CNM    4 N30  HM1  HM2  HM3 
CONECT      H44    1 N5  
CONECT      HPA    1 C13 
CONECT      HTA    1 C20 
CONECT      H53    1 N22 
CONECT      HAA    1 C28 
CONECT      H67    1 N30 
CONECT      HM1    1 CNM 
CONECT      HM2    1 CNM 
CONECT      HM3    1 CNM 
CONECT      HB1    1 C31 
CONECT      HB2    1 C31 
CONECT      HB3    1 C31 
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      HR1    1 C18 
CONECT      HR2    1 C18 
CONECT      HQ1    1 C19 
CONECT      HQ2    1 C19 
CONECT      HP1    1 C16 
CONECT      HP2    1 C16 
CONECT      H43    1 C2  
CONECT      H36    1 C8  
CONECT      H33    1 C12 
CONECT      H34    1 C9  
CONECT      H35    1 C4  
CONECT      HW1    1 C7  
CONECT      HW2    1 C7  
CONECT      HV1    1 C11 
CONECT      HV2    1 C11 
CONECT      HS1    1 C6  
CONECT      HS2    1 C6  
END
HET    998             70
HETSYN     998 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-
HETSYN   2 998 BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-
HETSYN   3 998 TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE
HETNAM     998 N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-
HETNAM   2 998 TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
FORMUL      998    C25 H38 N4 O3

RESIDUE   9AC     24
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    2 C9   O16 
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  
END
HET    9AC             24
HETSYN     9AC 9-ACRIDINOYL
HETNAM     9AC 9-ACRIDINECARBONYL
FORMUL      9AC    C14 H8 N1 O1

RESIDUE   9AD     43
CONECT      C1     3 H1   C2   C11 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C12  CD1 
CONECT      C5     3 H5   C6   C14 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C13 
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  HD1  CD2 
CONECT      ND2    3 CD3  CD7  CD8 
CONECT      CD2    4 ND1 1HD2 2HD2  CD3 
CONECT      CD3    4 ND2  CD2 1HD3 2HD3 
CONECT      CD7    4 ND2 1HD7 2HD7 3HD7 
CONECT      CD8    4 ND2 1HD8 2HD8 3HD8 
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     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD7    1 CD7 
CONECT     2HD7    1 CD7 
CONECT     3HD7    1 CD7 
CONECT     1HD8    1 CD8 
CONECT     2HD8    1 CD8 
CONECT     3HD8    1 CD8 
END
HET    9AD             43
HETNAM     9AD 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-
HETNAM   2 9AD CARBOXAMIDE
FORMUL      9AD    C18 H20 N4 O1

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   O4   C5   H4  
CONECT      C5     4 C4   N5   C6   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  1H9  2H9  
CONECT      C10    3 N5   C11  O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
CONECT      O4     2 C4   HO4 
CONECT      O6     2 C2   C6  
CONECT      O7     2 C7   HO7 
CONECT      O8     2 C8   HO8 
CONECT      N9     3 C9  1HN9 2HN9 
CONECT      O10    1 C10 
CONECT     1HOB    1 O1B 
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      HO7    1 O7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    9AM             38
HETNAM     9AM 9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
FORMUL      9AM    C11 H18 N2 O7

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  1HN1 2HN1 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H8     1 C8  
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   9AR     37
CONECT      C1     3 C2   C6   C16 
CONECT      C2     3 C1   C3  1H2  
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 1H9  
CONECT      C10    3 C6   C9   N1  
CONECT      C11    3 C7   C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14  O6  
CONECT      C14    3 C8   C13  O1  
CONECT      C15    4 O2   O3  1H15 2H15 
CONECT      C16    3 C1   O4   O5  
CONECT      C17    4 O1  1H17 2H17 3H17 
CONECT      O1     2 C14  C17 
CONECT      O2     2 C3   C15 
CONECT      O3     2 C4   C15 
CONECT      O4     1 C16 
CONECT      O5     2 C16 1H5  
CONECT      O6     2 C13 1H6  
CONECT      O7     1 N1  
CONECT      O8     1 N1  
CONECT      N1     3 C10  O7   O8  
CONECT     1H2     1 C2  
CONECT     1H5     1 O5  
CONECT     1H6     1 O6  
CONECT     1H9     1 C9  
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    9AR             37
HETSYN     9AR 9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]
HETSYN   2 9AR DIOXOLE-5-CARBOXYLIC ACID
HETNAM     9AR 9-HYDROXY ARISTOLOCHIC ACID
FORMUL      9AR    C17 H11 N1 O8

RESIDUE   9CA     22
CONECT      C9A    3 C1   N9   C4A 
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      HN9    1 N9  
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    9CA             22
HETNAM     9CA 9H-CARBAZOLE
FORMUL      9CA    C12 H9 N1

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  1HN6 2HN6 
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     3 N7   C9   HC8 
CONECT      C9     3 C4   C8   HC9 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HC2    1 C2  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT      HN7    1 N7  
END
HET    9DA             16
HETNAM     9DA 9-DEAZAADENINE
FORMUL      9DA    C6 H6 N4

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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 C9   C5   N3  
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H9     1 C9  
END
HET    9DG             17
HETNAM     9DG 9-DEAZAGUANINE
FORMUL      9DG    C6 H6 N4 O1

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' 1H5' 2H5' 
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     1H5'    1 C5' 
CONECT     2H5'    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   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      H32    1 O32 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
CONECT      HC3    1 C3  
END
HET    9HP             33
HETNAM     9HP 9-(4-HYDROXYPHENYL)-2,7-PHENANTHROLINE
FORMUL      9HP    C18 H12 N2 O1

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      H8     1 C8  
CONECT      HN7    1 N7  
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      H9     1 C9  
END
HET    9HX             15
HETNAM     9HX 9-DEAZAHYPOXANTHINE
FORMUL      9HX    C6 H5 N3 O1

RESIDUE   9IN     94
CONECT      C4     3 C1   H4   O1  
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   N2   O2  
CONECT      O2     1 C5  
CONECT      N2     3 C5   C6   HN2 
CONECT      C6     4 N2   C7   H6   C8  
CONECT      C8     4 C6   H8   C9   C10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C7     3 C6   N3   O3  
CONECT      O3     1 C7  
CONECT      N3     3 C7   C11  HN3 
CONECT      C11    4 N3   C15  H11  C12 
CONECT      C12    4 C11  H12  C13  C14 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C15    3 C11  N4   O4  
CONECT      O4     1 C15 
CONECT      N4     3 C15  C16  HN4 
CONECT      C16    4 N4   C21  H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17  H18  C19  C20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C21    3 C16  N5   O5  
CONECT      O5     1 C21 
CONECT      N5     3 C21  C22  HN5 
CONECT      C22    4 N5   C28  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C28    4 C22  C29 1H28 2H28 
CONECT      C29    4 C28  C32  H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C30  N6  1H31 2H31 
CONECT      N6     3 C31  HN6  C32 
CONECT      C32    3 C29  N6   O8  
CONECT      O8     1 C32 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C24  O6   O7  
CONECT      O6     1 C25 
CONECT      O7     2 C25  C26 
CONECT      C26    4 O7  1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      HN6    1 N6  
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H22    1 C22 
CONECT      HN5    1 N5  
CONECT      H16    1 C16 
CONECT      HN4    1 N4  
CONECT      H11    1 C11 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      HN2    1 N2  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    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-
HETSYN   3 9IN METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-
HETSYN   4 9IN 2-ENOIC ACID ETHYL ESTER
HETNAM     9IN N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-
HETNAM   2 9IN OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D
HETNAM   3 9IN -LEUCINAMIDE
FORMUL      9IN    C32 H49 N5 O8

RESIDUE   9IP     41
CONECT      C1     4 O2  1H1  2H1  3H1  
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   C23  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C23  C14 
CONECT      C14    4 C13  N15 1H14 2H14 
CONECT      N15    3 C14  C16 HN15 
CONECT      C16    3 N15  C21  C17 
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 1H22 2H22 
CONECT      C23    3 C9   C13  H23 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     HN15    1 N15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT      H23    1 C23 
END
HET    9IP             41
HETNAM     9IP N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-
HETNAM   2 9IP DIAMINE
FORMUL      9IP    C18 H18 N4 O1

RESIDUE   9MG     19
CONECT      C1     4 N2  1H1  2H1  3H1  
CONECT      N2     3 C1   C3   C12 
CONECT      C3     3 N2   N4   H3  
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   C12  C6  
CONECT      C6     3 C5   O7   N8  
CONECT      O7     2 C6   HO7 
CONECT      N8     2 C6   C9  
CONECT      C9     3 N8   N11  N10 
CONECT      N10    3 C9  1H10 2H10 
CONECT      N11    2 C9   C12 
CONECT      C12    3 N2   C5   N11 
CONECT      HO7    1 O7  
CONECT      H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
END
HET    9MG             19
HETNAM     9MG 9-METHYLGUANINE
FORMUL      9MG    C6 H7 N5 O1

RESIDUE   9MR     44
CONECT      O2B    2 C2B HO2B 
CONECT      C2B    4 O2B  C1B  C3B  H2B 
CONECT      C3B    4 C2B  C4B  O3B  H3B 
CONECT      O3B    2 C3B HO3B 
CONECT      C4B    4 C3B  C5B  O4B  H4B 
CONECT      O4B    2 C4B HO4B 
CONECT      C5B    4 C4B  C6B  O5B  H5B 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
CONECT      O6B    2 C6B HO6B 
CONECT      O5B    2 C5B  C1B 
CONECT      C1B    4 C2B  O5B  O3A  H1B 
CONECT      O3A    2 C1B  C3A 
CONECT      C3A    4 O3A  C2A  C4A  H3A 
CONECT      C4A    4 C3A  C5M  O4A  H4A 
CONECT      O4A    2 C4A HO4A 
CONECT      C5M    4 C4A  N5A 1H5M 2H5M 
CONECT      N5A    3 C5M  C1A HN5A 
CONECT      C1A    4 N5A  C2A 1H1A 2H1A 
CONECT      C2A    4 C3A  C1A  C6A  H2A 
CONECT      C6A    4 C2A  O6A 1H6A 2H6A 
CONECT      O6A    2 C6A HO6A 
CONECT     HO2B    1 O2B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT     HO3B    1 O3B 
CONECT      H4B    1 C4B 
CONECT     HO4B    1 O4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     HO6B    1 O6B 
CONECT      H1B    1 C1B 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT     HO4A    1 O4A 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     HN5A    1 N5A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     HO6A    1 O6A 
END
HET    9MR             44
HETSYN     9MR CELLOBIOSE-LIKE ISOFAGOMINE
HETNAM     9MR (3R,4R,5R)-3-HYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-4-YL
HETNAM   2 9MR BETA-D-GLUCOPYRANOSIDE
FORMUL      9MR    C12 H23 N1 O8

RESIDUE   9OH     54
CONECT      C1     3 C2   O19  O20 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  O21 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    4 C11  C13  O22 1H12 
CONECT      C13    4 C12  C14  O22 1H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O19    1 C1  
CONECT      O20    2 C1  1H20 
CONECT      O21    2 C9  1H21 
CONECT      O22    2 C12  C13 
CONECT     1H20    1 O20 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H21    1 O21 
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    9OH             54
HETNAM     9OH (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID
FORMUL      9OH    C18 H32 O4

RESIDUE   9PP     33
CONECT      N9     3 C8   C4   C10 
CONECT      C8     3 N9   N7  1H8  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   C4  
CONECT      C6     3 C5   N6   N1  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C11    4 C10  C12  O13 1H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      O13    2 C11  C14 
CONECT      P      4 C14  O2P  O3P  O1P 
CONECT      C14    4 O13  P   1H14 2H14 
CONECT      O2P    1 P   
CONECT      O3P    1 P   
CONECT      O1P    1 P   
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    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   9TA     58
CONECT      C1     3 C2   C13  N15 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C14  N22 
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  O9  
CONECT      O9     1 C9  
CONECT      C10    3 C11  C14  O10 
CONECT      O10    1 C10 
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      N15    3 C1   C16  H15 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      C17    4 C16  N18 1H17 2H17 
CONECT      N18    3 C17  C19  H18 
CONECT      C19    4 N18  C20 1H19 2H19 
CONECT      C20    4 C19  O21 1H20 2H20 
CONECT      O21    2 C20  H21 
CONECT      N22    3 C4   C23  H22 
CONECT      C23    4 N22  C24 1H23 2H23 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      N25    3 C24  C26  H25 
CONECT      C26    4 N25  C27 1H26 2H26 
CONECT      C27    4 C26  O28 1H27 2H27 
CONECT      O28    2 C27  H28 
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      H15    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 O21 
CONECT      H22    1 N22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 N25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 O28 
END
HET    9TA             58
HETNAM     9TA 1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-
HETNAM   2 9TA ANTHRAQUINONE
FORMUL      9TA    C22 H28 N4 O4

RESIDUE   A       37
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT      H3T    1 O3* 
END
HET    A               37
HETNAM     A   ADENOSINE-5'-MONOPHOSPHATE
FORMUL      A      C10 H14 N5 O7 P1

RESIDUE   A12     44
CONECT      PB     4 O1B  O2B  O3B  C3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   HXT 
CONECT      PA     4 O1A  O2A  C3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      C3A    4 PB   PA  1H3A 2H3A 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT      HXT    1 O3B 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
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   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 O4 CL2

RESIDUE   A1A     83
CONECT      C23    3 C28  C24  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 C38  C34  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 1H32 2H32 
CONECT      C7     4 O8  1H7C 2H7C 3H7C 
CONECT      C4     4 C1   N24 1H4C 2H4C 
CONECT      O3     1 C30 
CONECT      N1     3 C41  C30  H1  
CONECT      C22    4 C23  C1  1H22 2H22 
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 1H58 2H58 
CONECT      C41    4 N1   C42  C45  H41 
CONECT      C42    4 C41  C44  C43  H42 
CONECT      C43    4 C42 1H43 2H43 3H43 
CONECT      C1     4 C4   C22  O6   C10 
CONECT      C44    4 C42 1H44 2H44 3H44 
CONECT      C45    3 C41  O46  N47 
CONECT      N24    3 C32  C4   N47 
CONECT      O46    1 C45 
CONECT      N47    3 C45  N24  H47 
CONECT      H28    1 C28 
CONECT      H24    1 C24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H38    1 C38 
CONECT      H34    1 C34 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H6     1 O6  
CONECT      H1     1 N1  
CONECT      H41    1 C41 
CONECT      H12    1 N12 
CONECT      H51    1 C51 
CONECT      H59    1 C59 
CONECT      H53    1 C53 
CONECT      H56    1 C56 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT      H54    1 C54 
CONECT      H55    1 C55 
CONECT      H60    1 O60 
CONECT      H42    1 C42 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      H47    1 N47 
END
HET    A1A             83
HETNAM     A1A 6-AMINO HEXANOIC ACID
FORMUL      A1A    C33 H40 N4 O6

RESIDUE   A1E     81
CONECT      C1     4 C2   C6  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   N12  H3  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   C6   N10 
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     3 C4   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   O11  N10 
CONECT      N10    3 C5   C9   H10 
CONECT      O11    1 C9  
CONECT      N12    3 C3   C13  H12 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  N23 1H22 2H22 
CONECT      N23    3 C22  C24  H23 
CONECT      C24    3 N23  C29  C25 
CONECT      C25    3 C24  C30  C26 
CONECT      C26    3 C25  N27  C33 
CONECT      N27    2 C26  C28 
CONECT      C28    3 N27  C34  C29 
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 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C29  C36 1H37 2H37 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H10    1 N10 
CONECT      H12    1 N12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 N23 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
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-
HETSYN   3 A1E DIAMINODECANE; (R)-TACRINE(10)-HUPYRIDONE
HETNAM     A1E (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)
HETNAM   2 A1E DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE
FORMUL      A1E    C32 H44 N4 O1

RESIDUE   A1P     34
CONECT      P      3 O1P  O2P  O5* 
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  1H2N 2H2N 
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* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H6     1 C6  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      HA     1 O3* 
xxCONECT      H2P    1 O2P 
END
HET    A1P             34
HETNAM     A1P 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-
HETNAM   2 A1P ERYTHRO-PENTOFURANOSYL}-9H-PURIN-2-AMINE
FORMUL      A1P    C10 H13 N5 O5 P1

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  1HN6 2HN6 
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      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* HO2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* HO3* 
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  HO2A 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O2B  O1B  O5N 
CONECT      O1B    2 PB  HO1B 
CONECT      O2B    1 PB  
CONECT      O5N    2 PB   C5N 
CONECT      C5N    4 O5N  C4N 1H5N 2H5N 
CONECT      N4N    3 C4N  C1N HN4N 
CONECT      C1N    4 N4N  C2N 1H1N 2H1N 
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     1HN6    1 N6  
CONECT     2HN6    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2A    1 O2A 
CONECT     HO1B    1 O1B 
CONECT     1H5N    1 C5N 
CONECT     2H5N    1 C5N 
CONECT     HN4N    1 N4N 
CONECT     1H1N    1 C1N 
CONECT     2H1N    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-
HETNAM   2 A1R 2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)
HETNAM   3 A1R PHOSPHORYL]ADENOSINE
FORMUL      A1R    C15 H24 N6 O12 P2

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 1H38 2H38 
CONECT      C40    4 C38  C43 1H40 2H40 
CONECT      C43    4 C40  C46 1H43 2H43 
CONECT      C46    4 C43  C48 1H46 2H46 
CONECT      C48    4 C46 1H48 2H48 3H48 
CONECT      C33    3 C36  N29  H33 
CONECT      N29    2 C26  C33 
CONECT      N22    3 C23  C21  C24 
CONECT      C24    4 N22  C28  C27  H24 
CONECT      C28    4 C24  C32 1H28 2H28 
CONECT      C32    4 C28  N35 1H32 2H32 
CONECT      N35    3 C32  C37  C31 
CONECT      C37    4 N35  C39 1H37 2H37 
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 1H31 2H31 
CONECT      C27    4 C24  C31 1H27 2H27 
CONECT      C21    4 N22  C20 1H21 2H21 
CONECT      C20    3 C21  C19  C18 
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   C5   C6  
CONECT      C6     4 N3   C10 1H6  2H6  
CONECT      C10    4 C6   C13 1H10 2H10 
CONECT      C13    4 C10  C9  1H13 2H13 
CONECT      C9     4 C13  C5  1H9  2H9  
CONECT      C5     4 N3   C9  1H5  2H5  
CONECT      H30    1 C30 
CONECT      H34    1 C34 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT      H33    1 C33 
CONECT      H24    1 C24 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H42    1 C42 
CONECT      H45    1 C45 
CONECT      H47    1 C47 
CONECT      H44    1 C44 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H21    1 C21 
CONECT     2H21    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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
END
HET    A1T             97
HETNAM     A1T 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]
HETNAM   2 A1T METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]
HETNAM   3 A1T PYRIDINE-2-CARBOXAMIDE
FORMUL      A1T    C41 H49 N5 O2

RESIDUE   A23     39
CONECT      PC     4 O1C  O2C  O3*  O2* 
CONECT      O1C    1 PC  
CONECT      O2C    2 PC  2HOC 
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
xxCONECT     2HOC    1 O2C 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
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  1H1  
CONECT      O1     2 C1   C1' 
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2  1HO2 
CONECT      C3     4 C2   O3   C4  1H3  
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3   O4   C5  1H4  
CONECT      O4     2 C4  1HO4 
CONECT      C5     4 C4   O5   C6  1H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6  1HO  
CONECT      C1'    3 O1   C2'  C6' 
CONECT      C2'    3 C1'  C3' 1H2' 
CONECT      C3'    3 C2'  C4'  N1' 
CONECT      C4'    3 C3'  C5' 1H4' 
CONECT      C5'    3 C4'  C6'  C7' 
CONECT      C6'    3 C1'  C5' 1H6' 
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* 1HN2 
CONECT      O1*    2 C2*  C6* 
CONECT      C2*    4 O1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  N4* 1H3* 2H3* 
CONECT      N4*    3 C3*  C5*  C7* 
CONECT      C5*    4 N4*  C6* 1H5* 2H5* 
CONECT      C6*    4 O1*  C5* 1H6* 2H6* 
CONECT      C7*    4 N4*  C8* 1H7* 2H7* 
CONECT      C8*    4 N2'  C7* 1H8* 2H8* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     1HN2    1 N2' 
CONECT     1H4'    1 C4' 
CONECT     1H2'    1 C2' 
CONECT     1H6'    1 C6' 
CONECT     1H2     1 C2  
CONECT     1HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HO     1 O6  
CONECT     1H1     1 C1  
END
HET    A24             59
HETSYN     A24 BMSC-0011
HETNAM     A24 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)
HETNAM   2 A24 PHENYL)-GALACTOPYRANOSIDE
FORMUL      A24    C19 H27 N3 O10

RESIDUE   A26     30
CONECT      C1     3 C2   C6  1H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4   C11 
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
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 1HN1 
CONECT      C16    3 N15  C17  O25 
CONECT      C17    4 C16  C18  C19  H17 
CONECT      C18    2 C17  N26 
CONECT      C19    4 C17  O20  C21  H19 
CONECT      O20    2 C19 HO20 
CONECT      C21    4 C19 1H21 2H21 3H21 
CONECT      O25    1 C16 
CONECT      N26    1 C18 
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1HN1    1 N15 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     HO20    1 O20 
END
HET    A26             30
HETSYN     A26 ANTIPROLIFERATIVE AGENT A771726
HETNAM     A26 2-CYANO-3-HYDROXY-N-(4-TRIFLUOROMETHYL-PHENYL)-
HETNAM   2 A26 BUTYRAMIDE
FORMUL      A26    C12 H11 N2 O2 F3

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  1H6  2H6  
CONECT      C4     3 C5   C7   C3  
CONECT      C7     3 C8   C4   H7  
CONECT      C3     4 C4   C2   N12  H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C6   C2  1H1  2H1  
CONECT      N12    3 C3   C13  H12 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  N23 1H22 2H22 
CONECT      N23    3 C22  C24  H23 
CONECT      C24    3 N23  C29  C25 
CONECT      C25    3 C24  C30  C26 
CONECT      C30    4 C25  C31 1H30 2H30 
CONECT      C26    3 C25  N27  C33 
CONECT      C33    4 C26  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    4 C30  C32 1H31 2H31 
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      H7     1 C7  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H10    1 N10 
CONECT      H12    1 N12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 N23 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
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-
HETSYN   3 A2E DIAMINODECANE; (S)-TACRINE(10)-HUPYRIDONE
HETNAM     A2E (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)
HETNAM   2 A2E DECYL]AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE
FORMUL      A2E    C32 H44 N4 O1

RESIDUE   A2G     30
CONECT      C1     4 C2   O    O1   H1  
CONECT      C2     4 C1   C3   H2   N2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      C5     4 C4   C6   H5   O   
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   O7   N2  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      O      2 C1   C5  
CONECT      O1     2 C1   HO1 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O6     2 C6   HO6 
CONECT      O7     1 C7  
CONECT      N2     3 C2   C7   HN2 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    A2G             30
HETNAM     A2G N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE
FORMUL      A2G    C8 H15 N1 O6

RESIDUE   A2L     47
CONECT      O2*    22HO*  C2* 
CONECT      C2*    4 O2*  H2*  C1*  C3* 
CONECT      C1*    4 C2*  H1*  O4*  N9  
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 O4*  H4*  C5*  C3* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O2P    2 P   2HOP 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  CA* 
CONECT      CA*    4 O3* 1HA* 2HA*  CB* 
CONECT      CB*    4 CA* 1HB* 2HB*  OC* 
CONECT      OC*    2 CB*  CD* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
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   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1H6  2H6  
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H3*    1 C3* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     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      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  CM* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      CM*    4 O2* 1HM* 2HM* 3HM* 
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT      H3T    1 O3* 
CONECT     1HM*    1 CM* 
CONECT     2HM*    1 CM* 
CONECT     3HM*    1 CM* 
END
HET    A2M             40
HETNAM     A2M 2'-O-METHYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      A2M    C11 H16 N5 O7 P1

RESIDUE   A2P     42
CONECT      P1     4 O1P  O2P  O3P  O2* 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      P2     4 O4P  O5P  O6P  O5* 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT      O5*    2 P2   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    A2P             42
HETNAM     A2P ADENOSINE-2'-5'-DIPHOSPHATE
FORMUL      A2P    C10 H15 N5 O10 P2

RESIDUE   A2T     88
CONECT      O22    1 C20 
CONECT      C20    3 O22  C23  N19 
CONECT      C23    3 C20  C26  C27 
CONECT      C27    3 C23  C31  H27 
CONECT      C31    3 C27  C33  H31 
CONECT      C33    3 C31  C30  C35 
CONECT      C35    4 C33  C37 1H35 2H35 
CONECT      C37    4 C35  C39 1H37 2H37 
CONECT      C39    4 C37  C42 1H39 2H39 
CONECT      C42    4 C39  C43 1H42 2H42 
CONECT      C43    4 C42 1H43 2H43 3H43 
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 1H25 2H25 
CONECT      C29    4 C25  N32 1H29 2H29 
CONECT      N32    3 C29  C34  C28 
CONECT      C34    4 N32  C36 1H34 2H34 
CONECT      C36    4 C34  C38 1H36 2H36 
CONECT      C38    4 C36  C40  C41  H38 
CONECT      C41    4 C38 1H41 2H41 3H41 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      C28    4 N32  C24 1H28 2H28 
CONECT      C24    4 C21  C28 1H24 2H24 
CONECT      C18    4 N19  C17 1H18 2H18 
CONECT      C17    3 C18  C16  C15 
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 1H45 2H45 3H45 
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     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      H30    1 C30 
CONECT      H26    1 C26 
CONECT      H21    1 C21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H38    1 C38 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H14    1 C14 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    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-
HETNAM   2 A2T [METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE
FORMUL      A2T    C35 H48 N4 O1

RESIDUE   A32     62
CONECT      C1     4 O1   C2   O5  1H1  
CONECT      O1     2 C1   C1' 
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2  1HO2 
CONECT      C3     4 C2   O3   C4  1H3  
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3   O4   C5  1H4  
CONECT      O4     2 C4  1HO4 
CONECT      C5     4 C4   O5   C6  1H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6  1HO  
CONECT      C1'    3 O1   C2'  C6' 
CONECT      C2'    3 C1'  C3' 1H2' 
CONECT      C3'    3 C2'  C4'  N1' 
CONECT      C4'    3 C3'  C5' 1H4' 
CONECT      C5'    3 C4'  C6'  C7' 
CONECT      C6'    3 C1'  C5' 1H6' 
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* 1HN2 
CONECT      O1*    2 C2*  C6* 
CONECT      C2*    4 O1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  N4* 1H3* 2H3* 
CONECT      N4*    3 C3*  C5*  C7* 
CONECT      C5*    4 N4*  C6* 1H5* 2H5* 
CONECT      C6*    4 O1*  C5* 1H6* 2H6* 
CONECT      C7*    4 N4*  C8* 1H7* 2H7* 
CONECT      C8*    4 C7*  C9* 1H8* 2H8* 
CONECT      C9*    4 N2'  C8* 1H9* 2H9* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     1HN2    1 N2' 
CONECT     1H4'    1 C4' 
CONECT     1H2'    1 C2' 
CONECT     1H6'    1 C6' 
CONECT     1H2     1 C2  
CONECT     1HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HO     1 O6  
CONECT     1H1     1 C1  
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
END
HET    A32             62
HETSYN     A32 BMSC-0010
HETNAM     A32 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)
HETNAM   2 A32 PHENYL)-GALACTOPYRANOSIDE
FORMUL      A32    C20 H29 N3 O10

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 C1*  C8   C4  
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 N1   C5   N6  
CONECT      C11    4 N6  1H11 2H11 3H11 
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 C3*  C1* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H8     1 C8  
CONECT      H6     1 N6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H2     1 C2  
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
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   N3   N2  
CONECT      C4     3 N3   C5   N9  
CONECT      C5     3 C4   C6   N7  
CONECT      C6     3 N1   C5   N6  
CONECT      C8     3 N7   N9   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  1H6N 2H6N 
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* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9   O4*  C2*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  HA  
CONECT      O3P    2 P    H3P 
CONECT      CH2    4 N2  1HH2 2HH2 3HH2 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      HA     1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H2     1 N2  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H8     1 C8  
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     3HH2    1 CH2 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    A35             41
HETNAM     A35 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A35    C11 H17 N6 O6 P1

RESIDUE   A37     29
CONECT      C      3 C2   C6   H   
CONECT      C2     3 C    C3   H2  
CONECT      C3     3 C2  CL2   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   S   
CONECT      C6     3 C    C5  CL3  
CONECT      S      4 C5   O9   O    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  C17 CL1  
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)
HETNAM   2 A37 BENZENESULFONAMIDE
FORMUL      A37    C13 H7 N2 O3 CL3 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* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1H6N 2H6N 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H7     1 N7  
CONECT     1H6N    1 N6  
CONECT     2H6N    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* 1H5* 2H5* 
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  1H6N 2H6N 
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* 1HH3 2HH3 3HH3 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     3HH3    1 CH3 
CONECT      H8     1 C8  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H2     1 C2  
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
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  H8A  N7A 
CONECT      N9A    3 C8A  C1*  C4A 
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  H2A  N1A 
CONECT      N1A    2 C2A  C6A 
CONECT      C6A    3 C5A  N1A  N6A 
CONECT      N6A    3 C6A 1HN6 2HN6 
CONECT      P      4 O6*  O1P  O1   O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O6*    2 P    C5* 
CONECT      C5*    4 O6*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O5*  C3*  H4* 
CONECT      O5*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  H3*  C2* 
CONECT      O3*    2 C3*  H1  
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C1*    4 N9A  O5*  C2*  H1* 
CONECT      O1     2 P    HO1 
CONECT      H1     1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      HO1    1 O1  
xxCONECT      H2P    1 O2P 
CONECT      H8A    1 C8A 
CONECT      H2A    1 C2A 
CONECT     1HN6    1 N6A 
CONECT     2HN6    1 N6A 
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    31HAA 2HAA  CAE 
CONECT      CAE    3 CAA  HAE  CAG 
CONECT      CAG    4 CAE  HAG  CAF  NAB 
CONECT      CAF    3 CAG  OAD  OAC 
CONECT      OAD    1 CAF 
CONECT      OAC    1 CAF 
CONECT      NAB    4 CAG 1HAB 2HAB 3HAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT      HAE    1 CAE 
CONECT      HAG    1 CAG 
CONECT     1HAB    1 NAB 
CONECT     2HAB    1 NAB 
CONECT     3HAB    1 NAB 
END
HET    A3B             14
HETSYN     A3B 2-AMMONIOBUT-3-ENOATE, 2-AMINO-3-BUTENOATE
HETNAM     A3B D-VINYLGLYCINE
FORMUL      A3B    C4 H7 N1 O2

RESIDUE   A3D     72
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NC8  
CONECT     NO7     1NC7  
CONECT     NC8     4NC7  NH81 NH82 NH83 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH81    1NC8  
CONECT     NH82    1NC8  
CONECT     NH83    1NC8  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
END
HET    A3D             72
HETNAM     A3D 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
FORMUL      A3D    C22 H28 N6 O14 P2

RESIDUE   A3M     30
CONECT      C1     4 C2   C5  1HC1 2HC1 
CONECT      C2     4 C1   N3  1HC2 2HC2 
CONECT      N3     3 C2   C4   C14 
CONECT      C4     4 N3   C5  1HC4 2HC4 
CONECT      C5     4 C1   C4  1HC5 2HC5 
CONECT      C14    3 N3   C15  O18 
CONECT      C15    4 C14  C16  N19  H15 
CONECT      C16    4 C15  C17  C26  H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      O18    1 C14 
CONECT      N19    3 C15 1H19 2H19 
CONECT      C26    4 C16 1H26 2H26 3H26 
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    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   A3P     42
CONECT      P1     4 O1P  O2P  O3P  O3* 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      P2     4 O4P  O5P  O6P  O5* 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT      O5*    2 P2   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO2    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    A3P             42
HETNAM     A3P ADENOSINE-3'-5'-DIPHOSPHATE
FORMUL      A3P    C10 H15 N5 O10 P2

RESIDUE   A3S     44
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  H1  
CONECT      C3'    4 C4'  C2'  H3'  N8  
CONECT      N8     3 C3'  HN8  C   
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   OG  
CONECT      OG     2 CB   HOG 
CONECT      C      3 N8   CA   O   
CONECT      O      1 C   
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2'    1 C2' 
CONECT      H1     1 O2' 
CONECT      H3'    1 C3' 
CONECT      HN8    1 N8  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     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   A40     41
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   N3   N2  
CONECT      C4     3 N3   C5   N9  
CONECT      C5     3 C4   C6   N7  
CONECT      C6     3 N1   C5   N6  
CONECT      C8     3 N7   N9   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  1H6N 2H6N 
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* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9   O4*  C2*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  HA  
CONECT      O3P    2 P    H3P 
CONECT      CH2    4 N2  1HH2 2HH2 3HH2 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      HA     1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H2     1 N2  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H8     1 C8  
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     3HH2    1 CH2 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
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 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   S7   C5  
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  C20  C15 
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 1H20 2H20 3H20 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      HN8    1 N8  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H15    1 C15 
xxCONECT      H18    1 O18 
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 C6   N2   C7  
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   C4   H3  
CONECT      C4     3 C3   N9   N5  
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 CL1   C16 
CONECT      C16    3 C15  O21  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C13  C17  O19 
CONECT      O19    2 C18  C20 
CONECT      C20    4 O19 1H20 2H20 3H20 
CONECT      O21    2 C16  C22 
CONECT      C22    4 O21 1H22 2H22 3H22 
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     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    A42             35
HETNAM     A42 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-
HETNAM   2 A42 YL)UREA
FORMUL      A42    C14 H12 N5 O3 CL1

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* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  N    H3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1H6N 2H6N 
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* 1HN  2HN  
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H8     1 C8  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H2     1 C2  
END
HET    A43             37
HETNAM     A43 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A43    C10 H15 N6 O5 P1

RESIDUE   A44     47
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* 1H5* 2H5* 
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*  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  1H6N 2H6N 
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*  C15 1HA* 2HA* 
CONECT      C13    4 OC* 1H13 2H13 3H13 
CONECT      OC*    2 C13  C15 
CONECT      C15    4 CA*  OC* 1H15 2H15 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT      H8     1 C8  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H2     1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
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  1HN1 2HN1 
CONECT      C2     3 N1   N11  N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   O5   C6  
CONECT      O5     2 C4   HO5 
CONECT      C6     3 C4   C10  N7  
CONECT      N7     2 C6   N8  
CONECT      N8     3 N7   C12  N9  
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  C18  C17 
CONECT      C17    3 C12  C16  H17 
CONECT      C18    3 C16  O19  O20 
CONECT      O19    2 C18  H19 
CONECT      O20    1 C18 
xxCONECT      H19    1 O19 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      HO5    1 O5  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    A45             28
HETNAM     A45 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-
HETNAM   2 A45 2-YL)-BENZOIC ACID
FORMUL      A45    C11 H8 N6 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* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1H1C 2H1C 3H1C 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H8     1 C8  
CONECT      H6     1 N6  
CONECT      H2     1 C2  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
xxCONECT      H2P    1 O2P 
xxCONECT      H1P    1 O1P 
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 1HAD 2HAD 3HAD 
CONECT      CAE    3 CAD  CAH  CAA 
CONECT      CAA    3 CAE  CAB  HAA 
CONECT      CAB    3 CAA  CAF  CAC 
CONECT      CAC    4 CAB 1HAC 2HAC 3HAC 
CONECT      CAF    3 CAB  CAI  HAF 
CONECT      CAI    3 CAF  CAJ  CAH 
CONECT      CAJ    4 CAI 1HAJ 2HAJ 3HAJ 
CONECT      CAH    3 CAE  CAI  B   
CONECT      B      3 CAH  CAM  N   
CONECT      N      3 B    CAP  CAW 
CONECT      CAW    4 N    CBD 1HAW 2HAW 
CONECT      CBD    4 CAW  FBF  FBC  FBE 
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  CAK  CAG 
CONECT      CAG    4 CAL 1HAG 2HAG 3HAG 
CONECT      CAK    3 CAL  CAT  HAK 
CONECT      CAT    3 CAK  CAS  CAU 
CONECT      CAS    4 CAT 1HAS 2HAS 3HAS 
CONECT      CAU    3 CAT  CAV  HAU 
CONECT      CAV    3 CAM  CAU  CBB 
CONECT      CBB    4 CAV 1HBB 2HBB 3HBB 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     3HAD    1 CAD 
CONECT      HAA    1 CAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT      HAF    1 CAF 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     3HAJ    1 CAJ 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT      HAQ    1 CAQ 
CONECT      HAR    1 CAR 
CONECT     HOBA    1 OBA 
CONECT      HAY    1 CAY 
CONECT      HAX    1 CAX 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     3HAG    1 CAG 
CONECT      HAK    1 CAK 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     3HAS    1 CAS 
CONECT      HAU    1 CAU 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
END
HET    A48             61
HETSYN     A48 (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)
HETSYN   2 A48 DIMESITYLBORANE
HETNAM     A48 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL
FORMUL      A48    C26 H29 N1 O1 B1 F3

RESIDUE   A4C    102
CONECT      OD1    1 CD1 
CONECT      CD1    3 OD1  C4   ND1 
CONECT      ND1    3 CD1  CD2 HND1 
CONECT      CD2    4 ND1  CD3 1HD2 2HD2 
CONECT      CD3    4 CD2  ND2 1HD3 2HD3 
CONECT      ND2    3 CD3  CD8  CD7 
CONECT      CD8    4 ND2 1HD8 2HD8 3HD8 
CONECT      CD7    4 ND2 1HD7 2HD7 3HD7 
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  C13  C5  
CONECT      C5     3 C14  C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C13    3 C14  C9   C8  
CONECT      C8     3 C7   C13  H8  
CONECT      C9     3 C11  C13  N9  
CONECT      N9     3 C9   CX1  HN9 
CONECT      CX1    4 N9   CX2 1HX1 2HX1 
CONECT      CX2    4 CX1  CX3 1HX2 2HX2 
CONECT      CX3    4 CX2  CX6 1HX3 2HX3 
CONECT      OD2    1 CD4 
CONECT      CD4    3 OD2  ND3  C25 
CONECT      ND3    3 CD4  CD5 HND3 
CONECT      CD5    4 ND3  CD6 1HD5 2HD5 
CONECT      CD6    4 CD5  ND4 1HD6 2HD6 
CONECT      ND4    3 CD6  CD9  CD0 
CONECT      CD0    4 ND4 1HD0 2HD0 3HD0 
CONECT      CD9    4 ND4 1HD9 2HD9 3HD9 
CONECT      C25    3 CD4  C27  C26 
CONECT      C26    3 C25  C15  H26 
CONECT      C15    3 C26  C17  H15 
CONECT      C27    3 C25  N12  C16 
CONECT      C16    3 C27  C24  C17 
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 1HX4 2HX4 
CONECT      CX5    4 CX4  CX6 1HX5 2HX5 
CONECT      CX6    4 CX3  CX5 1HX6 2HX6 
CONECT     HND1    1 ND1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD8    1 CD8 
CONECT     2HD8    1 CD8 
CONECT     3HD8    1 CD8 
CONECT     1HD7    1 CD7 
CONECT     2HD7    1 CD7 
CONECT     3HD7    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     1HX1    1 CX1 
CONECT     2HX1    1 CX1 
CONECT     1HX2    1 CX2 
CONECT     2HX2    1 CX2 
CONECT     1HX3    1 CX3 
CONECT     2HX3    1 CX3 
CONECT     HND3    1 ND3 
CONECT     1HD5    1 CD5 
CONECT     2HD5    1 CD5 
CONECT     1HD6    1 CD6 
CONECT     2HD6    1 CD6 
CONECT     1HD0    1 CD0 
CONECT     2HD0    1 CD0 
CONECT     3HD0    1 CD0 
CONECT     1HD9    1 CD9 
CONECT     2HD9    1 CD9 
CONECT     3HD9    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     1HX4    1 CX4 
CONECT     2HX4    1 CX4 
CONECT     1HX5    1 CX5 
CONECT     2HX5    1 CX5 
CONECT     1HX6    1 CX6 
CONECT     2HX6    1 CX6 
END
HET    A4C            102
HETNAM     A4C 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)
HETNAM   2 A4C ETHYL]ACRIDINE-4-CARBOXAMIDE}
FORMUL      A4C    C42 H50 N8 O2

RESIDUE   A4L    133
CONECT      O27    1 C26 
CONECT      C26    3 O27  N25  C28 
CONECT      C28    4 C26 1H28 2H28 3H28 
CONECT      N25    3 C26  C23  H1  
CONECT      C23    4 N25  C24  H23  C22 
CONECT      C24    3 C23  N5   O4  
CONECT      C22    4 C23 1H22 2H22  C21 
CONECT      C21    4 C22 1H21 2H21  C20 
CONECT      C20    4 C21 1H20 2H20  C19 
CONECT      C19    4 C20 1H19 2H19  N18 
CONECT      N18    3 C19  H18  C10 
CONECT      C10    3 N18  C9   C5  
CONECT      C5     3 C10  C4   C6  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1  CL15 
CONECT     CL15    1 C2  
CONECT      C9     3 C10  C14  C8  
CONECT      C14    3 C9   H14  C13 
CONECT      C13    3 C14  O16  C12 
CONECT      O16    2 C13  C17 
CONECT      C17    4 O16 1H17 2H17 3H17 
CONECT      C12    3 C13  H12  C11 
CONECT      C11    3 C12  H11  C8  
CONECT      C8     3 C9   C11  N7  
CONECT      N7     3 C8   HN7  C6  
CONECT      C6     3 C5   N7   C1  
CONECT      C1     3 C2   C6   H2  
CONECT      N1     31HN1 2HN1  C7  
CONECT      C7     4 N1  1H7  2H7   C15 
CONECT      C15    4 C7  1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C18 
CONECT      C18    4 C16 1H18 2H18  C25 
CONECT      C25    4 C18  H25  N2   C46 
CONECT      N2     2 C25  N3  
CONECT      N3     2 N2   C27 
CONECT      C27    4 N3   H27  C29  C42 
CONECT      C29    3 C27  O1   N4  
CONECT      O1     1 C29 
CONECT      N4     2 C29  C30 
CONECT      C30    4 N4   H30  C31  C38 
CONECT      C31    3 C30  O2   C32 
CONECT      O2     1 C31 
CONECT      C32    3 C31  O3   C33 
CONECT      O3     1 C32 
CONECT      C33    4 C32  H33  N5   C34 
CONECT      N5     2 C24  C33 
CONECT      O4     1 C24 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  N6  
CONECT      N6     3 C37 1HN6 2HN6 
CONECT      C38    4 C30 1H38 2H38  C39 
CONECT      C39    4 C38 1H39 2H39  C40 
CONECT      C40    4 C39 1H40 2H40  C41 
CONECT      C41    4 C40 1H41 2H41  N8  
CONECT      N8     3 C41 1HN8 2HN8 
CONECT      C42    4 C27 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43  C44 
CONECT      C44    4 C43 1H44 2H44  C45 
CONECT      C45    4 C44 1H45 2H45  N9  
CONECT      N9     3 C45 1HN9 2HN9 
CONECT      C46    2 C25  O5  
CONECT      O5     1 C46 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H30    1 C30 
CONECT      H33    1 C33 
CONECT      H23    1 C23 
CONECT      H1     1 N25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H18    1 N18 
CONECT      H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      HN7    1 N7  
CONECT      H2     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
END
HET    A4L            133
HETNAM     A4L 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-
HETNAM   2 A4L AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}
HETNAM   3 A4L HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}
HETNAM   4 A4L -6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
FORMUL      A4L    C46 H68 N11 O7 CL1

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 1H6R 2H6R 
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* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C1R  C4* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C1R  C3*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    2 PA  1HOA 
CONECT      O2A    1 PA  
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    2 PB  1HOB 
CONECT      O2B    1 PB  
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    2 PG  1HOG 
CONECT      O2G    1 PG  
CONECT      O3G    2 PG   PD  
CONECT      PD     4 O3G  O1D  O2D  O3D 
CONECT      O1D    2 PD  1HOD 
CONECT      O2D    1 PD  
CONECT      O3D    2 PD   C6A 
CONECT      N1     2 C2   C9  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
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  1H6A 2H6A 
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N1   N8   C10 
CONECT      C10    3 C4   N5   C9  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN8    1 N8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
xxCONECT     1HOD    1 O1D 
xxCONECT     1HOG    1 O1G 
xxCONECT     1HOB    1 O1B 
xxCONECT     1HOA    1 O1A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1R    1 C1R 
CONECT      H8R    1 C8R 
CONECT      H2R    1 C2R 
CONECT     1H6R    1 N6R 
CONECT     2H6R    1 N6R 
END
HET    A4P             72
HETNAM     A4P 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN
FORMUL      A4P    C17 H24 N10 O17 P4

RESIDUE   A53     61
CONECT      C1     3 C6   C2   N5  
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   C13  C11 
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  C17  C16 
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  O23  C22 
CONECT      C22    3 C17  C21  H22 
CONECT      O23    2 C21  C24 
CONECT      C24    4 O23  C25 1H24 2H24 
CONECT      C25    4 C24  N27  C26  H25 
CONECT      C26    4 C25  C28 1H26 2H26 
CONECT      N27    3 C25 1H27 2H27 
CONECT      C28    3 C26  C29  C32 
CONECT      C29    3 C28  N30  H29 
CONECT      N30    3 C29  C31  H30 
CONECT      C31    3 N30  C33  C32 
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     1H27    1 N27 
CONECT     2H27    1 N27 
CONECT      H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      H22    1 C22 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      HN9    1 N9  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H16    1 C16 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
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-
HETNAM   2 A53 3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-
HETNAM   3 A53 DIHYDRO-INDOL-2-ONE
FORMUL      A53    C29 H25 N5 O2

RESIDUE   A5A     47
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
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* 1H5* 2H5* 
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* 2HO* 
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     2HO*    1 O2* 
CONECT      H3T    1 O3* 
CONECT      H3S    1 N3S 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT      H      1 N   
CONECT      HN2    1 N   
END
HET    A5A             47
HETNAM     A5A '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
FORMUL      A5A    C13 H19 N7 O7 S1

RESIDUE   A5M     36
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1H4  2H4  
CONECT      C5     3 C6   C4   H5  
CONECT      C2*    4 C1*  C3*  H2*  N2* 
CONECT      N2*    3 C2* 1NH* 2NH* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H2*    1 C2* 
CONECT     1NH*    1 N2* 
CONECT     2NH*    1 N2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    A5M             36
HETNAM     A5M 2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      A5M    C9 H15 N4 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   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT      H51    1 C5  
CONECT      H52    1 C5  
CONECT      HO4    1 O4  
CONECT      HC4    1 C4  
CONECT      HO3    1 O3  
CONECT      HC3    1 C3  
CONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT      HO1    1 O1  
END
HET    A5P             27
HETNAM     A5P ARABINOSE-5-PHOSPHATE
FORMUL      A5P    C5 H13 O8 P1

RESIDUE   A66     50
CONECT      C8'    4 C7'  N9  1H8' 2H8' 
CONECT      C7'    3 C8'  N4'  O7' 
CONECT      O7'    1 C7' 
CONECT      C5'    4 N4'  C'  1H5'  CB  
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' 1H3' 2H3' 
CONECT      C2'    4 C3'  N1' 1H2' 2H2' 
CONECT      N1'    3 C2' 1H1' 2H1' 
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  1HN6 2HN6 
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HZ  2HZ  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      HXT    1 OXT 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    A66             50
HETNAM     A66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE
FORMUL      A66    C15 H24 N8 O3

RESIDUE   A70    123
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      O4     1 C36 
CONECT      O5     2 C35  HO5 
CONECT      N6     3 C27  C32  HN6 
CONECT      C7     4 C30  C32 1H7  2H7  
CONECT      C8     3 N2   N3   O1  
CONECT      C9     4 C10  N4  1H9  2H9  
CONECT      C10    4 C9   N3  1H10 2H10 
CONECT      C11    4 N3   C15 1H11 2H11 
CONECT      C12    4 C13 1H12 2H12 3H12 
CONECT      C13    4 C12  C14  C33  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C11  N4  1H15 2H15 
CONECT      C16    4 N4  1H16 2H16 3H16 
CONECT      C19    4 C18  N5  1H19 2H19 
CONECT      C20    3 C17  N5   O3  
CONECT      C21    4 C17  C42 1H21 2H21 
CONECT      C22    4 C23  C26 1H22 2H22 
CONECT      C24    4 C23  C27  N5   H24 
CONECT      C27    3 N6   C24  O2  
CONECT      C30    4 C7   C29  C31  H30 
CONECT      C31    4 C30  C5  1H31 2H31 
CONECT      C32    4 N6   C7   C35  H32 
CONECT      C33    4 C13  C34  C36  H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 O5   C32  C34  H35 
CONECT      O1     1 C8  
CONECT      N3     3 C8   C10  C11 
CONECT      N4     3 C9   C15  C16 
CONECT      C17    4 C20  C21  N2   H17 
CONECT      N2     3 C8   C17  C18 
CONECT      C18    4 C19  N2  1H18 2H18 
CONECT      N5     3 C19  C20  C24 
CONECT      O3     1 C20 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C25    4 C26 1H25 2H25 3H25 
CONECT      C26    4 C22  C25 1H26 2H26 
CONECT      O2     1 C27 
CONECT      C28    4 C6   C29 1H28 2H28 
CONECT      C29    4 C30  C28 1H29 2H29 
CONECT      C5     4 C31  C6  1H5  2H5  
CONECT      C6     4 C28  C5  1H6  2H6  
CONECT      C36    3 O4   C33  N1  
CONECT      N1     3 C36  C4   HN1 
CONECT      C4     4 C3   N1  1H4  2H4  
CONECT      C37    3 C38  C42  H37 
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 C21  C37  C41 
CONECT      HN6    1 N6  
CONECT      HO5    1 O5  
CONECT      HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H24    1 C24 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H35    1 C35 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
END
HET    A70            123
HETSYN     A70 A70450
HETNAM     A70 (2S)-2-[(3R)-3-BENZYL-4-N-(4-METHYLPIPERAZIN-1-YL-
HETNAM   2 A70 CARBONYL)2-KETOPIPERAZIN-1-YL]-HEXANOIC ACID AMIDE OF
HETNAM   3 A70 (2R,4S,5S)-5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO-
HETNAM   4 A70 PROPYLHEXANOYL N-(N-AMIDE)
FORMUL      A70    C42 H70 N6 O5

RESIDUE   A71     37
CONECT      N1     31HN1 2HN1  C2  
CONECT      C2     4 N1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   N8  
CONECT      N8     4 C7  1HN8 2HN8 PT   
CONECT      N9     4PT   1HN9 2HN9 3HN9 
CONECT      N10    4PT   1H10 2H10 3H10 
CONECT     PT      4 N8   N9   N10  N11 
CONECT      N11    4PT   1H11 2H11 3H11 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT     3HN9    1 N9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     3H10    1 N10 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT     3H11    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    41H12 2H12 3H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  N18 
CONECT      N18    4 C17 1H18 2H18 PT   
CONECT      N19    4PT   1H19 2H19 3H19 
CONECT      N20    4PT   1H20 2H20 3H20 
CONECT     PT      4 N18  N19  N20  N21 
CONECT      N21    4PT   1H21 2H21  C22 
CONECT      C22    4 N21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT     3H19    1 N19 
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT     3H20    1 N20 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    A72             53
HETNAM     A72 TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX
FORMUL      A72    C12 H36 N4 PT1

RESIDUE   A74     46
CONECT      C      3 C5   C1   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   O2   O1   N   
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N      3 S    C6   HN  
CONECT      C6     3 N    O3   N1  
CONECT      N1     2 C6   C7  
CONECT      C7     3 N1   C12  C8  
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  1H13 2H13 3H13 
CONECT      C14    3 C18  C15  H14 
CONECT      C15    3 C14  O5   N2  
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  1H19 2H19 3H19 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    A74             46
HETNAM     A74 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,
HETNAM   2 A74 3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE
FORMUL      A74    C20 H15 N3 O5 CL2 S1

RESIDUE   A75     40
CONECT      C1     4 C2   C6  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C7   C4  
CONECT      C4     3 C3   C5   C10 
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
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  O17  O18  C16 
CONECT      C16    3 S15  C23  C19 
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 
xxCONECT      H12    1 O12 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H14    1 N14 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
END
HET    A75             40
HETNAM     A75 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-
HETNAM   2 A75 TETRAHYDRONAPHTHALENE-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      H1     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 
CONECT      H10    1 C2  
CONECT      H11    1 C2  
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 
END
HET    A76            116
HETNAM     A76 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-
HETNAM   2 A76 METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-
HETNAM   3 A76 PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-
HETNAM   4 A76 YLMETHYL-UREIDO)-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      H1     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 
CONECT      H10    1 C2  
CONECT      H11    1 C2  
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 
END
HET    A77            116
HETNAM     A77 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-
HETNAM   2 A77 METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-
HETNAM   3 A77 PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-
HETNAM   4 A77 YLMETHYL-UREIDO)-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  H1   H10  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      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 
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 
END
HET    A78            117
HETNAM     A78 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-
HETNAM   2 A78 PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-
HETNAM   3 A78 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-
HETNAM   4 A78 UREIDO)-BUTYRAMIDE
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      H1     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 
CONECT      H10    1 C2  
CONECT      H11    1 C2  
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 
END
HET    A79            116
HETNAM     A79 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-
HETNAM   2 A79 METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-
HETNAM   3 A79 PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-
HETNAM   4 A79 YLMETHYL-UREIDO)-BUTYRAMIDE
FORMUL      A79    C44 H58 N8 O6

RESIDUE   A80     49
CONECT      C1     4 C2   C10  C20  C21 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
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  1H20 2H20 3H20 
CONECT      C21    4 C1  1H21 2H21 3H21 
CONECT      C22    4 C4  1H22 2H22 3H22 
CONECT      C23    4 C4  1H23 2H23 3H23 
CONECT      O24    1 C12 
CONECT      O25    2 C19  H25 
CONECT      O26    1 C19 
CONECT      H2     1 C2  
CONECT      H3     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     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
xxCONECT      H25    1 O25 
END
HET    A80             49
HETNAM     A80 N-(5,5,8,8-TETRAMETHYL-5,8-DIHYDRO-NAPHTHALEN-2-YL)-
HETNAM   2 A80 TEREPHTHALAMIC ACID
FORMUL      A80    C22 H23 N1 O3

RESIDUE   A83     99
CONECT      C      3 N    C25  O   
CONECT      O      1 C   
CONECT      N      3 C    C1   HN  
CONECT      C1     4 N    C2  1H1  2H1  
CONECT      C2     3 C1   C3   N3  
CONECT      C3     3 C2   N1   H3  
CONECT      N1     3 C3   C4   N2  
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  1H6  2H6  
CONECT      N4     3 C6   C7   S   
CONECT      C7     4 N4   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      S      4 N4   C11  O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      C11    3 S    C16  C12 
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  1H17 2H17 3H17 
CONECT      C18    4 C4   C19 1H18 2H18 
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    C30  C26 
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  1H31 2H31 
CONECT      N5     3 C31  C45  HN5 
CONECT      C45    3 N5   O47  O46 
CONECT      O46    1 C45 
CONECT      O47    2 C45  C48 
CONECT      C48    4 O47  C49  C50  C51 
CONECT      C49    4 C48 1H49 2H49 3H49 
CONECT      C50    4 C48 1H50 2H50 3H50 
CONECT      C51    4 C48 1H51 2H51 3H51 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN     1 N   
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      HN5    1 N5  
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
END
HET    A83             99
HETNAM     A83 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{
HETNAM   2 A83 ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,
HETNAM   3 A83 2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE
FORMUL      A83    C37 H48 N6 O7 S1

RESIDUE   A84     55
CONECT      C1     4 C2   C6  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C7   C4  
CONECT      C4     3 C3   C5   C10 
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     3 C3   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   N14  C10 
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  C18  O16  O17 
CONECT      O16    1 S15 
CONECT      O17    1 S15 
CONECT      C18    3 S15  C23  C19 
CONECT      C19    3 C18  C25  C20 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  F24  C22 
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 1H27 2H27 
CONECT      N28    3 C27  C29  C30 
CONECT      C29    4 N28 1H29 2H29 3H29 
CONECT      C30    4 N28 1H30 2H30 3H30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H14    1 N14 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      H13    1 O13 
END
HET    A84             55
HETNAM     A84 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-
HETNAM   2 A84 FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-
HETNAM   3 A84 TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
FORMUL      A84    C22 H25 N2 O4 F1 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  C49  F1   F2  
CONECT      F1     1 C46 
CONECT      F2     1 C46 
CONECT      C49    4 C46  C51  O47  O48 
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      H1     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 
CONECT      H10    1 C2  
CONECT      H11    1 C2  
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 
END
HET    A85            116
HETNAM     A85 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-
HETNAM   2 A85 (3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-
HETNAM   3 A85 5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-
HETNAM   4 A85 YLMETHYL-UREIDO)-BUTYRAMIDE
FORMUL      A85    C44 H56 N8 O6 F2

RESIDUE   A88     80
CONECT      N1     3 N2   C7   C8  
CONECT      N2     3 N1   C3   C32 
CONECT      C3     3 N2   N4   O3  
CONECT      O3     1 C3  
CONECT      N4     3 C3   C5   C22 
CONECT      C5     4 N4   C6   C15  H5  
CONECT      C6     4 C5   C7   O6   H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 N1   C6  1H7  2H7  
CONECT      C8     4 N1   C9  1H8  2H8  
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 1H15 2H15 
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 1H22 2H22 
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 1H31 2H31 3H31 
CONECT      C32    4 N2   C33 1H32 2H32 
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 1H41 2H41 3H41 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO6    1 O6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H24    1 C24 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      HO9    1 O29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H38    1 C38 
CONECT      HO3    1 O39 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    A88             80
HETSYN     A88 A-98881
HETNAM     A88 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-
HETNAM   2 A88 DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE
FORMUL      A88    C34 H37 N3 O6

RESIDUE   A8B     72
CONECT      N1     3 C2   C14  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   C8  
CONECT      C8     3 C7   C9   N15 
CONECT      C9     3 C8   C10  C14 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 N1   C9   C13 
CONECT      N15    3 C8   C16  H15 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  N24 1H23 2H23 
CONECT      N24    3 C23  C25  H24 
CONECT      C25    3 N24  C26  C34 
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  N32 
CONECT      N32    3 C31  C33  H32 
CONECT      C33    3 N32  C34  H33 
CONECT      C34    3 C25  C33  H34 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H15    1 N15 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 N24 
CONECT      H34    1 C34 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H33    1 C33 
CONECT      H32    1 N32 
CONECT      H1     1 N1  
END
HET    A8B             72
HETSYN     A8B TACRINE(8)-4-AMINOQUINOLINE
HETNAM     A8B N-4'-QUINOLYL-N'-9"-(1",2",3",4"-TETRAHYDRO-ACRIDINYL)
HETNAM   2 A8B -1,8-DIAMINOOCTANE DIHYDROCHLORIDE
FORMUL      A8B    C30 H38 N4

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  1H10 
CONECT      N11    3 C7   C17  H11 
CONECT      C13    4 C8   C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C9   C15 1H16 2H16 
CONECT      C17    4 N11  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      N25    4 C24 1H25 2H25 3H25 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H11    1 N11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT     3H25    1 N25 
CONECT     1H10    1 N10 
END
HET    A8N             57
HETSYN     A8N (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-
HETSYN   2 A8N HEXAHYDROACRIDINIUM
HETNAM     A8N N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE
FORMUL      A8N    C21 H33 N3

RESIDUE   A9A    144
CONECT      C1     3 C2   O19  O27 
CONECT      C2     4 C1   N3   C28  H2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   C5   O31 
CONECT      C5     4 C4   N6   C36  H5  
CONECT      N6     3 C5   C7   C44 
CONECT      C7     3 N6   C8   O32 
CONECT      C8     4 C7   N9   C45  H8  
CONECT      N9     3 C8   C10  C51 
CONECT      C10    3 N9   C11  O33 
CONECT      C11    4 C10  N12  C49  H11 
CONECT      N12    3 C11  C13  H12 
CONECT      C13    3 N12  C14  O34 
CONECT      C14    4 C13  N15  C53  H14 
CONECT      N15    3 C14  C16  H15 
CONECT      C16    3 N15  C17  O35 
CONECT      C17    4 C16  C18  N20  H17 
CONECT      C18    4 C17  O19  C60  H18 
CONECT      O19    2 C1   C18 
CONECT      N20    3 C17  C21  H20 
CONECT      C21    3 N20  C22  O61 
CONECT      C22    4 C21  N23  C62  H22 
CONECT      N23    3 C22  C24  H23 
CONECT      C24    3 N23  C25  O66 
CONECT      C25    4 C24  C26  O67  H25 
CONECT      C26    4 C25  O68 1H26 2H26 
CONECT      O27    1 C1  
CONECT      C28    4 C2   C29  C30  H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30 3H30 
CONECT      O31    1 C4  
CONECT      O32    1 C7  
CONECT      O33    1 C10 
CONECT      O34    1 C13 
CONECT      O35    1 C16 
CONECT      C36    4 C5   C37 1H36 2H36 
CONECT      C37    3 C36  C38  C43 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    3 C39  C42  O41 
CONECT      O41    2 C40  H41 
CONECT      C42    3 C40  C43  H42 
CONECT      C43    3 C37  C42  H43 
CONECT      C44    4 N6  1H44 2H44 3H44 
CONECT      C45    4 C8   C46 1H45 2H45 
CONECT      C46    4 C45  C47  C48  H46 
CONECT      C47    4 C46 1H47 2H47 3H47 
CONECT      C48    4 C46 1H48 2H48 3H48 
CONECT      C49    4 C11  C50 1H49 2H49 
CONECT      C50    4 C49  C51 1H50 2H50 
CONECT      C51    4 N9   C50  O52  H51 
CONECT      O52    2 C51  H52 
CONECT      C53    4 C14  C54 1H53 2H53 
CONECT      C54    4 C53  C55 1H54 2H54 
CONECT      C55    4 C54  N56 1H55 2H55 
CONECT      N56    3 C55  C57  H56 
CONECT      C57    3 N56  N58  N59 
CONECT      N58    3 C57 1H58 2H58 
CONECT      N59    2 C57  H59 
CONECT      C60    4 C18 1H60 2H60 3H60 
CONECT      O61    1 C21 
CONECT      C62    4 C22  C63 1H62 2H62 
CONECT      C63    4 C62  C64  C65  H63 
CONECT      C64    4 C63 1H64 2H64 3H64 
CONECT      C65    4 C63 1H65 2H65 3H65 
CONECT      O66    1 C24 
CONECT      O67    2 C25  H67 
CONECT      O68    2 C26  S69 
CONECT      S69    4 O68  O70  O71  O72 
CONECT      O70    1 S69 
CONECT      O71    1 S69 
CONECT      O72    2 S69  H72 
CONECT      H2     1 C2  
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H12    1 N12 
CONECT      H14    1 C14 
CONECT      H15    1 N15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 N20 
CONECT      H22    1 C22 
CONECT      H23    1 N23 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H41    1 O41 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT      H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT      H51    1 C51 
CONECT      H52    1 O52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT      H56    1 N56 
CONECT     1H58    1 N58 
CONECT     2H58    1 N58 
CONECT      H59    1 N59 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     3H60    1 C60 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT      H63    1 C63 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     3H64    1 C64 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     3H65    1 C65 
CONECT      H67    1 O67 
CONECT      H72    1 O72 
END
HET    A9A            144
HETSYN     A9A A90720A
HETNAM     A9A 1-(SULFOGLYCOLOYL-LEUCYL-THREONYL-VALYL-N-
HETNAM   2 A9A METHYLTYROSYL-LEUCYL)-3-(ARGINYLANYLAMINO)-6-HYDROXY-
HETNAM   3 A9A 2-PIPERIDONE
FORMUL      A9A    C45 H72 N10 O16 S1

RESIDUE   AA1     29
CONECT      N3     3 N6  1H3N 2H3N 
CONECT      C4     3 O5   N6   C11 
CONECT      O5     1 C4  
CONECT      N6     3 N3   C4   C7  
CONECT      C7     4 N6   C8  1H7C 2H7C 
CONECT      C8     3 C7   O9   O10 
CONECT      O9     1 C8  
CONECT      O10    2 C8   H10 
CONECT      C11    4 C4   C12 1H11 2H11 
CONECT      C12    4 C11  C15 1H12 2H12 
CONECT      C15    3 C12  O16  O17 
CONECT      O16    1 C15 
CONECT      O17    2 C15  C18 
CONECT      C18    4 O17  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT     1H3N    1 N3  
CONECT     2H3N    1 N3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
xxCONECT      H10    1 O10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    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 1H22 2H22 3H22 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      N24    3 C21 1H24 2H24 
CONECT      C25    4 C16  C26 1H25 2H25 
CONECT      C26    4 C25  N27 1H26 2H26 
CONECT      N27    3 C26  C28  C32 
CONECT      C28    4 N27  C29 1H28 2H28 
CONECT      C29    4 C28  O30 1H29 2H29 
CONECT      O30    2 C29  C31 
CONECT      C31    4 O30  C32 1H31 2H31 
CONECT      C32    4 N27  C31 1H32 2H32 
CONECT      H6     1 C6  
CONECT      H19    1 N19 
CONECT      H8     1 C8  
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H18    1 C18 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
END
HET    AA2             62
HETSYN     AA2 4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-
HETSYN   2 AA2 MORPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE
HETNAM     AA2 4-ARYL-2-PHENYLAMINO PYRIMIDINE
FORMUL      AA2    C25 H30 N5 O1 CL1

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 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN     1 N   
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HG1    1 CG  
CONECT      HG2    1 CG  
CONECT      HG3    1 CG  
END
HET    AA3             16
HETNAM     AA3 2-AMINOBUTYRIC ACID
FORMUL      AA3    C4 H9 N1 O2

RESIDUE   AA4     20
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   CD   HG1  HG2 
CONECT      CD     4 CG   OE   HD1  HD2 
CONECT      OE     2 CD   HOE 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN     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      HOE    1 OE  
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    CB   C    HA  
CONECT      C      3 CA   O1   O2  
CONECT      O1     1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      O2     2 C    HO2 
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    3 N    C4   H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
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     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      H4A    1 C4A 
CONECT      H6     1 C6  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
xxCONECT      HO2    1 O2  
END
HET    AA5             43
HETNAM     AA5 N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)
HETNAM   2 AA5 OXY]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      HOZ    1 OZ  
CONECT      HO1    1 OH1 
CONECT      HO2    1 OH2 
CONECT      HE1    1 CE1 
CONECT      HD2    1 CD2 
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HZ1    1 CZ2 
CONECT      HZ2    1 CZ2 
xxCONECT      HXT    1 OXT 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     HCN1    1 CN  
CONECT     HCN2    1 CN  
CONECT     HCN3    1 CN  
CONECT      HNE    1 NE  
END
HET    AA6             34
HETNAM     AA6 3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-
HETNAM   2 AA6 METHYLAMINO-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  1H3C 2H3C  C4  
CONECT      C4     4 C3  1H4C 2H4C  C5  
CONECT      C5     4 C4  1H5C 2H5C  C6  
CONECT      C6     4 C1   C5  1H6C 2H6C 
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   H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C8   C16  H17 
CONECT      C19    4 N36 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 N11  C24 1H25 2H25 
CONECT      C26    3 C27  C31  N32 
CONECT      C27    3 C26  C28  C35 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C26  C30 1H31 2H31 
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H11    1 N11 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H36    1 N36 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H42    1 C42 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
END
HET    AA7             77
HETNAM     AA7 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-
HETNAM   2 AA7 DIAMINE
FORMUL      AA7    C33 H40 N4

RESIDUE   AAA     39
CONECT      C1     3 C2   C6   C1A 
CONECT      C1A    3 C1   C1B  O1B 
CONECT      C1B    4 C1A 1H1B 2H1B 3H1B 
CONECT      O1B    1 C1A 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C4A 
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   N7  
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     4 N7   C9   C8A  H8  
CONECT      C8A    3 C8   N8B  O8B 
CONECT      N8B    3 C8A 1HN8 2HN8 
CONECT      O8B    1 C8A 
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 C9   C11 BR1  
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     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     3H1B    1 C1B 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT      H5     1 C5  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT     1HN8    1 N8B 
CONECT     2HN8    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 N2 O2 BR2

RESIDUE   AAB     24
CONECT      P      4 O5'  O1P  O2P  O3P 
CONECT      O1P    2 P    H1P 
CONECT      O2P    1 P   
CONECT      O3P    2 P    H3P 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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' 1H2' 2H2' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT     'HO1    1 O1' 
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT     'HO3    1 O3' 
END
HET    AAB             24
HETNAM     AAB 2-DEOXY-5-PHOSPHORIBOSE GROUP
FORMUL      AAB    C5 H11 O7 P1

RESIDUE   AAC     15
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   N1  1HC2 2HC2 
CONECT      C3     3 C4   N1   O3  
CONECT      C4     4 C3  1HC4 2HC4 3HC4 
CONECT      N1     3 C2   C3   HN1 
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
CONECT      O3     1 C3  
xxCONECT      HO1    1 O1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HN1    1 N1  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
END
HET    AAC             15
HETNAM     AAC ACETYLAMINO-ACETIC ACID
FORMUL      AAC    C4 H7 N1 O3

RESIDUE   AAD     45
CONECT      C4*    4 O4*  C3*  HC4  C5* 
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  1HN6 2HN6 
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  1HN2 2HN2 
CONECT      O2     2 N2   CB  
CONECT      CB     4 O2   CG  1HCB 2HCB 
CONECT      CG     4 CB   SD  1HCG 2HCG 
CONECT      SD     3 CG   C5*  CE  
CONECT      CE     4 SD  1HCE 2HCE 3HCE 
CONECT      C5*    4 C4*  SD  1HC5 2HC5 
CONECT      HC1    1 C1* 
CONECT      HC2    1 C2* 
CONECT      HC3    1 C3* 
CONECT      HC4    1 C4* 
CONECT     1HC5    1 C5* 
CONECT     2HC5    1 C5* 
CONECT     HC2A    1 C2  
CONECT      HC8    1 C8  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT     3HCE    1 CE  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HO2    1 O2* 
CONECT      HO3    1 O3* 
END
HET    AAD             45
HETSYN     AAD 5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-
HETSYN   2 AAD ADENOSINE; [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-
HETSYN   3 AAD YL)(METHYL)SULFONIUM
HETNAM     AAD (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-
HETNAM   2 AAD DIHYDROXY-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  1H4  2H4  
CONECT      C5     3 C4   O8   C9  
CONECT      O8     1 C5  
CONECT      C9     4 C5  1H9  2H9  3H9  
CONECT      HO1    1 O1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    AAE             13
HETNAM     AAE ACETOACETIC ACID
FORMUL      AAE    C4 H6 O3

RESIDUE   AAF     58
CONECT      C1     3 N8   O3   C2  
CONECT      C2     4 C1   H2   N7   C4  
CONECT      C4     4 C2   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7   H6   C9  
CONECT      C9     4 C6  1H9  2H9   N15 
CONECT      O3     1 C1  
CONECT      N7     3 C2   C6   HN7 
CONECT      N8     3 C1   C10  C13 
CONECT      C10    4 N8   C14  H10  C11 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 N8   C12 1H13 2H13 
CONECT      C14    4 C10  N18 1H14 2H14 
CONECT      N15    3 C9  HN15  C16 
CONECT      C16    3 N15  O17  N19 
CONECT      O17    1 C16 
CONECT      N18    3 C14 1H18 2H18 
CONECT      N19    3 C16 HN19  C20 
CONECT      C20    3 N19  C25  C21 
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 1H29 2H29 3H29 
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H10    1 C10 
CONECT      H2     1 C2  
CONECT      HN7    1 N7  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     HN15    1 N15 
CONECT     HN19    1 N19 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
END
HET    AAF             58
HETNAM     AAF METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)
HETNAM   2 AAF PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)
HETNAM   3 AAF CARBONYL]AMINO}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  1HC2 2HC2 
CONECT      C4     4 C2   C5  1HC4 2HC4 
CONECT      C5     4 C4   N2  1HC5 2HC5 
CONECT      N2     3 C5   C6   HN2 
CONECT      C6     3 N2   N3   N4  
CONECT      N3     3 C6  1HN3 2HN3 
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  1HC9 2HC9 3HC9 
CONECT      O4     1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT      HN1    1 N1  
CONECT      HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN4    1 N4  
CONECT      HN2    1 N2  
xxCONECT      HO2    1 O2  
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 1H10 2H10 
CONECT      N11    3 C10  C12  C17 
CONECT      C12    4 N11  P13 1H12 2H12 
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 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      HO5    1 O15 
xxCONECT      HO6    1 O16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
xxCONECT      HO2    1 O22 
END
HET    AAH             42
HETNAM     AAH 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]
HETNAM   2 AAH METHYLPHOSPHONIC ACID
FORMUL      AAH    C13 H19 N2 O7 P1

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  1H6  2H6  
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      HO1    1 O1  
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     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    AAL             21
HETNAM     AAL 3,6-ANHYDRO-L-GALACTOSE
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 1HN6 2HN6 
CONECT      P      4 O1P  O2P  O3P  O6* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O6*    2 P    C5* 
CONECT      C5*    4 O6*  C4* 1H5* 2H5* 
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* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      H8A    1 C8A 
CONECT     1HN6    1 N6A 
CONECT     2HN6    1 N6A 
CONECT      H2A    1 C2A 
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' 1H2  2H2  
CONECT      C1'    3 C2   C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C5'  N4' 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
xxCONECT      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 O4B  O5A  C2A  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  O5A  C6A  H5A 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
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 O4H  O5B  C2B  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  C6B  H5B 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
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 O5C  O4G  C2C  H1C 
CONECT      C2C    4 C1C  O2C  C3C  H2C 
CONECT      C3C    4 C2C  O3C  C4C  H3C 
CONECT      C4C    4 C3C  C5C  N4C  H4C 
CONECT      C5C    4 C4C  C6C  O5C  H5C 
CONECT      C6C    4 C5C 1H6C 2H6C 3H6C 
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  C6H  C2H  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 1H7H 2H7H 
CONECT      O2H    2 C2H  H15 
CONECT      O3H    2 C3H  H14 
CONECT      O4H    2 C1B  C4H 
CONECT      O7H    2 C7H  H7H 
CONECT      C1G    4 C2G  O5G  O1G  H1G 
CONECT      C2G    4 C1G  C3G  O2G  H2G 
CONECT      C3G    4 C2G  C4G  O3G  H3G 
CONECT      C4G    4 C3G  O4G  C5G  H4G 
CONECT      C5G    4 C4G  O5G  C6G  H5G 
CONECT      C6G    4 C5G  O6G 1H6G 2H6G 
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  O5T  C6T  H5T 
CONECT      C6T    4 C5T  O6T 1H6T 2H6T 
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     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     3H6C    1 C6C 
CONECT      H5C    1 C5C 
CONECT      H1C    1 C1C 
CONECT      H4G    1 C4G 
CONECT      H3G    1 C3G 
CONECT      H1     1 O3G 
CONECT      H2G    1 C2G 
CONECT      H2     1 O2G 
CONECT      H1G    1 C1G 
CONECT      H5G    1 C5G 
CONECT     1H6G    1 C6G 
CONECT     2H6G    1 C6G 
CONECT      H6G    1 O6G 
CONECT      H4T    1 C4T 
CONECT      H3T    1 C3T 
CONECT      H3     1 O3T 
CONECT      H2T    1 C2T 
CONECT      H4     1 O2T 
CONECT      H1T    1 C1T 
CONECT      H5     1 O1T 
CONECT      H5T    1 C5T 
CONECT     1H6T    1 C6T 
CONECT     2H6T    1 C6T 
CONECT      H6T    1 O6T 
CONECT      H2C    1 C2C 
CONECT      H6     1 O2C 
CONECT      H3C    1 C3C 
CONECT      H7     1 O3C 
CONECT      H4C    1 C4C 
CONECT      H8     1 N4C 
CONECT      H1H    1 C1H 
CONECT      H6H    1 C6H 
CONECT     1H7H    1 C7H 
CONECT     2H7H    1 C7H 
CONECT      H7H    1 O7H 
CONECT      H4H    1 C4H 
CONECT      H1B    1 C1B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H6B    1 O6B 
CONECT      H4B    1 C4B 
CONECT      H1A    1 C1A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H6A    1 O6A 
CONECT      H4A    1 C4A 
CONECT      H9     1 O4A 
CONECT      H3A    1 C3A 
CONECT      H10    1 O3A 
CONECT      H2A    1 C2A 
CONECT      H11    1 O2A 
CONECT      H3B    1 C3B 
CONECT      H12    1 O3B 
CONECT      H2B    1 C2B 
CONECT      H13    1 O2B 
CONECT      H3H    1 C3H 
CONECT      H14    1 O3H 
CONECT      H2H    1 C2H 
CONECT      H15    1 O2H 
END
HET    AAO            129
HETSYN     AAO 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)
HETSYN   2 AAO OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-
HETSYN   3 AAO YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)
HETSYN   4 AAO HEXOPYRANOSE
HETNAM     AAO ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      AAO    C37 H63 N1 O28

RESIDUE   AAP     39
CONECT      C      3 CA   N    O   
CONECT      CA     4 C    C1   N'   HA  
CONECT      O      1 C   
CONECT      N      3 C   1HN  2HN  
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'  1HM' 2HM' 3HM' 
CONECT      CM5    4 C5' 1HM5 2HM5 3HM5 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     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     1HM'    1 CM' 
CONECT     2HM'    1 CM' 
CONECT     3HM'    1 CM' 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
END
HET    AAP             39
HETNAM     AAP ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-
HETNAM   2 AAP METHYLANILINO)ACETAMIDE
FORMUL      AAP    C17 H16 N2 O2 CL2

RESIDUE   AAR     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      C      3 CA   O    NT  
CONECT      O      1 C   
CONECT      NT     3 C   1HNT 2HNT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT     1HNT    1 NT  
CONECT     2HNT    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  1H8  2H8  3H8  
xxCONECT     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  1HN1 2HN1 
CONECT      N2     3 C4  1HN2 2HN2 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    AAS             26
HETNAM     AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE
FORMUL      AAS    C8 H10 N2 O4 HG1 S1

RESIDUE   AAT     58
CONECT      N      3 CA   HN1  HN2 
CONECT      CA     4 N    CB  1HCA 2HCA 
CONECT      CB     3 CA   CG   HCB 
CONECT      CG     3 CB   SD   C11 
CONECT      SD     2 CG   C5* 
CONECT      C5*    4 SD   C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* CH4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2* CH3* 
CONECT      O3*    2 C3* OH3* 
CONECT      C2*    4 C3*  O2*  C1* CH2* 
CONECT      O2*    2 C2* OH2* 
CONECT      C1*    4 O4*  C2*  N9  CH1* 
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  1HN6 2HN6 
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  N16 1H15 2H15 
CONECT      N16    3 C15 1H16 2H16 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HC2    1 C2  
CONECT      HC8    1 C8  
CONECT     CH1*    1 C1* 
CONECT     CH2*    1 C2* 
CONECT     OH2*    1 O2* 
CONECT     OH3*    1 O3* 
CONECT     CH3*    1 C3* 
CONECT     CH4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT      HCB    1 CB  
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
CONECT      HN1    1 N   
CONECT      HN2    1 N   
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  1H1  2H1  3H1  
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  1H6  2H6  
CONECT      N7     3 C6   C8   C31 
CONECT      C8     4 N7   C9   C16  H8  
CONECT      C9     4 C8   C10 1H9  2H9  
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 1H18 2H18 
CONECT      N19    3 C18  N20  C33 
CONECT      N20    3 N19  C21  C31 
CONECT      C21    4 N20  C22 1H21 2H21 
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 1H29 2H29 3H29 
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 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    3 C36  C43  C38 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    3 C39  C42  O41 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 O26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H43    1 C43 
CONECT      H42    1 C42 
CONECT      H41    1 O41 
CONECT      H39    1 C39 
CONECT      H38    1 C38 
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-
HETNAM   2 AAU METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-
HETNAM   3 AAU TRIAZEPAN-3-ONE
FORMUL      AAU    C36 H39 N3 O8

RESIDUE   AAX     58
CONECT      O29    1 S27 
CONECT      S27    4 O29  C6   O28  N30 
CONECT      O28    1 S27 
CONECT      N30    3 S27  H30  C31 
CONECT      C31    4 N30 1H31 2H31  C32 
CONECT      C32    4 C31  H32  C33  C34 
CONECT      C34    4 C32  C33 1H34 2H34 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C6     3 S27  C7   C5  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   H4   C3  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   N9   C3  
CONECT      C3     3 C4   C8   O2  
CONECT      O2     2 C3   C1  
CONECT      C1     4 O2  1H1  2H1  3H1  
CONECT      N9     3 C8   HN9  C10 
CONECT      C10    3 N9   N11  O14 
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  C16  C20 
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  H26  N25 
CONECT      N25    2 C26  C24 
CONECT      C24    3 N25  H24  C23 
CONECT      C23    3 C24  H23  C22 
CONECT      C22    3 C21  C23  H22 
CONECT      HN9    1 N9  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H26    1 C26 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H30    1 N30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
END
HET    AAX             58
HETNAM     AAX N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-
HETNAM   2 AAX PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)
HETNAM   3 AAX BENZENESULFONAMIDE
FORMUL      AAX    C25 H24 N4 O4 S1

RESIDUE   AAY     93
CONECT      O52    1 C51 
CONECT      C51    3 O52  O50  C53 
CONECT      C53    4 C51  H53  C62  C55 
CONECT      C62    4 C53 1H62 2H62 3H62 
CONECT      C55    4 C53 1H55 2H55  C58 
CONECT      C58    4 C55 1H58 2H58 3H58 
CONECT      O50    2 C51  C26 
CONECT      C26    4 O50  C28  H26  C24 
CONECT      C28    4 C26  C31 1H28 2H28 
CONECT      C31    4 C28  C33  H31  C46 
CONECT      C46    4 C31 1H46 2H46 3H46 
CONECT      C33    3 C31  C35  H33 
CONECT      C35    3 C33  C36  C24 
CONECT      C24    4 C26  C35  C22  H24 
CONECT      C36    3 C35  C38  H36 
CONECT      C38    3 C36  C40  H38 
CONECT      C40    4 C38  C22  H40  C42 
CONECT      C42    4 C40 1H42 2H42 3H42 
CONECT      C22    4 C24  C40  C19  H22 
CONECT      C19    4 C22  C16 1H19 2H19 
CONECT      C16    4 C19  C2  1H16 2H16 
CONECT      C2     4 C16  C4   N1   H2  
CONECT      N1     3 C2   C66  C12 
CONECT      C12    3 N1   O13  C9  
CONECT      O13    1 C12 
CONECT      C9     4 C12 1H9  2H9   C7  
CONECT      C7     4 C9   H7   O14  C4  
CONECT      O14    2 C7   H14 
CONECT      C4     4 C2   C7  1H4  2H4  
CONECT      C66    4 N1   C69 1H66 2H66 
CONECT      C69    3 C66  C70  C92 
CONECT      C92    3 C69  H92  C90 
CONECT      C90    3 C92  H90  C73 
CONECT      C73    3 C90  C74  C72 
CONECT      C74    3 C73  C85  C75 
CONECT      C85    4 C74  O88 1H85 2H85 
CONECT      O88    2 C85  H88 
CONECT      C75    3 C74  O80  C76 
CONECT      O80    2 C75  C81 
CONECT      C81    4 O80 1H81 2H81 3H81 
CONECT      C76    3 C75  H76  C78 
CONECT      C78    3 C76  H78  C72 
CONECT      C72    3 C73  C78  C70 
CONECT      C70    3 C69  C72  H70 
CONECT      H88    1 O88 
CONECT     1H85    1 C85 
CONECT     2H85    1 C85 
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     3H81    1 C81 
CONECT      H76    1 C76 
CONECT      H78    1 C78 
CONECT      H70    1 C70 
CONECT      H92    1 C92 
CONECT      H90    1 C90 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H7     1 C7  
CONECT      H14    1 O14 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H22    1 C22 
CONECT      H40    1 C40 
CONECT      H38    1 C38 
CONECT      H36    1 C36 
CONECT      H33    1 C33 
CONECT      H31    1 C31 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H26    1 C26 
CONECT      H53    1 C53 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     3H58    1 C58 
CONECT      H24    1 C24 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
END
HET    AAY             93
HETSYN     AAY LFA703
HETNAM     AAY 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-
HETNAM   2 AAY 2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-
HETNAM   3 AAY DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-
HETNAM   4 AAY METHYLBUTANOATE
FORMUL      AAY    C37 H49 N1 O6

RESIDUE   AAZ     52
CONECT      O4     1 S3  
CONECT      S3     4 O4   C2   O5   C6  
CONECT      O5     1 S3  
CONECT      C2     4 S3   C1  1H2  2H2  
CONECT      C1     4 C2  1H1  2H1  3H1  
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 1H11 2H11 3H11 
CONECT      C12    3 C9   N13  C31 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
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 
CONECT      H31    1 C31 
END
HET    AAZ             52
HETNAM     AAZ N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-
HETNAM   2 AAZ PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE
FORMUL      AAZ    C23 H21 N3 O4 S1

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      H1     1 O4  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
CONECT      H5     1 C2  
CONECT      H6     1 C37 
CONECT      H7     1 C37 
CONECT      H8     1 N2  
CONECT      H9     1 C10 
CONECT      H10    1 C13 
CONECT      H11    1 C14 
CONECT      H12    1 C14 
CONECT      H13    1 C15 
CONECT      H14    1 C15 
CONECT      H15    1 N3  
CONECT      H16    1 C12 
CONECT      H17    1 C22 
CONECT      H18    1 C22 
CONECT      H19    1 C21 
CONECT      H20    1 C16 
CONECT      H21    1 C17 
CONECT      H22    1 C18 
CONECT      H23    1 C19 
CONECT      H24    1 C23 
CONECT      H25    1 C23 
CONECT      H26    1 C24 
CONECT      H27    1 C25 
CONECT      H28    1 C29 
CONECT      H29    1 C29 
CONECT      H30    1 C5  
CONECT      H31    1 C6  
CONECT      H32    1 C7  
CONECT      H33    1 C8  
CONECT      H34    1 C9  
CONECT      H35    1 N4  
CONECT      H36    1 C27 
CONECT      H37    1 C27 
CONECT      H38    1 C36 
CONECT      H39    1 C36 
CONECT      H40    1 C36 
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      H47    1 C14 
CONECT      H48    1 C15 
END
HET    AB1             94
HETSYN     AB1 ABT-378, LOPINAVIR
HETNAM     AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-
HETNAM   2 AB1 3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-
HETNAM   3 AB1 TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE
FORMUL      AB1    C37 H48 N4 O5

RESIDUE   AB2     88
CONECT      C1     4 O1  1H1  2H1  3H1  
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  1H8  2H8  
CONECT      C9     4 C8   C10  C11  H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      C12    4 N1   C13 1H12 2H12 
CONECT      C13    4 C12  C14  O4   H13 
CONECT      O4     2 C13  HO4 
CONECT      C14    4 C13  N2   C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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  N4   C24 
CONECT      C24    4 C23  O5  1H24 2H24 
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  C28  O7   H27 
CONECT      O7     2 C27  HO7 
CONECT      C28    4 C27  C29 1H28 2H28 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      HO4    1 O4  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HN3    1 N3  
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      HO7    1 O7  
CONECT     1H28    1 C28 
CONECT     2H28    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-
HETNAM   2 AB2 METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-
HETNAM   3 AB2 4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-
HETNAM   4 AB2 YLCARBAMATE
FORMUL      AB2    C34 H41 N5 O7 S1

RESIDUE   AB3     38
CONECT      C20    4 C14 1H20 2H20 3H20 
CONECT      C14    4 C20  N11  C19  C21 
CONECT      C19    4 C14 1H19 2H19 3H19 
CONECT      C21    4 C14 1H21 2H21 3H21 
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   H6   N5  
CONECT      N5     2 C6   C2  
CONECT      C2     3 N5   N1   C4  
CONECT      N1     3 C2  1HN1 2HN1 
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  H27  C30 
CONECT      C30    3 C27  H30  C26 
CONECT      C26    3 C30  C29  H26 
CONECT      C29    3 C28  C26  O33 
CONECT      O33    2 C29  H33 
CONECT      H33    1 O33 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H30    1 C30 
CONECT      H26    1 C26 
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    AB3             38
HETNAM     AB3 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-
HETNAM   2 AB3 YL)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)
HETNAM   2 AB4 PHENYL]BENZENESULFONAMIDE
FORMUL      AB4    C22 H15 N1 O4 CL2 S1

RESIDUE   AB5     28
CONECT      N      4 CA   H0A  H0B  H0C 
CONECT      CA     4 N    CB   HA   C   
CONECT      C      3 CA   O    OT  
CONECT      O      1 C   
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      H2     1 O2  
CONECT      H1     1 O1  
CONECT      H3     1 O3  
CONECT      HE1    1 CE  
CONECT      HE2    1 CE  
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      H0A    1 N   
CONECT      H0B    1 N   
CONECT      H0C    1 N   
END
HET    AB5             28
HETNAM     AB5 2(S)-AMINO-6-BORONOHEXANOIC ACID
FORMUL      AB5    C6 H15 N1 O5 B1

RESIDUE   AB6     80
CONECT      C11    4 O11  O51  C21  H11 
CONECT      C12    4 C22  C62  N12  H12 
CONECT      C21    4 C11  C31  N21  H21 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C23    3 N12  O36  C24 
CONECT      C24    4 C23  O28  C25  H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  N27 1H26 2H26 
CONECT      C29    4 C30  O62 1H29 2H29 
CONECT      C30    4 C29  N31 1H30 2H30 
CONECT      C31    4 C21  C41  O31  H3  
CONECT      C32    4 C22  C42  N32  H32 
CONECT      C33    4 C34  C35 1H33 2H33 
CONECT      C34    4 C33  N35 1H34 2H34 
CONECT      O11    2 C11  C42 
CONECT      N21    3 C21 1H21 2H21 
CONECT      O31    2 C31  H4  
CONECT      C41    4 C31  C51  O41  H41 
CONECT      O41    2 C41  H2  
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  O61 1H61 2H61 
CONECT      O61    2 C61  H61 
CONECT      N12    3 C12  C23  H5  
CONECT      N32    3 C32 1H32 2H32 
CONECT      C42    4 C32  O11  C52  H42 
CONECT      C52    4 C42  C62  O52  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 1H1  2H1  
CONECT      N35    3 C34 1H35 2H35 
CONECT      O36    1 C23 
CONECT      N27    3 C26 1H27 2H27 
CONECT      O28    2 C24  H28 
CONECT     1H35    1 N35 
CONECT     2H35    1 N35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H1     1 C35 
CONECT     2H1     1 C35 
CONECT      H31    1 N31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H62    1 C62 
CONECT      H52    1 C52 
CONECT      H1     1 O52 
CONECT      H42    1 C42 
CONECT      H11    1 C11 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT      H61    1 O61 
CONECT      H41    1 C41 
CONECT      H2     1 O41 
CONECT      H3     1 C31 
CONECT      H4     1 O31 
CONECT      H21    1 C21 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      H32    1 C32 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H12    1 C12 
CONECT      H5     1 N12 
CONECT      H24    1 C24 
CONECT      H28    1 O28 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 N27 
CONECT     2H27    1 N27 
END
HET    AB6             80
HETNAM     AB6 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-
HETNAM   2 AB6 2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-
HETNAM   3 AB6 AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-
HETNAM   4 AB6 HYDROXYBUTANAMIDE
FORMUL      AB6    C21 H44 N6 O9

RESIDUE   AB7     16
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB  1HGC 2HGC 3HGC 
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     3HGC    1 CG  
xxCONECT      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 1H88 2H88 3H88 
CONECT      O87    2 C88  C79 
CONECT      C79    3 O87  C77  C80 
CONECT      C80    3 C79  O85  C81 
CONECT      O85    2 C80  H85 
CONECT      C81    3 C80  H81  C83 
CONECT      C83    3 C81  H83  C76 
CONECT      C77    3 C79  C76  H77 
CONECT      C76    3 C83  C77  C73 
CONECT      C73    4 C76 1H73 2H73  N1  
CONECT      N1     3 C73  C10  C2  
CONECT      C2     4 N1   C4   H2   C62 
CONECT      C62    4 C2  1H62 2H62  C65 
CONECT      C65    3 C62  O66  N67 
CONECT      N67    3 C65  H67  C69 
CONECT      C69    4 N67 1H69 2H69 3H69 
CONECT      O66    1 C65 
CONECT      C4     4 C2   C7  1H4  2H4  
CONECT      C7     4 C4   O9   H7   C12 
CONECT      O9     2 C7   C10 
CONECT      C10    3 N1   O9   O11 
CONECT      O11    1 C10 
CONECT      C12    4 C7  1H12 2H12  C15 
CONECT      C15    4 C12 1H15 2H15  C18 
CONECT      C18    4 C15  H18  C36  C20 
CONECT      C20    4 C18  C22  C31  H20 
CONECT      C31    3 C20  C32  C29 
CONECT      C32    3 C31  C34  H32 
CONECT      C34    3 C32  C36  H34 
CONECT      C36    4 C18  C34  H36  C38 
CONECT      C38    4 C36 1H38 2H38 3H38 
CONECT      C29    3 C31  H29  C27 
CONECT      C27    4 C29  H27  C42  C24 
CONECT      C42    4 C27 1H42 2H42 3H42 
CONECT      C24    4 C27 1H24 2H24  C22 
CONECT      C22    4 C20  C24  H22  O46 
CONECT      O46    2 C22  C47 
CONECT      C47    3 O46  O48  C49 
CONECT      O48    1 C47 
CONECT      C49    4 C47  H49  C58  C51 
CONECT      C58    4 C49 1H58 2H58 3H58 
CONECT      C51    4 C49 1H51 2H51  C54 
CONECT      C54    4 C51 1H54 2H54 3H54 
CONECT      H85    1 O85 
CONECT      H81    1 C81 
CONECT      H83    1 C83 
CONECT      H77    1 C77 
CONECT     1H88    1 C88 
CONECT     2H88    1 C88 
CONECT     3H88    1 C88 
CONECT     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT      H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H18    1 C18 
CONECT      H36    1 C36 
CONECT      H34    1 C34 
CONECT      H32    1 C32 
CONECT      H29    1 C29 
CONECT      H27    1 C27 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H22    1 C22 
CONECT      H49    1 C49 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     3H58    1 C58 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT      H20    1 C20 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT      H67    1 N67 
CONECT     1H69    1 C69 
CONECT     2H69    1 C69 
CONECT     3H69    1 C69 
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-
HETSYN   3 AB8 METHYLCARBAMOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}
HETSYN   4 AB8 -3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL
HETSYN   5 AB8 ESTER
HETNAM     AB8 (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-
HETNAM   2 AB8 METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,
HETNAM   3 AB8 3-OXAZINAN-6-YL}ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-
HETNAM   4 AB8 HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE
FORMUL      AB8    C34 H48 N2 O7

RESIDUE   AB9     78
CONECT      C11    4 O11  O51  C21  H11 
CONECT      C12    4 C22  C62  N12  H12 
CONECT      C21    4 C11  C31  N21  H21 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C23    3 N12  O36  C24 
CONECT      C24    4 C23  O28  C25  H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  N27 1H26 2H26 
CONECT      C29    4 C30  O62 1H29 2H29 
CONECT      C30    4 C29  N31 1H30 2H30 
CONECT      C31    4 C21  C41  O31  H3  
CONECT      C32    4 C22  C42  N32  H32 
CONECT      C33    4 N34  C35 1H33 2H33 
CONECT      C35    4 C33  N31 1H35 2H35 
CONECT      O11    2 C11  C42 
CONECT      N21    3 C21 1H21 2H21 
CONECT      O31    2 C31  H4  
CONECT      C41    4 C31  C51  O41  H41 
CONECT      O41    2 C41  H2  
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  N61 1H61 2H61 
CONECT      N61    3 C61 1H1  2H1  
CONECT      N12    3 C12  C23  H5  
CONECT      N32    3 C32 1H32 2H32 
CONECT      C42    4 C32  O11  C52  H42 
CONECT      C52    4 C42  C62  O52  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 1H34 2H34 
CONECT      O36    1 C23 
CONECT      N27    3 C26 1H27 2H27 
CONECT      O28    2 C24  H28 
CONECT     1H34    1 N34 
CONECT     2H34    1 N34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H31    1 N31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H62    1 C62 
CONECT      H52    1 C52 
CONECT      H1     1 O52 
CONECT      H42    1 C42 
CONECT      H11    1 C11 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H1     1 N61 
CONECT     2H1     1 N61 
CONECT      H41    1 C41 
CONECT      H2     1 O41 
CONECT      H3     1 C31 
CONECT      H4     1 O31 
CONECT      H21    1 C21 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      H32    1 C32 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H12    1 C12 
CONECT      H5     1 N12 
CONECT      H24    1 C24 
CONECT      H28    1 O28 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 N27 
CONECT     2H27    1 N27 
END
HET    AB9             78
HETNAM     AB9 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-
HETNAM   2 AB9 AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-
HETNAM   3 AB9 ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-
HETNAM   4 AB9 HYDROXYBUTANAMIDE
FORMUL      AB9    C20 H43 N7 O8

RESIDUE   ABA     16
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB  1HG  2HG  3HG  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
xxCONECT      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 1H54 2H54 
CONECT      C53    4 N1   C52  CP  HC53 
CONECT      C52    4 C53  C51 1H52 2H52 
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  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     4 CG   NE  1HCD 2HCD 
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
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  1HC2 2HC2 3HC2 
CONECT      O2     1 C1  
CONECT      C      3 CA   O    C5  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     3HC2    1 C2  
CONECT     HC51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     HC53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT      HCA    1 CA  
CONECT     HC63    1 C63 
CONECT     HC64    1 C64 
CONECT     HC65    1 C65 
CONECT     HC66    1 C66 
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT      HNE    1 NE  
CONECT      HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT      HO1    1 O1  
CONECT      H      1 N   
END
HET    ABB             57
HETNAM     ABB (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-
HETNAM   2 ABB 1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-
HETNAM   3 ABB PYRROLIDINECARBOXAMIDE
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 1H6G 2H6G 3H6G 
CONECT      O5G    2 C1G  C5G 
CONECT      O2G    2 C2G GHO2 
CONECT      O3G    2 C3G GHO3 
CONECT      O4G    2 C4G GHO4 
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 1H6H 2H6H 
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 1H6I 2H6I 
CONECT      C7I    3 C1I  C5I  H7I 
CONECT      O2I    2 C2I IHO2 
CONECT      O3I    2 C3I IHO3 
CONECT      O4I    2 C1H  C4I 
CONECT      O6I    2 C6I IHO6 
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 1H6J 2H6J 3H6J 
CONECT      O5J    2 C1J  C5J 
CONECT      O2J    2 C2J JHO2 
CONECT      O3J    2 C3J JHO3 
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 1H6K 2H6K 
CONECT      O5K    2 C1K  C5K 
CONECT      O2K    2 C2K KHO2 
CONECT      O3K    2 C3K KHO3 
CONECT      O4K    2 C1J  C4K 
CONECT      O6K    2 C6K KHO6 
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 1H6L 2H6L 3H6L 
CONECT      O5L    2 C1L  C5L 
CONECT      O2L    2 C2L LHO2 
CONECT      O3L    2 C3L LHO3 
CONECT      O4L    2 C1K  C4L 
CONECT      O1L    2 C1L LHO1 
CONECT      H1G    1 C1G 
CONECT      H2G    1 C2G 
CONECT      H3G    1 C3G 
CONECT      H4G    1 C4G 
CONECT      H5G    1 C5G 
CONECT     1H6G    1 C6G 
CONECT     2H6G    1 C6G 
CONECT     3H6G    1 C6G 
CONECT     GHO2    1 O2G 
CONECT     GHO3    1 O3G 
CONECT     GHO4    1 O4G 
CONECT      H1H    1 C1H 
CONECT      H2H    1 C2H 
CONECT      H3H    1 C3H 
CONECT      H4H    1 C4H 
CONECT      H5H    1 C5H 
CONECT     1H6H    1 C6H 
CONECT     2H6H    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     1H6I    1 C6I 
CONECT     2H6I    1 C6I 
CONECT      H7I    1 C7I 
CONECT     IHO2    1 O2I 
CONECT     IHO3    1 O3I 
CONECT     IHO6    1 O6I 
CONECT      H1J    1 C1J 
CONECT      H2J    1 C2J 
CONECT      H3J    1 C3J 
CONECT      H4J    1 C4J 
CONECT      H5J    1 C5J 
CONECT     1H6J    1 C6J 
CONECT     2H6J    1 C6J 
CONECT     3H6J    1 C6J 
CONECT     JHO2    1 O2J 
CONECT     JHO3    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     1H6K    1 C6K 
CONECT     2H6K    1 C6K 
CONECT     KHO2    1 O2K 
CONECT     KHO3    1 O3K 
CONECT     KHO6    1 O6K 
CONECT      H1L    1 C1L 
CONECT      H2L    1 C2L 
CONECT      H3L    1 C3L 
CONECT      H4L    1 C4L 
CONECT      H5L    1 C5L 
CONECT     1H6L    1 C6L 
CONECT     2H6L    1 C6L 
CONECT     3H6L    1 C6L 
CONECT     LHO2    1 O2L 
CONECT     LHO3    1 O3L 
CONECT     LHO1    1 O1L 
END
HET    ABC            127
HETNAM     ABC MODIFIED ACARBOSE HEXASACCHARIDE
FORMUL      ABC    C37 H63 N1 O26

RESIDUE   ABD    129
CONECT      C1L    4 O1L  C2L  O5L  H1L 
CONECT      O1L    2 C1L HO1L 
CONECT      C2L    4 C1L  O2L  C3L  H2L 
CONECT      O2L    2 C2L HO2L 
CONECT      C3L    4 C2L  O3L  C4L  H3L 
CONECT      O3L    2 C3L HO3L 
CONECT      C4L    4 C3L  C5L  O4L  H4L 
CONECT      C5L    4 C4L  O5L  C6L  H5L 
CONECT      O5L    2 C1L  C5L 
CONECT      C6L    4 C5L  O6L 1H6L 2H6L 
CONECT      O6L    2 C6L HO6L 
CONECT      O4L    2 C4L  C1K 
CONECT      C1K    4 O4L  C2K  O5K  H1K 
CONECT      C2K    4 C1K  O2K  C3K  H2K 
CONECT      O2K    2 C2K HO2K 
CONECT      C3K    4 C2K  O3K  C4K  H3K 
CONECT      O3K    2 C3K HO3K 
CONECT      C4K    4 C3K  C5K  O4K  H4K 
CONECT      C5K    4 C4K  O5K  C6K  H5K 
CONECT      O5K    2 C1K  C5K 
CONECT      C6K    4 C5K  O6K 1H6K 2H6K 
CONECT      O6K    2 C6K HO6K 
CONECT      O4K    2 C4K  C1J 
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 1H6J 2H6J 3H6J 
CONECT      N1J    3 C4J  C1I HN1J 
CONECT      C1I    4 N1J  C2I  O5I  H1I 
CONECT      C2I    4 C1I  O2I  C3I  H2I 
CONECT      O2I    2 C2I HO2I 
CONECT      C3I    4 C2I  O3I  C4I  H3I 
CONECT      O3I    2 C3I HO3I 
CONECT      C4I    4 C3I  C5I  O4I  H4I 
CONECT      C5I    4 C4I  O5I  C6I  H5I 
CONECT      O5I    2 C1I  C5I 
CONECT      C6I    4 C5I  O6I 1H6I 2H6I 
CONECT      O6I    2 C6I HO6I 
CONECT      O4I    2 C4I  C1H 
CONECT      C1H    4 O4I  C2H  O5H  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    4 C3H  C5H  O4H  H4H 
CONECT      C5H    4 C4H  O5H  C6H  H5H 
CONECT      O5H    2 C1H  C5H 
CONECT      C6H    4 C5H  O6H 1H6H 2H6H 
CONECT      O6H    2 C6H HO6H 
CONECT      O4H    2 C4H  C1G 
CONECT      C1G    4 O4H  C2G  O5G  H1G 
CONECT      C2G    4 C1G  O2G  C3G  H2G 
CONECT      O2G    2 C2G HO2G 
CONECT      C3G    4 C2G  O3G  C4G  H3G 
CONECT      O3G    2 C3G HO3G 
CONECT      C4G    4 C3G  O4G  C5G  H4G 
CONECT      O4G    2 C4G 4HOG 
CONECT      C5G    4 C4G  O5G  C6G  H5G 
CONECT      O5G    2 C1G  C5G 
CONECT      C6G    4 C5G  O6G 1H6G 2H6G 
CONECT      O6G    2 C6G HO6G 
CONECT      H1L    1 C1L 
CONECT     HO1L    1 O1L 
CONECT      H2L    1 C2L 
CONECT     HO2L    1 O2L 
CONECT      H3L    1 C3L 
CONECT     HO3L    1 O3L 
CONECT      H4L    1 C4L 
CONECT      H5L    1 C5L 
CONECT     1H6L    1 C6L 
CONECT     2H6L    1 C6L 
CONECT     HO6L    1 O6L 
CONECT      H1K    1 C1K 
CONECT      H2K    1 C2K 
CONECT     HO2K    1 O2K 
CONECT      H3K    1 C3K 
CONECT     HO3K    1 O3K 
CONECT      H4K    1 C4K 
CONECT      H5K    1 C5K 
CONECT     1H6K    1 C6K 
CONECT     2H6K    1 C6K 
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     1H6J    1 C6J 
CONECT     2H6J    1 C6J 
CONECT     3H6J    1 C6J 
CONECT     HN1J    1 N1J 
CONECT      H1I    1 C1I 
CONECT      H2I    1 C2I 
CONECT     HO2I    1 O2I 
CONECT      H3I    1 C3I 
CONECT     HO3I    1 O3I 
CONECT      H4I    1 C4I 
CONECT      H5I    1 C5I 
CONECT     1H6I    1 C6I 
CONECT     2H6I    1 C6I 
CONECT     HO6I    1 O6I 
CONECT      H1H    1 C1H 
CONECT      H2H    1 C2H 
CONECT     HO2H    1 O2H 
CONECT      H3H    1 C3H 
CONECT     HO3H    1 O3H 
CONECT      H4H    1 C4H 
CONECT      H5H    1 C5H 
CONECT     1H6H    1 C6H 
CONECT     2H6H    1 C6H 
CONECT     HO6H    1 O6H 
CONECT      H1G    1 C1G 
CONECT      H2G    1 C2G 
CONECT     HO2G    1 O2G 
CONECT      H3G    1 C3G 
CONECT     HO3G    1 O3G 
CONECT      H4G    1 C4G 
CONECT      H5G    1 C5G 
CONECT     1H6G    1 C6G 
CONECT     2H6G    1 C6G 
CONECT     4HOG    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  1H3  2H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
END
HET    ABE             22
HETNAM     ABE ABEQUOSE
FORMUL      ABE    C6 H12 O4

RESIDUE   ABF     25
CONECT      C1'    4 O1'  C2'  O1   H1' 
CONECT      O1'    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 O1'  C3'  C5'  H4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  P'  
CONECT      P'     4 O5' O1P' O2P' O3P' 
CONECT     O1P'    1 P'  
CONECT     O2P'    2 P'   HO' 
CONECT     O3P'    2 P'   HOA 
CONECT      O1     2 C1'  H1  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H1     1 O1  
CONECT      H4'    1 C4' 
CONECT      HA     1 O2' 
CONECT      H3'    1 C3' 
CONECT      HB     1 O3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      HO'    1O2P' 
CONECT      HOA    1O3P' 
END
HET    ABF             25
HETNAM     ABF BETA-D-ARABINOFURANOSE-5'-PHOSPHATE
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  2H3B 1H3B 
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' 2H5' 1H5' 
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  2H6  1H6  
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' 1H2O 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3' 1H3O 
CONECT     2H3B    1 C3B 
CONECT     1H3B    1 C3B 
CONECT     2H5'    1 C5' 
CONECT     1H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H2'    1 C2' 
CONECT     1H2O    1 O2' 
CONECT      H3'    1 C3' 
CONECT     1H3O    1 O3' 
CONECT     2H6     1 N6  
CONECT     1H6     1 N6  
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
xxCONECT      H2G    1 O2G 
xxCONECT      H3G    1 O3G 
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  1HN  2HN  
CONECT      CA     4 N    C    CB   HCA 
CONECT      C      3 CA   O    OT  
CONECT      O      1 C   
CONECT      OT     2 C   1HOT 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     4 CG   CE  1HCD 2HCD 
CONECT      CE     4 CD   B   1HCE 2HCE 
CONECT      B      4 CE   O2   O1   O3  
CONECT      O2     2 B    HO2 
CONECT      O1     2 B    HO1 
CONECT      O3     2 B    HO3 
CONECT     1HOT    1 OT  
CONECT      HCA    1 CA  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    ABH             28
HETNAM     ABH 2(S)-AMINO-6-BORONOHEXANOIC ACID
FORMUL      ABH    C6 H15 N1 O5 B1 1-

RESIDUE   ABI     21
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     3 C7  1HH2 2HH2 
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     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    1 N2  
CONECT      HN4    1 N4  
END
HET    ABI             21
HETNAM     ABI 5-AMIDINO-BENZIMIDAZOLE
FORMUL      ABI    C8 H9 N4 1+

RESIDUE   ABK     18
CONECT      N      3 CA   HN1  HN2 
CONECT      CA     4 N    CB   C1   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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     1HB     1 CB  
CONECT     2HB     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 N1 O3 F2

RESIDUE   ABL     46
CONECT      O6     2 C6   HO6 
CONECT      C6     4 O6   C5  1H6  2H6  
CONECT      C5     4 C6   N5   C4   H5  
CONECT      N5     3 C5   C1   HN5 
CONECT      C4     4 C5   O4   C3   H4  
CONECT      O4     2 C4   C1A 
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 N5   C2   O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      C1A    4 O4   C2A  O5A  H1A 
CONECT      C2A    4 C1A  O2A  C3A  H2A 
CONECT      O2A    2 C2A OH2A 
CONECT      C3A    4 C2A  O3A  C4A  H3A 
CONECT      O3A    2 C3A OH3A 
CONECT      C4A    4 C3A  O4A  C5A  H4A 
CONECT      O4A    2 C4A OH4A 
CONECT      C5A    4 C4A  C6A  O5A  H5A 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
CONECT      O6A    2 C6A OH6A 
CONECT      O5A    2 C1A  C5A 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      HN5    1 N5  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT     OH2A    1 O2A 
CONECT      H3A    1 C3A 
CONECT     OH3A    1 O3A 
CONECT      H4A    1 C4A 
CONECT     OH4A    1 O4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     OH6A    1 O6A 
END
HET    ABL             46
HETSYN     ABL 5-AMINO-5-DEOXY-CELLOBIONO-1,5-LACTAM
HETNAM     ABL 6-HYDROXYMETHYL-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-
HETNAM   2 ABL TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDINE-2,3,4-TRIOL
FORMUL      ABL    C12 H23 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   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
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     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
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   1HN  2HN  
CONECT      C      4 N    C1  1H   2H   
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H      1 C   
CONECT     2H      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 1H18 2H18 3H18 
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  H14  C15 
CONECT      C15    3 C14  H15  C10 
CONECT      C10    3 C11  C15  C8  
CONECT      C8     3 C10  C9   C7  
CONECT      C9     3 C8   H9   C4  
CONECT      C7     3 C8   H7   C6  
CONECT      C6     3 C7   H6   C5  
CONECT      C5     3 C6   C4   C2  
CONECT      C4     3 C9   C5   N3  
CONECT      N3     3 C4   H3   N1  
CONECT      N1     2 N3   C2  
CONECT      C2     3 C5   N1   C19 
CONECT      C19    3 C2   N21  N20 
CONECT      N21    3 C19  H21  C22 
CONECT      C22    3 N21  C27  C23 
CONECT      C27    3 C22  H27  C26 
CONECT      C26    3 C27  H26  C25 
CONECT      C25    3 C26  H25  C24 
CONECT      C24    3 C25  H24  C23 
CONECT      C23    3 C22  C24  N20 
CONECT      N20    2 C19  C23 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    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-
HETNAM   2 ABO METHOXYPHENOL
FORMUL      ABO    C21 H16 N4 O2

RESIDUE   ABP     42
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  BR8  
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    ABP             42
HETNAM     ABP 8-BROMOADENOSINE-5'-DIPHOSPHATE
FORMUL      ABP    C10 H14 N5 O10 BR1 P2

RESIDUE   ABR     53
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N9   C2* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   N6   C5  
CONECT      N6     3 C6   H6   CB  
CONECT      CA     4 HA   OA   CB   CS6 
CONECT      OA     2 CA   HOA 
CONECT      CB     4 N6   CA   HB1  HB2 
CONECT      CS6    3 CA   CS1  CS5 
CONECT      CS1    3 CS6  HS1  CS2 
CONECT      CS5    3 CS6  HS5  CS4 
CONECT      CS2    3 CS1  HS2  CS3 
CONECT      CS4    3 CS5  HS4  CS3 
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* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    ABR             53
HETNAM     ABR (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-
HETNAM   2 ABR MONOPHOSPHATE
FORMUL      ABR    C18 H22 N5 O7 P1

RESIDUE   ABS     53
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N9   C2* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   N6   C5  
CONECT      N6     3 C6   H6   CB  
CONECT      CA     4 HA   OA   CB   CS6 
CONECT      OA     2 CA   HOA 
CONECT      CB     4 N6   CA   HB1  HB2 
CONECT      CS6    3 CA   CS1  CS5 
CONECT      CS1    3 CS6  HS1  CS2 
CONECT      CS5    3 CS6  HS5  CS4 
CONECT      CS2    3 CS1  HS2  CS3 
CONECT      CS4    3 CS5  HS4  CS3 
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* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    ABS             53
HETNAM     ABS (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-
HETNAM   2 ABS MONOPHOSPHATE
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  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  B1A  O2A  O5* 
CONECT      B1A    2 PA   HBA 
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H5  2H5  3H5  
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  N3*  H3* 
CONECT      N3*    2 C3*  N4* 
CONECT      N4*    2 N3*  N5* 
CONECT      N5*    1 N4* 
CONECT     1H5     1 C5A 
CONECT     2H5     1 C5A 
CONECT     3H5     1 C5A 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
CONECT      HBA    1 B1A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    ABT             48
HETNAM     ABT 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO
HETNAM   2 ABT TRIPHOSPHATE
FORMUL      ABT    C10 H17 B1 N5 O12 P3

RESIDUE   ABU     16
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HE2 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      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   ABW     44
CONECT      C1     4 C14  C4   C13  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  1H4  2H4  
CONECT      C5     3 C3   O1   O2  
CONECT      O1     2 C5   HO1 
CONECT      O2     1 C5  
CONECT      N2     3 C8   C6   HN2 
CONECT      C6     3 N2   C7   O4  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      O4     1 C6  
CONECT      C8     4 C13  N2   C2   H8  
CONECT      C2     4 C8   C9  1H2  2H2  
CONECT      C9     4 C2   C10  C15  H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C15    4 C9  1H15 2H15 3H15 
CONECT      C14    3 C1   O5   O3  
CONECT      O3     1 C14 
CONECT      O5     2 C14  C16 
CONECT      C16    4 O5  1H16 2H16 3H16 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      H13    1 C13 
CONECT      H8     1 C8  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HN2    1 N2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
xxCONECT      HO1    1 O1  
END
HET    ABW             44
HETNAM     ABW 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-
HETNAM   2 ABW DIDEOXY-4-(METHOXYCARBONYL)PENTONIC ACID
FORMUL      ABW    C14 H23 N1 O6

RESIDUE   ABX     45
CONECT      C1     4 C13  C4   C2   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  1H4  2H4  
CONECT      C5     3 C3   O1   O2  
CONECT      O1     2 C5   HO1 
CONECT      O2     1 C5  
CONECT      N2     3 C8   C6   HN2 
CONECT      C6     3 N2   C7   O3  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      O3     1 C6  
CONECT      C8     4 C2   N2   C9   H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11  C12  H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C13    3 C1   O5   O4  
CONECT      O4     1 C13 
CONECT      O5     2 C13  C14 
CONECT      C14    4 O5  1H14 2H14 3H14 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN2    1 N2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
xxCONECT      HO1    1 O1  
END
HET    ABX             45
HETNAM     ABX 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)
HETNAM   2 ABX PROLINE
FORMUL      ABX    C14 H24 N2 O5

RESIDUE   ABY     51
CONECT      C7'    4 O4' 1H7' 2H7' 3H7' 
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 1H'  2H'  
CONECT      SG2    2 C'   CB2 
CONECT      CB2    4 SG2  CA2 1HB2 2HB2 
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 1HG1 2HG1 
CONECT      CB1    4 CG1  CA1 1HB1 2HB1 
CONECT      CA1    4 CB1  N1  1HA1 2HA1 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   H32 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    1 C7' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT     1H'     1 C'  
CONECT     2H'     1 C'  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HA2    1 CA2 
CONECT      HN2    1 N2  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      H32    1 O32 
END
HET    ABY             51
HETNAM     ABY N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-
HETNAM   2 ABY CYSTEINYLGLYCINE
FORMUL      ABY    C17 H25 N3 O5 S1

RESIDUE   ABZ     41
CONECT      C1     3 C7   C2   C6  
CONECT      C7     4 C1   C8  1H7  2H7  
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 1HN4 2HN4 
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      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H10    1 N10 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    ABZ             41
HETNAM     ABZ 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]
HETNAM   2 ABZ TRIAZIN-2-YLAMINO]-BENZONITRILE
FORMUL      ABZ    C19 H14 N7 CL1

RESIDUE   AC0     17
CONECT      O1     1 C7  
CONECT      C7     3 O1   C8   C1  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C1     3 C7   C6   C2  
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     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
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   C3A  HC2 
CONECT      C4     4 C3B  O4   C5B  HC4 
CONECT      C3A    4 C2   O3A  C4A 3HCA 
CONECT      O3A    2 C3A 3HOA 
CONECT      C4A    4 C3A  N4A  C5A 4HCA 
CONECT      N4A    3 C4A  C1B  HN4 
CONECT      C5A    4 C4A  O5   C6A 5HCA 
CONECT      O5     2 C1   C5A 
CONECT      C6A    4 C5A 1H6A 2H6A 3H6A 
CONECT      C1B    4 N4A  C2B  C7B 1HCB 
CONECT      C2B    4 C1B  O2B  C3B 2HCB 
CONECT      O2B    2 C2B HO2B 
CONECT      C3B    4 C4   C2B  O3B 3HCB 
CONECT      O3B    2 C3B 3HOB 
CONECT      O4     2 C4   HO4 
CONECT      C5B    3 C4   C7B  C6B 
CONECT      C7B    3 C1B  C5B  HC7 
CONECT      C6B    4 C5B  O6B 1HC6 2HC6 
CONECT      O6B    2 C6B HO6B 
CONECT      O1     2 C1   HO1 
CONECT      HO4    1 O4  
CONECT     HO6B    1 O6B 
CONECT     1HC6    1 C6B 
CONECT     2HC6    1 C6B 
CONECT      HC4    1 C4  
CONECT     3HCB    1 C3B 
CONECT     3HOB    1 O3B 
CONECT     2HCB    1 C2B 
CONECT     HO2B    1 O2B 
CONECT      HC7    1 C7B 
CONECT     1HCB    1 C1B 
CONECT      HN4    1 N4A 
CONECT     4HCA    1 C4A 
CONECT     5HCA    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT     3HCA    1 C3A 
CONECT     3HOA    1 O3A 
END
HET    AC1             45
HETSYN     AC1 N-[4-HYDROXYMETHYL-CYCLOHEXAN-6-YL-1,2,3-TRIOL]-4,6-
HETSYN   2 AC1 DIDEOXY-4-AMINOGLUCOPYRANOSIDE
HETNAM     AC1 6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-
HETNAM   2 AC1 2-ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL
FORMUL      AC1    C13 H23 N1 O8

RESIDUE   AC2     27
CONECT      C3*    4 O3*  C2* 1H3* 2H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O1* 1H2* 2H2* 
CONECT      O1*    2 C2*  C1* 
CONECT      C1*    4 O1*  N9  1H1* 2H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    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      H1     1 O1  
CONECT      H2     1 C1  
CONECT      H3     1 C2  
CONECT      H4     1 C3  
CONECT      H5     1 O2  
CONECT      H6     1 C   
CONECT      H7     1 C4  
CONECT      H8     1 C4  
CONECT      H9     1 N3  
CONECT      H10    1 N3  
CONECT      H11    1 N2  
CONECT      H12    1 N2  
CONECT      H13    1 C5  
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 1HB1 2HB1 
CONECT      CB2    4 CA   CG2 1HB2 2HB2 
CONECT      OXT    2 C    HXT 
CONECT      CG1    4 CB1  CG2 1HG1 2HG1 
CONECT      CG2    4 CB2  CG1 1HG2 2HG2 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HXT    1 OXT 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    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 C6   O1   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   C5  
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  1H8  2H8  3H8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    AC6             18
HETNAM     AC6 P-HYDROXYACETOPHENONE
FORMUL      AC6    C8 H8 O2

RESIDUE   AC9     43
CONECT     CR      6 O2   O1   O3   O4   O6   O5  
CONECT      O1     2CR    C1  
CONECT      O2     2CR    C3  
CONECT      O3     2CR    C6  
CONECT      O4     2CR    C8  
CONECT      O5     2CR    C11 
CONECT      O6     2CR    C13 
CONECT      C1     3 O1   C2   C4  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 O2   C2   C5  
CONECT      C4     4 C1  1H4  2H4  3H4  
CONECT      C5     4 C3  1H5  2H5  3H5  
CONECT      C6     3 O3   C7   C9  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 O4   C7   C10 
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C11    3 O5   C12  C14 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 O6   C12  C15 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      H2     1 C2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    AC9             43
HETNAM     AC9 TRISACETYLACETONATOCHROMIUM(III)
FORMUL      AC9    C15 H21 O6 CR1

RESIDUE   ACA     22
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N6  1H6  2H6  
CONECT      N6     3 C6  1HN6 2HN6 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN6    1 N6  
CONECT     2HN6    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      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   N2   H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     4 C2   C4   C    H3  
CONECT      C      3 C3   O    OXT 
CONECT      O      1 C   
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      OXT    2 C    HXT 
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
xxCONECT      HXT    1 OXT 
END
HET    ACB             19
HETSYN     ACB D-METHYL ASPARTIC ACID
HETNAM     ACB 3-METHYL-ASPARTIC ACID
FORMUL      ACB    C5 H9 N1 O4

RESIDUE   ACC     48
CONECT      C1     3 O6   N2   C3  
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 2H5  1H5  
CONECT      O6     1 C1  
CONECT      N7     3 C3   C8   H7  
CONECT      C8     3 N7   C9   O27 
CONECT      C9     4 C8   C10 2H9  1H9  
CONECT      C10    4 C9   C13 2H10 1H10 
CONECT      C13    4 C10  C16 2H13 1H13 
CONECT      C16    4 C13  N19  C20  H16 
CONECT      N19    4 C16 3H19 2H19 1H19 
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 2H35 1H35 
CONECT      S37    2 C35  H37 
CONECT      S41    2 C5   C42 
CONECT      C42    4 S41 3H42 2H42 1H42 
CONECT      H2     1 N2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT      H7     1 N7  
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     2H10    1 C10 
CONECT     1H10    1 C10 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT      H16    1 C16 
CONECT     3H19    1 N19 
CONECT     2H19    1 N19 
CONECT     1H19    1 N19 
xxCONECT      H25    1 O25 
CONECT      H37    1 S37 
CONECT     2H35    1 C35 
CONECT     1H35    1 C35 
CONECT     3H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
xxCONECT      H21    1 O21 
END
HET    ACC             48
HETNAM     ACC N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-
HETNAM   2 ACC METHYLCYSTEINE
FORMUL      ACC    C13 H24 N3 O6 S2 1+

RESIDUE   ACD     54
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
xxCONECT      HO2    1 O2  
END
HET    ACD             54
HETNAM     ACD ARACHIDONIC ACID
FORMUL      ACD    C20 H32 O2

RESIDUE   ACE      6
CONECT      C      2 O    CH3 
CONECT      O      1 C   
CONECT      CH3    4 C   1H   2H   3H   
CONECT     1H      1 CH3 
CONECT     2H      1 CH3 
CONECT     3H      1 CH3 
END
HET    ACE              6
HETNAM     ACE ACETYL GROUP
FORMUL      ACE    C2 H3 O1

RESIDUE   ACF     50
CONECT      C1     3 C2   O3   N8  
CONECT      C2     4 C1   N7   H2   C4  
CONECT      C4     4 C2  1H4  2H4   C5  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C9   H6   N7  
CONECT      C9     4 C6   O11 1H9  2H9  
CONECT      O3     1 C1  
CONECT      N7     3 C2   C6   HN7 
CONECT      N8     3 C1   C20  C17 
CONECT      C10    3 C16  O11  C12 
CONECT      O11    2 C9   C10 
CONECT      C12    3 C10 CL23  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C24  C16 
CONECT      C16    3 C10  C15  H16 
CONECT      C17    4 N8   C18  H17  C21 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 N8   C19 1H20 2H20 
CONECT      C21    4 C17 1H21 2H21  N22 
CONECT      N22    3 C21 1H22 2H22 
CONECT      C24    3 C15  O26  O25 
CONECT     CL23    1 C12 
CONECT      O25    1 C24 
CONECT      O26    2 C24 HO26 
xxCONECT     HO26    1 O26 
CONECT      H16    1 C16 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H6     1 C6  
CONECT      HN7    1 N7  
CONECT      H2     1 C2  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
END
HET    ACF             50
HETNAM     ACF 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]
HETNAM   2 ACF CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID
FORMUL      ACF    C18 H24 N3 O4 CL1

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 1H6A 2H6A 
CONECT      C7A    3 C1A  C5A  H7A 
CONECT      O2A    2 C2A 2HOA 
CONECT      O3A    2 C3A 3HOA 
CONECT      O4A    2 C4A  C1E 
CONECT      O6A    2 C6A 6HOA 
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 1H6B 2H6B 3H6B 
CONECT      N4B    3 C1A  C4B  HN4 
CONECT      O2B    2 C2B 2HOB 
CONECT      O3B    2 C3B 3HOB 
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 1H6C 2H6C 
CONECT      O2C    2 C2C 2HOC 
CONECT      O3C    2 C3C 3HOC 
CONECT      O4C    2 C1B  C4C 
CONECT      O5C    2 C1C  C5C 
CONECT      O6C    2 C6C 6HOC 
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 1H6D 2H6D 
CONECT      O1D    2 C1D 1HOD 
CONECT      O2D    2 C2D 2HOD 
CONECT      O3D    2 C3D 3HOD 
CONECT      O4D    2 C1C  C4D 
CONECT      O5D    2 C1D  C5D 
CONECT      O6D    2 C6D 6HOD 
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 1H6E 2H6E 3H6E 
CONECT      O2E    2 C2E 2HOE 
CONECT      O3E    2 C3E 3HOE 
CONECT      O4E    2 C4E 4HOE 
CONECT      O5E    2 C1E  C5E 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H7A    1 C7A 
CONECT     2HOA    1 O2A 
CONECT     3HOA    1 O3A 
CONECT     6HOA    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     3H6B    1 C6B 
CONECT      HN4    1 N4B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
CONECT      H1C    1 C1C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     2HOC    1 O2C 
CONECT     3HOC    1 O3C 
CONECT     6HOC    1 O6C 
CONECT      H1D    1 C1D 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
CONECT      H4D    1 C4D 
CONECT      H5D    1 C5D 
CONECT     1H6D    1 C6D 
CONECT     2H6D    1 C6D 
CONECT     1HOD    1 O1D 
CONECT     2HOD    1 O2D 
CONECT     3HOD    1 O3D 
CONECT     6HOD    1 O6D 
CONECT      H1E    1 C1E 
CONECT      H2E    1 C2E 
CONECT      H3E    1 C3E 
CONECT      H4E    1 C4E 
CONECT      H5E    1 C5E 
CONECT     1H6E    1 C6E 
CONECT     2H6E    1 C6E 
CONECT     3H6E    1 C6E 
CONECT     2HOE    1 O2E 
CONECT     3HOE    1 O3E 
CONECT     4HOE    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  1H2  2H2  
CONECT      C3     4 C2   O4  1H3  2H3  
CONECT      O4     2 C3   C5  
CONECT      C5     3 O4   C6   O7  
CONECT      O7     1 C5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C8     4 N1  1H8  2H8  3H8  
CONECT      C9     4 N1  1H9  2H9  3H9  
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    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  1H6  2H6  
CONECT      C7     3 C1   C5   H7  
CONECT      N1     3 C1  1HN1 2HN1 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1HN1    1 N1  
CONECT     2HN1    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 C10  C8   H9  
CONECT      C14    3 C10  N1   C13 
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 N1 O5 CL1 F3

RESIDUE   ACK     34
CONECT      O3P    1 P   
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    2 P    HO1 
CONECT      O2P    2 P    C2* 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4*  C2*  H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3* 1H3* 2H3* 
CONECT      O3*    2 C3*  H3* 
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  1H6N 2H6N 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C2*    4 O2P  C5*  C1*  H2* 
CONECT      H2*    1 C2* 
CONECT      H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 O3* 
CONECT      H8     1 C8  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H2     1 C2  
xxCONECT      HO1    1 O1P 
END
HET    ACK             34
HETNAM     ACK (3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-
HETNAM   2 ACK (HYDROXYMETHYL)TETRAHYDROFURO[3,4-D][1,3,2]
HETNAM   3 ACK DIOXAPHOSPHOL-2-OL 2-OXIDE
FORMUL      ACK    C10 H12 N5 O6 P1

RESIDUE   ACL     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
CONECT      C      3 CA   CM   O   
CONECT      O      1 C   
CONECT      CM     4 C   1HM  2HM  CL   
CONECT     CL      1 CM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT      HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
END
HET    ACL             28
HETNAM     ACL DEOXY-CHLOROMETHYL-ARGININE
FORMUL      ACL    C7 H15 N4 O1 CL1

RESIDUE   ACM      9
CONECT      C1     3 C2   O    N   
CONECT      O      1 C1  
CONECT      N      3 C1  1HN  2HN  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    ACM              9
HETNAM     ACM ACETAMIDE
FORMUL      ACM    C2 H5 N1 O1

RESIDUE   ACN     10
CONECT      C      3 C1   C2   O   
CONECT      O      1 C   
CONECT      C1     4 C   1H1  2H1  3H1  
CONECT      C2     4 C   1H2  2H2  3H2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    ACN             10
HETNAM     ACN ACETONE
FORMUL      ACN    C3 H6 O1

RESIDUE   ACO     89
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C   
CONECT      C      3PS1   CH3  O   
CONECT      O      1 C   
CONECT      CH3    4 C   1HH3 2HH3 3HH3 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     3HH3    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 C3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  C3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      C3B    4 PG   PB  1H3B 2H3B 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
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 C3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG   PD  
CONECT      PB     4 O1B  O2B  C3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      C3B    4 PG   PB  1H3B 2H3B 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
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  2HOD 
CONECT      O3D    2 PD  3HOD 
xxCONECT     2HOG    1 O2G 
xxCONECT     2HOB    1 O2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
xxCONECT     2HOD    1 O2D 
xxCONECT     3HOD    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      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 1H6A 2H6A 
CONECT      C7A    3 C1A  C5A  H7A 
CONECT      O2A    2 C2A 2HOA 
CONECT      O3A    2 C3A 3HOA 
CONECT      O4A    2 C4A 4HOA 
CONECT      O6A    2 C6A 6HOA 
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 1H6B 2H6B 3H6B 
CONECT      N4B    3 C1A  C4B  HN4 
CONECT      O2B    2 C2B 2HOB 
CONECT      O3B    2 C3B 3HOB 
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 1H6C 2H6C 
CONECT      O2C    2 C2C 2HOC 
CONECT      O3C    2 C3C 3HOC 
CONECT      O4C    2 C1B  C4C 
CONECT      O5C    2 C1C  C5C 
CONECT      O6C    2 C6C 6HOC 
CONECT      C1D    4 C2D  O5D  O1D  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 1H6D 2H6D 
CONECT      O1D    2 C1D 1HOD 
CONECT      O2D    2 C2D 2HOD 
CONECT      O3D    2 C3D 3HOD 
CONECT      O4D    2 C1C  C4D 
CONECT      O5D    2 C1D  C5D 
CONECT      O6D    2 C6D 6HOD 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H7A    1 C7A 
CONECT     2HOA    1 O2A 
CONECT     3HOA    1 O3A 
CONECT     4HOA    1 O4A 
CONECT     6HOA    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     3H6B    1 C6B 
CONECT      HN4    1 N4B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
CONECT      H1C    1 C1C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     2HOC    1 O2C 
CONECT     3HOC    1 O3C 
CONECT     6HOC    1 O6C 
CONECT      H1D    1 C1D 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
CONECT      H4D    1 C4D 
CONECT      H5D    1 C5D 
CONECT     1H6D    1 C6D 
CONECT     2H6D    1 C6D 
CONECT     1HOD    1 O1D 
CONECT     2HOD    1 O2D 
CONECT     3HOD    1 O3D 
CONECT     6HOD    1 O6D 
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 ACARBOSE
FORMUL      ACR    C25 H43 N1 O18

RESIDUE   ACS     46
CONECT      N1     3 C2  2H1  1H1  
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  2H6  1H6  
CONECT      C7     4 C6   C10 2H7  1H7  
CONECT      C10    4 C7   C13 2H10 1H10 
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 2H24 1H24 
CONECT      S25    3 C24  O28  C29 
CONECT      O28    1 S25 
CONECT      C29    4 S25 3H29 2H29 1H29 
CONECT      O35    2 C23  H35 
CONECT      O36    1 C23 
CONECT      C42    4 C18  N21  S44  H42 
CONECT      S44    2 C42  H44 
CONECT     2H1     1 N1  
CONECT     1H1     1 N1  
CONECT      H2     1 C2  
xxCONECT      H4O    1 O4  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     2H10    1 C10 
CONECT     1H10    1 C10 
CONECT      H16    1 N16 
CONECT      H18    1 C18 
CONECT      H22    1 C22 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     3H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H29    1 C29 
xxCONECT      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-
HETNAM   2 ACS AMINO-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   1H   2H   3H   
CONECT     1H      1 CH3 
CONECT     2H      1 CH3 
CONECT     3H      1 CH3 
END
HET    ACT              7
HETNAM     ACT ACETATE ION
FORMUL      ACT    C2 H3 O2 1-

RESIDUE   ACV     49
CONECT      C1     3 C2   O19  O20 
CONECT      C2     4 C1   C3   N14  H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C7  1H4  2H4  
CONECT      C7     4 C4   C10 1H7  2H7  
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  1HNE 2HNE 
CONECT      O15    1 C10 
CONECT      C16    4 C12  S17 1H16 2H16 
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 1H33 2H33 3H33 
CONECT      C37    4 C32 1H37 2H37 3H37 
CONECT      O42    1 C31 
CONECT      O43    2 C31  HO  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HNB    1 N11 
CONECT      H12    1 C12 
CONECT     1HNE    1 N14 
CONECT     2HNE    1 N14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
xxCONECT      HOJ    1 O19 
CONECT      HNT    1 N29 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
xxCONECT      HO     1 O43 
CONECT      HS7    1 S17 
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  1H3C 2H3C 
CONECT      C4     4 C3   C7  1H4C 2H4C 
CONECT      C7     4 C4   C10 1H7C 2H7C 
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  1H14 2H14 
CONECT      O15    1 C10 
CONECT      C16    4 C12  S17 1H16 2H16 
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 1H33 2H33 
CONECT      C37    4 C32 1H37 2H37 3H37 
CONECT      O42    1 C31 
CONECT      O43    2 C31  H43 
CONECT      C40    4 C32  C33 1H40 2H40 
CONECT      H2     1 C2  
xxCONECT      H20    1 O20 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H29    1 N29 
CONECT      H30    1 C30 
xxCONECT      H43    1 O43 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H17    1 S17 
END
HET    ACW             50
HETNAM     ACW D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-
HETNAM   2 ACW CYCLOPROPYLGLYCINE
FORMUL      ACW    C15 H25 N3 O6 S1

RESIDUE   ACX    126
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  O1F  H4A 
CONECT      C5A    4 C4A  C6A  O5A  H5A 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
CONECT      O1A    2 C1A  C4B 
CONECT      O2A    2 C2A AHO2 
CONECT      O3A    2 C3A AHO3 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A AHO6 
CONECT      C1B    4 C2B  O1B  O5B  H1B 
CONECT      C2B    4 C1B  C3B  O2B  H2B 
CONECT      C3B    4 C2B  C4B  O3B  H3B 
CONECT      C4B    4 O1A  C3B  C5B  H4B 
CONECT      C5B    4 C4B  C6B  O5B  H5B 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
CONECT      O1B    2 C1B  C4C 
CONECT      O2B    2 C2B BHO2 
CONECT      O3B    2 C3B BHO3 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B BHO6 
CONECT      C1C    4 C2C  O1C  O5C  H1C 
CONECT      C2C    4 C1C  C3C  O2C  H2C 
CONECT      C3C    4 C2C  C4C  O3C  H3C 
CONECT      C4C    4 O1B  C3C  C5C  H4C 
CONECT      C5C    4 C4C  C6C  O5C  H5C 
CONECT      C6C    4 C5C  O6C 1H6C 2H6C 
CONECT      O1C    2 C1C  C4D 
CONECT      O2C    2 C2C CHO2 
CONECT      O3C    2 C3C CHO3 
CONECT      O5C    2 C1C  C5C 
CONECT      O6C    2 C6C CHO6 
CONECT      C1D    4 C2D  O1D  O5D  H1D 
CONECT      C2D    4 C1D  C3D  O2D  H2D 
CONECT      C3D    4 C2D  C4D  O3D  H3D 
CONECT      C4D    4 O1C  C3D  C5D  H4D 
CONECT      C5D    4 C4D  C6D  O5D  H5D 
CONECT      C6D    4 C5D  O6D 1H6D 2H6D 
CONECT      O1D    2 C1D  C4E 
CONECT      O2D    2 C2D DHO2 
CONECT      O3D    2 C3D DHO3 
CONECT      O5D    2 C1D  C5D 
CONECT      O6D    2 C6D DHO6 
CONECT      C1E    4 C2E  O1E  O5E  H1E 
CONECT      C2E    4 C1E  C3E  O2E  H2E 
CONECT      C3E    4 C2E  C4E  O3E  H3E 
CONECT      C4E    4 O1D  C3E  C5E  H4E 
CONECT      C5E    4 C4E  C6E  O5E  H5E 
CONECT      C6E    4 C5E  O6E 1H6E 2H6E 
CONECT      O1E    2 C1E  C4F 
CONECT      O2E    2 C2E EHO2 
CONECT      O3E    2 C3E EHO3 
CONECT      O5E    2 C1E  C5E 
CONECT      O6E    2 C6E EHO6 
CONECT      C1F    4 C2F  O1F  O5F  H1F 
CONECT      C2F    4 C1F  C3F  O2F  H2F 
CONECT      C3F    4 C2F  C4F  O3F  H3F 
CONECT      C4F    4 O1E  C3F  C5F  H4F 
CONECT      C5F    4 C4F  C6F  O5F  H5F 
CONECT      C6F    4 C5F  O6F 1H6F 2H6F 
CONECT      O1F    2 C4A  C1F 
CONECT      O2F    2 C2F FHO2 
CONECT      O3F    2 C3F FHO3 
CONECT      O5F    2 C1F  C5F 
CONECT      O6F    2 C6F FHO6 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     AHO2    1 O2A 
CONECT     AHO3    1 O3A 
CONECT     AHO6    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     BHO2    1 O2B 
CONECT     BHO3    1 O3B 
CONECT     BHO6    1 O6B 
CONECT      H1C    1 C1C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     CHO2    1 O2C 
CONECT     CHO3    1 O3C 
CONECT     CHO6    1 O6C 
CONECT      H1D    1 C1D 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
CONECT      H4D    1 C4D 
CONECT      H5D    1 C5D 
CONECT     1H6D    1 C6D 
CONECT     2H6D    1 C6D 
CONECT     DHO2    1 O2D 
CONECT     DHO3    1 O3D 
CONECT     DHO6    1 O6D 
CONECT      H1E    1 C1E 
CONECT      H2E    1 C2E 
CONECT      H3E    1 C3E 
CONECT      H4E    1 C4E 
CONECT      H5E    1 C5E 
CONECT     1H6E    1 C6E 
CONECT     2H6E    1 C6E 
CONECT     EHO2    1 O2E 
CONECT     EHO3    1 O3E 
CONECT     EHO6    1 O6E 
CONECT      H1F    1 C1F 
CONECT      H2F    1 C2F 
CONECT      H3F    1 C3F 
CONECT      H4F    1 C4F 
CONECT      H5F    1 C5F 
CONECT     1H6F    1 C6F 
CONECT     2H6F    1 C6F 
CONECT     FHO2    1 O2F 
CONECT     FHO3    1 O3F 
CONECT     FHO6    1 O6F 
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   1H   2H   3H   
CONECT     1H      1 CH3 
CONECT     2H      1 CH3 
CONECT     3H      1 CH3 
CONECT      HXT    1 OXT 
END
HET    ACY              8
HETNAM     ACY ACETIC ACID
FORMUL      ACY    C2 H4 O2

RESIDUE   ACZ     30
CONECT      NH     3 CZ  1HNH 2HNH 
CONECT      CZ     4 NH   CE2  CE1  HCZ 
CONECT      CE2    3 CZ   CD2 2HE2 
CONECT      CD2    3 CE2  CG  2HD2 
CONECT      CG     4 CD2  CD1  CX   HCG 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CE1    3 CZ   CD1 1HE1 
CONECT      CX     4 CG   CB  1HCX 2HCX 
CONECT      CB     4 CX   CA  1HCB 2HCB 
CONECT      CA     4 CB   N    C    HCA 
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O2   O   
CONECT      O2     2 C    HO2 
CONECT      O      1 C   
CONECT     1HNH    1 NH  
CONECT     2HNH    1 NH  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HCZ    1 CZ  
CONECT     1HE1    1 CE1 
CONECT     2HE2    1 CE2 
CONECT     1HD1    1 CD1 
CONECT     2HD2    1 CD2 
CONECT      HCG    1 CG  
CONECT      HCA    1 CA  
xxCONECT      HO2    1 O2  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCX    1 CX  
CONECT     2HCX    1 CX  
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   AD0     43
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   O6   O60 
CONECT      O1     2 C1   C4' 
CONECT      O2     2 C2   HA  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   HC  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      C1'    4 C2'  O1'  O5'  H1' 
CONECT      O60    1 C6  
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 O1   C3'  C5'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    3 C5'  O6'  OAP 
CONECT      O1'    2 C1'  HD  
CONECT      O2'    2 C2'  HE  
CONECT      O3'    2 C3'  HF  
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    2 C6'  H6' 
CONECT      OAP    1 C6' 
CONECT      H1     1 C1  
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  
xxCONECT      H6     1 O6  
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      HD     1 O1' 
CONECT      H3'    1 C3' 
CONECT      HE     1 O2' 
CONECT      HF     1 O3' 
CONECT      H5'    1 C5' 
xxCONECT      H6'    1 O6' 
END
HET    AD0             43
HETNAM     AD0 DIGALACTURONIC ACID
FORMUL      AD0    C12 H18 O13

RESIDUE   AD2     41
CONECT      P1     4 O1P  O2P  O5'  O3P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O5'    2 P1   C5' 
CONECT      P2     4 O5P  O4P  O6P  O3' 
CONECT      O5P    2 P2  5HOP 
CONECT      O4P    1 P2  
CONECT      O6P    2 P2  6HOP 
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  1H6  2H6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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      O3P    2 P1  3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
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* 1H5* 2H5* 
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  1HN6 2HN6 
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     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H3     1 C3  
END
HET    AD3             33
HETNAM     AD3 3-DEAZA-ADENOSINE
FORMUL      AD3    C11 H14 N4 O4

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   HA  
CONECT      O2     2 C2   HB  
CONECT      O3     2 C3   HC  
CONECT      O4     2 C4   HD  
CONECT      O5     2 C1   C5  
CONECT      O6B    2 C6   H6B 
CONECT      O6A    1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
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  
xxCONECT      H6B    1 O6B 
END
HET    ADA             23
HETSYN     ADA 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 1HN4 2HN4 
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     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
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-
HETNAM   2 ADB YLAMINO]-BENZONITRILE
FORMUL      ADB    C16 H10 N6 O1 CL2

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  1HN6 2HN6 
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     1HN6    1 N6  
CONECT     2HN6    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 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   CM2  H2  
CONECT      CM2    4 C2  1HM2 2HM2 3HM2 
CONECT      C3     4 C2   C4   N3   H3  
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7   CM6  H6  
CONECT      CM6    4 C6  1HM6 2HM6 3HM6 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   CM8  H8  
CONECT      CM8    4 C8  1HM8 2HM8 3HM8 
CONECT      C9     4 C8   O9   C'   H9  
CONECT      O9     2 C9   CM9 
CONECT      CM9    4 O9  1HM9 2HM9 3HM9 
CONECT      C'     4 C9   C1' 1H'  2H'  
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' 
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H3     1 C3  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1HM8    1 CM8 
CONECT     2HM8    1 CM8 
CONECT     3HM8    1 CM8 
CONECT      H9     1 C9  
CONECT     1HM9    1 CM9 
CONECT     2HM9    1 CM9 
CONECT     3HM9    1 CM9 
CONECT     1H'     1 C'  
CONECT     2H'     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   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
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     1HN6    1 N6  
CONECT     2HN6    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   N7   H2   C4  
CONECT      C4     4 C2  1H4  2H4   C5  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C9   H6   N7  
CONECT      C9     4 C6   O11 1H9  2H9  
CONECT      O3     1 C1  
CONECT      N7     3 C2   C6   HN7 
CONECT      N8     3 C1   C15  C12 
CONECT      C10    3 C20  O11  C16 
CONECT      O11    2 C9   C10 
CONECT      C12    4 N8   C13  H12  C21 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 N8   C14 1H15 2H15 
CONECT      C16    3 C10  C17  C24 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C23  C19 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C10  C19  H20 
CONECT      C21    4 C12 1H21 2H21  N22 
CONECT      N22    3 C21 1H22 2H22 
CONECT      C23    3 C18  O28  O29 
CONECT      C24    4 C16  C26  C25  C27 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24 1H26 2H26 3H26 
CONECT      C27    4 C24 1H27 2H27 3H27 
CONECT      O28    2 C23 HO28 
CONECT      O29    1 C23 
xxCONECT     HO28    1 O28 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H6     1 C6  
CONECT      HN7    1 N7  
CONECT      H2     1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H17    1 C17 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    ADF             62
HETNAM     ADF 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]
HETNAM   2 ADF CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC
HETNAM   3 ADF 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  1H3  2H3  3H3  
CONECT      C4     4 C5   C3   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C6     4 C5   O6  1H6  2H6  
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     1H3     1 N3  
CONECT     2H3     1 N3  
CONECT     3H3     1 N3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H6     1 C6  
CONECT     2H6     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  1H4  2H4  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C1   C5  1H7  
CONECT      N1     3 C1  2HN1 2HN2 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O6     2 C6   HO6 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     2HN1    1 N1  
CONECT     2HN2    1 N1  
CONECT     1H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
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  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    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    107
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' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   N6   C5  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2' 2HO' 
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3' 3HO' 
CONECT      N1N    3 C6N  C2N  C1R 
CONECT      C6N    3 N1N  H6N  C5N 
CONECT      C5N    3 C6N  H5N  C4N 
CONECT      C4N    3 C5N  H4N  C3N 
CONECT      C3N    3 C4N  C2N  C7N 
CONECT      C2N    3 N1N  C3N  H2N 
CONECT      C7N    4 C3N  H7N  O7N  O2P 
CONECT      O7N    2 C7N 7HON 
CONECT      O5R    2 PB   C5R 
CONECT      C5R    4 O5R 1H5R 2H5R  C4R 
CONECT      C4R    4 C5R  H4R  O4R  C3R 
CONECT      O4R    2 C4R  C1R 
CONECT      C1R    4 N1N  O4R  H1R  C2R 
CONECT      C2R    4 C1R  H2R  O2R  C3R 
CONECT      O2R    2 C2R 2HOR 
CONECT      C3R    4 C4R  C2R  H3R  O3R 
CONECT      O3R    2 C3R 3HOR 
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 1H5S 2H5S  C4S 
CONECT      C4S    4 C5S  H4S  O4S  C3S 
CONECT      O4S    2 C4S  C1S 
CONECT      C1S    4 O4S  H1S  N9X  C2S 
CONECT      N9X    3 C1S  C4X  C8X 
CONECT      C4X    3 N9X  N3X  C5X 
CONECT      N3X    2 C4X  C2X 
CONECT      C2X    3 N3X  H2X  N1X 
CONECT      N1X    2 C2X  C6X 
CONECT      C6X    3 N1X  N6X  C5X 
CONECT      N6X    3 C6X 1HX6 2HX6 
CONECT      C5X    3 C4X  C6X  N7X 
CONECT      N7X    2 C5X  C8X 
CONECT      C8X    3 N9X  N7X  H8X 
CONECT      C2S    4 C1S  H2S  O2S  C3S 
CONECT      O2S    2 C2S 2HOS 
CONECT      C3S    4 C4S  C2S  H3S  O3S 
CONECT      O3S    2 C3S 3HOS 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT      H3'    1 C3' 
CONECT     3HO'    1 O3' 
CONECT      H6N    1 C6N 
CONECT      H5N    1 C5N 
CONECT      H4N    1 C4N 
CONECT      H2N    1 C2N 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
CONECT      H4R    1 C4R 
CONECT      H1R    1 C1R 
CONECT      H2R    1 C2R 
CONECT     2HOR    1 O2R 
CONECT      H3R    1 C3R 
CONECT     3HOR    1 O3R 
CONECT     1H5S    1 C5S 
CONECT     2H5S    1 C5S 
CONECT      H4S    1 C4S 
CONECT      H1S    1 C1S 
CONECT      H2X    1 C2X 
CONECT      H8X    1 C8X 
CONECT      H2S    1 C2S 
CONECT     2HOS    1 O2S 
CONECT      H3S    1 C3S 
CONECT     3HOS    1 O3S 
CONECT     7HON    1 O7N 
CONECT      H7N    1 C7N 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HX6    1 N6X 
CONECT     2HX6    1 N6X 
xxCONECT      HOA    1 O2A 
xxCONECT      HOB    1 O2B 
xxCONECT      HOP    1 O3P 
END
HET    ADJ            107
HETSYN     ADJ NADP-A
HETNAM     ADJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE
HETNAM   2 ADJ INTERMEDIATE
FORMUL      ADJ    C31 H41 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   HC2  N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   N6   C5  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C3A    4 N3  1H3A 2H3A 3H3A 
CONECT      HC2    1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     3H3A    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  1H10 2H10 
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 1H15 2H15 
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      HO1    1 O1  
CONECT      HC6    1 C6  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     HC13    1 C13 
CONECT     HC14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    ADL             33
HETSYN     ADL ACETYL DITHRANOL
HETNAM     ADL (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-
HETNAM   2 ADL ACETIC ACID
FORMUL      ADL    C16 H12 O5

RESIDUE   ADM     26
CONECT      C1     4 C2   C8   C9   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C10  H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C9   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8   C10  H7  
CONECT      C8     4 C1   C7  1H8  2H8  
CONECT      C9     4 C1   C5  1H9  2H9  
CONECT      C10    4 C3   C7  1H10 2H10 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    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* 1H5* 2H5* 
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  1HN6 2HN6 
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     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
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  1H4  2H4  
CONECT      C5     4 C4   C6   C9   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8   C10  H7  
CONECT      C8     4 C1   C7  1H8  2H8  
CONECT      C9     4 C1   C5  1H9  2H9  
CONECT      C10    4 C3   C7  1H10 2H10 
CONECT      O2     1 C2  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    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  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    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  2HOB 
CONECT      O3B    2 PB   C1' 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
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' 1H6' 2H6' 
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 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
CONECT     'HO6    1 O6' 
END
HET    ADQ             63
HETSYN     ADQ ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-
HETSYN   2 ADQ MONOPHOSPHATE 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  1H1  2H1  
CONECT      C2     4 C1   N2   C3   H2  
CONECT      N2     3 C2  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C    C3   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C    N6  1H5  2H5  
CONECT      N6     3 C5  1H6  2H6  
CONECT      HC     1 C   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 N6  
CONECT     2H6     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   2HSP 
CONECT      S3P    2 P   3HSP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     2HSP    1 S2P 
CONECT     3HSP    1 S3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
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   N3   O2  
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  1HM5 2HM5 3HM5 
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* 1H5* 2H5* 
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* 1H9* 2H9* 3H9* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      HN3    1 N3  
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
CONECT     *HN3    1 N3* 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
CONECT     3H9*    1 C9* 
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   N3   O2  
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* 1H5* 2H5* 
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* 1H9* 2H9* 3H9* 
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      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO2    1 O2* 
CONECT     *HO5    1 O5* 
CONECT     *HN3    1 N3* 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
CONECT     3H9*    1 C9* 
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* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* 4H*  
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2* 3H*  
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1* 2H*  
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9  1H*  
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  1H6  2H6  
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  1HX  2HX  
CONECT      PB     4 CX   O1B  OR5  O2B 
CONECT      O1B    1 PB  
CONECT      OR5    2 PB   CR5 
CONECT      CR5    4 OR5  CR4 1H5R 2H5R 
CONECT      CR4    4 CR5  OR4  CR3 4HR  
CONECT      OR4    2 CR4  CR1 
CONECT      CR3    4 CR4  OR3  CR2 3HR  
CONECT      OR3    2 CR3 3HOR 
CONECT      CR2    4 CR3  OR2  CR1 2HR  
CONECT      OR2    2 CR2 2HOR 
CONECT      CR1    4 OR4  CR2  OR1 1HR  
CONECT      OR1    2 CR1 1HOR 
CONECT      O2A    2 PA  2HOA 
CONECT      O2B    2 PB  2HOB 
CONECT      O1A    1 PA  
CONECT     1H*     1 C1* 
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     2H*     1 C2* 
CONECT     3H*     1 C3* 
CONECT     3HO*    1 O3* 
CONECT     4H*     1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     3HOR    1 OR3 
CONECT     2HR     1 CR2 
CONECT     2HOR    1 OR2 
CONECT     1H5R    1 CR5 
CONECT     3HR     1 CR3 
CONECT     4HR     1 CR4 
CONECT     2H5R    1 CR5 
CONECT     1HOR    1 OR1 
CONECT     1HX     1 CX  
CONECT     2HX     1 CX  
CONECT     1HR     1 CR1 
CONECT     2HO*    1 O2* 
END
HET    ADV             61
HETSYN     ADV AMPCPR; {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-
HETSYN   2 ADV TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-
HETSYN   3 ADV PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-(3,4,5-
HETSYN   4 ADV TRIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL) 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  2HOB 
CONECT      O3B    2 WB  3HOB 
CONECT      WA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 WA  
CONECT      O2A    2 WA  2HOA 
CONECT      O3A    2 WB   WA  
CONECT      O5*    2 WA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     2HOA    1 O2A 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    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  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 SB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOA    1 O2A 
CONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    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* 1H5* 2H5* 
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  1HN6 2HN6 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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  1H6N 2H6N 
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  1H1* 2H1* 3H1* 
CONECT      H8     1 C8  
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     3H1*    1 C1* 
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H2     1 C2  
END
HET    ADZ             18
HETNAM     ADZ 9-METHYL-9H-PURIN-6-AMINE
FORMUL      ADZ    C6 H7 N5

RESIDUE   AE1     39
CONECT      O1     2 HO1  C3  
CONECT      C3     3 O1   O2   C2  
CONECT      O2     1 C3  
CONECT      C2     4 C3  1H2  2H2   C1  
CONECT      C1     4 C2   H1   N    P   
CONECT      N      3 C1  1HN  2HN  
CONECT      P      4 C1   O1P  O2P  C8  
CONECT      O1P    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      C8     4 P   1H8  2H8   C6  
CONECT      C6     4 C8   H6   C7   C5  
CONECT      C7     3 C6   O4   O3  
CONECT      O4     1 C7  
CONECT      O3     2 C7   HO3 
CONECT      C5     4 C6  1H5  2H5   C16 
CONECT      C16    4 C5   H16  C17  C18 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H6     1 C6  
xxCONECT      HO3    1 O3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    AE1             39
HETNAM     AE1 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)
HETNAM   2 AE1 PHOSPHORANYL]METHYL}-4-METHYLPENTANOIC ACID
FORMUL      AE1    C10 H21 N1 O6 P1

RESIDUE   AE2     51
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C13  C16  O17 
CONECT      O17    1 C17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    AE2             51
HETNAM     AE2 AETIOCHOLANOLONE
FORMUL      AE2    C19 H30 O2

RESIDUE   AE3     23
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     4 C1   O2  1H2C 2H2C 
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   C4  1H3C 2H3C 
CONECT      C4     4 C3   O3  1H4C 2H4C 
CONECT      O3     2 C4   C5  
CONECT      C5     4 O3   C6  1H5C 2H5C 
CONECT      C6     4 C5   O4  1H6C 2H6C 
CONECT      O4     2 C6   H4  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    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  1H2C 2H2C 3H2C 
CONECT      C3     4 C2   O4  1H3C 2H3C 
CONECT      O4     2 C3   C5  
CONECT      C5     4 O4   C6  1H5C 2H5C 
CONECT      C6     4 C5   O7  1H6C 2H6C 
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C9  1H8C 2H8C 
CONECT      C9     4 C8   O10 1H9C 2H9C 
CONECT      C11    4 O10  C12 1H11 2H11 
CONECT      O10    2 C9   C11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      O13    2 C12  C14 
CONECT      C14    4 O13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      O19    2 C18  H19 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    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   AEA     21
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C1     4 N1   C3   C2  1H1  
CONECT      C3     4 C1   S1  1H3  2H3  
CONECT      C2     3 C1   N2   O3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      S1     2 C3   C4  
CONECT      C4     4 S1   C5  1H4  2H4  
CONECT      O1     1 C5  
CONECT      C5     3 C4   O1   O2  
CONECT      O3     1 C2  
CONECT      O2     2 C5  1HO2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HO2    1 O2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    AEA             21
HETNAM     AEA (2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID
FORMUL      AEA    C5 H10 N2 O3 S1

RESIDUE   AEB     91
CONECT      C1     3 C2   C6   O74 
CONECT      C2     3 C1   C3   H1  
CONECT      C3     3 C2   C4   H2  
CONECT      C4     3 C3   C5   C11 
CONECT      C5     3 C4   C6   H3  
CONECT      C6     3 C1   C5   H4  
CONECT      C11    4 C4   C12  H5   H6  
CONECT      C12    4 C11  C15  O16  H7  
CONECT      C15    3 C12  O17  N18 
CONECT      O16    2 C12  H8  
CONECT      O17    1 C15 
CONECT      N18    3 C15  C19  H9  
CONECT      C19    4 N18  C20  C29  H10 
CONECT      C20    4 C19  C21  C22  H11 
CONECT      C21    4 C20  C23  H12  H13 
CONECT      C22    4 C20  H14  H15  H16 
CONECT      C23    4 C21  H17  H18  H19 
CONECT      C29    3 C19  O31  N32 
CONECT      O31    1 C29 
CONECT      N32    3 C29  C33  C36 
CONECT      C33    4 N32  C34  C37  H20 
CONECT      C34    4 C33  C35  C43  H21 
CONECT      C35    4 C34  C36  H22  H23 
CONECT      C36    4 N32  C35  C55  H24 
CONECT      C37    4 C33  C39  H25  H26 
CONECT      C39    4 C37  C42  O49  H27 
CONECT      C42    4 C39  C43  H28  H29 
CONECT      C43    4 C34  C42  H30  H31 
CONECT      O49    2 C39  S51 
CONECT      S51    4 O49  O52  O53  O54 
CONECT      O52    1 S51 
CONECT      O53    2 S51  H32 
CONECT      O54    1 S51 
CONECT      C55    3 C36  O56  N57 
CONECT      O56    1 C55 
CONECT      N57    3 C55  C58  H33 
CONECT      C58    4 N57  C59  H34  H35 
CONECT      C59    4 C58  C62  H36  H37 
CONECT      C62    4 C59  C65  H38  H39 
CONECT      C65    4 C62  N68  H40  H41 
CONECT      N68    3 C65  C71  H42 
CONECT      C71    3 N68  N72  N73 
CONECT      N72    3 C71  H43  H44 
CONECT      N73    2 C71  H45 
CONECT      O74    2 C1   H47 
CONECT      H1     1 C2  
CONECT      H2     1 C3  
CONECT      H3     1 C5  
CONECT      H4     1 C6  
CONECT      H5     1 C11 
CONECT      H6     1 C11 
CONECT      H7     1 C12 
CONECT      H8     1 O16 
CONECT      H9     1 N18 
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 C22 
CONECT      H17    1 C23 
CONECT      H18    1 C23 
CONECT      H19    1 C23 
CONECT      H20    1 C33 
CONECT      H21    1 C34 
CONECT      H22    1 C35 
CONECT      H23    1 C35 
CONECT      H24    1 C36 
CONECT      H25    1 C37 
CONECT      H26    1 C37 
CONECT      H27    1 C39 
CONECT      H28    1 C42 
CONECT      H29    1 C42 
CONECT      H30    1 C43 
CONECT      H31    1 C43 
CONECT      H32    1 O53 
CONECT      H33    1 N57 
CONECT      H34    1 C58 
CONECT      H35    1 C58 
CONECT      H36    1 C59 
CONECT      H37    1 C59 
CONECT      H38    1 C62 
CONECT      H39    1 C62 
CONECT      H40    1 C65 
CONECT      H41    1 C65 
CONECT      H42    1 N68 
CONECT      H43    1 N72 
CONECT      H44    1 N72 
CONECT      H45    1 N73 
CONECT      H47    1 O74 
END
HET    AEB             91
HETNAM     AEB AERUGINOSIN 98-B
FORMUL      AEB    C29 H46 N6 O9 S1

RESIDUE   AEE     65
CONECT      CAQ    4 CAO  NBG 1HAQ 2HAQ 
CONECT      CAO    4 CAQ  NBF 1HAO 2HAO 
CONECT      NBF    3 CAO  CAN  CAP 
CONECT      CAN    4 NBF  CAA 1HAN 2HAN 
CONECT      CAA    4 CAN 1HAA 2HAA 3HAA 
CONECT      CAP    4 NBF  CAR 1HAP 2HAP 
CONECT      CAR    4 CAP  NBG 1HAR 2HAR 
CONECT      NBG    3 CAQ  CAR  CAS 
CONECT      CAS    4 NBG  CAX 1HAS 2HAS 
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 1HAB 2HAB 3HAB 
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     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
CONECT      HAK    1 CAK 
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     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HAG    1 CAG 
CONECT      HAH    1 CAH 
CONECT      HAD    1 CAD 
CONECT      HAC    1 CAC 
CONECT      HAE    1 CAE 
END
HET    AEE             65
HETNAM     AEE 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-
HETNAM   2 AEE PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
FORMUL      AEE    C27 H32 N6

RESIDUE   AEI     32
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    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  1HG  2HG  3HG  
CONECT      OG1    2 CB   CD  
CONECT      CD     4 OG1  OE1  CE2  HD  
CONECT      OE1    2 CD   HOE 
CONECT      CE2    4 CD   CZ  1HE2 2HE2 
CONECT      CZ     4 CE2  CH2  NH1  HZ  
CONECT      NH1    3 CZ  1HN1 2HN1 
CONECT      CH2    3 CZ   OT1  OT2 
CONECT      OT1    1 CH2 
CONECT      OT2    2 CH2  HOT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      HB     1 CB  
CONECT     1HG     1 CG2 
CONECT     2HG     1 CG2 
CONECT     3HG     1 CG2 
CONECT      HD     1 CD  
CONECT      HOE    1 OE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT     1HN1    1 NH1 
CONECT     2HN1    1 NH1 
xxCONECT      HOT    1 OT2 
END
HET    AEI             32
HETNAM     AEI THREONINE-ASPARTIC ESTER
FORMUL      AEI    C8 H16 N2 O6

RESIDUE   AEJ     66
CONECT      O42    2 H42  C39 
CONECT      C39    3 O42  C37  C40 
CONECT      C37    3 C39  H37  C35 
CONECT      C35    3 C37  H35  C34 
CONECT      C34    3 C35  C33  C24 
CONECT      C33    3 C34  C40  C30 
CONECT      C40    3 C39  C33  H40 
CONECT      C24    4 C34  N26  H24  C19 
CONECT      N26    3 C24  C27  C44 
CONECT      C44    3 N26  C53  C45 
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 1H27 2H27 
CONECT      C30    4 C33  C27 1H30 2H30 
CONECT      C19    3 C24  C17  C20 
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  1H8  2H8   C11 
CONECT      C11    4 C8  1H11 2H11  N1  
CONECT      N1     3 C11  C64  C2  
CONECT      C2     4 N1   C55  H2   C4  
CONECT      C4     4 N7   C2  1H4  2H4  
CONECT      C55    4 C2   C58 1H55 2H55 
CONECT      C58    4 C55  C61 1H58 2H58 
CONECT      C61    4 C58  C64 1H61 2H61 
CONECT      C64    4 N1   C61 1H64 2H64 
CONECT      H42    1 O42 
CONECT      H37    1 C37 
CONECT      H35    1 C35 
CONECT      H40    1 C40 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H53    1 C53 
CONECT      H51    1 C51 
CONECT      H49    1 C49 
CONECT      H47    1 C47 
CONECT      H45    1 C45 
CONECT      H24    1 C24 
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    AEJ             66
HETSYN     AEJ 1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-
HETSYN   2 AEJ PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
HETNAM     AEJ (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-
HETNAM   2 AEJ YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL
FORMUL      AEJ    C29 H33 N3 O1

RESIDUE   AEM     10
CONECT      C1     3 C2   HA   N1  
CONECT      N1     2 C1   H1  
CONECT      C2     4 C1   N2  1H2C 2H2C 
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      H1     1 N1  
CONECT      HA     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H2N    1 N2  
CONECT     2H2N    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' 1H1' 2H1' 3H1' 
CONECT      C2'    3 C1'  N3'  O2' 
CONECT      O2'    1 C2' 
CONECT      N3'    3 C2'  C4' 3HN' 
CONECT      C4'    4 N3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  N6' 1H5' 2H5' 
CONECT      N6'    3 C5   C5' 6HN' 
CONECT      S      4 C1   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
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     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     3H1'    1 C1' 
CONECT     3HN'    1 N3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     6HN'    1 N6' 
CONECT     3HOS    1 O3S 
END
HET    AEN             37
HETNAM     AEN 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE
FORMUL      AEN    C14 H16 N2 O4 S1

RESIDUE   AEP     29
CONECT      N      3 C1  1HN  2HN  
CONECT      C1     4 N    C2   P    H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H4  2H4  
CONECT      C5     4 C6  1H5  2H5  3H5  
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   2HOP 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT     2HOP    1 O2P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
xxCONECT      HO4    1 O4  
END
HET    AEP             29
HETNAM     AEP 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-
HETNAM   2 AEP METHYL-PROPIONIC ACID
FORMUL      AEP    C7 H14 N1 O6 P1

RESIDUE   AES     23
CONECT      C3     3 C2   C4   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   C6   S   
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  1H7  2H7  
CONECT      C8     4 C7   N8  1H8  2H8  
CONECT      N8     3 C8  1HN8 2HN8 
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    AES             23
HETSYN     AES AEBSF
HETNAM     AES 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE
FORMUL      AES    C8 H10 N1 O2 F1 S1

RESIDUE   AET     57
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C10  CM6 
CONECT      CM6    4 N6  1HM6 2HM6 3HM6 
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 O13A O13B 
CONECT     O13A    1 C13 
CONECT     O13B    2 C13  H13 
CONECT      C14    4 C12  C15  O14  H14 
CONECT      O14    2 C14 4HO  
CONECT      C15    4 C14 1H15 2H15 3H15 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      HN1    1 N11 
CONECT      H12    1 C12 
CONECT      H13    1O13B 
CONECT      H14    1 C14 
CONECT     4HO     1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
END
HET    AET             57
HETSYN     AET N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-
HETSYN   2 AET MONOPHOSPHATE
HETNAM     AET N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]
HETNAM   2 AET THREONINE-5'-MONOPHOSPHATE
FORMUL      AET    C16 H23 N6 O11 P1

RESIDUE   AF      25
CONECT      N      3 C2  1HN  2HN  
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 1H9  2H9  
CONECT      C9A    3 C4A  C9   C1  
CONECT      C1     3 C2   C9A  H1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H1     1 C1  
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     1H9     1 C9  
CONECT     2H9     1 C9  
END
HET    AF              25
HETNAM     AF  2-AMINOFLUORENE
FORMUL      AF     C13 H11 N1

RESIDUE   AF1     45
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   N4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
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 1H7H 2H7H 
CONECT      O2H    2 C2H 'HO2 
CONECT      O3H    2 C3H 'HO3 
CONECT      O4H    2 C4H 'HO4 
CONECT      O7H    2 C7H  HO7 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     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     1H7H    1 C7H 
CONECT     2H7H    1 C7H 
CONECT     'HO2    1 O2H 
CONECT     'HO3    1 O3H 
CONECT     'HO4    1 O4H 
CONECT      HO7    1 O7H 
END
HET    AF1             45
HETNAM     AF1 4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-
HETNAM   2 AF1 5,6-ENYL)AMINO)FRUCTOSE
FORMUL      AF1    C13 H23 N1 O8

RESIDUE   AF3      4
CONECT     AL      3 F1   F2   F3  
CONECT      F1     1AL   
CONECT      F2     1AL   
CONECT      F3     1AL   
END
HET    AF3              4
HETNAM     AF3 ALUMINUM FLUORIDE
FORMUL      AF3    AL1 F3

RESIDUE   AF4     61
CONECT      C1     4 C2   H30 2H3  1H3  
CONECT      C2     4 C1   N4  3H3   C3  
CONECT      C3     4 C2   H34  H35  H36 
CONECT      N4     3 C2   C5   H37 
CONECT      C5     4 N4   C7   N6   H5  
CONECT      N6     3 C5   H38  H39 
CONECT      C7     3 C5   C8   C10 
CONECT      C10    3 C7  2H4   C11 
CONECT      C11    3 C10  C12 3H4  
CONECT      C8     3 C7   C9   H40 
CONECT      C9     3 C8   C12 1H4  
CONECT      C12    3 C11  C9   C13 
CONECT      C13    3 C12  C14  C15 
CONECT      C15    3 C13  H45  O16 
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  H46  C20 
CONECT      C20    3 C19  C23  H47 
CONECT      C23    3 C22  C20  C24 
CONECT      C24    4 C23  N25  N26  H24 
CONECT      N25    3 C24  H50 1H5  
CONECT      N26    3 C24 2H5   C27 
CONECT      C27    4 N26 3H5   C28  C29 
CONECT      C29    4 C27  H57  H59  H58 
CONECT      C28    4 C27  H54  H55  H56 
CONECT      H50    1 N25 
CONECT     1H5     1 N25 
CONECT     2H5     1 N26 
CONECT     3H5     1 C27 
CONECT      H54    1 C28 
CONECT      H55    1 C28 
CONECT      H56    1 C28 
CONECT      H57    1 C29 
CONECT      H59    1 C29 
CONECT      H58    1 C29 
CONECT      H49    1 C22 
CONECT      H48    1 C21 
CONECT      H46    1 C19 
CONECT      H47    1 C20 
CONECT      H44    1 C14 
CONECT      H45    1 C15 
CONECT     1H4     1 C9  
CONECT      H40    1 C8  
CONECT     2H4     1 C10 
CONECT     3H4     1 C11 
CONECT      H37    1 N4  
CONECT     3H3     1 C2  
CONECT      H30    1 C1  
CONECT     2H3     1 C1  
CONECT     1H3     1 C1  
CONECT      H34    1 C3  
CONECT      H35    1 C3  
CONECT      H36    1 C3  
CONECT      H38    1 N6  
CONECT      H39    1 N6  
CONECT      H24    1 C24 
CONECT      H5     1 C5  
END
HET    AF4             61
HETNAM     AF4 2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      AF4    C24 H32 N4 O1

RESIDUE   AFA     39
CONECT      N      3 CA   C1   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  ND2 
CONECT      OD1    1 CG  
CONECT      ND2    3 CG  1HND 2HND 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      C1     3 N    C2   O1  
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  1H6  2H6  
CONECT      C7     4 C6   C8   C9   H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HND    1 ND2 
CONECT     2HND    1 ND2 
xxCONECT      HXT    1 OXT 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     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  1H8  2H8  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C9   C4   H5  
CONECT      C9     4 C8   C5   C10  H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  O16  H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      O16    2 C15  C1  
CONECT      C1     3 O16  C2   OC1 
CONECT      OC1    1 C1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     4 C5   C3   OC4  HC4 
CONECT      OC4    2 C4   HO4 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     1H10    1 C10 
CONECT      H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT      HO7    1 OC7 
CONECT      HO4    1 OC4 
CONECT      HC7    1 C7  
CONECT      HC4    1 C4  
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-
HETNAM   2 AFB METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE
FORMUL      AFB    C16 H24 O4

RESIDUE   AFC     46
CONECT      N      2 H    CA  
CONECT      CA     4 N    HA   CG   CB  
CONECT      CB     4 CA  2HB  3HB   CD  
CONECT      C      2 CG   O   
CONECT      O      1 C   
CONECT      CD     4 CB  1HD  2HD   CE  
CONECT      CE     4 CD  1HE  2HE   CF  
CONECT      CF     4 CE  1HF  2HF   CI  
CONECT      CI     4 CF  1HI  2HI   CJ  
CONECT      CJ     4 CI  1HJ  2HJ   CK  
CONECT      CK     4 CJ  1HK  2HK   CL  
CONECT      CL     4 CK  1HL  2HL   CM  
CONECT      CM     4 CL   HM   CN2  CN1 
CONECT      CN2    4 CM  1HN2 2HN2 3HN2 
CONECT      CN1    4 CM  1HN1 2HN1  CO1 
CONECT      CO1    4 CN1 1HO1 2HO1 3HO1 
CONECT      CG     4 CA   C   1HG  2HG  
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT     1HJ     1 CJ  
CONECT     2HJ     1 CJ  
CONECT     1HK     1 CK  
CONECT     2HK     1 CK  
CONECT     1HL     1 CL  
CONECT     2HL     1 CL  
CONECT      HM     1 CM  
CONECT     1HN2    1 CN2 
CONECT     2HN2    1 CN2 
CONECT     3HN2    1 CN2 
CONECT     1HN1    1 CN1 
CONECT     2HN1    1 CN1 
CONECT     1HO1    1 CO1 
CONECT     2HO1    1 CO1 
CONECT     3HO1    1 CO1 
END
HET    AFC             46
HETNAM     AFC (3R,12R)-3-AMINO-12-METHYLTETRADECANAL
FORMUL      AFC    C15 H29 N1 O1

RESIDUE   AFF     30
CONECT      C1     3 C10  C2   H1  
CONECT      C2     3 C1   N2   C3  
CONECT      N2     3 C2   HN2  C40 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   H4   C11 
CONECT      C5     3 C12  H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C13 
CONECT      C9     4 C13  HD   HU   C10 
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      HN2    1 N2  
CONECT      H33    1 C31 
CONECT      H31    1 C31 
CONECT      H32    1 C31 
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      H1     1 C1  
CONECT      H3     1 C3  
END
HET    AFF             30
HETNAM     AFF 2-ACETYLAMINOFLUORENE-3-YL
FORMUL      AFF    C15 H13 N1 O1

RESIDUE   AFG     60
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N9     3 C4   C8   C1* 
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   C6   HN1 
CONECT      C6     3 N1   C5   O6  
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  N29  C33 
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 1H37 2H37 
CONECT      C38    3 C37  C40  C39 
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* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      H29    1 N29 
CONECT      H31    1 C31 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H33    1 C33 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
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   C1*  C4  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N6   N1  
CONECT      N6     3 C6  1HN6 2HN6 
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*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* HO2* 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      O3*    2 C3* HO3* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O3A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  HO2A 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O3B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  HO2B 
CONECT      O3B    2 PB   C1' 
CONECT      C1'    4 O3B  O5'  C2'  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' 1H7' 2H7' 
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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2A    1 O2A 
CONECT     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     1H7'    1 C7' 
CONECT     2H7'    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-
HETSYN   2 AFH DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-
HETSYN   3 AFH 6-[(1S)-1,2-DIHYDROXYETHYL]-3-FLUORO-4,5-
HETSYN   4 AFH DIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL DIHYDROGEN
HETSYN   5 AFH DIPHOSPHATE
HETNAM     AFH ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE
FORMUL      AFH    C17 H26 N5 O15 F1 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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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    3CL    C19  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C17  C21  H22 
CONECT      H2     1 O2  
CONECT      H6     1 O6  
CONECT      H5     1 C5  
CONECT      HA     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H18    1 C18 
CONECT      H22    1 C22 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
END
HET    AFI             45
HETNAM     AFI 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-
HETNAM   2 AFI 1(2H)-NAPHTHALENONE
FORMUL      AFI    C22 H19 O3 CL1

RESIDUE   AFL     23
CONECT      C1     4 O5   O1L  H1   C2  
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  1HA  2HB  3HC  
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      H2     1 O2  
CONECT      HC     1 C4  
CONECT      H3     1 O3  
CONECT      HD     1 C5  
CONECT      H4     1 O4  
CONECT     1HA     1 C6  
CONECT     2HB     1 C6  
CONECT     3HC     1 C6  
CONECT      HE     1 O1L 
END
HET    AFL             23
HETNAM     AFL ALPHA-L-FUCOSE
FORMUL      AFL    C6 H12 O5

RESIDUE   AFN     38
CONECT      C8A    42H8A  H8A  C9   O7  
CONECT      C9     4 C8A  H9   O9   C9A 
CONECT      O9     2 C9   HO9 
CONECT      C9A    4 C9   H9A  C9B  C6A 
CONECT      C9B    3 C9A  C5A  C10 
CONECT      O7     2 C8A  C6A 
CONECT      C6A    4 C9A  O7   H6A  O6A 
CONECT      O6A    2 C6A  C5A 
CONECT      C5A    3 C9B  O6A  C5B 
CONECT      C5B    3 C5A  H5B  C4B 
CONECT      C4B    3 C5B  O4   C4A 
CONECT      O4     2 C4B  CM  
CONECT      CM     4 O4  1HM  2HM  3HM  
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 1H3  2H3   C2A 
CONECT      C2A    4 C3  1H2A 2H2A  C1  
CONECT      C1     3 C12  C2A  O1  
CONECT      O1     1 C1  
CONECT     2H8A    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     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
END
HET    AFN             38
HETNAM     AFN 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1
FORMUL      AFN    C17 H14 O7

RESIDUE   AFP     34
CONECT      P1     4 O1   O1P  O2P  O3P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O1     2 P1   C1  
CONECT      C1     4 O1   C2  1H1  2H1  
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  1H6  2H6  
CONECT      O6     2 C6   P6  
CONECT      P6     4 O6   O4P  O5P  O6P 
CONECT      O4P    1 P6  
CONECT      O5P    2 P6  5HOP 
CONECT      O6P    2 P6  6HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    AFP             34
HETNAM     AFP ALPHA FRUCTOSE 1,6-DIPHOSPHATE
FORMUL      AFP    C6 H14 O12 P2

RESIDUE   AFZ     39
CONECT      N1     3 H24  H25  C2  
CONECT      C2     3 N1   N3   C4  
CONECT      N3     2 C2   H27 
CONECT      C4     3 C2   C7   C5  
CONECT      C7     3 C4   H30  C8  
CONECT      C8     3 C7  1H3   C9  
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 3H3   C14 
CONECT      O11    2 C10  C12 
CONECT      C12    3 O11  C14 2H3  
CONECT      C14    3 C13  C12  C15 
CONECT      C15    3 C14  C18  C16 
CONECT      C16    3 C15  C17  H34 
CONECT      C17    3 C16  C20  H35 
CONECT      C20    3 C17  C19  C21 
CONECT      C21    3 C20  N22  N23 
CONECT      N22    3 C21  H39  H38 
CONECT      N23    2 C21 1H4  
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     1H3     1 C8  
CONECT      H29    1 C6  
CONECT      H28    1 C5  
CONECT     3H3     1 C13 
CONECT     2H3     1 C12 
CONECT      H36    1 C18 
CONECT      H37    1 C19 
CONECT      H35    1 C17 
CONECT      H34    1 C16 
CONECT      H39    1 N22 
CONECT      H38    1 N22 
CONECT     1H4     1 N23 
END
HET    AFZ             39
HETNAM     AFZ 2,4-BIS(4-AMIDINOPHENYL)FURAN
FORMUL      AFZ    C18 H16 N4 O1

RESIDUE   AG       1
CONECT     AG      0
END
HET    AG               1
HETNAM     AG  SILVER ION
FORMUL      AG     AG1 1+

RESIDUE   AG2     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ  1HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ  1HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 NE  
CONECT     1HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    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 C7   CA   HN  
CONECT      CA     4 N    CB  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    2 CZ  HNH2 
CONECT      C7     4 N    C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   N10 1H9  2H9  
CONECT      N10    3 C9  1H10 2H10 
CONECT      HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     HNH2    1 NH2 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 N10 
CONECT     2H10    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   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  H39  C83 
CONECT      O18    1 C16 
CONECT      C19    4 C13  C20 1H19 2H19 
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  H79  C82 
CONECT      C81    4 C78  H82  H84  H85 
CONECT      F1     1 C09 
CONECT      C82    4 C78  H86  H87  H88 
CONECT      C83    4 N17  H89  H90  C84 
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      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      H35    1 C14 
CONECT      H36    1 C14 
CONECT      H39    1 N17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H41    1 C20 
CONECT      H42    1 C20 
CONECT      H49    1 N12 
CONECT      H51    1 C50 
CONECT      H52    1 C50 
CONECT      H53    1 C53 
CONECT      H54    1 C53 
CONECT      H56    1 C53 
CONECT      H61    1 N58 
CONECT      H77    1 C57 
CONECT      H79    1 C78 
CONECT      H82    1 C81 
CONECT      H91    1 C13 
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      H94    1 C15 
CONECT      H2     1 C02 
CONECT      H3     1 C02 
CONECT      H8     1 C2  
CONECT      H5     1 C4  
CONECT      H6     1 C4  
CONECT      H7     1 C4  
END
HET    AG7             84
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-
HETNAM   3 AG7 PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER
FORMUL      AG7    C31 H41 N4 O7 F1

RESIDUE   AGA     66
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O5  1H3  2H3  
CONECT      P1     4 O6   O3   O4   O5  
CONECT      O3     1 P1  
CONECT      O4     1 P1  
CONECT      O5     2 C3   P1  
CONECT      O6     2 P1   C4  
CONECT      C4     4 O6   C5  1H4  2H4  
CONECT      C5     4 C4   O9   C6   H5  
CONECT      C6     4 C5   O7  1H6  2H6  
CONECT      O7     2 C6   C7  
CONECT      C7     3 O7   O8   C8  
CONECT      O8     1 C7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      O9     2 C5   C12 
CONECT      C12    3 O9   C13  O10 
CONECT      O10    1 C12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
END
HET    AGA             66
HETSYN     AGA PHOSPHATIDYL GLYCEROL
HETNAM     AGA (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)
HETNAM   2 AGA PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE
FORMUL      AGA    C19 H36 O10 P1

RESIDUE   AGB     52
CONECT      C1     4 C2   C3   C4   H1  
CONECT      C2     4 C1   C6  1H2  2H2  
CONECT      C3     4 C1   C10 1H3  2H3  
CONECT      C4     4 C1   C7  1H4  2H4  
CONECT      C5     4 C6   C7  1H5  2H5  
CONECT      C6     4 C2   C5   C8   H6  
CONECT      C7     4 C4   C5   C9   H7  
CONECT      C8     4 C6   C10 1H8  2H8  
CONECT      C9     4 C7   C10 1H9  2H9  
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 1H11 2H11 
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 1HN5 2HN5 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      HN4    1 N4  
CONECT      HN3    1 N3  
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
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 O5   H1   O1   C2  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O5     2 C1   C5  
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
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    AGC             24
HETNAM     AGC ALPHA-D-GLUCOSE
FORMUL      AGC    C6 H12 O6

RESIDUE   AGF     57
CONECT      C1     3 O1   O1A  N2  
CONECT      O1     1 C1  
CONECT      O1A    2 C1   CB1 
CONECT      CB1    4 O1A  CG1 1HB1 2HB1 
CONECT      CG1    3 CB1 1CD1 2CD1 
CONECT     1CD1    3 CG1 1CE1 1HD1 
CONECT     2CD1    3 CG1 2CE1 2HD1 
CONECT     1CE1    31CD1  CZ1 1HE1 
CONECT     2CE1    32CD1  CZ1 2HE1 
CONECT      CZ1    31CE1 2CE1  HZ1 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      CA2    4 C2   CB2  N2   HA2 
CONECT      CB2    4 CA2 1HB2 2HB2 3HB2 
CONECT      N2     3 C1   CA2  HN2 
CONECT      CA3    4 P3   N3  1HA3 2HA3 
CONECT      N3     3 C2   CA3  HN3 
CONECT      P3     4 CA3  O1P  O2P  O3P 
CONECT      O1P    1 P3  
CONECT      O2P    2 P3  2HOP 
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 1HB4 2HB4 
CONECT      CG4    3 CB4 1CD4 2CD4 
CONECT     1CD4    3 CG4 1CE4 1HD4 
CONECT     2CD4    3 CG4 2CE4 2HD4 
CONECT     1CE4    31CD4  CZ4 1HE4 
CONECT     2CE4    32CD4  CZ4 2HE4 
CONECT      CZ4    31CE4 2CE4  HZ4 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HD1    11CD1 
CONECT     2HD1    12CD1 
CONECT     1HE1    11CE1 
CONECT     2HE1    12CE1 
CONECT      HZ1    1 CZ1 
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT      HN2    1 N2  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HN3    1 N3  
xxCONECT     2HOP    1 O2P 
CONECT      HA4    1 CA4 
xxCONECT      HO4    1 O42 
CONECT     1HB4    1 CB4 
CONECT     2HB4    1 CB4 
CONECT     1HD4    11CD4 
CONECT     2HD4    12CD4 
CONECT     1HE4    11CE4 
CONECT     2HE4    12CE4 
CONECT      HZ4    1 CZ4 
END
HET    AGF             57
HETNAM     AGF O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)
HETNAM   2 AGF METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE
FORMUL      AGF    C21 H25 N2 O8 P1

RESIDUE   AGG     66
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   S1  1H4  2H4  
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  1HB  2HB  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  C19  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  N18 1H17 2H17 
CONECT      N18    3 C17  C18  H18 
CONECT      C18    4 N18  C19 1H18 2H18 
CONECT      C19    4 C15  C18 1H19 2H19 
xxCONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
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 1H1  2H1  
CONECT      C2     4 C1   N2   C3   H2  
CONECT      C3     4 C2   O3   C4   H5  
CONECT      C4     4 C3   O4   C5   H6  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      O3     2 C3   HO3 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H6A 2H6A 
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   CAB  OAA 
CONECT      OAA    1 CAA 
CONECT      CAB    4 CAA  CAC 1HAB 2HAB 
CONECT      CAC    4 CAB  CAD 1HAC 2HAC 
CONECT      CAD    4 CAC  CAE 1HAD 2HAD 
CONECT      CAE    4 CAD  CAF 1HAE 2HAE 
CONECT      CAF    4 CAE  CAG 1HAF 2HAF 
CONECT      CAG    4 CAF  CAH 1HAG 2HAG 
CONECT      CAH    4 CAG  CAI 1HAH 2HAH 
CONECT      CAI    4 CAH  CAJ 1HAI 2HAI 
CONECT      CAJ    4 CAI  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  CAL 1HAK 2HAK 
CONECT      CAL    4 CAK  CAM 1HAL 2HAL 
CONECT      CAM    4 CAL  CAN 1HAM 2HAM 
CONECT      CAN    4 CAM  CAO 1HAN 2HAN 
CONECT      CAO    4 CAN  CAP 1HAO 2HAO 
CONECT      CAP    4 CAO  CAQ 1HAP 2HAP 
CONECT      CAQ    4 CAP  CAR 1HAQ 2HAQ 
CONECT      CAR    4 CAQ  CAS 1HAR 2HAR 
CONECT      CAS    4 CAR  CAT 1HAS 2HAS 
CONECT      CAT    4 CAS  CAU 1HAT 2HAT 
CONECT      CAU    4 CAT  CAV 1HAU 2HAU 
CONECT      CAV    4 CAU  CAW 1HAV 2HAV 
CONECT      CAW    4 CAV  CAX 1HAW 2HAW 
CONECT      CAX    4 CAW  CAY 1HAX 2HAX 
CONECT      CAY    4 CAX  CAZ 1HAY 2HAY 
CONECT      CAZ    4 CAY 1HAZ 2HAZ 3HAZ 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT     3HAZ    1 CAZ 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H1A    1 C1A 
CONECT      H5M    1 C5M 
CONECT     1H6A    1 C6A 
CONECT     2H6A    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      H5     1 C3  
CONECT      HO3    1 O3  
CONECT      H6     1 C4  
CONECT      HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    AGH            159
HETNAM     AGH N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-
HETNAM   2 AGH 2,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE
FORMUL      AGH    C50 H99 N1 O9

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  1H6  2H6  3H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      N4     3 C4  1HN4 2HN4 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    AGL             24
HETNAM     AGL 4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE
FORMUL      AGL    C6 H13 N1 O4

RESIDUE   AGM     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE2  NE1  HD  
CONECT      CE2    4 CD  1HE2 2HE2 3HE2 
CONECT      NE1    3 CD   CZ   HE1 
CONECT      CZ     3 NE1  NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HD     1 CD  
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     3HE2    1 CE2 
CONECT      HE1    1 NE1 
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
xxCONECT      HXT    1 OXT 
END
HET    AGM             30
HETNAM     AGM 4-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  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      N3B    3 PG   PB  3HNB 
CONECT      PB     4 N3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  C'  
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      C'     3 O3*  O1'  C1' 
CONECT      O1'    1 C'  
CONECT      C1'    3 C'   C2'  C6' 
CONECT      C2'    3 C1'  C3'  N2' 
CONECT      N2'    3 C2'  CM' 'HN2 
CONECT      CM'    4 N2' 1HM' 2HM' 3HM' 
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 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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
CONECT     'HN2    1 N2' 
CONECT     1HM'    1 CM' 
CONECT     2HM'    1 CM' 
CONECT     3HM'    1 CM' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     3HNB    1 N3B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
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   AGP     32
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   N2   H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   P   
CONECT      P      4 O6   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    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     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    AGP             32
HETNAM     AGP 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE
FORMUL      AGP    C6 H16 N1 O8 P1

RESIDUE   AGS     47
CONECT      PG     4 S1G  O2G  O3G  O3B 
CONECT      S1G    2 PG   HSG 
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    1 PG  
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT      HSG    1 S1G 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    AGS             47
HETSYN     AGS ATP GAMMA-S
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  1HN  2HN  
CONECT      CB     4 CA   SG   HB  2HB  
CONECT      SG     2 CB   CZ  
CONECT      CZ     4 SG   NH2  NE   HZ  
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      NE     3 CZ   CD   HE  
CONECT      CD     4 NE   CG  1HDC 2HDC 
CONECT      CG     4 CD   CK  1HGC 2HGC 
CONECT      CK     4 CG   CJ  1HKC 2HKC 
CONECT      CJ     4 CK   NB  1HJC 2HJC 
CONECT      NB     3 CJ  1HBN 2HBN 
CONECT      OXT    2 C    HOT 
CONECT      HA     1 CA  
CONECT      HOT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HB     1 CB  
CONECT      HZ     1 CZ  
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT      HE     1 NE  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HKC    1 CK  
CONECT     2HKC    1 CK  
CONECT     1HJC    1 CJ  
CONECT     2HJC    1 CJ  
CONECT     1HBN    1 NB  
CONECT     2HBN    1 NB  
CONECT     2HB     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   1HN2 2HN2 
CONECT      N3     3 C    N4   HN3 
CONECT      N4     3 N3  1HN4 2HN4 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    AGU             11
HETNAM     AGU AMINOGUANIDINE
FORMUL      AGU    C1 H6 N4

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  1H8  2H8  3H8  
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  1H6  2H6  
CONECT      O6     2 C1   C6  
CONECT      CA     4 O3   CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT      HA     1 CA  
END
HET    AH0             36
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 1H08 2H08 
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 1H16 2H16 
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 1H23 2H23 
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 1H33 2H33 
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     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    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     1H33    1 C33 
CONECT     2H33    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,
HETSYN   2 AH1 6-DIHYDROXY-1,3 DIAZEPAN-2-ONE
HETNAM     AH1 AHA001
FORMUL      AH1    C33 H34 N2 O5

RESIDUE   AHA     22
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N   1H6  2H6  
CONECT      N      3 C6  1HN  2HN  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG   OB   HB  
CONECT      OB     2 CB   HOB 
CONECT      CG     3 CB   OD1  ND2 
CONECT      OD1    1 CG  
CONECT      ND2    3 CG  1HND 2HND 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HOB    1 OB  
CONECT     1HND    1 ND2 
CONECT     2HND    1 ND2 
xxCONECT      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  1HA  2HA  
CONECT      C      3 CA   OT1  OT2 
CONECT      OT1    1 C   
CONECT      OT2    2 C    HO2 
CONECT      CB     4 CA   CG  1HB  2HB  
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  1HNH 2HNH 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HO2    1 OT2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT     1HNH    1 NH  
CONECT     2HNH    1 NH  
END
HET    AHC             23
HETNAM     AHC 4-AMINOHYDROCINNAMIC ACID
FORMUL      AHC    C9 H11 N1 O2

RESIDUE   AHD     23
CONECT      C2     4 C7   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      C7     4 C2   C8  1H7  2H7  
CONECT      C8     4 C7   O13  P9   P14 
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  1HN4 2HN4 
CONECT      H13    1 O13 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    AHD             23
HETSYN     AHD ALENDRONATE, FOSAMAX (TM)
HETNAM     AHD 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE
FORMUL      AHD    C4 H9 N1 O7 P2 4-

RESIDUE   AHE     41
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  CD2 
CONECT      CD2    4 SG2  OE2 1HD2 2HD2 
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  1HA3 2HA3 
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  
xxCONECT      H11    1 O11 
CONECT      HE2    1 OE2 
CONECT      HA1    1 CA1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT      HN3    1 N3  
xxCONECT      H31    1 O31 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
END
HET    AHE             41
HETSYN     AHE S-HYDROXYMETHYL GLUTATHIONE
HETNAM     AHE 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-
HETNAM   2 AHE HYDROXYMETHYLSULFANYL-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 2H08 1H08 
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 1H23 2H23 
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 1H32 2H32 
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 1H41 2H41 
CONECT      C42    4 C27  O43  O44  H42 
CONECT      O43    2 C42  C45 
CONECT      O44    2 C42  HO4 
CONECT      C45    4 O43 1H45 2H45 3H45 
CONECT      C46    4 C12  O47 1H46 2H46 
CONECT      O47    2 C46  HO7 
CONECT      H28    1 C28 
CONECT      H26    1 C26 
CONECT      H29    1 C29 
CONECT      H25    1 C25 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      HO3    1 O30 
CONECT      HO1    1 O31 
CONECT      H05    1 C05 
CONECT      H06    1 C06 
CONECT      H07    1 C07 
CONECT      H39    1 C39 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     2H08    1 C08 
CONECT     1H08    1 C08 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT      HO7    1 O47 
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     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      HO4    1 O44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H42    1 C42 
CONECT      H04    1 C04 
END
HET    AHF             87
HETNAM     AHF 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-
HETNAM   2 AHF HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-
HETNAM   3 AHF 1LAMBDA6-[1,2,7]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  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O1     2 P1   C1  
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   C3   O5   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C2   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   P2  
CONECT      P2     4 O6   O4P  O5P  O6P 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    AHG             33
HETNAM     AHG 2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE
FORMUL      AHG    C6 H14 O11 P2

RESIDUE   AHH     26
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C1  1HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      O1     2 C1  1HO1 
CONECT      O2     1 C2  
CONECT      CD     4 CG   CE  1HCD 2HCD 
CONECT      CE     4 CD  1HCE 2HCE 3HCE 
CONECT      C1     4 CA   O1   C2  1HC1 
CONECT      C2     3 O2   C1   O3  
CONECT      O3     2 C2  1HO3 
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT     3HCE    1 CE  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HC1    1 C1  
CONECT     1HO1    1 O1  
CONECT     1HO3    1 O3  
END
HET    AHH             26
HETNAM     AHH AMINO-HYDROXYHEPTANOIC ACID
FORMUL      AHH    C7 H15 N1 O3

RESIDUE   AHI     22
CONECT      N10    3 C09 1H10 2H10 
CONECT      C09    3 N10  NP1  N08 
CONECT      NP1    2 C09  O16 
CONECT      N08    3 C09  H08  C07 
CONECT      C07    4 N08 1H07 2H07  C06 
CONECT      C06    4 C07 1H06 2H06  C03 
CONECT      C03    4 C06 1H03 2H03  N02 
CONECT      N02    4 C03 1H02 2H02 3H02 
CONECT      O16    2 NP1  H16 
CONECT      H16    1 O16 
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H08    1 N08 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT     1H02    1 N02 
CONECT     2H02    1 N02 
CONECT     3H02    1 N02 
END
HET    AHI             22
HETSYN     AHI DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE
HETNAM     AHI 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-
HETNAM   2 AHI AMINIUM
FORMUL      AHI    C4 H13 N4 O1

RESIDUE   AHL     28
CONECT      N1     3 CA  1HN1 2HN1 
CONECT      CA     4 N1   C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD   NE  
CONECT      NE     3 CD   HNE  CZ  
CONECT      CZ     3 NE   NH2  NH1 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    2 CZ  HNH2 
CONECT      C      3 CA   N2   O1  
CONECT      O1     1 C   
CONECT      N2     3 C    O2   HN2 
CONECT      O2     2 N2   HO2 
CONECT      HO2    1 O2  
CONECT      HN2    1 N2  
CONECT      HA     1 CA  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT     HNH2    1 NH2 
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
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  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O1     2 P1   C1  
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   C3   O5   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C2   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   P2  
CONECT      P2     4 O6   O4P  O5P  O6P 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    AHM             33
HETNAM     AHM 2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE
FORMUL      AHM    C6 H14 O11 P2

RESIDUE   AHN     22
CONECT      C      3 O    CT   N   
CONECT      O      1 C   
CONECT      CT     4 C   1HT  2HT  3HT  
CONECT      N      3 C    CA   HN  
CONECT      CA     4 N    CB  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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     1HT     1 CT  
CONECT     2HT     1 CT  
CONECT     3HT     1 CT  
CONECT      HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     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   O4  
CONECT      C2     4 C1   C3   N1  1HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   N2  1HC5 2HC5 
CONECT      C6     3 C7   N2   O3  
CONECT      C7     4 C6  1HC7 2HC7 3HC7 
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      N2     3 C5   C6   O2  
CONECT      O1     1 C1  
CONECT      O2     2 N2  1HO2 
CONECT      O3     1 C6  
CONECT      O4     2 C1   HO4 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HO2    1 O2  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
xxCONECT      HO4    1 O4  
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  1HN  2HN  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   CZ  1HE  2HE  
CONECT      CZ     4 CE  1HZ  2HZ  3HZ  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT     3HZ     1 CZ  
END
HET    AHP             25
HETNAM     AHP 2-AMINO-HEPTANOIC ACID
FORMUL      AHP    C7 H15 N1 O2

RESIDUE   AHR     20
CONECT      O5*    2 C5*  H5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  H3*  C2* 
CONECT      O3*    2 C3*  HC  
CONECT      C2*    4 C3*  O2*  H2*  C1* 
CONECT      O2*    2 C2*  HB  
CONECT      C1*    4 O4*  C2*  O1*  H1* 
CONECT      O1*    2 C1*  HA  
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O1* 
CONECT      H2*    1 C2* 
CONECT      HB     1 O2* 
CONECT      HC     1 O3* 
CONECT      H5*    1 O5* 
END
HET    AHR             20
HETNAM     AHR ALPHA-L-ARABINOFURANOSE
FORMUL      AHR    C5 H10 O5

RESIDUE   AHS     50
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HZ  2HZ  
CONECT      CH     4 CA   OH   CM   HH  
CONECT      OH     2 CH   HO  
CONECT      CM     4 CH   N1  1HM  2HM  
CONECT      N1     3 CM   C    CB2 
CONECT      CB2    4 N1   CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD3  CD4  HG2 
CONECT      CD3    4 CG2 1HD3 2HD3 3HD3 
CONECT      CD4    4 CG2 1HD4 2HD4 3HD4 
CONECT      C      3 N1   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT      HH     1 CH  
CONECT      HO     1 OH  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HG2    1 CG2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     3HD3    1 CD3 
CONECT     1HD4    1 CD4 
CONECT     2HD4    1 CD4 
CONECT     3HD4    1 CD4 
CONECT      HXT    1 OXT 
END
HET    AHS             50
HETNAM     AHS (3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-
HETNAM   2 AHS CARBAMIC ACID
FORMUL      AHS    C15 H30 N2 O3

RESIDUE   AHT     33
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      4 CA   C1  1HC  2HC  
CONECT      CB     4 CA   CG  1HB  2HB  
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   HO  
CONECT      C1     4 C    C2  1H1  2H1  
CONECT      C2     4 C1   N2   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      N2     3 C2  1HN2 2HN2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HO     1 OH  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1HN2    1 N2  
CONECT     2HN2    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* 1H7* 2H7* 
CONECT      O7*    2 C7* 7HO* 
CONECT      O5*    2 C4*  C6* 
CONECT      C6*    4 O5*  C1* 1H6* 2H6* 
CONECT      C1*    4 C6*  C2*  N1   H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
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     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     7HO*    1 O7* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     3HO*    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-
HETNAM   2 AHU ABABINO-HEXITOL
FORMUL      AHU    C10 H13 N2 O5 I1

RESIDUE   AHX     50
CONECT      N10    3 CA  1HN1 2HN1 
CONECT      CA     4 N10  CB   C9   HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   HOG 
CONECT      C9     3 CA   N8   O9  
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  2HOA 
CONECT      O3A    2 N8   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
CONECT      HN8    1 N8  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HOG    1 OG  
CONECT     1HN1    1 N10 
CONECT     2HN1    1 N10 
END
HET    AHX             50
HETNAM     AHX SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE
FORMUL      AHX    C13 H20 N7 O9 P1

RESIDUE   AHY     35
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C9     4 C10  C8  1H9C 2H9C 
CONECT      C8     4 C9   C7  1H8C 2H8C 
CONECT      C7     4 C8   C6  1H7C 2H7C 
CONECT      C6     4 C7   C5  1H6C 2H6C 
CONECT      C5     4 C6   C4  1H5C 2H5C 
CONECT      C4     4 C5   C3  1H4C 2H4C 
CONECT      C3     4 C4   H3   N3   C2  
CONECT      N3     3 C3  1H3N 2H3N 
CONECT      C2     4 C3   H2   OH2  C1  
CONECT      OH2    2 C2   H2O 
CONECT      C1     3 C2   O    OXT 
CONECT      O      1 C1  
CONECT      OXT    2 C1   HXT 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H3     1 C3  
CONECT     1H3N    1 N3  
CONECT     2H3N    1 N3  
xxCONECT      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*  C1*  H2*  C3* 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  H3  
CONECT      C1*    4 C2*  O4*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C2   C4  
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 C3*  O4*  H4*  C5* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O3A  O2A  O1A 
CONECT      O2A    1 PA  
CONECT      O1A    1 PA  
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O3B  O1B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3B    2 PB   C7T 
CONECT      C7T    4 O3B  C6T 1H7T 2H7T 
CONECT      C6T    4 C7T  C5T 1H6T 2H6T 
CONECT      C5T    3 C6T  C4T  S1T 
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 1H1M 2H1M 3H1M 
CONECT     1H6T    1 C6T 
CONECT     2H6T    1 C6T 
CONECT     1H7T    1 C7T 
CONECT     2H7T    1 C7T 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3     1 O3* 
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    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 N2   C5   H4  
CONECT      C14    4 N4   C22  C15  H14 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C7     3 C6   C3   H7  
CONECT      C8     4 N1  1H8  2H8  3H8  
CONECT      C9     4 C10  N3   C13  H9  
CONECT      C10    4 C11  C9   C12  H10 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C13    3 C9   O2   N4  
CONECT      N1     3 C8   C2   C1  
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  1H2  2H2  
CONECT      O2     1 C13 
CONECT      N4     3 C14  C13  HN4 
CONECT      C15    4 C14  C16 1H15 2H15 
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 1H25 2H25 
CONECT      C26    4 C25  C31  C27  H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C26  C30 1H31 2H31 
CONECT      N5     3 C24  C32  HN5 
CONECT      C32    3 N5   O5   C33 
CONECT      O5     1 C32 
CONECT      C33    4 C32  N6   C34  H33 
CONECT      C34    4 C33  C36  C35  H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34 1H36 2H36 3H36 
CONECT      N6     3 C33  C37  HN6 
CONECT      C37    3 N6   N7   O6  
CONECT      O6     1 C37 
CONECT      N7     3 C37  C38  C39 
CONECT      C38    4 N7  1H38 2H38 3H38 
CONECT      C39    4 N7   C40 1H39 2H39 
CONECT      C40    3 C39  N8   C41 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN3    1 N3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN4    1 N4  
CONECT     1H15    1 C15 
CONECT     2H15    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     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      HN5    1 N5  
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      HN6    1 N6  
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    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-
HETNAM   2 AI  DIHYDROXY-6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({
HETNAM   3 AI  [METHYL(PYRIDIN-2-YLMETHYL)AMINO]CARBONYL}AMINO)
HETNAM   4 AI  BUTANAMIDE]
FORMUL      AI     C44 H64 N8 O6

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  1HC6 2HC6 
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'  C1* 1HN' 
CONECT      C1*    4 N1'  C2* 1H1* 2H1* 
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     1HN'    1 N1' 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H6'    1 C6' 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT      H6*    1 C6* 
CONECT      H7*    1 C7* 
END
HET    AI1             51
HETSYN     AI1 N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-
HETSYN   2 AI1 TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3-
HETSYN   3 AI1 BENZYLAMINOCARBONYLPHENYL-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  1H11 2H11 3H11 
CONECT      O5     2 C4   C6  
CONECT      C6     4 O5   C7  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H12    1 O12 
CONECT      H13    1 O13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H9     1 O9  
CONECT      H10    1 O10 
END
HET    AI2             23
HETSYN     AI2 (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-
HETSYN   2 AI2 BORATE
HETNAM     AI2 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,
HETNAM   2 AI2 2,6,6A-TETRAOL
FORMUL      AI2    C5 H10 O7 B1 1-

RESIDUE   AI3     40
CONECT      C1     3 C2   H1   C6  
CONECT      C2     3 C1   C16  C3  
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   H13  N14 
CONECT      N14    3 C13  H14  C15 
CONECT      C15    3 N14  C16  C24 
CONECT      C16    3 C2   C15  C22 
CONECT      C22    4 C16 1H22 2H22  C23 
CONECT      C23    3 C22  C32  C24 
CONECT      C24    3 C15  C23  C29 
CONECT      C29    3 C24  C30  H29 
CONECT      C30    3 C29  O40  C31 
CONECT      C31    3 C30  C32  O38 
CONECT      C32    3 C23  C31  H32 
CONECT      O38    2 C31  C39 
CONECT      C39    4 O38 1H39 2H39  O40 
CONECT      O40    2 C30  C39 
CONECT      O45    2 C6   C47 
CONECT      C47    4 O45 1H47 2H47 3H47 
CONECT      O49    2 C5   C51 
CONECT      C51    4 O49 1H51 2H51 3H51 
CONECT      H13    1 C13 
CONECT      H14    1 N14 
CONECT      H1     1 C1  
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT      H4     1 C4  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H32    1 C32 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H29    1 C29 
END
HET    AI3             40
HETSYN     AI3 AI-III-52
HETNAM     AI3 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]
HETNAM   2 AI3 ISOQUINOLIN-6-IUM
FORMUL      AI3    C19 H16 N1 O4

RESIDUE   AI7     37
CONECT      C1     3 C14  C11  H1  
CONECT      C2     3 C3   C7   H2  
CONECT      C3     3 C2   C14  H3  
CONECT      C4     4 C12  C10 1H4  2H4  
CONECT      C5     3 O15  C14  O17 
CONECT      C6     4 C8   C13 1H6  2H6  
CONECT      C7     3 C2   C11  H7  
CONECT      C8     4 C6   O16 1H8  2H8  
CONECT      C9     4 C10 1H9  2H9  3H9  
CONECT      C10    4 C4   C9  1H10 2H10 
CONECT      C11    3 C1   C7   O16 
CONECT      C12    4 C4   C13 1H12 2H12 
CONECT      C13    4 C6   C12 1H13 2H13 
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     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    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   AIA     41
CONECT      C2     4 C6   H2   N1   C5  
CONECT      C3     4 N1   H3   C8   C7  
CONECT      C4     3 N1   O10  C9  
CONECT      C5     4 C2   C7  1H5  2H5  
CONECT      C6     2 C2   C11 
CONECT      C7     4 C3   C5  1H7  2H7  
CONECT      C8     4 C3  1H8  2H8   N12 
CONECT      C9     4 C4   H9   N14  C13 
CONECT      N1     3 C2   C3   C4  
CONECT      O10    1 C4  
CONECT      C11    2 C6   H11 
CONECT      N12    3 C8  1H12 2H12 
CONECT      C13    4 C9   H13  C16  C17 
CONECT      N14    3 C9  1H14 2H14 
CONECT      C16    4 C13 1H16 2H16  C18 
CONECT      C17    4 C13  C19 1H17 2H17 
CONECT      C18    4 C16 1H18 2H18  C19 
CONECT      C19    4 C17  C18 1H19 2H19 
CONECT      H11    1 C11 
CONECT      H2     1 C2  
CONECT      H9     1 C9  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H3     1 C3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
END
HET    AIA             41
HETNAM     AIA (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-
HETNAM   2 AIA YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
FORMUL      AIA    C14 H23 N3 O1

RESIDUE   AIB     16
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB1  CB2 
CONECT      C      3 CA   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      CB1    4 CA  1HB1 2HB1 3HB1 
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HO2    1 O2  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    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  8HC  
CONECT      C5     3 C4   C7   C11 
CONECT      C6     4 C1   C12  C16  S1  
CONECT      N1     3 C3   C14 1HN  
CONECT      C2     3 C12  O1   O2  
CONECT      N3     3 C12  C13  C15 
CONECT      C4     4 C5   C3   N2  4HC  
CONECT      C1     4 C6  1HC  2HC  3HC  
CONECT      C3     3 N1   C4   O3  
CONECT      C7     3 C8   C5  7HC  
CONECT      C9     3 C8   C10 9HC  
CONECT      C10    3 C9   C11 1HC0 
CONECT      C11    3 C5   C10 1HC1 
CONECT      C12    4 C6   C2   N3  1HC2 
CONECT      C13    4 N3   C14  S1  1HC3 
CONECT      C14    4 N1   C13  C15 1HC4 
CONECT      C15    3 N3   C14  O4  
CONECT      C16    4 C6  1H16 2H16 3H16 
CONECT      N2     3 C4  1HN2 2HN2 
CONECT      O1     1 C2  
CONECT      O2     2 C2  2HO  
CONECT      O3     1 C3  
CONECT      O4     1 C15 
CONECT      S1     2 C6   C13 
CONECT     8HC     1 C8  
CONECT     7HC     1 C7  
CONECT     9HC     1 C9  
CONECT     4HC     1 C4  
CONECT     1HC1    1 C11 
CONECT     1HC     1 C1  
CONECT     2HC     1 C1  
CONECT     3HC     1 C1  
CONECT     1HC2    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1HN     1 N1  
CONECT     1HC4    1 C14 
CONECT     2HO     1 O2  
CONECT     1HC3    1 C13 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HC0    1 C10 
END
HET    AIC             43
HETSYN     AIC AMPICILLIN; D(-)-ALPHA-AMINOBENZYLPENICILLIN; 6-[D(-)-
HETSYN   2 AIC ALPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID
HETNAM     AIC (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,
HETNAM   2 AIC 3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-
HETNAM   3 AIC CARBOXYLIC ACID
FORMUL      AIC    C16 H19 N3 O4 S1

RESIDUE   AIG     43
CONECT      C1     4 O5   H1   O1   C2  
CONECT      O1     2 C1   C1' 
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   N3   C4  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      C1'    4 O1  1H1' 2H1'  C2' 
CONECT      C2'    4 C1' 1H2' 2H2'  C3' 
CONECT      C3'    4 C2' 1H3' 2H3'  C4' 
CONECT      C4'    4 C3' 1H4' 2H4'  C5' 
CONECT      C5'    4 C4' 1H5' 2H5'  C6' 
CONECT      C6'    4 C5' 1H6' 2H6' 3H6' 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    1 C6' 
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    AIG             43
HETNAM     AIG 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,
HETNAM   2 AIG 5-DIOL
FORMUL      AIG    C12 H25 N1 O5

RESIDUE   AIH     65
CONECT      C1     4 S11  C2   C12  H1  
CONECT      C2     4 C1   C19  O3   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   C18  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C17  O16 
CONECT      O16    2 C15  H16 
CONECT      C17    3 C15  C18  H17 
CONECT      C18    3 C12  C17  H18 
CONECT      C19    3 C2   C24  C20 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  O25  C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C19  C23  H24 
CONECT      O25    2 C22  C26 
CONECT      C26    4 O25  C27 1H26 2H26 
CONECT      C27    4 C26  N28 1H27 2H27 
CONECT      N28    3 C27  C34  C29 
CONECT      C29    4 N28  C30 1H29 2H29 
CONECT      C30    4 C29  C32  C31  H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C32    4 C30  C33  C34  H32 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      C34    4 N28  C32 1H34 2H34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO8    1 O8  
CONECT      H9     1 C9  
CONECT      H1     1 C1  
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 O16 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    AIH             65
HETSYN     AIH COMPOUND 15
HETNAM     AIH (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]
HETNAM   2 AIH ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-
HETNAM   3 AIH BENZOXATHIIN-6-OL
FORMUL      AIH    C28 H31 N1 O4 S1

RESIDUE   AIJ     62
CONECT      C1     4 S11  C2   C12  H1  
CONECT      C2     4 C1   C19  O3   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   C18  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C17  O16 
CONECT      O16    2 C15  H16 
CONECT      C17    3 C15  C18  H17 
CONECT      C18    3 C12  C17  H18 
CONECT      C19    3 C2   C24  C20 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  O25  C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C19  C23  H24 
CONECT      O25    2 C22  C26 
CONECT      C26    4 O25  C27 1H26 2H26 
CONECT      C27    4 C26  C28  N29  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      N29    3 C27  C33  C30 
CONECT      C30    4 N29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 N29  C32 1H33 2H33 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO8    1 O8  
CONECT      H9     1 C9  
CONECT      H1     1 C1  
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 O16 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
END
HET    AIJ             62
HETSYN     AIJ COMPOUND 18
HETNAM     AIJ (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-
HETNAM   2 AIJ 1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-
HETNAM   3 AIJ OL
FORMUL      AIJ    C27 H29 N1 O4 S1

RESIDUE   AIK     72
CONECT      C14    3 C13  C10  H14 
CONECT      C10    3 C14  N9   C11 
CONECT      N9     3 C10  C8   H9  
CONECT      C8     3 N9   C6   O8  
CONECT      C6     3 C8   N5   C7  
CONECT      C7     3 C6   C3   H7  
CONECT      C3     3 C7   N2   C4  
CONECT      N2     3 C3   H2   C1  
CONECT      C1     3 N2   H1   O1  
CONECT      O1     1 C1  
CONECT      C4     3 C3   H4   N5  
CONECT      N5     3 C6   C4   C5  
CONECT      C5     4 N5  1H5  2H5  3H5  
CONECT      O8     1 C8  
CONECT      C11    3 C10  H11  N12 
CONECT      N12    3 C11  C13  C12 
CONECT      C12    4 N12 1H12 2H12 3H12 
CONECT      C13    3 C14  N12  C15 
CONECT      C15    3 C13  O15  N16 
CONECT      O15    1 C15 
CONECT      N16    3 C15  H16  C17 
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  H26  C27 
CONECT      C27    4 N26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  N30 
CONECT      N30    3 C29  C32  C31 
CONECT      C32    4 N30 1H32 2H32 3H32 
CONECT      C31    4 N30 1H31 2H31 3H31 
CONECT      C19    3 C20  S18  C22 
CONECT      C22    4 C19  H22  C23  C24 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 C22 1H24 2H24 3H24 
CONECT      S18    2 C17  C19 
CONECT      H2     1 N2  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H9     1 N9  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H16    1 N16 
CONECT      H26    1 N26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    AIK             72
HETNAM     AIK N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-
HETNAM   2 AIK 1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-
HETNAM   3 AIK PYRROL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-
HETNAM   4 AIK 4-CARBOXAMIDE
FORMUL      AIK    C25 H34 N8 O4 S1

RESIDUE   AIL     39
CONECT      C1     4 N2   C5  1H1  2H1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     4 N2   C7   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C1   C4   C6   H5  
CONECT      C6     4 C5   N14 1H6  2H6  
CONECT      C7     3 C3   N9   O8  
CONECT      O8     1 C7  
CONECT      N9     3 C7   C10  C13 
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C11    4 C10  S12 1H11 2H11 
CONECT      S12    2 C11  C13 
CONECT      C13    4 N9   S12 1H13 2H13 
CONECT      N14    3 C6   C15 HN14 
CONECT      C15    3 N14  C21  O16 
CONECT      O16    1 C15 
CONECT      N17    2 C21  C18 
CONECT      C18    3 N17  S19  H18 
CONECT      S19    2 C18  C20 
CONECT      C20    3 S19  C21  H20 
CONECT      C21    3 C15  N17  C20 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN2    1 N2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    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 1HC1 2HC1 
CONECT      C02    4 C01  C03  N20 1HC2 
CONECT      C03    4 C02  C04 1HC3 2HC3 
CONECT      C04    4 C03  C05 1HC4 2HC4 
CONECT      C05    3 C04  C06  C22 
CONECT      C06    4 C01  C05 1HC6 2HC6 
CONECT      N20    3 C02 1HN1 2HN1 
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 1H26 
CONECT      N27    3 C24 1HN2 2HN2 
CONECT     1H26    1 C26 
CONECT     1HN2    1 N27 
CONECT     2HN2    1 N27 
CONECT     1HC4    1 C04 
CONECT     2HC4    1 C04 
CONECT     1HC3    1 C03 
CONECT     2HC3    1 C03 
CONECT     1HC2    1 C02 
CONECT     1HC1    1 C01 
CONECT     2HC1    1 C01 
CONECT     1HC6    1 C06 
CONECT     2HC6    1 C06 
CONECT     1HN1    1 N20 
CONECT     2HN1    1 N20 
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 HO1  C7  
CONECT      C7     3 O1   O2   C3  
CONECT      O2     1 C7  
CONECT      C3     3 C7   C2   C4  
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  1H9  2H9  3H9  
CONECT      HO1    1 O1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
END
HET    AIN             21
HETSYN     AIN ACETYLSALICYLIC ACID, ASPIRIN
HETNAM     AIN 2-(ACETYLOXY)BENZOIC ACID
FORMUL      AIN    C9 H8 O4

RESIDUE   AIP     87
CONECT      C4     3 N8   N9   N10 
CONECT      C5     4 C6   N8  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   N1   H8  
CONECT      C9     3 C8   O1   H9  
CONECT      C10    3 C11  N1   O2  
CONECT      C11    4 C10  C12  N2   H11 
CONECT      C12    4 C11  C13  C14  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C16    3 C17  N2   O3  
CONECT      C17    4 C16  C18  N6   H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  N3  1H20 2H20 
CONECT      C21    3 N3   N4   N5  
CONECT      C22    3 N6   N7   O4  
CONECT      C23    4 C24  C25  N7   H23 
CONECT      C24    3 C23  O5   O6  
CONECT      C25    4 C23  C26 1H25 2H25 
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      N1     3 C8   C10  HN1 
CONECT      N2     3 C11  C16  HN2 
CONECT      N3     3 C20  C21  HN3 
CONECT      N4     3 C21 1HN4 2HN4 
CONECT      N5     2 C21  HN5 
CONECT      N6     3 C17  C22  HN6 
CONECT      N7     3 C22  C23  HN7 
CONECT      N8     3 C4   C5   HN8 
CONECT      N9     3 C4  1HN9 2HN9 
CONECT      N10    2 C4   HN0 
CONECT      O1     1 C9  
CONECT      O2     1 C10 
CONECT      O3     1 C16 
CONECT      O4     1 C22 
CONECT      O5     1 C24 
CONECT      O6     2 C24  HO6 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
CONECT      HN8    1 N8  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT      HN0    1 N10 
xxCONECT      HO6    1 O6  
END
HET    AIP             87
HETNAM     AIP ANTIPAIN
FORMUL      AIP    C27 H44 N10 O6

RESIDUE   AIQ     32
CONECT      C1     3 C2   C6  1H1  
CONECT      C2     3 C1   C9   C3  
CONECT      C9     4 C2   S1  1H9  2H9  
CONECT      C3     3 C2   N3   C4  
CONECT      N3     2 C3   C8  
CONECT      C8     3 N3   N2   N1  
CONECT      N2     3 C8  1HN2 2HN2 
CONECT      N1     3 C8   C7  1HN1 
CONECT      C7     3 N1   O1   C4  
CONECT      O1     1 C7  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5   N4  
CONECT      N4     3 C6  1HN4 2HN4 
CONECT      S1     2 C9   C10 
CONECT      C10    3 S1   N5   N6  
CONECT      N5     2 C10  C11 
CONECT      N6     3 C10  C12 1HN6 
CONECT      C11    3 N5   C12 1H11 
CONECT      C12    3 N6   C11 1H12 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1HN6    1 N6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H1     1 C1  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H5     1 C5  
CONECT     1HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    AIQ             32
HETNAM     AIQ 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-
HETNAM   2 AIQ QUINAZOLINE-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  1HN6 2HN6 
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' 2HO' 
CONECT      O3'    2 C3' 3HO' 
CONECT      C5'    4 C4'  O5' 1HC5 2HC5 
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   
xxCONECT      HO6    1 O6  
xxCONECT      HO7    1 O7  
CONECT     1HC5    1 C5' 
CONECT     2HC5    1 C5' 
CONECT     HC4'    1 C4' 
CONECT     HC3'    1 C3' 
CONECT     3HO'    1 O3' 
CONECT     HC2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT     HC1'    1 C1' 
CONECT      HC2    1 C2  
CONECT      HC4    1 C4  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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*  C1*  H2*  C3* 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  H3  
CONECT      C4*    4 C3*  C5*  H4*  O4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  H5* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 C2*  O4*  H1*  N1  
CONECT      N1     3 C1*  C2   C5  
CONECT      C2     3 N1   H2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   H4   C5  
CONECT      C5     3 N1   C4   N6  
CONECT      N6     3 C5  1HN6 2HN6 
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3     1 O3* 
END
HET    AIS             28
HETNAM     AIS 5-AMINOIMIDAZOLE RIBONUCLEOSIDE
FORMUL      AIS    C8 H13 N3 O4

RESIDUE   AIT     62
CONECT      C1     4 S11  C2   C12  H1  
CONECT      C2     4 C1   C19  O3   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   C18  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C17  O16 
CONECT      O16    2 C15  H16 
CONECT      C17    3 C15  C18  H17 
CONECT      C18    3 C12  C17  H18 
CONECT      C19    3 C2   C24  C20 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  O25  C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C19  C23  H24 
CONECT      O25    2 C22  C26 
CONECT      C26    4 O25  C27 1H26 2H26 
CONECT      C27    4 C26  C28  N29  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      N29    3 C27  C33  C30 
CONECT      C30    4 N29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 N29  C32 1H33 2H33 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO8    1 O8  
CONECT      H9     1 C9  
CONECT      H1     1 C1  
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 O16 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
END
HET    AIT             62
HETSYN     AIT COMPOUND 19
HETNAM     AIT (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-
HETNAM   2 AIT 1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-
HETNAM   3 AIT OL
FORMUL      AIT    C27 H29 N1 O4 S1

RESIDUE   AIU     65
CONECT      C1     4 S11  C2   C12  H1  
CONECT      C2     4 C1   C19  O3   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   C18  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C17  O16 
CONECT      O16    2 C15  H16 
CONECT      C17    3 C15  C18  H17 
CONECT      C18    3 C12  C17  H18 
CONECT      C19    3 C2   C24  C20 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  O25  C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C19  C23  H24 
CONECT      O25    2 C22  C26 
CONECT      C26    4 O25  C27 1H26 2H26 
CONECT      C27    4 C26  N28 1H27 2H27 
CONECT      N28    3 C27  C34  C29 
CONECT      C29    4 N28  C30 1H29 2H29 
CONECT      C30    4 C29  C32  C31  H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C32    4 C30  C33  C34  H32 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      C34    4 N28  C32 1H34 2H34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO8    1 O8  
CONECT      H9     1 C9  
CONECT      H1     1 C1  
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 O16 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    AIU             65
HETSYN     AIU COMPOUND 16
HETNAM     AIU (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]
HETNAM   2 AIU ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-
HETNAM   3 AIU BENZOXATHIIN-6-OL
FORMUL      AIU    C28 H31 N1 O4 S1

RESIDUE   AIZ     61
CONECT      C1     3 C3   N4   C2  
CONECT      C2     3 C1   C6   C5  
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   H10  C14 
CONECT      C11    3 C6   C14  H11 
CONECT      C12    3 C7   C15  N16 
CONECT      C13    3 C8   C17  C15 
CONECT      C14    3 C10  C11  N18 
CONECT      C15    3 C12  C13  H15 
CONECT      N16    3 C12  H16  C19 
CONECT      C17    3 C13  O20  O35 
CONECT      N18    3 C14  H18  C21 
CONECT      C19    3 N16  O23  C22 
CONECT      O20    2 C17  H20 
CONECT      C21    3 N18  C25  C24 
CONECT      C22    4 C19 1H22 2H22  C26 
CONECT      O23    1 C19 
CONECT      C24    3 C21  C27 8CL2 
CONECT      C25    3 C21  H25  C29 
CONECT      C26    4 C22 1H26 2H26  C30 
CONECT      C27    3 C24  C31  H27 
CONECT     8CL2    1 C24 
CONECT      C29    3 C25  H29  C31 
CONECT      C30    4 C26 1H30 2H30  N32 
CONECT      C31    3 C27  C29  H31 
CONECT      N32    3 C30  C33  C34 
CONECT      C33    4 N32 1H33 2H33 3H33 
CONECT      C34    4 N32 1H34 2H34 3H34 
CONECT      O35    1 C17 
xxCONECT      H20    1 O20 
CONECT      H15    1 C15 
CONECT      H16    1 N16 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      HN9    1 N9  
CONECT      H10    1 C10 
CONECT      H18    1 N18 
CONECT      H25    1 C25 
CONECT      H29    1 C29 
CONECT      H31    1 C31 
CONECT      H27    1 C27 
CONECT      H11    1 C11 
CONECT      H6     1 C6  
END
HET    AIZ             61
HETNAM     AIZ 3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-
HETNAM   2 AIZ (DIMETHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID
FORMUL      AIZ    C26 H26 N5 O3 CL1

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  1H8B 2H8B 
CONECT      S9     3 C8B  C10  O13 
CONECT      C10    4 S9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11 1H12 2H12 
CONECT      O13    1 S9  
CONECT      H6B    1 C6B 
CONECT      H7     1 C7  
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HS5    1 S5  
END
HET    AJ3             19
HETNAM     AJ3 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL
FORMUL      AJ3    C6 H10 O1 S2

RESIDUE   AJA     65
CONECT      O27    1 C16 
CONECT      C16    3 O27  O26  C10 
CONECT      O26    2 C16 HO26 
CONECT      C10    3 C16  C11  C9  
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C13  C7   H8  
CONECT      C7     3 C8   C2   C6  
CONECT      C6     3 C7   C5   O15 
CONECT      O15    2 C6  HO15 
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   C19 
CONECT      C19    4 C4   C24  C25  C20 
CONECT      C25    4 C19 1H25 2H25 3H25 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C28 1H23 2H23 
CONECT      C28    4 C23  C29 1H28 2H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C24    4 C19 1H24 2H24 3H24 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C7   C3   O1  
CONECT      O1     2 C2   C14 
CONECT      C14    4 O1   C17  C13  C18 
CONECT      C18    4 C14 1H18 2H18 3H18 
CONECT      C17    4 C14 1H17 2H17 3H17 
CONECT      C13    4 C8   C14  C12  H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    3 C10  C12  H11 
CONECT     HO26    1 O26 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H8     1 C8  
CONECT     HO15    1 O15 
CONECT      H5     1 C5  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H3     1 C3  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
END
HET    AJA             65
HETSYN     AJA AJULEMIC ACID; CT-3; IP-751; 1',1'-DIMETHYLHEPTYL-
HETSYN   2 AJA DELTA8-TETRAHYDROCANNABINOL-11-OIC ACID
HETNAM     AJA (6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-
HETNAM   2 AJA DIMETHYL-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-
HETNAM   3 AJA CARBOXYLIC ACID
FORMUL      AJA    C25 H36 O4

RESIDUE   AJM     44
CONECT      O1     2 C15  HO1 
CONECT      C15    4 O1   C14  C5   H15 
CONECT      C5     4 C15  C6   C1   C4  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C6     3 C5   C11  C7  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C11    3 C6   N1   C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C14    4 C15  C13  C3   H14 
CONECT      C13    4 C14  C12  C16  H13 
CONECT      C16    4 C13  C17 1H16 2H16 
CONECT      C3     4 C4   C14  H3   N2  
CONECT      N2     3 C3   C2   C17 
CONECT      C17    4 C16  N2   O2   H17 
CONECT      O2     2 C17  HO2 
CONECT      C2     4 N2   C1   C12  H2  
CONECT      C12    4 C13  C2  1H12 2H12 
CONECT      C1     4 C5   C2   N1   H1  
CONECT      N1     3 C11  C1   C18 
CONECT      C18    4 N1  1H18 2H18 3H18 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H3     1 C3  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      HO2    1 O2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H15    1 C15 
CONECT      HO1    1 O1  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
END
HET    AJM             44
HETNAM     AJM AJMALINE
FORMUL      AJM    C18 H22 N2 O2

RESIDUE   AKA    105
CONECT      O15    1 C42 
CONECT      C42    3 O15  C39  C40 
CONECT      C40    4 C42 1H40 2H40  C38 
CONECT      C38    4 C40  C37 1H38 2H38 
CONECT      C39    4 C42  O14  H39  C41 
CONECT      C41    4 C39 1H41 2H41 3H41 
CONECT      O14    2 C39  C37 
CONECT      C37    4 C38  O14  O13  H37 
CONECT      O13    2 C37  C35 
CONECT      C35    4 O13  C34  H35  C33 
CONECT      C34    4 C35  O11  H34  C36 
CONECT      C36    4 C34 1H36 2H36 3H36 
CONECT      O11    2 C34  C31 
CONECT      C33    4 C35  H33  O12  C32 
CONECT      O12    2 C33  H12 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    4 O11  C32  O4*  H31 
CONECT      O4*    2 C31  C4* 
CONECT      C4*    4 O4*  C5*  H4*  C3* 
CONECT      C5*    4 C4*  O5*  H5*  C6* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      O5*    2 C5*  C1* 
CONECT      C3*    4 C4*  H3*  N3*  C2* 
CONECT      N3*    3 C3*  C8*  C7* 
CONECT      C8*    4 N3* 1H8* 2H8* 3H8* 
CONECT      C7*    4 N3* 1H7* 2H7* 3H7* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O5*  C2*  O7   H1* 
CONECT      O7     2 C1*  C7  
CONECT      C7     4 O7   C20  H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8   O9   C10  C13 
CONECT      O9     2 C9   HO9 
CONECT      C13    4 C9  1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C20    3 C7   C19  C6  
CONECT      C19    3 C20  C11  C10 
CONECT      C10    4 C9   C19 1H10 2H10 
CONECT      C11    3 C19  C18  H11 
CONECT      C18    3 C11  C12  C17 
CONECT      C17    3 C18  C6   C5  
CONECT      C6     3 C20  C17  O6  
CONECT      O6     2 C6   HO6 
CONECT      C12    3 C18  C15  O3  
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      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H11    1 C11 
CONECT      HO6    1 O6  
CONECT      H7     1 C7  
CONECT      H1*    1 C1* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT      H4*    1 C4* 
CONECT      H31    1 C31 
CONECT      H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H35    1 C35 
CONECT      H37    1 C37 
CONECT      H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H33    1 C33 
CONECT      H12    1 O12 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H3*    1 C3* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     3H8*    1 C8* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     3H7*    1 C7* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO9    1 O9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    AKA            105
HETSYN     AKA 10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-
HETSYN   2 AKA 5-OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-
HETSYN   3 AKA YLOXY]-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,
HETSYN   4 AKA 11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-
HETSYN   5 AKA 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  1H2  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      O3     1 C3  
CONECT      N4     3 C2  1HN4 2HN4 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1HN4    1 N4  
CONECT     2HN4    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 C44  C02 
CONECT      C02    3 O01  O03  NP4 
CONECT      O03    1 C02 
CONECT      NP4    3 C02  C05  HP4 
CONECT      C05    4 NP4  C36  C06  H05 
CONECT      C06    4 C05  O07  C08  H06 
CONECT      O07    2 C06  H07 
CONECT      C08    4 C06  C09 1H08 2H08 
CONECT      C09    4 C08  C10  N29  C17 
CONECT      C10    4 C09  C11 1H10 2H10 
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  C35  O18 
CONECT      O18    1 C17 
CONECT      C19    4 C35  C28  C20  H19 
CONECT      C20    4 C19  O49  C22  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 1H36 2H36 
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 1H44 2H44 
CONECT      C45    4 C44  O46 1H45 2H45 
CONECT      O46    2 C45  C47 
CONECT      C47    4 O46  C48 1H47 2H47 
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      O49    2 C20  C51 
CONECT      N50    3 C22  C51  H50 
CONECT      C51    3 O49  N50  O52 
CONECT      O52    1 C51 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      HP4    1 NP4 
CONECT      H05    1 C05 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H06    1 C06 
CONECT      H07    1 O07 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H29    1 N29 
CONECT      H30    1 C30 
CONECT      H19    1 C19 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H22    1 C22 
CONECT      H50    1 N50 
CONECT      H20    1 C20 
END
HET    AKC             85
HETSYN     AKC 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,
HETSYN   2 AKC 8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]
HETSYN   3 AKC OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-
HETSYN   4 AKC PHENYLBUTAN-2-YLCARBAMATE
HETNAM     AKC 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,
HETNAM   2 AKC 3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-
HETNAM   3 AKC 2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-
HETNAM   4 AKC HYDROXYPROPYLCARBAMATE
FORMUL      AKC    C36 H39 N3 O7

RESIDUE   AKG     16
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     3 C1   C3   O5  
CONECT      O5     1 C2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   O3   O4  
CONECT      O3     1 C5  
CONECT      O4     2 C5   HO4 
xxCONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      HO4    1 O4  
END
HET    AKG             16
HETNAM     AKG 2-OXYGLUTARIC ACID
FORMUL      AKG    C5 H6 O5

RESIDUE   AKL     18
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   HA   C   
CONECT      CB     4 CA   CG  1HB  2HB  
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   1HM  2HM  CL1  
CONECT     CL1     1 CM  
xxCONECT      HD2    1 OD2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     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 N1 O3 CL1

RESIDUE   AKN     83
CONECT      C1     4 O8   O2   C3   H1  
CONECT      O2     2 C1   C16 
CONECT      C3     4 C1   C4   O32  H3  
CONECT      C4     4 C3   C5   O33  H4  
CONECT      C5     4 C4   O6   C7   H5  
CONECT      O6     2 C5   HO6 
CONECT      C7     4 C5   C9   O8   H7  
CONECT      O8     2 C1   C7  
CONECT      C9     4 C7   N10 1H9  2H9  
CONECT      N10    3 C9  1H10 2H10 
CONECT      C11    4 C13  N12  C19  H11 
CONECT      N12    3 C11  C35 HN12 
CONECT      C13    4 C11  C14 1H13 2H13 
CONECT      C14    4 C13  N15  C16  H14 
CONECT      N15    3 C14 1H15 2H15 
CONECT      C16    4 O2   C14  C17  H16 
CONECT      C17    4 C16  C19  O18  H17 
CONECT      O18    2 C17 HO18 
CONECT      C19    4 C11  C17  O20  H19 
CONECT      O20    2 C19  C21 
CONECT      C21    4 O20  C22  O29  H21 
CONECT      C22    4 C21  O23  C24  H22 
CONECT      O23    2 C22 HO23 
CONECT      C24    4 C22  N25  C26  H24 
CONECT      N25    3 C24 1H25 2H25 
CONECT      C26    4 C24  C28  O27  H26 
CONECT      O27    2 C26 HO27 
CONECT      C28    4 C26  O29  C30  H28 
CONECT      O29    2 C21  C28 
CONECT      C30    4 C28  O31 1H30 2H30 
CONECT      O31    2 C30 HO31 
CONECT      O32    2 C3  HO32 
CONECT      O33    2 C4  HO33 
CONECT      N34    3 C39 1H34 2H34 
CONECT      C35    3 N12  O36  C37 
CONECT      O36    1 C35 
CONECT      C37    4 C35  O40  C38  H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 N34  C38 1H39 2H39 
CONECT      O40    2 C37 HO40 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO6    1 O6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H11    1 C11 
CONECT     HN12    1 N12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     HO18    1 O18 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     HO23    1 O23 
CONECT      H24    1 C24 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT      H26    1 C26 
CONECT     HO27    1 O27 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     HO31    1 O31 
CONECT     HO32    1 O32 
CONECT     HO33    1 O33 
CONECT     1H34    1 N34 
CONECT     2H34    1 N34 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     HO40    1 O40 
END
HET    AKN             83
HETSYN     AKN AMIKACIN
HETNAM     AKN (2R)-4-AMINO-N-{(1R,2S,3S,4R,5S)-5-AMINO-2-[(3-AMINO-
HETNAM   2 AKN 3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-4-[(6-AMINO-6-
HETNAM   3 AKN DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}
HETNAM   4 AKN -2-HYDROXYBUTANAMIDE
FORMUL      AKN    C22 H43 N5 O13

RESIDUE   AKP    122
CONECT      C1     4 C3   N7   C2   H1  
CONECT      C2     4 C1   O1   O15  C11 
CONECT      O1     2 C2   HO1 
CONECT      C3     4 C1   C4  1H3  2H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4  1H5  2H5  
CONECT      N1     3 C11  C6   HN1 
CONECT      C6     4 N1   C8   C7   H6  
CONECT      C7     3 C6   O2   O3  
CONECT      O2     1 C7  
CONECT      C8     4 C6   C9  1H8  2H8  
CONECT      C9     3 C8   C39  C10 
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  N4   O9  
CONECT      O9     1 C15 
CONECT      N4     3 C15  C16  HN4 
CONECT      C16    4 N4   C17  C18  H16 
CONECT      C17    3 C16  N5   O12 
CONECT      O12    1 C17 
CONECT      C18    4 C16  C19 1H18 2H18 
CONECT      C19    4 C18  C28  C29  H19 
CONECT      N5     3 C17  C20  HN5 
CONECT      C20    4 N5   C21  C22  H20 
CONECT      C21    3 C20  N6   O13 
CONECT      O13    1 C21 
CONECT      C22    4 C20  C23  C24  H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 C22  C30 1H24 2H24 
CONECT      N6     3 C21  C25  HN6 
CONECT      C25    4 N6   C26  C27  H25 
CONECT      C26    3 C25  N7   O14 
CONECT      O14    1 C26 
CONECT      C27    4 C25  C31 1H27 2H27 
CONECT      N7     3 C1   C26  HN7 
CONECT      C28    4 C19 1H28 2H28 3H28 
CONECT      C29    4 C19 1H29 2H29 3H29 
CONECT      C30    4 C24 1H30 2H30 3H30 
CONECT      C31    4 C27  C32  C33  H31 
CONECT      C32    4 C31  C34 1H32 2H32 
CONECT      C33    4 C31  C35 1H33 2H33 
CONECT      C34    4 C32  C36 1H34 2H34 
CONECT      C35    4 C33  C36 1H35 2H35 
CONECT      C36    4 C34  C35 1H36 2H36 
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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H1     1 C1  
CONECT      HN7    1 N7  
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      HN6    1 N6  
CONECT      H20    1 C20 
CONECT      HN5    1 N5  
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      HN4    1 N4  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H37    1 C37 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      HO1    1 O1  
CONECT      H15    1 O15 
CONECT      HN1    1 N1  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H39    1 C39 
CONECT      H41    1 C41 
CONECT      H38    1 C38 
CONECT      H10    1 C10 
xxCONECT      H2     1 O10 
xxCONECT      HO7    1 O7  
xxCONECT      HO3    1 O3  
END
HET    AKP            122
HETNAM     AKP N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({
HETNAM   2 AKP 1-CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-
HETNAM   3 AKP DIHYDROXY-2-OXOETHYL]BUT-3-ENYL}-3-
HETNAM   4 AKP CYCLOHEXYLALANINAMIDE
FORMUL      AKP    C41 H60 N7 O13 P1

RESIDUE   AKR      9
CONECT      CA     3 C   1HA   CB  
CONECT      CB     3 CA  2HB  3HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HA     1 CA  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    AKR              9
HETNAM     AKR ACRYLIC ACID
FORMUL      AKR    C3 H4 O2

RESIDUE   AKT     70
CONECT      O12    1 C12 
CONECT      C12    3 O12  C18  C15 
CONECT      C15    3 C12  C16  C1  
CONECT      C1     3 C15  H2   C2  
CONECT      C2     3 C1   H3   C3  
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  C20  O6  
CONECT      O6     2 C6   HO6 
CONECT      C11    3 C18  H11  C19 
CONECT      C19    3 C11  C20  C10 
CONECT      C10    4 C19  C9  1H10 2H10 
CONECT      C20    3 C6   C19  C7  
CONECT      C7     4 C20  H7   O7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C10  C8   O9   C13 
CONECT      O9     2 C9   HO9 
CONECT      C13    4 C9  1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      O7     2 C7   C1* 
CONECT      C1*    4 O7   H1*  O5*  C2* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  H3*  N3* 
CONECT      N3*    3 C3*  C8*  C7* 
CONECT      C8*    4 N3* 1H8* 2H8* 3H8* 
CONECT      C7*    4 N3* 1H7* 2H7* 3H7* 
CONECT      C4*    4 C3*  C5*  H4*  O4* 
CONECT      O4*    2 C4*  H1  
CONECT      C5*    4 C4*  O5*  H5*  C6* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      HO4    1 O4  
CONECT      H11    1 C11 
CONECT      HO6    1 O6  
CONECT      H7     1 C7  
CONECT      H1*    1 C1* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT      H4*    1 C4* 
CONECT      H1     1 O4* 
CONECT      H3*    1 C3* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     3H8*    1 C8* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     3H7*    1 C7* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO9    1 O9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H2     1 C1  
CONECT      H3     1 C2  
CONECT      H4     1 C3  
END
HET    AKT             70
HETSYN     AKT 10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-
HETSYN   2 AKT PYRAN-2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-
HETSYN   3 AKT TETRAHYDRO-NAPHTHACENE-5,12-DIONE
HETNAM     AKT 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT)
FORMUL      AKT    C28 H33 N1 O8

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 1H10 2H10 
CONECT      C14    3 C10  O16  O17 
CONECT      O16    2 C14  C15 
CONECT      C15    4 O16 1H15 2H15 3H15 
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  1H8  2H8  
CONECT      C9     4 C8   O23  C13  H9  
CONECT      O23    2 C9   H23 
CONECT      C13    4 C9   C22 1H13 2H13 
CONECT      C22    4 C13 1H22 2H22 3H22 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H7     1 C7  
CONECT      H22    1 O22 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H23    1 O23 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    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   AKY    111
CONECT      O15    1 C42 
CONECT      C42    3 O15  C40  C39 
CONECT      C40    4 C42  C38 1H40 2H40 
CONECT      C38    4 C40  C37 1H38 2H38 
CONECT      C39    4 C42  C41  O14  H39 
CONECT      C41    4 C39 1H41 2H41 3H41 
CONECT      O14    2 C39  C37 
CONECT      C37    4 C38  O14  O13  H37 
CONECT      O13    2 C37  C35 
CONECT      C35    4 O13  C33  C34  H35 
CONECT      C34    4 C35  C36  O11  H34 
CONECT      C36    4 C34 1H36 2H36 3H36 
CONECT      O11    2 C34  C31 
CONECT      C33    4 C35  C32  O12  H33 
CONECT      O12    2 C33  H12 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    4 O11  C32  O18  H31 
CONECT      O7     2 C7   C45 
CONECT      C7     4 O7   C8   C20  H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C13  O9   C10 
CONECT      O9     2 C9   HO9 
CONECT      C13    4 C9   C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C20    3 C7   C6   C19 
CONECT      C19    3 C20  C11  C10 
CONECT      C10    4 C9   C19  C43  H10 
CONECT      C11    3 C19  C18  H11 
CONECT      C18    3 C11  C12  C17 
CONECT      C17    3 C18  C6   C5  
CONECT      C6     3 C20  C17  O6  
CONECT      O6     2 C6   HO6 
CONECT      C12    3 C18  C15  O3  
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   C46  O19  H45 
CONECT      C43    3 C10  O16  O17 
CONECT      O16    1 C43 
CONECT      O17    2 C43  C44 
CONECT      C44    4 O17 1H44 2H44 3H44 
CONECT      O19    2 C45  C49 
CONECT      C47    4 C46  C48  N11  H47 
CONECT      N11    3 C47  C52  C51 
CONECT      C52    4 N11 1H52 2H52 3H52 
CONECT      C51    4 N11 1H51 2H51 3H51 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C48    4 O18  C47  C49  H48 
CONECT      C49    4 O19  C48  C50  H49 
CONECT      C50    4 C49 1H50 2H50 3H50 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HO9    1 O9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H7     1 C7  
CONECT      H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT      H12    1 O12 
CONECT      H35    1 C35 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H39    1 C39 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    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     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    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
HETNAM   3 AKY -5-OXOTETRAHYDRO-2H-PYRAN-2-YL]-ALPHA-D-LYXO-
HETNAM   4 AKY HEXOPYRANOSYL}-3-(DIMETHYLAMINO)-D-RIBO-HEXOPYRANOSYL]
HETNAM   5 AKY OXY}-1,2,3,4,6,11-HEXAHYDROTETRACENE-1-CARBOXYLATE
FORMUL      AKY    C42 H53 N1 O15

RESIDUE   AL       1
CONECT     AL      0
END
HET    AL               1
HETNAM     AL  ALUMINUM ION
FORMUL      AL     AL1 3+

RESIDUE   AL0     17
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   NG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 OD1 
xxCONECT      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  1H9  2H9  
CONECT      C10    4 C9   C5  1H10 2H10 
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 1H24 2H24 3H24 
CONECT      N21    3 S1  1HNL 2HNL 
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1HNL    1 N21 
CONECT     2HNL    1 N21 
CONECT      H4     1 C4  
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
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,
HETNAM   2 AL1 2-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  1H9  2H9  
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  1HNL 2HNL 
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  1H17 2H17 3H17 
CONECT      HO5    1 O5  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1HNL    1 N21 
CONECT     2HNL    1 N21 
CONECT      H4     1 C4  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    AL2             38
HETSYN     AL2 AL5424
HETNAM     AL2 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,
HETNAM   2 AL2 2-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  1H9  2H9  
CONECT      C10    4 O5   C9   C5   H10 
CONECT      C11    4 C12  N8  1H11 2H11 
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  1HNL 2HNL 
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1HNL    1 N21 
CONECT     2HNL    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,
HETNAM   2 AL3 2-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  1H9  2H9  
CONECT      C10    4 C9   C5   N15  H10 
CONECT      C11    4 C12  N8  1H11 2H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      C14    4 O13 1H14 2H14 3H14 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      O1A    1 S1  
CONECT      O2A    1 S1  
CONECT      N21    3 S1  1HNL 2HNL 
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 1H17 2H17 3H17 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1HNL    1 N21 
CONECT     2HNL    1 N21 
CONECT      H4     1 C4  
CONECT      HNF    1 N15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    AL4             41
HETSYN     AL4 AL4623
HETNAM     AL4 (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-
HETNAM   2 AL4 THIENO[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  1H9  2H9  
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 1H16 2H16 3H16 
CONECT      O2A    1 S1  
CONECT      O1A    1 S1  
CONECT      N21    3 S1  1HNL 2HNL 
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1HNL    1 N21 
CONECT     2HNL    1 N21 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN8    1 N8  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
END
HET    AL5             35
HETSYN     AL5 AL5917
HETNAM     AL5 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-
HETNAM   2 AL5 BENZYLAMIDE)
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  1HNL 2HNL 
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  1H17 2H17 3H17 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1HNL    1 N21 
CONECT     2HNL    1 N21 
CONECT      H4     1 C4  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
END
HET    AL6             35
HETSYN     AL6 AL6528
HETNAM     AL6 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-
HETNAM   2 AL6 SULFINAMIDE-1,1-DIOXIDE
FORMUL      AL6    C13 H12 N2 O5 S3

RESIDUE   AL7     42
CONECT      C3     3 S1   S2   C4  
CONECT      C9     4 C10  N8  1H9  2H9  
CONECT      C10    4 C9   C5   N15  H10 
CONECT      C16    4 N15 1H16 2H16 3H16 
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 1H24 2H24 3H24 
CONECT      N21    3 S1  1HNL 2HNL 
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1HNL    1 N21 
CONECT     2HNL    1 N21 
CONECT      H4     1 C4  
CONECT      HNF    1 N15 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H18    1 C18 
END
HET    AL7             42
HETSYN     AL7 AL7099A
HETNAM     AL7 (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-
HETNAM   2 AL7 THIENO[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  1H9  2H9  
CONECT      C10    4 C9   C5   N15  H10 
CONECT      C16    4 N15 1H16 2H16 3H16 
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 1H24 2H24 3H24 
CONECT      N21    3 S1  1HNL 2HNL 
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1HNL    1 N21 
CONECT     2HNL    1 N21 
CONECT      H4     1 C4  
CONECT      HNF    1 N15 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H18    1 C18 
END
HET    AL8             42
HETSYN     AL8 AL7089A
HETNAM     AL8 (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-
HETNAM   2 AL8 THIENO[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  1H9  2H9  
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  1HNL 2HNL 
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 1H17 2H17 3H17 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HNL    1 N21 
CONECT     2HNL    1 N21 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN8    1 N8  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
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    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    ALA             13
HETNAM     ALA ALANINE
FORMUL      ALA    C3 H7 N1 O2

RESIDUE   ALB    126
CONECT      C1     3 O1   C19  N3  
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 2H9  1H9  
CONECT      C10    4 C7   C13 2H10 1H10 
CONECT      C11    4 C8   C14 2H11 1H11 
CONECT      C12    4 C9   C15 2H12 1H12 
CONECT      C13    4 C10  C16 2H13 1H13 
CONECT      C14    4 C11  C17 2H14 1H14 
CONECT      C15    4 C12  N3  2H15 1H15 
CONECT      C16    4 C13  N4  2H16 1H16 
CONECT      C17    4 C14  N5  2H17 1H17 
CONECT      C18    4 C3  3H18 2H18 1H18 
CONECT      C19    4 C1  3H19 2H19 1H19 
CONECT      C20    4 C5  3H20 2H20 1H20 
CONECT      C21    3 C6   N6   O9  
CONECT      C22    4 C23  C24  N6   H22 
CONECT      C23    4 C22  O10 2H23 1H23 
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  3H36 2H36 1H36 
CONECT      C37    3 N10  N11  O16 
CONECT     FE      6 O1   O3   O5   O6   O7   O8  
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 1H7N 
CONECT      N8     3 C32  C34  C36 
CONECT      N9     3 C30  C32  C33 
CONECT      N10    3 C37 3H1N 2H1N 
CONECT      N11    2 C34  C37 
CONECT      N12    3 C8  4H1N 5H1N 
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     2FE    N3  
CONECT      O7     2FE    N4  
CONECT      O8     2FE    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     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     2H10    1 C10 
CONECT     1H10    1 C10 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT     3H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     3H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT     3H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT      H22    1 C22 
CONECT     2H23    1 C23 
CONECT     1H23    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      H1     1 N1  
CONECT      H2     1 N2  
CONECT      H6N    1 N6  
CONECT     1H7N    1 N7  
CONECT      H10    1 O10 
xxCONECT      H12    1 O12 
CONECT      H14    1 O14 
CONECT      H17    1 O17 
CONECT      H18    1 O18 
CONECT     3H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H36    1 C36 
CONECT     3H1N    1 N10 
CONECT     2H1N    1 N10 
CONECT     4H1N    1 N12 
CONECT     5H1N    1 N12 
END
HET    ALB            126
HETNAM     ALB DELTA-2-ALBOMYCIN A1
FORMUL      ALB    C37 H57 N12 O18 FE1 S1

RESIDUE   ALC     29
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  1HB  2HB  
CONECT      CG     4 CB   CD2  CD1  HG  
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE2  CE1 1HZ  2HZ  
CONECT      CE1    4 CZ   CD1 1HE1 2HE1 
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
xxCONECT      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      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   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   N10  O31 
CONECT      N10    3 C9   C11  HNA 
CONECT      C11    4 N10  C12  C30  H11 
CONECT      C12    3 C11  N13  O32 
CONECT      N13    3 C12  C14  HND 
CONECT      C14    4 N13  C15  C24  H14 
CONECT      C15    3 C14  N16  O34 
CONECT      N16    3 C15  C17  HNG 
CONECT      C17    4 N16  C18  C22  H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20  C21  H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19 1H21 2H21 3H21 
CONECT      C22    4 C17  O33 1H22 2H22 
CONECT      C24    4 C14  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C27  H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C30    4 C11  C31 1H30 2H30 
CONECT      C31    4 C30  C32  C33  H31 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C33    4 C31 1H33 2H33 3H33 
CONECT      O31    1 C9  
CONECT      O32    1 C12 
CONECT      O33    2 C22  HOX 
CONECT      O34    1 C15 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HNA    1 N10 
CONECT      H11    1 C11 
CONECT      HND    1 N13 
CONECT      H14    1 C14 
CONECT      HNG    1 N16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      HOX    1 O33 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    ALD             77
HETNAM     ALD CARBOBENZYLOXYLEUCINYL-LEUCINYL-LEUCINAL
FORMUL      ALD    C26 H43 N3 O5

RESIDUE   ALE     26
CONECT      C1     3 C2   C7   C6  
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      C7     4 C1   O3   C8   H7  
CONECT      C6     3 C1   C5   H6  
CONECT      O1     2 C3   HO1 
CONECT      O2     2 C4   HO2 
CONECT      O3     2 C7   HO3 
CONECT      C8     4 C7   N1  1H8  2H8  
CONECT      N1     3 C8   C9   HN1 
CONECT      C9     4 N1  1H9  2H9  3H9  
CONECT      H7     1 C7  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    ALE             26
HETSYN     ALE ADR; ADRENALINE
HETNAM     ALE L-EPINEPHRINE
FORMUL      ALE    C9 H13 N1 O3

RESIDUE   ALF      5
CONECT     AL      4 F1   F2   F3   F4  
CONECT      F1     1AL   
CONECT      F2     1AL   
CONECT      F3     1AL   
CONECT      F4     1AL   
END
HET    ALF              5
HETNAM     ALF TETRAFLUOROALUMINATE ION
FORMUL      ALF    AL1 F4 1-

RESIDUE   ALG     19
CONECT      C      2 CA   O   
CONECT      O      1 C   
CONECT      CA     4 C    CB  1HA  2HA  
CONECT      CB     4 CA   CD  1HB  2HB  
CONECT      CD     4 CB   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT      HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
END
HET    ALG             19
HETNAM     ALG GUANIDINOBUTYRYL GROUP
FORMUL      ALG    C5 H10 N3 O1

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 1HAG 2HAG 
CONECT      CAD    4 CAG  CAC 1HAD 2HAD 
CONECT      CAC    4 CAD  CAB 1HAC 2HAC 
CONECT      CAB    4 CAC 1HAB 2HAB 3HAB 
CONECT      HAO    1 OAO 
CONECT      HAU    1 CAU 
CONECT      HAF    1 CAF 
CONECT      HAT    1 CAT 
CONECT      HAE    1 CAE 
CONECT      HAS    1 NAS 
CONECT      HAP    1 CAP 
CONECT      HAH    1 CAH 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    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 C5   H1   C2   O7  
CONECT      C2     4 C1   N2   H2   C3  
CONECT      C3     4 C2   O3   H3   C4  
CONECT      C4     4 C3   C5   HA   O4  
CONECT      C5     4 C1   C4   C6   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      C7     3 N7   O7   N2  
CONECT      C8     31H8C 2H8C  N7  
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      H4     1 O4  
CONECT      HA     1 C4  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      HB     1 O3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    ALI             26
HETSYN     ALI (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,
HETSYN   2 ALI 6A-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 1HDP 2HDP 
CONECT      CGP    4 CDP  CBP 1HGP 2HGP 
CONECT      CBP    4 CGP  CAP 1HBP 2HBP 
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  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     4 CG   NE  1HDC 2HDC 
CONECT      NE     2 CD   CZ  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      HA     1 CA  
CONECT     1HDP    1 CDP 
CONECT     2HDP    1 CDP 
CONECT      HAP    1 CAP 
CONECT     1HGP    1 CGP 
CONECT     2HGP    1 CGP 
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT      H      1 N   
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
END
HET    ALJ             37
HETSYN     ALJ N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]
HETSYN   2 ALJ PYRAZIN-3-YL]PROPYL}GUANIDINE
HETNAM     ALJ CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR
FORMUL      ALJ    C11 H19 N5 O2

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* 1H6* 2H6* 
CONECT      O1*    2 C1* 1HO* 
CONECT      O2*    2 C2* 2HO* 
CONECT      O3*    2 C3* 3HO* 
CONECT      O4*    2 C4* 4HO* 
CONECT      O5*    2 C1*  C5* 
CONECT      O6*    2 C6* 6HO* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     1HO*    1 O1* 
CONECT     2HO*    1 O2* 
CONECT     3HO*    1 O3* 
CONECT     4HO*    1 O4* 
CONECT     6HO*    1 O6* 
END
HET    ALL             24
HETNAM     ALL D-ALLOPYRANOSE
FORMUL      ALL    C6 H12 O6

RESIDUE   ALM     15
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    CM  
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      CM     4 C   1HM  2HM  3HM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     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  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG1 1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     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 
xxCONECT      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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG2  OG1  HB  
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      OG1    2 CB   HOG 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT      HOG    1 OG1 
xxCONECT      HXT    1 OXT 
END
HET    ALO             17
HETNAM     ALO ALLO-THREONINE
FORMUL      ALO    C4 H9 N1 O3

RESIDUE   ALP     31
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   C21  H2  
CONECT      C21    4 C2   O22 1H21 2H21 
CONECT      O22    2 C21  H22 
CONECT      C3     4 C2   S4   N7   H3  
CONECT      S4     2 C3   C5  
CONECT      C5     4 S4   C6   C51  C52 
CONECT      C51    4 C5  1H51 2H51 3H51 
CONECT      C52    4 C5  1H52 2H52 3H52 
CONECT      C6     4 C5   N7   C8   H6  
CONECT      C8     3 C6   O81  O82 
CONECT      O81    1 C8  
CONECT      O82    2 C8   HO8 
CONECT      N7     3 C3   C6   HN7 
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 O22 
CONECT      H3     1 C3  
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT      H6     1 C6  
xxCONECT      HO8    1 O82 
CONECT      HN7    1 N7  
END
HET    ALP             31
HETNAM     ALP 2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-
HETNAM   2 ALP THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      ALP    C9 H15 N1 O5 S1

RESIDUE   ALQ     14
CONECT      CM     4 CA  1HM  2HM  3HM  
CONECT      CA     4 CM   CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      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 1H7  2H7  
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     1H7     1 C7  
CONECT     2H7     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 
xxCONECT      HO2    1 O27 
END
HET    ALR             28
HETNAM     ALR ALRESTATIN
FORMUL      ALR    C14 H9 N1 O4

RESIDUE   ALS     17
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   N2   H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     3 C2   O3   OS1 
CONECT      O3     1 C3  
CONECT      OS1    2 C3   S   
CONECT      S      4 OS1  OS2  OS3  OS4 
CONECT      OS2    1 S   
CONECT      OS3    1 S   
CONECT      OS4    2 S   4HOS 
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     4HOS    1 OS4 
END
HET    ALS             17
HETNAM     ALS 2-AMINO-3-OXO-4-SULFO-BUTYRIC ACID
FORMUL      ALS    C3 H5 N1 O7 S1

RESIDUE   ALT     13
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   S    OXT 
CONECT      S      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT      HXT    1 OXT 
END
HET    ALT             13
HETNAM     ALT THIOALANINE
FORMUL      ALT    C3 H7 N1 O1 S1

RESIDUE   ALW     34
CONECT      S1     3 C11  C3   O2  
CONECT      C11    4 S1  3C11 1H11 2H11 
CONECT     3C11    4 C11  C   1H3' 2H3' 
CONECT      C      43C11 1HC  2HC  3HC  
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   1H6C 2H6C 3H6C 
CONECT      O1     1 C5  
CONECT      O2     1 S1  
CONECT      H1     1 N1  
CONECT      H2     1 C1  
CONECT      H4     1 C4  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H3'    13C11 
CONECT     2H3'    13C11 
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT     3HC     1 C   
CONECT      HA     1 N2  
CONECT      HB     1 C2  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    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   ALY     29
CONECT      OH     1 CH  
CONECT      CH     3 OH   CH3  NZ  
CONECT      CH3    4 CH  1HH3 2HH3 3HH3 
CONECT      NZ     3 CH   CE   HNZ 
CONECT      CE     4 NZ   CD  1HCE 2HCE 
CONECT      CD     4 CE   CG  1HCD 2HCD 
CONECT      CG     4 CD   CB  1HCG 2HCG 
CONECT      CB     4 CG   CA  1HCB 2HCB 
CONECT      CA     4 CB   N    C    HCA 
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     3HH3    1 CH3 
CONECT      HNZ    1 NZ  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
END
HET    ALY             29
HETNAM     ALY N(6)-ACETYLLYSINE
FORMUL      ALY    C8 H16 N2 O3

RESIDUE   ALZ     50
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C5   N7   HN6 
CONECT      N7     3 N6   C8   HN7 
CONECT      C8     3 N7   C9   O8  
CONECT      O8     1 C8  
CONECT      C9     4 C8   N8   C10  H9  
CONECT      N8     3 C9   C12  C14 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 N8   C11 1H12 2H12 
CONECT      C14    3 N8   O14  O15 
CONECT      O14    1 C14 
CONECT      O15    2 C14  C16 
CONECT      C16    4 O15  C17 1H16 2H16 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
END
HET    ALZ             50
HETNAM     ALZ 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-
HETNAM   2 ALZ 1-CARBOXYLIC ACID BENZYL ESTER
FORMUL      ALZ    C17 H26 N4 O3

RESIDUE   AM1     25
CONECT      O1     2 H1   C1  
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   H2   H3   C6  
CONECT      C6     4 C5   H4   N2   C7  
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  
xxCONECT      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)
HETNAM   2 AM1 PROPIONIC ACID
FORMUL      AM1    C8 H10 N2 O5

RESIDUE   AM2     78
CONECT      CA1    4 CA2  HA1  OA4  OA1 
CONECT      CA2    4 CA1  CA3  HA2  NA2 
CONECT      CA3    4 CA2  CA4 1HA3 2HA3 
CONECT      CA4    4 CA3  OA5  HA4  CA5 
CONECT      CA5    4 CA4  OA4  HA5  CA6 
CONECT      CA6    4 CA5  HA6  OA6  CA7 
CONECT      CA7    4 CA6  CA8  HA7  NA7 
CONECT      CA8    4 CA7  OA8  HA8  OA5 
CONECT      CA9    4 NA7 1HA9 2HA9 3HA9 
CONECT      OA4    2 CA1  CA5 
CONECT      OA5    2 CA4  CA8 
CONECT      NA2    3 CA2 1HA2 2HA2 
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  OB1  HB1  CB2 
CONECT      CB2    4 CB1  HB2  OB2  CB3 
CONECT      CB3    4 CB2  HB3  OB3  CB4 
CONECT      CB4    4 CB3  CB5  HB4  NB4 
CONECT      CB5    4 CB4  CB6  HB5  OB1 
CONECT      CB6    4 CB5  OB6 1HB6 2HB6 
CONECT      OB1    2 CB1  CB5 
CONECT      NB4    3 CB4 1HB4 2HB4 
CONECT      OB2    2 CB2  H5  
CONECT      OB3    2 CB3  H6  
CONECT      OB6    2 CB6  HB6 
CONECT      CC1    4 OA1  HC1  CC2  CC6 
CONECT      CC2    4 CC1  HC2  OC2  CC3 
CONECT      CC3    4 CC2  HC3  OC3  CC4 
CONECT      CC4    4 CC3  HC4  NC4  CC5 
CONECT      CC5    4 CC4 1HC5 2HC5  CC6 
CONECT      CC6    4 CC1  CC5  HC6  NC6 
CONECT      NC4    3 CC4 1HC4 2HC4 
CONECT      NC6    3 CC6 1HC6 2HC6 
CONECT      OC2    2 CC2  H3  
CONECT      OC3    2 CC3  H4  
CONECT      HB6    1 OB6 
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT      HB5    1 CB5 
CONECT      HB1    1 CB1 
CONECT      HA8    1 CA8 
CONECT      HA4    1 CA4 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HA2    1 CA2 
CONECT     1HA2    1 NA2 
CONECT     2HA2    1 NA2 
CONECT      HA1    1 CA1 
CONECT      HA5    1 CA5 
CONECT      HA6    1 CA6 
CONECT      H1     1 OA6 
CONECT      HA7    1 CA7 
CONECT      H2     1 NA7 
CONECT     1HA9    1 CA9 
CONECT     2HA9    1 CA9 
CONECT     3HA9    1 CA9 
CONECT      HC1    1 CC1 
CONECT      HC2    1 CC2 
CONECT      H3     1 OC2 
CONECT      HC3    1 CC3 
CONECT      H4     1 OC3 
CONECT      HC4    1 CC4 
CONECT     1HC4    1 NC4 
CONECT     2HC4    1 NC4 
CONECT     1HC5    1 CC5 
CONECT     2HC5    1 CC5 
CONECT      HC6    1 CC6 
CONECT     1HC6    1 NC6 
CONECT     2HC6    1 NC6 
CONECT      HB2    1 CB2 
CONECT      H5     1 OB2 
CONECT      HB3    1 CB3 
CONECT      H6     1 OB3 
CONECT      HB4    1 CB4 
CONECT     1HB4    1 NB4 
CONECT     2HB4    1 NB4 
END
HET    AM2             78
HETSYN     AM2 NEBRAMYCIN II, 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-
HETSYN   2 AM2 DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,
HETSYN   3 AM2 8AALPHA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)
HETSYN   4 AM2 PYRANO(3,2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE
HETNAM     AM2 APRAMYCIN
FORMUL      AM2    C21 H41 N5 O11

RESIDUE   AM4     23
CONECT      C2     3 C1   H2   C3  
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 1H12 2H12 
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C1  
CONECT      C1     3 C2   C6   S7  
CONECT      S7     4 C1   O9   O8   C10 
CONECT      C10    4 S7  1H10 2H10 3H10 
CONECT      O9     1 S7  
CONECT      O8     1 S7  
CONECT      H13    1 N13 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    AM4             23
HETNAM     AM4 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
FORMUL      AM4    C8 H10 N2 O2 S1

RESIDUE   AMA     44
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     4 N    C    CB1  CB2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
CONECT      CB1    4 CA   CG  1HB1 2HB1 
CONECT      CG     3 CB1  OD1  OD2 
CONECT      OD1    1 CG  
CONECT      OD2    2 CG   HD2 
CONECT      OXT    2 C    HXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
CONECT      HN     1 N   
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
xxCONECT      HD2    1 OD2 
xxCONECT      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-
HETNAM   2 AMA YLMETHYL)-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  3HE  2HE  1HE  
CONECT      C      3 O    OXT  CA  
CONECT      O      1 C   
CONECT      OXT    2 C    HO  
CONECT      N      3 CA  2H   1H   
CONECT      CA     4 CB   C    N    HA  
CONECT      HB     1 CB  
CONECT      HG     1 CG  
CONECT     3HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HE     1 CE  
CONECT      HO     1 OXT 
CONECT     2H      1 N   
CONECT     1H      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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      CM     4 C1   N   1HM  2HM  
CONECT      N      4 CM  1HN  2HN  3HN  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     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   2HOP 
CONECT      O3P    2 P    C   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H6  2H6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     3HO*    1 O3* 
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      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 3HT2 2HT2 1HT2 
CONECT      CT1    3 CT2  OT   N   
CONECT      OT     1 CT1 
CONECT      CB     4 CG   CA  2HB  1HB  
CONECT      CG     4 CB   SD  2HG  1HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  3HE  2HE  1HE  
CONECT      C      3 O    OXT  CA  
CONECT      O      1 C   
CONECT      OXT    2 C    HO  
CONECT      N      3 CT1  CA  1HN  
CONECT      CA     4 CB   C    N    HA  
CONECT     3HT2    1 CT2 
CONECT     2HT2    1 CT2 
CONECT     1HT2    1 CT2 
CONECT     2HB     1 CB  
CONECT     1HB     1 CB  
CONECT     2HG     1 CG  
CONECT     1HG     1 CG  
CONECT     3HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HE     1 CE  
CONECT      HO     1 OXT 
CONECT     1HN     1 N   
CONECT      HA     1 CA  
END
HET    AME             25
HETNAM     AME N-ACETYLMETHIONINE
FORMUL      AME    C7 H13 N1 O3 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  1H6  2H6  
CONECT      C7     4 O1  1H7  2H7  3H7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    AMG             27
HETNAM     AMG ALPHA-METHYL-D-GALACTOSIDE
FORMUL      AMG    C7 H14 O6

RESIDUE   AMH     26
CONECT      C1     4 C2   C6   C8   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C7   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C4   N   1H7  2H7  
CONECT      C8     3 C1   O1   O2  
CONECT      N      3 C7  1HN  2HN  
CONECT      O1     1 C8  
CONECT      O2     2 C8   HO2 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      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  1H6  2H6  
CONECT      C7     3 N2   N7   O7  
CONECT      C8     4 N7  1H8  2H8  3H8  
CONECT      C9     4 N7  1H9  2H9  3H9  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     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   AMK     95
CONECT      N1     3 C3   C49  HN1 
CONECT      C3     4 N1   C36  C5   H3  
CONECT      C5     4 C3   O7   C9   H5  
CONECT      O7     2 C5   HO7 
CONECT      C9     4 C5   C19  C11  H9  
CONECT      C11    4 C9   C13  C22  H11 
CONECT      C13    4 C11  C16 1H13 2H13 
CONECT      C16    4 C13  C19 1H16 2H16 
CONECT      C19    4 C9   C16 1H19 2H19 
CONECT      C22    3 C11  O23  N24 
CONECT      O23    1 C22 
CONECT      N24    3 C22  C26  H24 
CONECT      C26    4 N24  C28  C32  H26 
CONECT      C28    4 C26 1H28 2H28 3H28 
CONECT      C32    3 C26  O33  O34 
CONECT      O33    2 C32  H33 
CONECT      O34    1 C32 
CONECT      C36    4 C3   C39 1H36 2H36 
CONECT      C39    4 C36  C41  C45  H39 
CONECT      C41    4 C39 1H41 2H41 3H41 
CONECT      C45    4 C39 1H45 2H45 3H45 
CONECT      C49    3 N1   O50  C51 
CONECT      O50    1 C49 
CONECT      C51    4 C49  C88  N53  H51 
CONECT      N53    3 C51  C55  H53 
CONECT      C55    3 N53  O56  C57 
CONECT      O56    1 C55 
CONECT      C57    4 C55  N59  C78  H57 
CONECT      N59    3 C57  C61  H59 
CONECT      C61    3 N59  O62  C63 
CONECT      O62    1 C61 
CONECT      C63    4 C61  N65  C68  H63 
CONECT      N65    3 C63 1H65 2H65 
CONECT      C68    4 C63  C71 1H68 2H68 
CONECT      C71    4 C68  C74 1H71 2H71 
CONECT      C74    3 C71  O75  O76 
CONECT      O75    1 C74 
CONECT      O76    2 C74  H76 
CONECT      C78    4 C57  C80  C84  H78 
CONECT      C80    4 C78 1H80 2H80 3H80 
CONECT      C84    4 C78 1H84 2H84 3H84 
CONECT      C88    4 C51  C91 1H88 2H88 
CONECT      C91    3 C88  N93  O92 
CONECT      O92    1 C91 
CONECT      N93    3 C91 1H93 2H93 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H39    1 C39 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H51    1 C51 
CONECT     1H88    1 C88 
CONECT     2H88    1 C88 
CONECT     1H93    1 N93 
CONECT     2H93    1 N93 
CONECT      H53    1 N53 
CONECT      H57    1 C57 
CONECT      H59    1 N59 
CONECT      H63    1 C63 
CONECT     1H65    1 N65 
CONECT     2H65    1 N65 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
xxCONECT      H76    1 O76 
CONECT      H78    1 C78 
CONECT     1H80    1 C80 
CONECT     2H80    1 C80 
CONECT     3H80    1 C80 
CONECT     1H84    1 C84 
CONECT     2H84    1 C84 
CONECT     3H84    1 C84 
CONECT      H5     1 C5  
CONECT      HO7    1 O7  
CONECT      H9     1 C9  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H11    1 C11 
CONECT      H24    1 N24 
CONECT      H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
xxCONECT      H33    1 O33 
END
HET    AMK             95
HETNAM     AMK (S)-4-AMINO-4-{(S)-1-[(S)-2-CARBAMOYL-1-((S)-1-{(S)-
HETNAM   2 AMK [(1R,2R)-2-((S)-1-CARBOXY-ETHYLCARBAMOYL)-CYCLOPENTYL]
HETNAM   3 AMK -HYDROXY-METHYL}-3-METHYL-BUTYLCARBAMOYL)-
HETNAM   4 AMK ETHYLCARBAMOYL]-2-METHYL-PROPYLCARBAMOYL}-BUTYRIC ACID
FORMUL      AMK    C29 H50 N6 O10

RESIDUE   AML     19
CONECT      C1     4 C2  1HC1 2HC1 3HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   N1  1HC5 2HC5 
CONECT      N1     3 C5  1HN1 2HN1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
END
HET    AML             19
HETNAM     AML AMYLAMINE
FORMUL      AML    C5 H13 N1

RESIDUE   AMM     32
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N   SI   1HA  2HA  
CONECT     SI      4 CA   O1   O2   CH2 
CONECT      O1     2SI    HO1 
CONECT      O2     2SI    HO2 
CONECT      CH2    4SI   1HH2 2HH2  CE  
CONECT      CE     4 CH2  HE   C    CB  
CONECT      C      3 CE   H    O   
CONECT      O      1 C   
CONECT      CB     4 CE  1HB  2HB   CG  
CONECT      CG     4 CB   HG   CD1  CD2 
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT      HE     1 CE  
CONECT      H      1 C   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
END
HET    AMM             32
HETNAM     AMM (2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4-
HETNAM   2 AMM METHYLPENTANAL
FORMUL      AMM    C8 H19 N1 O3 SI1

RESIDUE   AMN     44
CONECT      C1     3 C2   O1A  O1B 
CONECT      C2     4 C1   C3   O6   O2  
CONECT      C3     4 C2   C4  1H3  2H3  
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  1H9  2H9  
CONECT      C10    3 C11  N5   O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 O2  1H12 2H12 3H12 
CONECT      N5     3 C5   C10  HN5 
CONECT      N9     3 C9  1HN9 2HN9 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN5    1 N5  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HOB    1 O1B 
CONECT      HO4    1 O4  
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
END
HET    AMN             44
HETNAM     AMN 9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-
HETNAM   2 AMN NEURAMINIC 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   2HOP 
CONECT      O3P    2 P    C   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H6  2H6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2*    4 C1*  C3*  O2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      O2*    2 C2* 1H2* 
CONECT     1H2*    1 O2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     3HO*    1 O3* 
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HD2    1 OD2 
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
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  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   OE1  NE1 
CONECT      CD2    3 CG   CE2  OE2 
CONECT      CE2    4 CD2 1HE2 2HE2 3HE2 
CONECT      OE1    2 CD1  HE1 
CONECT      NE1    2 CD1  OE2 
CONECT      OE2    2 CD2  NE1 
CONECT      H      1 N   
CONECT      HN2    1 N   
xxCONECT      HXT    1 OT2 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     3HE2    1 CE2 
CONECT      HE1    1 OE1 
END
HET    AMQ             23
HETSYN     AMQ AMPA
HETNAM     AMQ (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-
HETNAM   2 AMQ ISOXAZOLEPROPIONIC 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  1HN7 2HN7 
CONECT      N6     2 C6   HN6 
CONECT      O1     1 C3  
CONECT      C2     3 C1   N4   N3  
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N2   C5  
CONECT      N2     3 C4  1HN2 2HN2 
CONECT      C5     3 N1   C4  CL1  
CONECT     CL1     1 C5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      HN6    1 N6  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
END
HET    AMR             23
HETSYN     AMR AMILORIDE
HETNAM     AMR 3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-
HETNAM   2 AMR CHLOROPYRAZINECARBOXAMIDE
FORMUL      AMR    C6 H8 N7 O1 CL1

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  1HN1 2HN1 
CONECT      N2     3 C4  1HN2 2HN2 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    AMS             19
HETNAM     AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE
FORMUL      AMS    C6 H7 N2 O2 HG1 S1

RESIDUE   AMT     10
CONECT      S1     2 C2   C5  
CONECT      C2     3 S1   N    N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   H4  
CONECT      C5     3 S1   C4   H5  
CONECT      N      3 C2  1HN  2HN  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H4     1 C4  
CONECT      H5     1 C5  
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  1H6  2H6  
CONECT      C7     3 C8   O7   N2  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C10  C11  O3   H9  
CONECT      C10    3 C9   O10  O11 
CONECT      C11    4 C9  1H11 2H11 3H11 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HO1    1 O1  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
xxCONECT     HO11    1 O11 
CONECT      HN2    1 N2  
END
HET    AMU             39
HETNAM     AMU BETA-N-ACETYLMURAMIC ACID
FORMUL      AMU    C11 H19 N1 O8

RESIDUE   AMW     37
CONECT      W      4 O1W  O2W  O3W  O5* 
CONECT      O1W    1 W   
CONECT      O2W    2 W   2HOW 
CONECT      O3W    2 W   3HOW 
CONECT      O5*    2 W    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     2HOW    1 O2W 
CONECT     3HOW    1 O3W 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    AMW             37
HETNAM     AMW ADENOSINE MONOTUNGSTATE
FORMUL      AMW    C10 H14 N5 O7 W1

RESIDUE   AMX     90
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3   C1  1H2  2H2  
CONECT      C1     4PC2   C2  1H1  2H1  
CONECT      C2     3 C1   O2   N2  
CONECT      O2     1 C2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1HN2    1 N2  
CONECT     2HN2    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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
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 1H22 2H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C26    4 C10 1H26 2H26 3H26 
CONECT      C27    4 C11 1H27 2H27 3H27 
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     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    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      H1     1 O1  
CONECT      H2     1 C1  
CONECT      H3     1 C2  
CONECT      H4     1 C3  
CONECT      H5     1 O2  
CONECT      H6     1 C   
CONECT      H7     1 C4  
CONECT      H8     1 C4  
CONECT      H9     1 N3  
CONECT      H10    1 N3  
CONECT      H11    1 N2  
CONECT      H12    1 N2  
CONECT      H13    1 C5  
xxCONECT      H14    1 O4  
xxCONECT      H15    1 OP1 
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 CB   N1   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG  1HD  2HD  3HD  
CONECT      N1     3 CA   C1   HN1 
CONECT      C1     3 N1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
xxCONECT      HXT    1 OXT 
END
HET    AN0             24
HETNAM     AN0 N-ACETYL-L-NORVALINE
FORMUL      AN0    C7 H13 N1 O3

RESIDUE   AN1     36
CONECT      O1     2 H1   C1  
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     4 C1   H2   H3   C3  
CONECT      C3     4 C2   H4   H5   C4  
CONECT      C4     3 C3   C5   C13 
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   H9   C10 
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  H10  C15 
CONECT      C15    3 C14  H11  C16 
CONECT      C16    3 C15  H12  C17 
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    H16 C18 O2

RESIDUE   AN3     24
CONECT      C1     3 C2   C13  C3  
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   AN9     72
CONECT      O19    1 C18 
CONECT      C18    3 O19  N17  C20 
CONECT      C20    4 C18 1H20 2H20  C23 
CONECT      N17    3 C18  C14  H17 
CONECT      C14    3 N17  C3   C13 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C13  H12  C37 
CONECT      C3     3 C14  C4   C2  
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   C7   C11 
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   H27  C5  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C10  C8   H9  
CONECT      C5     3 N27  O1   C15 
CONECT      O1     1 C5  
CONECT      C15    4 C5  1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  N1  
CONECT      N1     3 C16  C17  C21 
CONECT      C17    4 N1  1H17 2H17  C19 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C21    4 N1  1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    4 C20 1H23 2H23  N2  
CONECT      N2     3 C23  C24  C26 
CONECT      C24    4 N2  1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 N2  1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      H27    1 N27 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H17    1 N17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H37    1 C37 
END
HET    AN9             72
HETNAM     AN9 1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-
HETNAM   2 AN9 DIONE
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  1H3  2H3  
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  1H9  2H9  
CONECT      C10    3 C11  N5   O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 O2  1H12 2H12 3H12 
CONECT      CA4    3 O4   OA4  CM4 
CONECT      CM4    4 CA4 1HM4 2HM4 3HM4 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
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     1HOB    1 O1B 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      HN5    1 N5  
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
END
HET    ANA             48
HETNAM     ANA 4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-
HETNAM   2 ANA NEURAMINIC ACID
FORMUL      ANA    C14 H23 N1 O10

RESIDUE   ANB     45
CONECT      C1     3 C10  C2  1HC  
CONECT      C10    4 C1   C19  C5   C9  
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C13  C15  C8  1HC4 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C13  C16  O2  
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C2     3 C1   C3  2HC  
CONECT      C3     3 C2   C4   O1  
CONECT      C4     3 C3   C5  4HC  
CONECT      C5     3 C10  C4   C6  
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C14  C7   C9  8HC  
CONECT      C9     4 C10  C11  C8  9HC  
CONECT      O1     1 C3  
CONECT      O2     1 C17 
CONECT     1HC     1 C1  
CONECT     2HC     1 C2  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     9HC     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HC4    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     8HC     1 C8  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     4HC     1 C4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
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 CH10 
CONECT      C11    3 C9   C12  C14 
CONECT      C12    3 C10  C11  C13 
CONECT      C13    3 C1   C12 CH13 
CONECT      C14    3 C3   C11 CH14 
CONECT      N1     3 C5   H1N  H2N 
CONECT      HC6    1 C6  
CONECT      HC4    1 C4  
CONECT      HC2    1 C2  
CONECT     CH13    1 C13 
CONECT     CH10    1 C10 
CONECT      HC8    1 C8  
CONECT      HC7    1 C7  
CONECT      HC9    1 C9  
CONECT     CH14    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 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C13  C16  O17 
CONECT      O17    1 C17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      HO3    1 O3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    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   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
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 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HN9    1 N9  
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  1H2  2H2  
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  1H8  2H8  
CONECT     1H8     1 N8  
CONECT     2H8     1 N8  
CONECT      H9     1 N9  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
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  C14  C30  H13 
CONECT      C30    4 C13  C21 1H30 2H30 
CONECT      C14    3 C13  O15  O17 
CONECT      O17    1 C14 
CONECT      O15    2 C14  C16 
CONECT      C16    4 O15 1H16 2H16 3H16 
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 1H28 2H28 
CONECT      N29    2 C27  H29 
CONECT      C11    3 N12  O20  C10 
CONECT      C10    4 C11  N9  1H10 2H10 
CONECT      N9     3 C10  S8   HN9 
CONECT      O20    1 C11 
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C7   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   S8   C6  
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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H13    1 C13 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT     1H28    1 N28 
CONECT     2H28    1 N28 
CONECT      H29    1 N29 
CONECT      H12    1 N12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN9    1 N9  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    ANH             54
HETSYN     ANH NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-
HETSYN   2 ANH PHENYLALANINE-ISOPROPYLESTER
HETNAM     ANH METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-
HETNAM   2 ANH [AMINO(IMINO)METHYL]-D-PHENYLALANINATE
FORMUL      ANH    C20 H24 N4 O5 S1

RESIDUE   ANI     17
CONECT      N      3 C1  1HN  2HN  
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     1HN     1 N   
CONECT     2HN     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-TRIFLUOROMETHYLANILINE
FORMUL      ANI    C7 H6 N1 F3

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  1HN  2HN  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN     1 N   
CONECT     2HN     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  1H4  2H4  
CONECT      C5     3 C6   O2   O3  
CONECT      C6     4 C5  1H6  2H6  3H6  
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  1H14 2H14 3H14 
CONECT      C15    4 C12  C16 1H15 2H15 
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     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    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  1H8  2H8  3H8  
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     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
xxCONECT      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 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     1 C3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C13  C16  O17 
CONECT      O17    1 C17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    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 N3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  N3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      N3B    3 PG   PB  1HNB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1HNB    1 N3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
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      H7     1 C7  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
END
HET    ANQ             20
HETNAM     ANQ ACENAPHTHENEQUINONE
FORMUL      ANQ    C12 H6 O2

RESIDUE   ANR     48
CONECT      C15    3 C14 1H15 2H15 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C20  C12 
CONECT      C20    4 C13 1H20 2H20 3H20 
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  1H19 2H19 3H19 
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   C1  
CONECT      C1     4 C6   C2   C17  C18 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C1  1H18 2H18 3H18 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C6   C4   C16 
CONECT      C16    4 C5  1H16 2H16 3H16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    ANR             48
HETSYN     ANR (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-
HETSYN   2 ANR TETRAENYLIDENE]-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   1HM1 2HM1 3HM1 
CONECT      CM2    4 N   1HM2 2HM2 3HM2 
CONECT      S      4 C1   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
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     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     3HOS    1 O3S 
END
HET    ANS             30
HETSYN     ANS DANSYL ACID
HETNAM     ANS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL
HETNAM   2 ANS ACID)
FORMUL      ANS    C12 H13 N1 O3 S1

RESIDUE   ANT     40
CONECT      C1     4 C2   C4A 1H1  2H1  
CONECT      C2     3 C1   C3   C12 
CONECT      C3     3 C2   N4   H3  
CONECT      N4     3 C3   C5   C4A 
CONECT      C5     3 N4   C5A  O5  
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   C9   C8M 
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
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  C4A  O11  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 1HN5 2HN5 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      HO1    1 O11 
CONECT      HN     1 N10 
CONECT      H11    1 C11 
CONECT      HO9    1 O9  
CONECT      H4A    1 C4A 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1HN5    1 N15 
CONECT     2HN5    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*  H3* 
CONECT      C2*    4 C3*  O2   C1*  H2* 
CONECT      O2     2 C2*  C2  
CONECT      C2     3 O2   N3   N1  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   N1   H6  
CONECT      N1     3 C2   C6   C1* 
CONECT      C1*    4 C2*  N1   O4*  H1* 
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  H5* 
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
END
HET    ANU             26
HETSYN     ANU CYCLOURIDINE; 6H-FURO(2',3':4,5)OXAZOLO(3,2-A)
HETSYN   2 ANU PYRIMIDIN-6-ONE,2,3,3A,9A-TETRAHYDRO-3-HYDROXY-2-
HETSYN   3 ANU (HYDROXYMETHYL)-,(2R,3R,3AS,9AR)-(9CI)
HETNAM     ANU 2,2'-ANHYDROURIDINE
FORMUL      ANU    C9 H10 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   C20  C10  H9  
CONECT      C10    4 C9   C26  O5   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  C15  C14  H13 
CONECT      C14    3 O5   C13  O6  
CONECT      O6     1 C14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C20    3 C9   O4   O7  
CONECT      O7     1 C20 
CONECT      O8     2 C12  C21 
CONECT      C21    3 O8   O9   C22 
CONECT      C22    4 C21  C25  C23  H22 
CONECT      C26    4 C10 1H26 2H26 3H26 
CONECT      O9     1 C21 
CONECT      C27    4 C11 1H27 2H27 3H27 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C8     3 N1   O2   H8  
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C22 1H25 2H25 3H25 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      O2     1 C8  
CONECT      C19    4 C18  C28 1H19 2H19 
CONECT      C28    4 C19  C29 1H28 2H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H11    1 C11 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H9     1 C9  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT      HO1    1 O1  
CONECT      H10    1 C10 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    ANY             82
HETSYN     ANY ANTIMYCIN
HETNAM     ANY 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-
HETNAM   2 ANY BENZOYLAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]
HETNAM   3 ANY DIOXONAN-7-YL ESTER
FORMUL      ANY    C29 H42 N2 O9

RESIDUE   AO1     50
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   S3  1H2  2H2  
CONECT      S3     2 C2   C4  
CONECT      C4     4 S3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C8   H6   N7  
CONECT      C8     4 C6   O24  H8   C9  
CONECT      C9     3 C8   O13  N10 
CONECT      N10    3 C9   H10  C11 
CONECT      C11    4 N10  H11  C12  C14 
CONECT      C12    3 C11  C19  C15 
CONECT      O13    1 C9  
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      C15    3 C12  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C20  C19 
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  1HN7 2HN7 
CONECT      H24    1 O24 
CONECT      H8     1 C8  
CONECT      H10    1 N10 
CONECT      H11    1 C11 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H6     1 C6  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
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  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C10  H8   N9  
CONECT      N9     3 C8  1HN9 2HN9 
CONECT      C10    4 C8   O11  H10  C12 
CONECT      O11    2 C10  H11 
CONECT      C12    3 C10  O13  N14 
CONECT      O13    1 C12 
CONECT      N14    3 C12  H14  N15 
CONECT      N15    3 N14  H15  C16 
CONECT      C16    3 N15  C21  C17 
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 1H22 2H22 3H22 
CONECT      H11    1 O11 
CONECT      H10    1 C10 
CONECT      H14    1 N14 
CONECT      H15    1 N15 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H8     1 C8  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    AO2             49
HETNAM     AO2 N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-
HETNAM   2 AO2 METHYLPHENYL)HYDRAZIDE
FORMUL      AO2    C17 H27 N3 O2

RESIDUE   AO3     85
CONECT      C1     4 O14  O5   C2   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   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 N2   C8   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
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 O24  O15  C12  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  O15  C16  H15 
CONECT      C16    4 C15  O16 1H16 2H16 
CONECT      C17    3 N12  C18  O17 
CONECT      C18    4 C17 1H18 2H18 3H18 
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 C25  C22  O27  H21 
CONECT      C22    4 C21  N22  C23  H22 
CONECT      C23    4 C22  O23  C24  H23 
CONECT      C24    4 C23  O24  C25  H24 
CONECT      C25    4 C21  C24  C26  H25 
CONECT      C26    4 C25  O26 1H26 2H26 
CONECT      C27    3 N27  N22  O27 
CONECT      C28    4 N27 1H28 2H28 3H28 
CONECT      C29    4 N27 1H29 2H29 3H29 
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     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H1     1 O23 
CONECT      H24    1 C24 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H16    1 O16 
CONECT      H14    1 C14 
CONECT      H2     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H6     1 C2  
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H13    1 C13 
CONECT      H7     1 O13 
CONECT      H12    1 C12 
CONECT      H8     1 N12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H26    1 O26 
CONECT      H21    1 C21 
END
HET    AO3             85
HETSYN     AO3 (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-
HETSYN   2 AO3 TETRAHYDRO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-
HETSYN   3 AO3 CYCLOPENTOXAZOL-5-YL-2-(ACETYLAMINO)-4-O-[2-
HETSYN   4 AO3 (ACETYLAMINO)-2-DEOXY-BETA-D-ALLOPYRANOSYL]-2-DEOXY-
HETSYN   5 AO3 BETA-D-ALLOPYRANOSIDE
HETNAM     AO3 ALLOSAMIDIN
FORMUL      AO3    C25 H42 N4 O14

RESIDUE   AO5     45
CONECT      C1     4 S4   H1   C2   C3  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      S4     2 C1   C5  
CONECT      C5     4 S4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C9   H7   N8  
CONECT      N8     3 C7  1HN8 2HN8 
CONECT      C9     4 C7   O10  H9   C11 
CONECT      O10    2 C9   H10 
CONECT      C11    3 C9   O12  N13 
CONECT      O12    1 C11 
CONECT      N13    3 C11  H13  N14 
CONECT      N14    3 N13  H14  C15 
CONECT      C15    3 N14  O16  C17 
CONECT      O16    1 C15 
CONECT      C17    3 C15  C22  C18 
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      H10    1 O10 
CONECT      H9     1 C9  
CONECT      H13    1 N13 
CONECT      H14    1 N14 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H7     1 C7  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    AO5             45
HETNAM     AO5 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)
HETNAM   2 AO5 PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE
FORMUL      AO5    C15 H22 N3 O3 CL1 S1

RESIDUE   AOA     11
CONECT      C1     4 C2  1H1C 2H1C  O1  
CONECT      N1     3 O1  1H1N 2H1N 
CONECT      O1     2 C1   N1  
CONECT      C2     3 C1   O2   O3  
CONECT      O2     2 C2   H2  
CONECT      O3     1 C2  
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
xxCONECT      H2     1 O2  
END
HET    AOA             11
HETNAM     AOA (AMINOOXY)ACETIC ACID
FORMUL      AOA    C2 H5 N1 O3

RESIDUE   AOE     93
CONECT      C1     3 C2   C10 1HC  
CONECT      C2     3 C1   C3  2HC  
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3  3HO  
CONECT      C4     3 C3   C5  4HC  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8   C19 7HC  
CONECT      C8     4 C7   C9   C14 8HC  
CONECT      C9     4 C8   C10  C11 9HC  
CONECT      C10    3 C1   C5   C9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15 1HC4 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17 1HC7 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      O17    2 C17 1HO7 
CONECT      C19    4 C7   C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    3 C28  O29  N29 
CONECT      O29    1 C29 
CONECT      N29    3 C29  C30  C31 
CONECT      C30    4 N29 1H30 2H30 3H30 
CONECT      C31    4 N29  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT     1HC     1 C1  
CONECT     2HC     1 C2  
CONECT     3HO     1 O3  
CONECT     4HC     1 C4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     7HC     1 C7  
CONECT     8HC     1 C8  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     9HC     1 C9  
CONECT     1HC4    1 C14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HC7    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1HO7    1 O17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    AOE             93
HETNAM     AOE N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-
HETNAM   2 AOE METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-
HETNAM   3 AOE CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE
FORMUL      AOE    C34 H55 N1 O3

RESIDUE   AOG     49
CONECT      C1     4 O5   H1   O1   C2  
CONECT      O1     2 C1   C1' 
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   N3   C4  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      C1'    4 O1  1H1' 2H1'  C2' 
CONECT      C2'    4 C1' 1H2' 2H2'  C3' 
CONECT      C3'    4 C2' 1H3' 2H3'  C4' 
CONECT      C4'    4 C3' 1H4' 2H4'  C5' 
CONECT      C5'    4 C4' 1H5' 2H5'  C6' 
CONECT      C6'    4 C5' 1H6' 2H6'  C7' 
CONECT      C7'    4 C6' 1H7' 2H7'  C8' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    AOG             49
HETNAM     AOG 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,
HETNAM   2 AOG 5-DIOL
FORMUL      AOG    C14 H29 N1 O5

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  1HN5 2HN5 
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     1HN5    1 N5  
CONECT     2HN5    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  1HC1 2HC1 
CONECT      C10    4 C1   C19  C5   C9  
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C13  C15  C8  CH14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17 CH17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4   O3   HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C10  C4   C6   HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     CH14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     CH17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    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  1HC1 2HC1 
CONECT      C10    4 C1   C19  C5   C9  
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C13  C15  C8  CH14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17 CH17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4   O3   HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C10  C4   C6   HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     CH14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     CH17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    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   AOP     25
CONECT      O1     1 C1  
CONECT      C1     3 O1   C2   H1  
CONECT      C2     4 C1   N3  1H2  2H2  
CONECT      N3     3 C2   O4   HN3 
CONECT      O4     2 N3   C5  
CONECT      C5     4 O4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN3    1 N3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    AOP             25
HETNAM     AOP PENTYLOXYAMINO-ACETALDEHYDE
FORMUL      AOP    C7 H15 N1 O2

RESIDUE   AOR     26
CONECT      CA     4 N1   CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD  1HNE 2HNE 
CONECT      N1     3 CA   C1   HN1 
CONECT      C1     3 N1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      HN1    1 N1  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HNE    1 NE  
CONECT     2HNE    1 NE  
xxCONECT      HXT    1 OXT 
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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    AOS             24
HETNAM     AOS D-ALLOSE
FORMUL      AOS    C6 H12 O6

RESIDUE   AP      28
CONECT      N1     3 C1  1HN  2HN  
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     1HN     1 N1  
CONECT     2HN     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     NO7     2NC7   HO7 
CONECT     NC7     4NO7  NC8  NC3   H7  
CONECT     NC8     4NC7  1H8  2H8  3H8  
CONECT     NC3     3NC7  NC4  NC2  
CONECT     NC4     4NC3  NC5  1H4  2H4  
CONECT     NC5     3NC4  NC6   H5  
CONECT     NC6     3NC5  NN1   H6  
CONECT     NC2     3NC3  NN1   H2  
CONECT     NN1     3NC6  NC2  NC1* 
CONECT     NC1*    4NN1  NO4* NC2*  H1* 
CONECT     NC2*    4NC1* NC3* NO2*  H14 
CONECT     NO2*    2NC2*  H15 
CONECT     NC3*    4NC2* NC4* NO3*  H12 
CONECT     NO3*    2NC3*  H13 
CONECT     NO4*    2NC1* NC4* 
CONECT     NC4*    4NC3* NO4* NC5*  H4* 
CONECT     NC5*    4NC4* NO5* 1H5* 2H5* 
CONECT     NO5*    2NC5* NP   
CONECT     NP      4NO5* NO1  NO2   O3  
CONECT     NO1     1NP   
CONECT     NO2     2NP    HO2 
CONECT      O3     2NP   AP   
CONECT     AP      4 O3  AO1  AO2  AO5* 
CONECT     AO1     1AP   
CONECT     AO2     2AP    H1  
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* 1H1  2H1  
CONECT     AC4*    4AC5* AC3* AO4*  H3  
CONECT     AO4*    2AC4* AC1* 
CONECT     AC1*    4AO4* AC2* AN9   H4  
CONECT     AC2*    4AC1* AC3* AO2*  H2* 
CONECT     AO2*    2AC2*  H8  
CONECT     AC3*    4AC4* AC2* AO3*  H3* 
CONECT     AO3*    2AC3*  H9  
CONECT     AN9     3AC1* AC4  AC8  
CONECT     AC8     3AN9  AN7   H10 
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN1  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3  AN1   H11 
CONECT     AN1     2AC6  AC2  
CONECT     1H8     1NC8  
CONECT     2H8     1NC8  
CONECT     3H8     1NC8  
CONECT      H7     1NC7  
CONECT      HO7    1NO7  
CONECT     1H4     1NC4  
CONECT     2H4     1NC4  
CONECT      H5     1NC5  
CONECT      H6     1NC6  
CONECT      H2     1NC2  
CONECT      H1*    1NC1* 
CONECT      H4*    1NC4* 
CONECT     1H5*    1NC5* 
CONECT     2H5*    1NC5* 
CONECT      HO2    1NO2  
xxCONECT      H1     1AO2  
CONECT     1H1     1AC5* 
CONECT     2H1     1AC5* 
CONECT      H3     1AC4* 
CONECT      H4     1AC1* 
CONECT      H2*    1AC2* 
CONECT      H8     1AO2* 
CONECT      H3*    1AC3* 
CONECT      H9     1AO3* 
CONECT      H10    1AC8  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H11    1AC2  
CONECT      H12    1NC3* 
CONECT      H13    1NO3* 
CONECT      H14    1NC2* 
CONECT      H15    1NO2* 
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  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
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 1H16 2H16 3H16 
CONECT      O17    2 C12  C20 
CONECT      C18    4 O15 1H18 2H18 3H18 
CONECT      C19    4 O48 1H19 2H19 3H19 
CONECT      C20    4 O17 1H20 2H20 3H20 
CONECT      C21    4 O50 1H21 2H21 3H21 
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 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
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 1H37 2H37 
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 1H42 2H42 3H42 
CONECT      N7     3 C2   C6   C8  
CONECT      O43    2 C1   C26 
CONECT      O44    1 C1  
CONECT      O45    1 C8  
CONECT      C46    4 C9   C16 1H46 2H46 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H30    1 C30 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
xxCONECT      H40    1 O40 
CONECT      H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H46    1 C46 
CONECT     2H46    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-
HETNAM   2 AP1 TRIMETHOXY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-
HETNAM   3 AP1 PROPYL]-PHENOXY}-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  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      C3A    4 PB   PA  1H3A 2H3A 
CONECT      PA     4 C3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    AP2             44
HETNAM     AP2 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
FORMUL      AP2    C11 H17 N5 O9 P2

RESIDUE   AP3     37
CONECT      C1     3 O1   C2   OXT 
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  1H51 2H51 3H51 
CONECT      C52    4 C5  1H52 2H52 3H52 
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 1H9  2H9  3H9  
CONECT      C10    4 C21 1H10 2H10 3H10 
CONECT      HXT    1 OXT 
CONECT      H2     1 C2  
CONECT      HOM    1 O22 
CONECT      H3     1 C3  
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT      H6     1 C6  
xxCONECT      HO     1 O82 
CONECT      HN7    1 N7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    AP3             37
HETNAM     AP3 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-
HETNAM   2 AP3 THIAZOLIDINE-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  1HN2 2HN2 
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  1H7  2H7  
CONECT      N8     3 C7   C10  HN8 
CONECT      C10    3 N1   N8   C9  
CONECT      C9     3 C4   N5   C10 
CONECT      C11    4 C6   O12 1H11 2H11 
CONECT      O12    2 C11  C13 
CONECT      C13    3 N5   O12  O14 
CONECT      O14    1 C13 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN8    1 N8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    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 AO5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG   PD  
CONECT      PD     4 O3G  O1D  O2D  O3D 
CONECT      O1D    1 PD  
CONECT      O2D    2 PD  2HOD 
CONECT      O3D    2 PD   PE  
CONECT      PE     4 O3D  O1E  O2E BO5* 
CONECT      O1E    1 PE  
CONECT      O2E    2 PE  2HOE 
CONECT     AO5*    2 PA  AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AC2* AO3* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AC1* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC4  AC8  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC4  AC6  
CONECT     AC6     3AC5  AN1  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     BO5*    2 PE  BC5* 
CONECT     BC5*    4BO5* BC4* BH51 BH52 
CONECT     BC4*    4BC5* BO4* BC3* BH4* 
CONECT     BO4*    2BC4* BC1* 
CONECT     BC3*    4BC4* BC2* BO3* BH3* 
CONECT     BO3*    2BC3* BHO3 
CONECT     BC2*    4BC3* BC1* BO2* BH2* 
CONECT     BO2*    2BC2* BHO2 
CONECT     BC1*    4BO4* BC2* BN9  BH1* 
CONECT     BN9     3BC1* BC4  BC8  
CONECT     BC8     3BN9  BN7  BH8  
CONECT     BN7     2BC8  BC5  
CONECT     BC5     3BN7  BC4  BC6  
CONECT     BC6     3BC5  BN1  BN6  
CONECT     BN6     3BC6  BH61 BH62 
CONECT     BN1     2BC6  BC2  
CONECT     BC2     3BN1  BN3  BH2  
CONECT     BN3     2BC2  BC4  
CONECT     BC4     3BN9  BC5  BN3  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     2HOD    1 O2D 
xxCONECT     2HOE    1 O2E 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     BH51    1BC5* 
CONECT     BH52    1BC5* 
CONECT     BH4*    1BC4* 
CONECT     BH3*    1BC3* 
CONECT     BHO3    1BO3* 
CONECT     BH2*    1BC2* 
CONECT     BHO2    1BO2* 
CONECT     BH1*    1BC1* 
CONECT     BH8     1BC8  
CONECT     BH61    1BN6  
CONECT     BH62    1BN6  
CONECT     BH2     1BC2  
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N4   C9  
CONECT      N4     3 C4  1HN4 2HN4 
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  1H7  2H7  
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     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN8    1 N8  
CONECT      HN5    1 N5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
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 O4*  C2*  H1*  N9  
CONECT      N1     3 C2   H1   C6  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N9  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      N6     3 C6  1H6  2H6  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   N9   H8  
CONECT      N9     3 C1*  C4   C8  
CONECT      C2*    4 C1*  O2*  H2*  C3* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C2*  H3*  O3*  C4* 
CONECT      O3*    2 C3*  H3T 
CONECT      C4*    4 C3*  H4*  O4*  C5* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4* 2H5* 1H5*  O5* 
CONECT      O5*    2 C5*  P   
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O3P    2 P   3HOP 
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      H1     1 N1  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
CONECT      H3T    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    AP7             38
HETNAM     AP7 N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE
FORMUL      AP7    C10 H15 N5 O7 P1

RESIDUE   AP8    177
CONECT      O13    1 C54 
CONECT      C54    3 O13  O3   C55 
CONECT      C55    4 C54  H55  N3   C56 
CONECT      C56    4 C55 1H56 2H56  O14 
CONECT      O14    2 C56  C57 
CONECT      C57    4 O14 3H57 2H57 1H57 
CONECT      N3     3 C55  C59  C58 
CONECT      C59    4 N3  3H59 2H59 1H59 
CONECT      C58    4 N3  3H58 2H58 1H58 
CONECT      O3     2 C54  C7  
CONECT      C7     4 O3   C6   H7   C8  
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   O2   O1  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C23 
CONECT      C8     4 C7   C9   H8   C35 
CONECT      C35    4 C8  3H35 2H35 1H35 
CONECT      C9     4 C8   O4   H9   C10 
CONECT      O4     2 C9   HO4 
CONECT      C10    4 C9   H10  C36  C11 
CONECT      C36    4 C10 3H36 2H36 1H36 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12  H13  O5   C14 
CONECT      O5     2 C13  C53 
CONECT      C53    4 O5  3H53 2H53 1H53 
CONECT      C14    3 C13  C15  C37 
CONECT      C37    4 C14 3H37 2H37 1H37 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16  H17  C38  C18 
CONECT      C38    4 C17 3H38 2H38 1H38 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18  H19  O6   C20 
CONECT      O6     2 C19  C52 
CONECT      C52    4 O6  3H52 2H52 1H52 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 O2   C22  H23  C24 
CONECT      C24    4 C23  H24  C39  C25 
CONECT      C39    4 C24 3H39 2H39 1H39 
CONECT      C25    4 C24  H25  O7   C26 
CONECT      O7     2 C25  HO7 
CONECT      C26    4 C25  H26  C40  C27 
CONECT      C40    4 C26 3H40 2H40 1H40 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28  H29  O8   C30 
CONECT      O8     2 C29  C47 
CONECT      C47    3 O8   O12  C48 
CONECT      C48    4 C47  H48  N2   C49 
CONECT      C49    4 C48 3H49 2H49 1H49 
CONECT      N2     3 C48  C51  C50 
CONECT      C51    4 N2  3H51 2H51 1H51 
CONECT      C50    4 N2  3H50 2H50 1H50 
CONECT      O12    1 C47 
CONECT      C30    4 C29  H30  C41  C31 
CONECT      C41    4 C30 3H41 2H41 1H41 
CONECT      C31    4 C30  H31  O9   C32 
CONECT      O9     2 C31  C45 
CONECT      C45    3 O9   O11  C46 
CONECT      O11    1 C45 
CONECT      C46    4 C45  H46 2H46 1H46 
CONECT      C32    4 C31  H32  C33  C42 
CONECT      C42    4 C32 3H42 2H42 1H42 
CONECT      C33    3 C32  H33  C34 
CONECT      C34    3 C33  H34  N1  
CONECT      N1     3 C34  C43  C44 
CONECT      C44    4 N1  3H44 2H44 1H44 
CONECT      C43    3 N1   H43  O10 
CONECT      O10    1 C43 
CONECT      HO4    1 O4  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     3H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H36    1 C36 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     3H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H53    1 C53 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     3H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H38    1 C38 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     3H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H52    1 C52 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H62    1 C6  
CONECT      H61    1 C6  
CONECT      H7     1 C7  
CONECT      H55    1 C55 
CONECT     3H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H59    1 C59 
CONECT     3H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H58    1 C58 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     3H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H57    1 C57 
CONECT      H8     1 C8  
CONECT     3H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H35    1 C35 
CONECT      H24    1 C24 
CONECT     3H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H39    1 C39 
CONECT      H25    1 C25 
CONECT      HO7    1 O7  
CONECT      H26    1 C26 
CONECT     3H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H40    1 C40 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT      H48    1 C48 
CONECT     3H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H51    1 C51 
CONECT     3H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H50    1 C50 
CONECT     3H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H49    1 C49 
CONECT      H30    1 C30 
CONECT     3H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT      H31    1 C31 
CONECT      H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H46    1 C46 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H43    1 C43 
CONECT     3H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     3H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT     3H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H37    1 C37 
END
HET    AP8            177
HETSYN     AP8 APLYRONINE A
HETNAM     AP8 (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,
HETNAM   2 AP8 8R,9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-
HETNAM   3 AP8 11-[FORMYL(METHYL)AMINO]-2-HYDROXY-1,3,7,9-
HETNAM   4 AP8 TETRAMETHYLUNDEC-10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-
HETNAM   5 AP8 9,11,15,18-TETRAMETHYL-2-OXOOXACYCLOTETRACOSA-3,5,15,
HETNAM   6 AP8 21-TETRAEN-8-YL N,N,O-TRIMETHYLSERINATE
FORMUL      AP8    C59 H101 N3 O14

RESIDUE   AP9     54
CONECT      O1     2 C15  HO1 
CONECT      C15    4 O1   C12 1H15 2H15 
CONECT      C12    4 C15  C13  N2   H12 
CONECT      C13    4 C12  C14  C16  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C16    4 C13 1H16 2H16 3H16 
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  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      C6     3 C5   N6   N1  
CONECT      N1     2 C2   C6  
CONECT      N6     3 C6   C1A  HN6 
CONECT      C1A    3 N6   C6A  C2A 
CONECT      C2A    3 C1A  C3A  H2A 
CONECT      C3A    3 C2A  C4A  N10 
CONECT      N10    3 C3A 1H1  2H1  
CONECT      C4A    3 C3A  C5A  H4A 
CONECT      C5A    3 C4A  C6A CL1  
CONECT     CL1     1 C5A 
CONECT      C6A    3 C1A  C5A  H6A 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HO1    1 O1  
CONECT      HN2    1 N2  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN6    1 N6  
CONECT      H6A    1 C6A 
CONECT      H4A    1 C4A 
CONECT     1H1     1 N10 
CONECT     2H1     1 N10 
CONECT      H2A    1 C2A 
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 N7 O1 CL1

RESIDUE   APA     25
CONECT      C1     3 C2   O1   OXT 
CONECT      O1     1 C1  
CONECT      OXT    2 C1   HXT 
CONECT      C2     3 C1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     4 C2   C1' 1H3  2H3  
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   1HN1 2HN1 
CONECT      N2     2 C    HN2 
xxCONECT      HXT    1 OXT 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
END
HET    APA             25
HETNAM     APA AMIDO PHENYL PYRUVIC ACID
FORMUL      APA    C10 H10 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  1HN1 2HN1 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    APB             18
HETNAM     APB M-AMINOPHENYLBORONIC ACID
FORMUL      APB    C6 H8 N1 O2 B1

RESIDUE   APC     49
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  O3B  C3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  C3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      C3A    4 PB   PA  1H3A 2H3A 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
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    OXT  CA  
CONECT      O      1 C   
CONECT      CA     4 C    CB   N    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   HD1  CE1 
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 1H5C 2H5C 3H5C 
CONECT      OXT    2 C    HXT 
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT      HZ     1 CZ  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
CONECT      HD2    1 CD2 
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  1HN  2HN  
CONECT      CA     4 N    CB   NHO  HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     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 1HC2 2HC2 3HC2 
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 1H4  2H4  
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     1HC2    1 CN2 
CONECT     2HC2    1 CN2 
CONECT     3HC2    1 CN2 
CONECT      HN3    1 N3  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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-
HETNAM   2 APF ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
FORMUL      APF    C12 H12 N1 O2 F3

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   C13  C14  O17 
CONECT      O17    2 C12 HO17 
CONECT      C13    3 C12  O14  O15 
CONECT      C14    4 C12 1H14 2H14 3H14 
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
xxCONECT     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  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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  1HG2 2HG2 
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HG1    1 NG1 
CONECT     1HG2    1 NG2 
CONECT     2HG2    1 NG2 
xxCONECT      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  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
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  1HN2 2HN2 
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    API             27
HETNAM     API 2,6-DIAMINOPIMELIC ACID
FORMUL      API    C7 H14 N2 O4

RESIDUE   APK     57
CONECT      O      1 C   
CONECT      C      3 O    CA   H   
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE   P    HNZ 
CONECT      P      4 NZ   O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  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*  C4   C8  
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  1HN6 2HN6 
CONECT      H      1 C   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HNZ    1 NZ  
CONECT     HO2P    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    APK             57
HETNAM     APK 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)
HETNAM   2 APK PHOSPHORYL]ADENOSINE
FORMUL      APK    C16 H26 N7 O7 P1

RESIDUE   APL     33
CONECT      CN2    4 CN1 1HC2 2HC2 3HC2 
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 1H4  2H4  
CONECT      OY     2 C2   HY  
CONECT      OX     2 C2   HX  
CONECT      HY     1 OY  
CONECT      HX     1 OX  
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     1HC2    1 CN2 
CONECT     2HC2    1 CN2 
CONECT     3HC2    1 CN2 
CONECT      HN3    1 N3  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
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)-
HETNAM   2 APL ACETAMIDE
FORMUL      APL    C12 H14 N1 O3 F3

RESIDUE   APM     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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  1HG2 2HG2 
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HG1    1 NG1 
CONECT     1HG2    1 NG2 
CONECT     2HG2    1 NG2 
xxCONECT      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  1H8' 2H8' 
CONECT      C7'    3 C8'  N4'  O7' 
CONECT      O7'    1 C7' 
CONECT      C5'    4 N4'  C'  1H5' 2H5' 
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' 1H3' 2H3' 
CONECT      C2'    4 C3'  N1' 1H2' 2H2' 
CONECT      N1'    4 C2' 1H1' 2H1' 3H1' 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     3H1'    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      HXT    1 OXT 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    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  1HN2 2HN2 
CONECT      C3     3 C1   O4   O5  
CONECT      O4     1 C3  
CONECT      O5     2 C3   HO5 
CONECT      C6     4 C1   P7  1HC6 2HC6 
CONECT      P7     4 C6   O8   O9   O10 
CONECT      O8     2 P7   HO8 
CONECT      O9     2 P7   HO9 
CONECT      O10    1 P7  
xxCONECT      HO5    1 O5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HC1    1 C1  
CONECT     1HC6    1 C6  
CONECT     2HC6    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 C2   C6   C   
CONECT      C      3 N1   O    CM  
CONECT      O      1 C   
CONECT      CM     4 C   1HM  2HM  3HM  
CONECT      C2     4 N1   C3   C'   H2  
CONECT      C'     3 C2   O1   O2  
CONECT      O1     1 C'  
CONECT      O2     2 C'   HO2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H2     1 C2  
xxCONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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  1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      S1     2 C10  C9  
CONECT      C9     4 S1   C2  1H9  2H9  
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  1HN1 
CONECT      C7     3 N1   O1   C4  
CONECT      O1     1 C7  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   N4   C1  
CONECT      N4     3 C6  1HN4 2HN4 
CONECT      C1     3 C2   C6  1H1  
CONECT      N2     3 C8  1HN2 2HN2 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H1     1 C1  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H5     1 C5  
CONECT     1HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    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  1H6  2H6  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   N9   H8  
CONECT      N9     3 C4   C8   C1* 
CONECT      C1*    4 N9   C2*  O4* 1H*  
CONECT      C2*    4 C1*  O2*  C3* 2H*  
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C2*  O3*  C4* 3H*  
CONECT      O3*    2 C3* 3HO* 
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 C3*  O4*  C5* 4H*  
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B RO5* 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT     RO5*    2 PB  RC5* 
CONECT     RC5*    4RO5* RC4* 1H5R 2H5R 
CONECT     RO4*    2RC1* RC4* 
CONECT     RO1*    2RC1* 1HOR 
CONECT     RC1*    4RO4* RO1* RC2* 1HR* 
CONECT     RO2*    2RC2* 2HOR 
CONECT     RC2*    4RC1* RO2* RC3* 2HR* 
CONECT     RO3*    2RC3* 3HOR 
CONECT     RC3*    4RC2* RO3* RC4* 3HR* 
CONECT     RC4*    4RC5* RO4* RC3* 4HR* 
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
CONECT     1H*     1 C1* 
CONECT     2H*     1 C2* 
CONECT     2HO*    1 O2* 
CONECT     3H*     1 C3* 
CONECT     3HO*    1 O3* 
CONECT     4H*     1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     1H5R    1RC5* 
CONECT     2H5R    1RC5* 
CONECT     1HOR    1RO1* 
CONECT     1HR*    1RC1* 
CONECT     2HOR    1RO2* 
CONECT     2HR*    1RC2* 
CONECT     3HOR    1RO3* 
CONECT     3HR*    1RC3* 
CONECT     4HR*    1RC4* 
END
HET    APR             59
HETNAM     APR ADENOSINE-5-DIPHOSPHORIBOSE
FORMUL      APR    C15 H23 N5 O14 P2

RESIDUE   APS     25
CONECT      C7     4 C8   N4  2H7  1H7  
CONECT      C8     4 C7   O1   C9   H8  
CONECT      O1     2 C8   H1  
CONECT      C9     4 C8  3H9  2H9  1H9  
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  1H1C 
CONECT      N5     3 C2  2H5  1H5  
CONECT      N4     3 C7   C4   C6  
CONECT      N3     2 C3   C6  
CONECT      C6     3 N4   N3   H6  
CONECT      N1     2 C4   C1  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     2H5     1 N5  
CONECT     1H5     1 N5  
CONECT      H8     1 C8  
CONECT      H1     1 O1  
CONECT     3H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     1H1C    1 C1  
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  1H8  2H8  
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 1H2  2H2  
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     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H9     1 C14 
CONECT      H3     1 N3  
CONECT      HN4    1 N4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO6    1 O6  
xxCONECT      HO2    1 O2  
END
HET    APT             36
HETSYN     APT PTERIC ACID
HETNAM     APT 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-
HETNAM   2 APT PTERIDIN-1-IUM
FORMUL      APT    C14 H13 N6 O3 1+

RESIDUE   APU     68
CONECT     AP      4AO3* AO1  AO2  UO5* 
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AC5* AHO5 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AP   AC3* 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     UN1     3UC1* UC2  UC6  
CONECT     UC2     3UN1  UN3  UO2  
CONECT     UO2     1UC2  
CONECT     UN3     3UC2  UC4  UH3  
CONECT     UC4     3UN3  UC5  UO4  
CONECT     UO4     1UC4  
CONECT     UC5     3UC4  UC6  UH5  
CONECT     UC6     3UN1  UC5  UH6  
CONECT     UC1*    4UN1  UO4* UC2* UH1* 
CONECT     UC2*    4UC1* UC3* UO2* UH2* 
CONECT     UO2*    2UC2* *HO2 
CONECT     UC3*    4UC2* UC4* UO3* UH3* 
CONECT     UO3*    2UC3* UP   
CONECT     UC4*    4UC3* UC5* UO4* UH4* 
CONECT     UO4*    2UC1* UC4* 
CONECT     UO5*    2AP   UC5* 
CONECT     UC5*    4UC4* UO5* UH51 UH52 
CONECT     UP      4UO3* UO1P UO2P UO3P 
CONECT     UO1P    1UP   
CONECT     UO2P    2UP   UHO2 
CONECT     UO3P    2UP   UHO3 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AHO5    1AO5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AH2*    1AC2* 
CONECT     AH1*    1AC1* 
CONECT     AHO2    1AO2* 
xxCONECT     2HOA    1AO2  
CONECT     UH51    1UC5* 
CONECT     UH52    1UC5* 
CONECT     UH4*    1UC4* 
CONECT     UH3*    1UC3* 
CONECT     UH2*    1UC2* 
CONECT     *HO2    1UO2* 
CONECT     UH1*    1UC1* 
CONECT     UH3     1UN3  
CONECT     UH5     1UC5  
CONECT     UH6     1UC6  
xxCONECT     UHO2    1UO2P 
xxCONECT     UHO3    1UO3P 
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  1H3C 2H3C 
CONECT      C4     4 C3   C7  1H4C 2H4C 
CONECT      C7     4 C4   C10 1H7C 2H7C 
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  1H14 2H14 
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 1H33 2H33 
CONECT      O42    1 C31 
CONECT      O32    2 C33  HA  
CONECT      O43    2 C31  H43 
CONECT      H2     1 C2  
xxCONECT      H20    1 O20 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H32    1 C32 
CONECT      H30    1 C30 
xxCONECT      H43    1 O43 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      HA     1 O32 
END
HET    APV             43
HETSYN     APV ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N
HETNAM     APV 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-
HETNAM   2 APV 7-OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC
HETNAM   3 APV ACID
FORMUL      APV    C13 H19 N3 O7 S1

RESIDUE   APW     42
CONECT     MG      2 O2A  O2B 
CONECT      O2A    2MG    PA  
CONECT      PA     4 O2A  O5*  O1A  O3A 
CONECT      O1A    1 PA  
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O2B  O1B  N3B 
CONECT      O1B    1 PB  
CONECT      O2B    2MG    PB  
CONECT      N3B    3 PB  1H3B 2H3B 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  O2*  H1   C1* 
CONECT      O2*    2 C2*  H2* 
CONECT      C1*    4 C2*  H1*  O4*  N9  
CONECT      O4*    2 C4*  C1* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   N3   C5  
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  1HN6 2HN6 
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H3B    1 N3B 
CONECT     2H3B    1 N3B 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT      H3     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    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}
HETNAM   2 APW (HYDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM
FORMUL      APW    C10 H14 N6 O9 MG1 P2

RESIDUE   APX     67
CONECT      PM     4 O6M  O7M  O3N  O5M 
CONECT      O6M    1 PM  
CONECT      O7M    2 PM  7HOM 
CONECT      O3N    2 PM   PA  
CONECT      O5M    2 PM   C5M 
CONECT      C5M    4 O5M  C4M 2H5M 1H5M 
CONECT      C4M    4 C5M  O4M  C3M  H4M 
CONECT      O4M    2 C4M  C1M 
CONECT      C3M    4 C4M  O3M  C2M  H3M 
CONECT      O3M    2 C3M 1H3O 
CONECT      C2M    4 C3M  O2M  C1M  H2M 
CONECT      O2M    2 C2M 1H2O 
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  7HOB 
CONECT      O5B    2 PA   C5B 
CONECT      C5B    4 O5B  C4B 2H5B 1H5B 
CONECT      C4B    4 C5B  O4B  C3B  H4B 
CONECT      O4B    2 C4B  C1B 
CONECT      C3B    4 C4B  O3B  C2B  H3B 
CONECT      O3B    2 C3B 2H3O 
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    3 C4A  C2A  H3A 
CONECT      C2A    3 N3A  N1A  H2A 
CONECT      N1A    3 C2A  C6A  H1A 
CONECT      C6A    3 N1A  C5A  N6A 
CONECT      C5A    3 C4A  C6A  N7A 
CONECT      N7A    3 C5A  C8A  H7A 
CONECT      C8A    3 N9A  N7A  H8A 
CONECT      N6A    3 C6A 2H6A 1H6A 
CONECT      P2     4 O2B  OP1  OP2  OP3 
CONECT      OP1    1 P2  
CONECT      OP2    2 P2  2HOP 
CONECT      OP3    2 P2  3HOP 
xxCONECT     7HOM    1 O7M 
xxCONECT     7HOB    1 O7B 
CONECT     2H5M    1 C5M 
CONECT     1H5M    1 C5M 
CONECT      H4M    1 C4M 
CONECT      H3M    1 C3M 
CONECT     1H3O    1 O3M 
CONECT      H2M    1 C2M 
CONECT     1H2O    1 O2M 
CONECT      H1M    1 C1M 
CONECT      H1N    1 O1N 
CONECT     2H5B    1 C5B 
CONECT     1H5B    1 C5B 
CONECT      H4B    1 C4B 
CONECT      H3B    1 C3B 
CONECT     2H3O    1 O3B 
CONECT      H2B    1 C2B 
CONECT      H1B    1 C1B 
CONECT      H3A    1 N3A 
CONECT      H2A    1 C2A 
CONECT      H1A    1 N1A 
CONECT      H7A    1 N7A 
CONECT      H8A    1 C8A 
CONECT     2H6A    1 N6A 
CONECT     1H6A    1 N6A 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
END
HET    APX             67
HETNAM     APX 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE
FORMUL      APX    C15 H27 N5 O17 P3 1+

RESIDUE   APY     16
CONECT      N      3 CM  1HN  2HN  
CONECT      CM     4 N    C2  1HM  2HM  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     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  1H13 2H13 
CONECT      H7     1 N7  
CONECT      H10    1 N10 
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H12    1 C12 
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
END
HET    APZ             20
HETNAM     APZ 4-AMINOPHTHALHYDRAZIDE
FORMUL      APZ    C8 H7 N3 O2

RESIDUE   AQ4     52
CONECT      C1     2 H1   C2  
CONECT      C2     2 C1   C3  
CONECT      C3     3 C2   C4   C22 
CONECT      C4     3 C3   H2   C5  
CONECT      C5     3 C4   N1   C20 
CONECT      N1     3 C5   H3   C6  
CONECT      C6     3 N1   C7   N3  
CONECT      C7     3 C6   C8   C18 
CONECT      C8     3 C7   H4   C9  
CONECT      C9     3 C8   O1   C13 
CONECT      O1     2 C9   C10 
CONECT      C10    4 O1   H5   H6   C11 
CONECT      C11    4 C10  H7   H8   O2  
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   H12  H13  C15 
CONECT      C15    4 C14  H14  H15  O4  
CONECT      O4     2 C15  C16 
CONECT      C16    4 O4   H16  H17  H18 
CONECT      C17    3 C13  H19  C18 
CONECT      C18    3 C7   C17  N2  
CONECT      N2     2 C18  C19 
CONECT      C19    3 N2   H20  N3  
CONECT      N3     2 C6   C19 
CONECT      C20    3 C5   H21  C21 
CONECT      C21    3 C20  H22  C22 
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-
HETNAM   2 AQ4 ETHYNYLPHENYL)AMINE
FORMUL      AQ4    C22 H23 N3 O4

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  1H7  2H7  
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      H12    1 C12 
CONECT      H8     1 N8  
CONECT     1H7     1 N7  
CONECT     2H7     1 N7  
END
HET    AQO             19
HETNAM     AQO 2-AMINOQUINAZOLIN-4(3H)-ONE
FORMUL      AQO    C8 H7 N3 O1

RESIDUE   AQP     52
CONECT      N6     3 C6  1HN6 2HN6 
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* 1H5* 2H5* 
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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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   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   C7   O6  
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  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    3 C1   C5   C19 
CONECT      S1     4 C3   N1   O1S  O2S 
CONECT      O1S    1 S1  
CONECT      O2S    1 S1  
CONECT      N1     3 S1   C1A  C1B 
CONECT      C1A    4 N1   C2A 1HA1 2HA1 
CONECT      C2A    4 C1A  C3A 1HA2 2HA2 
CONECT      C3A    4 C2A  N3A 1HA3 2HA3 
CONECT      N3A    4 C3A 1HNA 2HNA 3HNA 
CONECT      C1B    4 N1   C2B 1HB1 2HB1 
CONECT      C2B    4 C1B  C3B 1HB2 2HB2 
CONECT      C3B    4 C2B  N3B 1HB3 2HB3 
CONECT      N3B    4 C3B 1HNB 2HNB 3HNB 
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     1HA1    1 C1A 
CONECT     2HA1    1 C1A 
CONECT     1HA2    1 C2A 
CONECT     2HA2    1 C2A 
CONECT     1HA3    1 C3A 
CONECT     2HA3    1 C3A 
CONECT     1HNA    1 N3A 
CONECT     2HNA    1 N3A 
CONECT     3HNA    1 N3A 
CONECT     1HB1    1 C1B 
CONECT     2HB1    1 C1B 
CONECT     1HB2    1 C2B 
CONECT     2HB2    1 C2B 
CONECT     1HB3    1 C3B 
CONECT     2HB3    1 C3B 
CONECT     1HNB    1 N3B 
CONECT     2HNB    1 N3B 
CONECT     3HNB    1 N3B 
END
HET    AQS             53
HETNAM     AQS N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE
FORMUL      AQS    C20 H25 N3 O4 S1 2+

RESIDUE   AQZ     80
CONECT      C1     4 O2  1H1  2H1  3H1  
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 1H24 2H24 
CONECT      C25    4 C24  O26 1H25 2H25 
CONECT      O26    2 C25  C27 
CONECT      C27    4 O26  C28 1H27 2H27 
CONECT      C28    4 N23  C27 1H28 2H28 
CONECT      C29    3 C13  C30  H29 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C11  C30  C32 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C33    3 C5   C9   C34 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C3   C34  O36 
CONECT      O36    2 C35  C37 
CONECT      C37    4 O36  C38 1H37 2H37 
CONECT      C38    4 C37  N39 1H38 2H38 
CONECT      N39    3 C38  C40  C43 
CONECT      C40    4 N39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 N39  C42 1H43 2H43 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H34    1 C34 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    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-
HETNAM   3 AQZ YLISONICOTINAMIDE
FORMUL      AQZ    C32 H37 N7 O4

RESIDUE   AR       1
CONECT     AR      0
END
HET    AR               1
HETNAM     AR  ARGON
FORMUL      AR     AR1

RESIDUE   AR1     63
CONECT      CA     3 HA   OA   N1  
CONECT      OA     1 CA  
CONECT      N1     3 CA   HN1  C11 
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 1HN1 2HN1 3HN1 
CONECT      C51    3 C11  N41  H51 
CONECT      C1     3 C31  O1   N2  
CONECT      O1     1 C1  
CONECT      N2     3 C1   HN2  C12 
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 1HN2 2HN2 3HN2 
CONECT      C52    3 C12  N42  H52 
CONECT      C2     3 C32  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   HN3  C13 
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 1HN3 2HN3 3HN3 
CONECT      C53    3 C13  N43  H53 
CONECT      C3     3 C33  O3   NT  
CONECT      O3     1 C3  
CONECT      NT     3 C3   HT   C1T 
CONECT      C1T    4 NT  1H1T 2H1T  C2T 
CONECT      C2T    4 C1T 1H2T 2H2T  N3T 
CONECT      N3T    4 C2T  CNT  CMT  HNT 
CONECT      CNT    4 N3T 1HNT 2HNT 3HNT 
CONECT      CMT    4 N3T 1HMT 2HMT 3HMT 
CONECT      HA     1 CA  
CONECT      HN1    1 N1  
CONECT     1HN1    1 CN1 
CONECT     2HN1    1 CN1 
CONECT     3HN1    1 CN1 
CONECT      H51    1 C51 
CONECT      HN2    1 N2  
CONECT     1HN2    1 CN2 
CONECT     2HN2    1 CN2 
CONECT     3HN2    1 CN2 
CONECT      H52    1 C52 
CONECT      HN3    1 N3  
CONECT     1HN3    1 CN3 
CONECT     2HN3    1 CN3 
CONECT     3HN3    1 CN3 
CONECT      H53    1 C53 
CONECT      HT     1 NT  
CONECT     1H1T    1 C1T 
CONECT     2H1T    1 C1T 
CONECT     1H2T    1 C2T 
CONECT     2H2T    1 C2T 
CONECT      HNT    1 N3T 
CONECT     1HNT    1 CNT 
CONECT     2HNT    1 CNT 
CONECT     3HNT    1 CNT 
CONECT     1HMT    1 CMT 
CONECT     2HMT    1 CMT 
CONECT     3HMT    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-
HETNAM   2 AR1 CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-
HETNAM   3 AR1 AMINO)-1-METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)
HETNAM   4 AR1 -DIMETHYL-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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ  1HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
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  1HO2 
CONECT      O      1 C   
CONECT      C      3 CA   C5   O   
CONECT     1HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT      HE     1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      H66    1 C66 
CONECT      H65    1 C65 
CONECT      H63    1 C63 
CONECT     1HO2    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 H5'  C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N1   C2' 
CONECT      N1     3 C1'  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   H5   C4  
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  1HN4 2HN4 
CONECT      C2'    4 C1'  H2'  O1   C3' 
CONECT      O1     2 C2'  HO1 
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H1  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    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     38
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG   HD   OE1  OE2 
CONECT      OE1    2 CD   HE1 
CONECT      OE2    2 CD   C1* 
CONECT      C      3 CA   O    O1  
CONECT      O      2 C    HO  
CONECT      O5*    2 C5*  H5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 OE2  O4*  H1*  C2* 
CONECT      C2*    4 C1*  C3*  F2*  O2* 
CONECT      F2*    1 C2* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3* 1H3* 
CONECT      O1     1 C   
CONECT      O2*    2 C2* HO2* 
xxCONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HD     1 CD  
CONECT      HE1    1 OE1 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H5*    1 O5* 
CONECT      H3*    1 C3* 
CONECT     1H3*    1 O3* 
CONECT     HO2*    1 O2* 
END
HET    AR4             38
HETSYN     AR4 MODIFIED RIBOSYLATED GLUTAMYL ESTER
HETNAM     AR4 2-AMINO-5-(3-FLUORO-3,4-DIHYDROXY-5-HYDROXYMETHYL-
HETNAM   2 AR4 TETRAHYDRO-FURAN-2-YLOXY)-5-HYDROXY-PENTANOIC ACID
FORMUL      AR4    C10 H18 N1 O8 F1

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  1H5  2H5  
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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    ARA             20
HETNAM     ARA ALPHA-L-ARABINOSE
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  1H5  2H5  
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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    ARB             20
HETNAM     ARB BETA-L-ARABINOSE
FORMUL      ARB    C5 H10 O5

RESIDUE   ARC     63
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C5   H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    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  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N1  1H6  2H6  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  O5   C14  H13 
CONECT      O5     2 C9   C13 
CONECT      O6     2 C9   HO6 
CONECT      C42    4 C10 1H42 2H42 3H42 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C49  C16  H15 
CONECT      C49    3 C15  C54  S1  
CONECT      C16    3 C15  C43  C17 
CONECT      C43    4 C16 1H43 2H43 3H43 
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 1H44 2H44 3H44 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C45  C25  H24 
CONECT      C45    4 C24 1H45 2H45 3H45 
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  1H50 2H50 3H50 
CONECT      C27    4 C26  O10  C28  H27 
CONECT      O10    2 C27  HO1 
CONECT      C28    3 C27  C46  C29 
CONECT      C46    4 C28 1H46 2H46 3H46 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    4 C29  C47  C31  H30 
CONECT      C47    4 C30 1H47 2H47 3H47 
CONECT      C31    3 C30  O11  C32 
CONECT      O11    1 C31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 O1   C32  C34  H33 
CONECT      C34    4 C33  C48  C35  H34 
CONECT      C48    4 C34 1H48 2H48 3H48 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37  C41  H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  O12  C39  H38 
CONECT      O12    2 C38  C51 
CONECT      C51    4 O12 1H51 2H51 3H51 
CONECT      C39    4 C38  O13  C40  H39 
CONECT      O13    2 C39  HO' 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C36  C40 1H41 2H41 
CONECT      C52    3 C53  C55  S1  
CONECT      C53    3 C52  C54  H53 
CONECT      C54    3 C49  C53  H54 
CONECT      C55    4 C52 1H55 2H55 3H55 
CONECT      S1     2 C49  C52 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H53    1 C53 
CONECT      H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     3H55    1 C55 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    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     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H26    1 C26 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT      H27    1 C27 
CONECT      HO1    1 O10 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT      H39    1 C39 
CONECT      HO'    1 O13 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
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 O4B  O5A  C2A  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  O5A  C6A  H5A 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
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 O4H  O5B  C2B  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  C6B  H5B 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
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 O5C  O4G  C2C  H1C 
CONECT      C2C    4 C1C  O2C  C3C  H2C 
CONECT      C3C    4 C2C  O3C  C4C  H3C 
CONECT      C4C    4 C3C  C5C  N4C  H4C 
CONECT      C5C    4 C4C  C6C  O5C  H5C 
CONECT      C6C    4 C5C 1H6C 2H6C 3H6C 
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  C6H  C2H  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 1H7H 2H7H 
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  O4G  C5G  H4G 
CONECT      C5G    4 C4G  O5G  C6G  H5G 
CONECT      C6G    4 C5G  O6G 1H6G 2H6G 
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     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     3H6C    1 C6C 
CONECT      H5C    1 C5C 
CONECT      H1C    1 C1C 
CONECT      H4G    1 C4G 
CONECT      H3G    1 C3G 
CONECT      H1     1 O3G 
CONECT      H2G    1 C2G 
CONECT      H2     1 O2G 
CONECT      H1G    1 C1G 
CONECT      H3     1 O1G 
CONECT      H5G    1 C5G 
CONECT     1H6G    1 C6G 
CONECT     2H6G    1 C6G 
CONECT      H6G    1 O6G 
CONECT      H2C    1 C2C 
CONECT      H4     1 O2C 
CONECT      H3C    1 C3C 
CONECT      H5     1 O3C 
CONECT      H4C    1 C4C 
CONECT      H6     1 N4C 
CONECT      H1H    1 C1H 
CONECT      H6H    1 C6H 
CONECT     1H7H    1 C7H 
CONECT     2H7H    1 C7H 
CONECT      H7H    1 O7H 
CONECT      H4H    1 C4H 
CONECT      H1B    1 C1B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H6B    1 O6B 
CONECT      H4B    1 C4B 
CONECT      H1A    1 C1A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H6A    1 O6A 
CONECT      H4A    1 C4A 
CONECT      H7     1 O4A 
CONECT      H3A    1 C3A 
CONECT      H8     1 O3A 
CONECT      H2A    1 C2A 
CONECT      H9     1 O2A 
CONECT      H3B    1 C3B 
CONECT      H10    1 O3B 
CONECT      H2B    1 C2B 
CONECT      H11    1 O2B 
CONECT      H3H    1 C3H 
CONECT      H12    1 O3H 
CONECT      H2H    1 C2H 
CONECT      H13    1 O2H 
END
HET    ARE            108
HETSYN     ARE 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-
HETSYN   2 ARE HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-
HETSYN   3 ARE (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL)
HETSYN   4 ARE HEXOPYRANOSE
HETNAM     ARE ACARBOSE DERIVED PENTASACCHARIDE
FORMUL      ARE    C31 H53 N1 O23

RESIDUE   ARF      6
CONECT      N      3 C   1HN  2HN  
CONECT      C      3 N    O    H   
CONECT      O      1 C   
CONECT     1HN     1 N   
CONECT     2HN     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    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
xxCONECT      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  1HC  
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 1H13 2H13 
CONECT      C14    4 N12  C13  C17 1HC4 
CONECT      C17    4 C14 1H17 2H17 3H17 
CONECT      C25    4 N7  1H25 2H25 3H25 
CONECT      C32    3 C8   C38  C42 
CONECT      C33    4 C9   O34 1H33 2H33 
CONECT      O34    2 C33 3HO4 
CONECT      C38    3 C32  C39 3HC8 
CONECT      C39    3 C38  C40 3HC9 
CONECT      C40    3 C39  C41 4HC0 
CONECT      C41    3 C40  C42 4HC1 
CONECT      C42    3 C32  C41 4HC2 
CONECT     1HC     1 C1  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HC4    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     3HC8    1 C38 
CONECT     4HC2    1 C42 
CONECT     3HO4    1 O34 
CONECT     3HC9    1 C39 
CONECT     4HC0    1 C40 
CONECT     4HC1    1 C41 
END
HET    ARH             42
HETSYN     ARH ARH019
HETNAM     ARH 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-
HETNAM   2 ARH 2-PHENYL-1H-INDOLE-4,7-DIONE
FORMUL      ARH    C19 H18 N2 O3

RESIDUE   ARI     26
CONECT      OGL    2 C1   HOG 
CONECT      C1     4 OGL  H1   C2   O1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   CO4 
CONECT      CME    4 CO4 1H4  2H4  3H4  
CONECT      CO4    3 O4   CME  OC4 
CONECT      OC4    1 CO4 
CONECT      C5     4 C4   O1   C6   H5  
CONECT      O1     2 C1   C5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      HOG    1 OGL 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H4     1 CME 
CONECT     2H4     1 CME 
CONECT     3H4     1 CME 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    ARI             26
HETNAM     ARI [O4]-ACETOXY-2,3-DIDEOXYFUCOSE
FORMUL      ARI    C8 H14 O4

RESIDUE   ARL     57
CONECT      C16    4 C9  1H16 2H16 3H16 
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 1H7  2H7  3H7  
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 1H11 2H11 3H11 
CONECT      C15    4 C10 1H15 2H15 3H15 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C23    4 C5   C24  C28  C32 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C28    4 C23 1H28 2H28 3H28 
CONECT      C32    4 C23 1H32 2H32 3H32 
CONECT      C14    3 C9   C12  H14 
CONECT      C12    3 C14  O2   O3  
CONECT      O2     2 C12  HO2 
CONECT      O3     1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H13    1 C13 
CONECT      H8     1 C8  
CONECT      H44    1 C44 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H14    1 C14 
xxCONECT      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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
CONECT      C      3 CA   CM   O   
CONECT      O      1 C   
CONECT      CM     4 C   1HM  2HM  3HM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT      HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    ARM             28
HETNAM     ARM DEOXY-METHYL-ARGININE
FORMUL      ARM    C7 H16 N4 O1

RESIDUE   ARN     16
CONECT      N      2 C1  1HN  
CONECT      C1     3 N    C2  1H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   CA  1H3  2H3  
CONECT      CA     4 C3   C   1HCA 2HCA 
CONECT      C      3 CA   O   1HC  
CONECT      O      1 C   
CONECT     1HN     1 N   
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
CONECT     1HC     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    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG   OH  
CONECT      OH     2 CG   HOH 
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
xxCONECT      HXT    1 OXT 
CONECT      HOH    1 OH  
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  2H7  1H7  
CONECT      C8     4 C7   O1   C9   H8  
CONECT      O1     2 C8   H1  
CONECT      C9     4 C8  3H9  2H9  1H9  
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  1H1C 
CONECT      N5     3 C2  2H5  1H5  
CONECT      N4     3 C7   C4   C6  
CONECT      N3     2 C3   C6  
CONECT      C6     3 N4   N3   H6  
CONECT      N1     2 C4   C1  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     2H5     1 N5  
CONECT     1H5     1 N5  
CONECT      H8     1 C8  
CONECT      H1     1 O1  
CONECT     3H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     1H1C    1 C1  
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 C4   C2   C3   O4  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      C4     4 C1  1H4  2H4  3H4  
CONECT      O4     2 C1   C30 
CONECT      C30    3 O4   N1   O3  
CONECT      O3     1 C30 
CONECT      N1     3 C30  C5   HN1 
CONECT      C5     4 N1   C6   C13  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
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   C14  O1   H13 
CONECT      O1     2 C13  HO1 
CONECT      C14    4 C13  N2  1H14 2H14 
CONECT      N2     4 C14  C15  N3   C22 
CONECT      C22    4 N2  1H22 2H22 3H22 
CONECT      C15    4 N2   C16 1H15 2H15 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H15    1 C15 
CONECT     2H15    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-
HETNAM   2 ARQ ETHYL-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   C7   C10 
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 1H12 2H12 
CONECT      C13    4 C12  N2  1H13 2H13 
CONECT      N2     3 C13  C14  HN2 
CONECT      C14    4 N2   C15 1H14 2H14 
CONECT      C15    3 C14  C16  C20 
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      HN3    1 N3  
CONECT      HN1    1 N1  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HN2    1 N2  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
END
HET    ARR             45
HETSYN     ARR N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-
HETSYN   2 ARR THIOPHECARBOXAMIDINE
HETNAM     ARR N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-
HETNAM   2 ARR 2-CARBOXIMIDAMIDE
FORMUL      ARR    C20 H20 N3 CL1 S1

RESIDUE   ARS      1
CONECT     AS      0
END
HET    ARS              1
HETNAM     ARS ARSENIC
FORMUL      ARS    AS1

RESIDUE   ART      5
CONECT     AS      4 O1   O2   O3   O4  
CONECT      O1     1AS   
CONECT      O2     1AS   
CONECT      O3     1AS   
CONECT      O4     1AS   
END
HET    ART              5
HETNAM     ART ARSENATE
FORMUL      ART    O4 AS1 3-

RESIDUE   ARV     34
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ  2HH1 
CONECT      NH2    4 CZ  1HH2 2HH2  C1  
CONECT      OXT    2 C    HXT 
CONECT      C1     4 NH2  C2  1HC1 2HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2  1HC3 2HC3 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
xxCONECT      HXT    1 OXT 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
END
HET    ARV             34
HETNAM     ARV 5-N-ALLYL-ARGININE
FORMUL      ARV    C9 H19 N4 O2

RESIDUE   ARW     23
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   O2   C3   HA  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   O5  1H5C 2H5C 
CONECT      O1     2 C1   CM  
CONECT      O2     2 C2   H2  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   HC  
CONECT      O5     2 C1   C5  
CONECT      CM     4 O1  1HMC 2HMC 3HMC 
CONECT      H2     1 O2  
CONECT      HA     1 C2  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1HMC    1 CM  
CONECT     2HMC    1 CM  
CONECT     3HMC    1 CM  
CONECT      HB     1 O3  
CONECT      H4     1 C4  
CONECT      HC     1 O4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
END
HET    ARW             23
HETNAM     ARW METHYL BETA-D-ARABINOPYRANOSIDE
FORMUL      ARW    C6 H12 O5

RESIDUE   ARY    119
CONECT      C50    4 C48 1H50 2H50  C51 
CONECT      C51    4 C50 1H51 2H51  C52 
CONECT      C52    4 C51 1H52 2H52  C53 
CONECT      C53    4 C52 1H53 2H53  C54 
CONECT      C54    4 C53 1H54 2H54  C55 
CONECT      C55    4 C54 1H55 2H55  C56 
CONECT      C56    4 C55 1H56 2H56  C57 
CONECT      C57    4 C56  H57  C58  C59 
CONECT      C58    4 C57 1H58 2H58 3H58 
CONECT      C59    4 C57 1H59 2H59 3H59 
CONECT      C48    4 C50  C46 1H48 2H48 
CONECT      C46    3 C48  N1   O47 
CONECT      O47    1 C46 
CONECT      N1     3 C46  C2   C49 
CONECT      C49    4 N1  1H49 2H49 3H49 
CONECT      C2     4 N1   C5   H2   C3  
CONECT      C3     4 C2  1H3  2H3   O4  
CONECT      O4     2 C3   HO4 
CONECT      C5     3 C2   N7   O6  
CONECT      O6     1 C5  
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     4 N7   C10  H8   C9  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    3 C8   N12  O11 
CONECT      O11    1 C10 
CONECT      N12    3 C10  C13  H12 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C14    3 C13  N16  O15 
CONECT      O15    1 C14 
CONECT      N16    3 C14  C18  C17 
CONECT      C17    4 N16 1H17 2H17 3H17 
CONECT      C18    4 N16  C26  H18  C19 
CONECT      C26    3 C18  N28  O27 
CONECT      O27    1 C26 
CONECT      N28    3 C26  C29  H28 
CONECT      C29    4 N28  C31  H29  C30 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    3 C29  N33  O32 
CONECT      O32    1 C31 
CONECT      N33    3 C31  C34  H33 
CONECT      C34    4 N33  C43  H34  C35 
CONECT      C43    3 C34  O45  O44 
CONECT      O45    2 C43  H45 
CONECT      O44    1 C43 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    3 C35  C38  C37 
CONECT      C38    3 C36  C40  H38 
CONECT      C37    3 C36  H37  C39 
CONECT      C39    3 C37  H39  C41 
CONECT      C41    3 C39  C40  O42 
CONECT      O42    2 C41  H42 
CONECT      C40    3 C38  C41  C22 
CONECT      C22    3 C40  C20  C24 
CONECT      C20    3 C22  C19  H20 
CONECT      C19    3 C18  C20  C21 
CONECT      C21    3 C19  C23  H21 
CONECT      C23    3 C21  C24  H23 
CONECT      C24    3 C22  C23  O25 
CONECT      O25    2 C24  H25 
xxCONECT      H45    1 O45 
CONECT      H34    1 C34 
CONECT      H33    1 N33 
CONECT      H29    1 C29 
CONECT      H28    1 N28 
CONECT      H18    1 C18 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H12    1 N12 
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT      H2     1 C2  
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT      H57    1 C57 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     3H58    1 C58 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     3H59    1 C59 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO4    1 O4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H20    1 C20 
CONECT      H25    1 O25 
CONECT      H23    1 C23 
CONECT      H21    1 C21 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H39    1 C39 
CONECT      H42    1 O42 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    ARY            119
HETSYN     ARY N-METHYL-N-(10-METHYLUNDECANOYL)-D-SERYL-L-ALANYL-N~1~
HETSYN   2 ARY -[(7S,10S,13S)-13-CARBOXY-3,18-DIHYDROXY-10-METHYL-8,
HETSYN   3 ARY 11-DIOXO-9,12-DIAZATRICYCLO[13.3.1.1~2,6~]ICOSA-1(19),
HETSYN   4 ARY 2(20),3,5,15,17-HEXAEN-7-YL]-N~1~-METHYLGLYCINAMIDE
HETNAM     ARY ARYLOMYCIN A2
FORMUL      ARY    C42 H60 N6 O11

RESIDUE   AS      36
CONECT      P      4 O1P  S2P  O3P  O5* 
CONECT      O1P    2 P   1HOP 
CONECT      S2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     1HOP    1 O1P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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  1H1  2H1  3H1  
CONECT      C3     4 O2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   O32  C21 
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      O2     2 C1   C3  
CONECT      C7     4 C6   C21  C8   H7  
CONECT      C8     4 C7   C9   C18  H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C11  C16  C18 
CONECT      C18    3 C8   C17  C19 
CONECT      C19    4 C18  C20  C23  H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C4   C7   C20  C22 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    3 C19  C24  C31 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C30  C27 
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 1H33 2H33 3H33 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    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     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
END
HET    AS0             68
HETNAM     AS0 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-
HETNAM   2 AS0 OXOESTRA-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  1HN4 2HN4 
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2   N2  1H1  2H1  
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  1HB  2HB  
CONECT      CD     3 CB   OD1  OD2 
CONECT      OD1    1 CD  
CONECT      OD2    2 CD   HO2 
CONECT      HO     1 O52 
CONECT      H4     1 C4  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN1    1 N1  
CONECT      HA     1 CA  
xxCONECT      HO1    1 OG1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      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    CA   OXT 
CONECT      OXT    1 C   
CONECT      CA     4 C    CB   HA   N   
CONECT      N      4 CA  1HN  2HN  3HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   HG   OD2 
CONECT      OD2    1 CG  
CONECT      HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
END
HET    AS2             15
HETSYN     AS2 ASPARTATE SEMIALDEHYDE
HETNAM     AS2 2-AMMONIO-4-OXOBUTANOATE
FORMUL      AS2    C4 H7 N1 O3

RESIDUE   AS4     54
CONECT      C1     4 C2   C20  C    H1  
CONECT      C5     4 C    C4  1H5  2H5  
CONECT      C6     3 C    H6   O1  
CONECT      C7     4 C15  C12  C8   C3  
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  O2  
CONECT      C15    4 C7  1H15 2H15 3H15 
CONECT      C16    4 C20  C17 1H16 2H16 
CONECT      C17    4 C16  C18  C    H17 
CONECT      C18    3 C17  O3   C19 
CONECT      C19    4 C18  O4  1H19 2H19 
CONECT      C20    4 C1   C16 1H20 2H20 
CONECT      C      4 C1   C5   C6   C17 
CONECT      C2     4 C1   C14  C3   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 1H11 2H11 
CONECT      C12    4 C7   C11 1H12 2H12 
CONECT      C13    4 C8   C14 1H13 2H13 
CONECT      C14    4 C2   C13 1H14 2H14 
CONECT      O3     1 C18 
CONECT      O4     2 C19  HO4 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H9     1 C9  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      HO     1 O   
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   ASA     15
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    HXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    1 CG  
CONECT      OD2    2 CG   HD2 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HD2    1 OD2 
CONECT      HXT    1 C   
END
HET    ASA             15
HETNAM     ASA ASPARTIC ALDEHYDE
FORMUL      ASA    C4 H7 N1 O3

RESIDUE   ASB     22
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HCA 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    2 CG   C2  
CONECT      OD2    1 CG  
CONECT      C2     4 OD1  C1  1HC2 2HC2 
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HCA    1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
xxCONECT      HO1    1 O1  
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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    ASC             20
HETNAM     ASC ASCORBIC ACID
FORMUL      ASC    C6 H8 O6

RESIDUE   ASD     47
CONECT      C1     4 C10  C2  1H1  2H1  
CONECT      C10    4 C1   C19  C5   C9  
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C13  C15  C8   H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C13  C16  O2  
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   O1  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C10  C4   C6  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C14  C7   C9   H8  
CONECT      C9     4 C10  C11  C8   H9  
CONECT      O1     1 C3  
CONECT      O2     1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
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 1H11 2H11 
CONECT      C12    4 C11  N13 1H12 2H12 
CONECT      N13    3 C12  C14  HN3 
CONECT      C14    3 N13  C15  O16 
CONECT      C15    4 C14 1H15 2H15 3H15 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HN3    1 N13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    ASE             30
HETNAM     ASE N-ACETYL SEROTONIN
FORMUL      ASE    C12 H14 N2 O2

RESIDUE   ASG     34
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   N    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   H6A  H6B 
CONECT      C7     3 C8   N    O7  
CONECT      C8     4 C7   H8A  H8B  H8C 
CONECT      O1     2 C1   HO1 
CONECT      N      3 C2   C7   HN  
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      H6A    1 C6  
CONECT      H6B    1 C6  
CONECT      HN     1 N   
CONECT      H8A    1 C8  
CONECT      H8B    1 C8  
CONECT      H8C    1 C8  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
CONECT      HOA    1 OSA 
END
HET    ASG             34
HETNAM     ASG 2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE
FORMUL      ASG    C8 H15 N1 O9 S1

RESIDUE   ASI     15
CONECT      N      3 CA   H    HN2 
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   1H2  2H2  
CONECT      C      3 C2   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HXT    1 OXT 
END
HET    ASI             15
HETNAM     ASI L-ISO-ASPARTATE
FORMUL      ASI    C4 H6 N1 O4 1-

RESIDUE   ASK     18
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    1 CG  
CONECT      OD2    2 CG   HOD 
CONECT      C      3 CA   O    CM  
CONECT      O      1 C   
CONECT      CM     4 C   1HM  2HM  3HM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HOD    1 OD2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     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   H    HN2 
CONECT      CA     4 N    C    CB   HCA 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    2 CG   C2  
CONECT      OD2    1 CG  
CONECT      C3     4 C2  1HC3 2HC3 3HC3 
CONECT      C2     4 OD1  C3   C1   HC2 
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HCA    1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HC2    1 C2  
xxCONECT      HO1    1 O1  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     3HC3    1 C3  
END
HET    ASL             25
HETNAM     ASL ASPARTIC ACID-4-CARBOXYETHYL ESTER
FORMUL      ASL    C7 H11 N1 O6

RESIDUE   ASM     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HE1    1 CE1 
CONECT      HH1    1 CH1 
CONECT      HE2    1 CE2 
CONECT      HH2    1 CH2 
xxCONECT      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    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  ND2 
CONECT      OD1    1 CG  
CONECT      ND2    3 CG  1HD2 2HD2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD2    1 ND2 
CONECT     2HD2    1 ND2 
xxCONECT      HXT    1 OXT 
END
HET    ASN             17
HETNAM     ASN ASPARAGINE
FORMUL      ASN    C4 H8 N2 O3

RESIDUE   ASO     23
CONECT      C1     4 C2   O5  1H1  2H1  
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  1H6  2H6  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    ASO             23
HETNAM     ASO 1,5-ANHYDROSORBITOL
FORMUL      ASO    C6 H12 O5

RESIDUE   ASP     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  1HB  2HB  
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      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HD2    1 OD2 
xxCONECT      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    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    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     1AS   
CONECT      O2     2AS    HO2 
CONECT      O3     2AS    HO3 
CONECT      C1     3AS    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  1H7  2H7  
CONECT     1H7     1 N7  
CONECT     2H7     1 N7  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
END
HET    ASR             19
HETNAM     ASR 4-AMINOPHENYLARSONIC ACID
FORMUL      ASR    C6 H8 N1 O3 AS1

RESIDUE   AST      4
CONECT     AS      3 O1   O2   O3  
CONECT      O1     1AS   
CONECT      O2     1AS   
CONECT      O3     1AS   
END
HET    AST              4
HETNAM     AST ARSENITE
FORMUL      AST    O3 AS1 3-

RESIDUE   ASU     24
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      S4*    2 C4*  C1* 
CONECT      O1*    2 C1* 1HO* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 3HO* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     3HO*    1 O3* 
CONECT     1HO*    1 O1* 
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  1H3C 2H3C 
CONECT      C4     4 C3   C7  1H4C 2H4C 
CONECT      C7     4 C4   C10 1H7C 2H7C 
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  1H14 2H14 
CONECT      O15    1 C10 
CONECT      C16    4 C12  S17 1H16 2H16 
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 1H32 
CONECT      C33    3 C32 1H33 2H33 
CONECT      O42    1 C31 
CONECT      O43    2 C31  H43 
CONECT      H2     1 C2  
xxCONECT      H20    1 O20 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H29    1 N29 
CONECT      H30    1 C30 
CONECT     1H32    1 C32 
xxCONECT      H43    1 O43 
CONECT     1H33    1 C33 
CONECT      H17    1 S17 
CONECT     2H33    1 C33 
END
HET    ASV             44
HETNAM     ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE
FORMUL      ASV    C13 H21 N3 O6 S1

RESIDUE   ASX      8
CONECT      N      1 CA  
CONECT      CA     3 N    C    CB  
CONECT      C      2 CA   O   
CONECT      O      1 C   
CONECT      CB     2 CA   CG  
CONECT      CG     3 CB   AD1  AD2 
CONECT      AD1    1 CG  
CONECT      AD2    1 CG  
END
HET    ASX              8
HETNAM     ASX ASP/ASN AMBIGUOUS
FORMUL      ASX    C4 H15/2 N3/2 O7/2

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      H1     1 O   
CONECT      H2     1 N   
CONECT      H3     1 N   
CONECT      H4     1 C1  
CONECT      H5     1 C   
CONECT      H6     1 C   
CONECT      H7     1 C4  
CONECT      H8     1 C4  
xxCONECT      H9     1 O5  
xxCONECT      H10    1 O6  
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 
END
HET    AT1             40
HETNAM     AT1 (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-
HETNAM   2 AT1 ISOXAZOLYL)PROPIONIC ACID
FORMUL      AT1    C11 H19 N2 O7 P1

RESIDUE   AT3     27
CONECT      N1     4 C2   C8   C9   C10 
CONECT      C2     4 N1   C3  1H2C 2H2C 
CONECT      C3     4 C2   S24 1H3C 2H3C 
CONECT      C5     4 O7   C6   S24  H5  
CONECT      O7     1 C5  
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
CONECT      C8     4 N1  1H8C 2H8C 3H8C 
CONECT      C9     4 N1  1H9C 2H9C 3H9C 
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT      S24    2 C3   C5  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
END
HET    AT3             27
HETSYN     AT3 2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-
HETSYN   2 AT3 TRIMETHYLETHANAMINIUM
HETNAM     AT3 ACETYLTHIOCHOLINE
FORMUL      AT3    C7 H17 N1 O1 S1

RESIDUE   AT5     44
CONECT      O5     1 C7  
CONECT      C7     3 O5   C6   C8  
CONECT      C8     4 C7   H8   C10  C11 
CONECT      C11    4 C8  1H11 2H11  C12 
CONECT      C12    4 C11  H12  C17  C13 
CONECT      C17    4 C12 1H17 2H17 3H17 
CONECT      C13    4 C12  H13 CL12  C14 
CONECT     CL12    1 C13 
CONECT      C14    4 C13 1H14 2H14 CL16 
CONECT     CL16    1 C14 
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C6     3 C7   C1   C5  
CONECT      C5     3 C6   O4   N4  
CONECT      N4     3 C5   HN4  C3  
CONECT      C3     3 N4   O3   C2  
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  1HM2 2HM2 3HM2 
CONECT      O3     2 C3   CM3 
CONECT      CM3    4 O3  1HM3 2HM3 3HM3 
CONECT      O4     1 C5  
CONECT      HO1    1 O1  
CONECT      HN4    1 N4  
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    AT5             44
HETSYN     AT5 ATPENIN A5; AA5
HETNAM     AT5 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-
HETNAM   2 AT5 HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE
FORMUL      AT5    C15 H21 N1 O5 CL2

RESIDUE   ATA     63
CONECT      N'     3 CA' 1HN' 2HN' 
CONECT      CA'    4 N'   CB'  CC'  HA' 
CONECT      CB'    4 CA'  CG' 1HB' 2HB' 
CONECT      CG'    4 CB'  C'  1HG' 2HG' 
CONECT      CC'    3 CA'  O1'  O2' 
CONECT      O1'    1 CC' 
CONECT      O2'    2 CC' 2HO' 
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    N"  
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 C2   CB  
CONECT      N7     3 C4   C8   H7  
CONECT      N11    3 C6   C12  H11 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C8     4 N7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      N"     3 C    CA"  HN" 
CONECT      CA"    4 N"   C"  1HA" 2HA" 
CONECT      C"     3 CA"  O"   OT" 
CONECT      O"     1 C"  
CONECT      OT"    2 C"   HO" 
CONECT     1HN'    1 N'  
CONECT     2HN'    1 N'  
CONECT      HA'    1 CA' 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT     1HG'    1 CG' 
CONECT     2HG'    1 CG' 
CONECT     2HO'    1 O2' 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H7     1 N7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H11    1 N11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      HN"    1 N"  
CONECT     1HA"    1 CA" 
CONECT     2HA"    1 CA" 
xxCONECT      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 1HN2 2HN2 
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  1H42 2H42 3H42 
CONECT      C43    4 N4  1H43 2H43 3H43 
CONECT      C41    4 C4   C5   C1C  H41 
CONECT      C5     4 C41  C51 1H5  2H5  
CONECT      C51    4 C5   C6   C1B  H51 
CONECT      C6     4 C51  C61 1H6  2H6  
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 1HOC 
CONECT      N9     3 C9   C91  HN9 
CONECT      C91    3 N9   O91  C92 
CONECT      O91    1 C91 
CONECT      C92    4 C91  N92 1H92 2H92 
CONECT      N92    3 C92  C93  C94 
CONECT      C93    4 N92 1H93 2H93 3H93 
CONECT      C94    4 N92 1H94 2H94 3H94 
CONECT     1HN2    1 N21 
CONECT     2HN2    1 N21 
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      H41    1 C41 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H51    1 C51 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 O10 
CONECT      HO2    1 O12 
CONECT     1HOC    1 O1C 
CONECT      HN9    1 N9  
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     3H93    1 C93 
CONECT     1H94    1 C94 
CONECT     2H94    1 C94 
CONECT     3H94    1 C94 
END
HET    ATC             67
HETNAM     ATC 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-
HETNAM   2 ATC TETRACYCLINE
FORMUL      ATC    C25 H30 N4 O8

RESIDUE   ATD     36
CONECT      P      4 O1P  O2P  O3P  O3* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 C5* 5HO* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     5HO*    1 O5* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H3     1 N3  
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  1H2  2H2  
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C10    4 C1   C5   C19  C9  
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C9     4 C10  C11  C8   H9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C8     4 C9   C7   C14  H8  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C14    4 C8   C15  C13  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C13    4 C14  C12  C18  C17 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C17    3 C13  C16  H17 
CONECT      C16    3 C15  C17  H16 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    ATE             50
HETNAM     ATE 16,17-ANDROSTENE-3-OL
FORMUL      ATE    C19 H30 O1

RESIDUE   ATF     49
CONECT      PG     4 C3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  C3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
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  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    ATF             49
HETNAM     ATF PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER
FORMUL      ATF    C11 H16 N5 O12 F2 P3

RESIDUE   ATG     47
CONECT      PG     4 O3B  O1G  O2G  S3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      S3G    2 PG  3HSG 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  O2* 
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  1HN6 2HN6 
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 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
CONECT     3HSG    1 S3G 
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  1HN1 2HN1 
CONECT      C2     4 N1   C5   C3   H2  
CONECT      C3     4 C2   O4   C9   H3  
CONECT      O4     2 C3   HO4 
CONECT      C5     4 C2   C6  1H5  2H5  
CONECT      C6     4 C5   C7   C8   H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     3 C3   O10  N11 
CONECT      O10    1 C9  
CONECT      N11    3 C9   C12  H11 
CONECT      C12    4 N11  C15  C13  H12 
CONECT      C13    3 C12  O14  N18 
CONECT      O14    1 C13 
CONECT      C15    4 C12  C16  C17  H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      N18    3 C13  C19  H18 
CONECT      C19    4 N18  C22  C20  H19 
CONECT      C20    3 C19  O21  N25 
CONECT      O21    1 C20 
CONECT      C22    4 C19  C23  C24  H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 C22 1H24 2H24 3H24 
CONECT      N25    3 C20  C26  H25 
CONECT      C26    4 N25  C29  C27  H26 
CONECT      C27    3 C26  O28  O33 
CONECT      O28    1 C27 
CONECT      C29    4 C26  C30 1H29 2H29 
CONECT      C30    3 C29  O31  O32 
CONECT      O31    2 C30  H31 
CONECT      O32    1 C30 
CONECT      O33    2 C27  H33 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H2     1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H3     1 C3  
CONECT      HO4    1 O4  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H18    1 N18 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H25    1 N25 
CONECT      H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
xxCONECT      H31    1 O31 
xxCONECT      H33    1 O33 
END
HET    ATI             71
HETSYN     ATI AMASTATIN
HETNAM     ATI N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)
HETNAM   2 ATI VALYLVALYLASPARTIC ACID
FORMUL      ATI    C21 H38 N4 O8

RESIDUE   ATJ     12
CONECT      P      3 OA1  O1   O2B 
CONECT      OA1    2 P   1H1A 
CONECT      O1     1 P   
CONECT      O2B    2 P    C2B 
CONECT      C2B    4 O2B  C1B 1H2B 2H2B 
CONECT      C1B    4 C2B 1H1B 2H1B 3H1B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     3H1B    1 C1B 
xxCONECT     1H1A    1 OA1 
END
HET    ATJ             12
HETNAM     ATJ ETHYL HYDROGEN PHOSPHONATE
FORMUL      ATJ    C2 H6 O3 P1

RESIDUE   ATL     38
CONECT      O1P    1 P   
CONECT      P      4 O1P  O2P  O5*  OXT 
CONECT      O2P    2 P   HO2P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 2H5* 1H5* 
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* 1H2* 
CONECT      O2*    2 C2*  C6* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      C6*    4 C4*  O2* 1H9* 2H9* 
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  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      OXT    2 P    HXT 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H3     1 N3  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     1H9*    1 C6* 
CONECT     2H9*    1 C6* 
CONECT      HA     1 O3* 
xxCONECT      HXT    1 OXT 
CONECT     HO2P    1 O2P 
END
HET    ATL             38
HETNAM     ATL [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-
HETNAM   2 ATL DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN
HETNAM   3 ATL PHOSPHATE
FORMUL      ATL    C11 H15 N2 O9 P1

RESIDUE   ATM     37
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  N3*  H3* 
CONECT      N3*    2 C3*  N4* 
CONECT      N4*    2 N3*  N5* 
CONECT      N5*    1 N4* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5A 
CONECT      C5A    4 C5  1H5  2H5  3H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H5     1 C5A 
CONECT     2H5     1 C5A 
CONECT     3H5     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   ATN     66
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C    CA   HC1 
CONECT      CB     4 CA   CG  1HB  2HB  
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 C1   O    N1  
CONECT      O      1 C   
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 C1   CB   N    HA  
CONECT      N1     3 C    CD   CA1 
CONECT      CA1    4 N1   CB1  C2   HA1 
CONECT      C2     3 CA1  O2   N2  
CONECT      O2     1 C2  
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD  1HG1 2HG1 
CONECT      CD     4 N1   CG1 1HD  2HD  
CONECT      N2     3 C2   CA2  CD3 
CONECT      CA2    4 N2   C3   CB2  HA2 
CONECT      C3     3 CA2  N3   O3  
CONECT      O3     1 C3  
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD3 1HG2 2HG2 
CONECT      CD3    4 N2   CG2 1HD3 2HD3 
CONECT      N3     3 C3   CA3  HN3 
CONECT      CA3    4 N3   CB3  C4   HA3 
CONECT      C4     3 CA3  O4   N4  
CONECT      O4     1 C4  
CONECT      CB3    4 CA3 1HB3 2HB3 3HB3 
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HC1    1 C1  
CONECT      HO1    1 O1  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT      HA2    1 CA2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT      HA3    1 CA3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     3HB3    1 CB3 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    ATN             66
HETSYN     ATN APSTATIN
HETNAM     ATN N-[(2S,3R)-3-AMINO-2-HYDROXY-4-PHENYL-BUTANOYL]-L-
HETNAM   2 ATN PROLYL-L-PROLYL-L-ALANINAMIDE
FORMUL      ATN    C23 H33 N5 O5

RESIDUE   ATO     10
CONECT      C1     4 C2  3H1  2H1  1H1  
CONECT      C2     3 C1   C3   O4  
CONECT      C3     4 C2  CL   2H3  1H3  
CONECT      O4     1 C2  
CONECT     CL      1 C3  
CONECT     3H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
END
HET    ATO             10
HETNAM     ATO CHLOROACETONE
FORMUL      ATO    C3 H5 O1 CL1

RESIDUE   ATP     47
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
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  1H4  2H4  
CONECT      C5     4 N1   C4  1H5  2H5  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
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  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HOP 
CONECT      O3P    2 P2* 3HOP 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H2*    1 C2* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    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     50
CONECT     AS1     4 OG2  OG3  OG1  C3B 
CONECT      OG2    2AS1   HO2 
CONECT      OG3    2AS1   HO3 
CONECT      OG1    2AS1   HO1 
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' 1H5' 2H5' 
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  1HN6 2HN6 
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    4AS1   PB  1H3B 2H3B 
CONECT      OB1    2 PB   HB1 
xxCONECT      HB1    1 OB1 
CONECT      HO1    1 OG1 
CONECT      HO2    1 OG2 
CONECT      HO3    1 OG3 
xxCONECT      HOB    1 O11 
CONECT     1H5'    1 C5' 
CONECT     2H5'    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT      H2     1 C2  
END
HET    ATS             50
HETNAM     ATS GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-
HETNAM   2 ATS DIPHOSPHATE
FORMUL      ATS    C11 H19 N5 O12 AS1 P2

RESIDUE   ATT     37
CONECT      C1     4 C2   N1   C4   H1  
CONECT      C2     3 C1   O1   N2  
CONECT      C3     4 N2  1H3  2H3  3H3  
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  1H4  2H4  
CONECT      C5     3 C10  C4   C6  
CONECT      C6     3 C7   C5   H6  
CONECT      H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HN     1 N   
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      HS2    1 S2  
CONECT      H6     1 C6  
END
HET    ATT             37
HETNAM     ATT 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-
HETNAM   2 ATT METHYL-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 1HC3 2HC3 
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      H19    1 C19 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H11    1 N11 
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT      HN1    1 N1  
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT      H10    1 C10 
END
HET    ATU             33
HETSYN     ATU ALSTERPAULLONE
HETNAM     ATU 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-
HETNAM   2 ATU 6-ONE
FORMUL      ATU    C16 H11 N3 O3

RESIDUE   ATX     29
CONECT      N      31HN  2HN   CA  
CONECT      CA     4 N    HA   C    CB  
CONECT      C      3 CA   O    C5  
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB  3HB  
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  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
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)
HETNAM   2 ATX PROPAN-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  2HPA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HPB 
CONECT      O3B    2 PB  3HPB 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 2H5* 1H5* 
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  3HHR 2HHR 1HHR 
CONECT      C2*    4 C3*  C1* 2H2* 1H2* 
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  3H5M 2H5M 1H5M 
CONECT      C6     3 N1   C5   H6  
CONECT     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HHR    1 CHR 
CONECT     2HHR    1 CHR 
CONECT     1HHR    1 CHR 
CONECT     2H2*    1 C2* 
CONECT     1H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     3H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     1H5M    1 C5M 
CONECT      H6     1 C6  
xxCONECT     2HPA    1 O2A 
xxCONECT     2HPB    1 O2B 
xxCONECT     3HPB    1 O3B 
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  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      N11    3 C6   C12  H11 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H11    1 N11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    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 N5 CL1

RESIDUE   AU       1
CONECT     AU      0
END
HET    AU               1
HETNAM     AU  GOLD ION
FORMUL      AU     AU1 1+

RESIDUE   AU3      1
CONECT     AU      0
END
HET    AU3              1
HETNAM     AU3 GOLD 3+ ION
FORMUL      AU3    AU1 3+

RESIDUE   AUA    108
CONECT      S1     2 C2   C99 
CONECT      C2     4 S1   C5  1H2  2H2  
CONECT      C5     4 C2   C8  1H5  2H5  
CONECT      C8     4 C5   C37  N10  H8  
CONECT      N10    3 C8   C12  H10 
CONECT      C12    3 N10  O13  C14 
CONECT      O13    1 C12 
CONECT      C14    4 C12  C24  N16  H14 
CONECT      N16    3 C14  C18  H16 
CONECT      C18    3 N16  C20  O19 
CONECT      O19    1 C18 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C24    4 C14  C27 1H24 2H24 
CONECT      C27    4 C24  C29  C33  H27 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      C33    4 C27 1H33 2H33 3H33 
CONECT      C37    3 C8   N39  O38 
CONECT      O38    1 C37 
CONECT      N39    3 C37  C41  H39 
CONECT      C41    4 N39  C43  C92  H41 
CONECT      C43    4 C41  C47  O45  H43 
CONECT      O45    2 C43  H45 
CONECT      C47    4 C43  C55  C49  H47 
CONECT      C49    4 C47  C59  C51  H49 
CONECT      C51    4 C49  C54 1H51 2H51 
CONECT      C54    3 C51  O58  C55 
CONECT      C55    4 C47  C54 1H55 2H55 
CONECT      O58    1 C54 
CONECT      C59    3 C49  N61  O60 
CONECT      O60    1 C59 
CONECT      N61    3 C59  C63  H61 
CONECT      C63    4 N61  C75  C65  H63 
CONECT      C65    4 C63  C67  C71  H65 
CONECT      C67    4 C65 1H67 2H67 3H67 
CONECT      C71    4 C65 1H71 2H71 3H71 
CONECT      C75    3 C63  N77  O76 
CONECT      O76    1 C75 
CONECT      N77    3 C75  C79  H77 
CONECT      C79    4 N77  C82 1H79 2H79 
CONECT      C82    4 C79  C85 1H82 2H82 
CONECT      C85    4 C82  C88 1H85 2H85 
CONECT      C88    4 C85 1H88 2H88 3H88 
CONECT      C92    4 C41  C95 1H92 2H92 
CONECT      C95    4 C92  C97  C98  H95 
CONECT      C97    4 C95 1H97 2H97 3H97 
CONECT      C98    4 C95 1H98 2H98 3H98 
CONECT      C99    4 S1  1H99 2H99 3H99 
CONECT     1H88    1 C88 
CONECT     2H88    1 C88 
CONECT     3H88    1 C88 
CONECT     1H85    1 C85 
CONECT     2H85    1 C85 
CONECT     1H82    1 C82 
CONECT     2H82    1 C82 
CONECT     1H79    1 C79 
CONECT     2H79    1 C79 
CONECT      H77    1 N77 
CONECT      H63    1 C63 
CONECT      H61    1 N61 
CONECT      H49    1 C49 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT      H47    1 C47 
CONECT      H43    1 C43 
CONECT      H45    1 O45 
CONECT      H41    1 C41 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT      H95    1 C95 
CONECT     1H97    1 C97 
CONECT     2H97    1 C97 
CONECT     3H97    1 C97 
CONECT     1H98    1 C98 
CONECT     2H98    1 C98 
CONECT     3H98    1 C98 
CONECT      H39    1 N39 
CONECT      H8     1 C8  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H99    1 C99 
CONECT     2H99    1 C99 
CONECT     3H99    1 C99 
CONECT      H10    1 N10 
CONECT      H14    1 C14 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H16    1 N16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H65    1 C65 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     3H67    1 C67 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     3H71    1 C71 
END
HET    AUA            108
HETNAM     AUA (1R,2R)-2-{(1S,2S)-2-[(S)-2-((S)-2-ACETYLAMINO-4-
HETNAM   2 AUA METHYL-PENTANOYLAMINO)-4-METHYLSULFANYL-BUTYRYLAMINO]-
HETNAM   3 AUA 1-HYDROXY-4-METHYL-PENTYL}-4-OXO-
HETNAM   4 AUA CYCLOPENTANECARBOXYLIC ACID ((S)-1-BUTYLCARBAMOYL-2-
HETNAM   5 AUA METHYL-PROPYL)-AMIDE
FORMUL      AUA    C34 H61 N5 O7 S1

RESIDUE   AUC      5
CONECT     AU      2 C1   C2  
CONECT      C1     2AU    N1  
CONECT      N1     1 C1  
CONECT      C2     2AU    N2  
CONECT      N2     1 C2  
END
HET    AUC              5
HETNAM     AUC GOLD (I) CYANIDE ION
FORMUL      AUC    C2 N2 AU1 1-

RESIDUE   AUP     48
CONECT      C1     3 C7   C6   C2  
CONECT      C2     3 C1   C3   C9  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     3 C1   P    C36 
CONECT      P      3 C7   C27  C9  
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 C29  C25  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 C40  C36 
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      H24    1 C24 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
END
HET    AUP             48
HETNAM     AUP 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-
HETNAM   2 AUP ISOPHOSPHINDOL-1-YL)PYRIDINE
FORMUL      AUP    C24 H21 N2 P1

RESIDUE   AUR     65
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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   C9   O4   H8  
CONECT      C20    4 C4  1H20 2H20 3H20 
CONECT      C21    4 C6  1H21 2H21 3H21 
CONECT      C24    4 C25 1H24 2H24 3H24 
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 1H22 2H22 3H22 
CONECT      C23    4 O17 1H23 2H23 3H23 
CONECT      O15    2 C15  C19 
CONECT      O17    2 C17  C23 
CONECT      O19    1 C19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    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     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    AUR             65
HETNAM     AUR AUROVERTIN B
FORMUL      AUR    C25 H32 O8

RESIDUE   AV2     43
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
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    1 V   
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    AV2             43
HETNAM     AV2 ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE
FORMUL      AV2    C10 H13 N5 O12 P2 V1

RESIDUE   AVC     38
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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    1 V   
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
END
HET    AVC             38
HETNAM     AVC ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE
FORMUL      AVC    C10 H12 N5 O9 P1 V1

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  1HN1 2HN1 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   O3  1HC4 2HC4 
CONECT      O3     2 C4   C5  
CONECT      C5     4 O3   C6  1HC5 2HC5 
CONECT      C6     4 C5   N2  1HC6 2HC6 
CONECT      N2     3 C6  1HN2 2HN2 
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HO1    1 O1  
END
HET    AVG             25
HETNAM     AVG 2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID
FORMUL      AVG    C6 H14 N2 O3

RESIDUE   AVP     42
CONECT      PA     4 O1A  O2A  O5'  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  1H2A 
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H'5 2H'5 
CONECT      C4'    4 C5'  O4' 1H'4 2H'4 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  N9  1H'1 2H'1 
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  1HN2 2HN2 
CONECT      N1     3 C2   C6  1HN1 
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  1HC8 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  1H2B 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    2 PG  1H1G 
CONECT      O2G    2 PG  1H2G 
CONECT      O3G    1 PG  
xxCONECT     1H1G    1 O1G 
xxCONECT     1H2G    1 O2G 
xxCONECT     1H2B    1 O2B 
xxCONECT     1H2A    1 O2A 
CONECT     1H'5    1 C5' 
CONECT     2H'5    1 C5' 
CONECT     1H'4    1 C4' 
CONECT     2H'4    1 C4' 
CONECT     1H'1    1 C1' 
CONECT     2H'1    1 C1' 
CONECT     1HC8    1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN1    1 N1  
END
HET    AVP             42
HETNAM     AVP ACYCLOVIR TRIPHOSPHATE
FORMUL      AVP    C8 H14 N5 O12 P3

RESIDUE   AXD     58
CONECT      N1     3 C2   C17  HN1 
CONECT      C2     4 N1   C7   C3   C26 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C18  C6  
CONECT      C6     4 N5   C7  1H6  2H6  
CONECT      C7     4 C2   C6  1H7  2H7  
CONECT      C8     4 C24  N9   C12  H8  
CONECT      N9     3 C8   C10  C15 
CONECT      C10    4 N9   C13  C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C8   C11 1H12 2H12 
CONECT      C13    4 C10  N14 1H13 2H13 
CONECT      N14    3 C13 1H14 2H14 
CONECT      C15    3 N9   O16  C17 
CONECT      O16    1 C15 
CONECT      C17    4 N1   C15 1H17 2H17 
CONECT      C18    3 N5   N23  C19 
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  1H26 2H26 3H26 
CONECT      C27    3 C20  O29  O28 
CONECT      O28    2 C27 HO28 
CONECT      O29    1 C27 
CONECT      HN1    1 N1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
xxCONECT     HO28    1 O28 
END
HET    AXD             58
HETNAM     AXD 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-
HETNAM   2 AXD 1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]
HETNAM   3 AXD ISONICOTINIC ACID
FORMUL      AXD    C21 H29 N5 O3

RESIDUE   AXF     76
CONECT      C2     4 S1   C14  C4   H2  
CONECT      C4     4 C2   N6   C17  H4  
CONECT      S1     2 C2   C38 
CONECT      N6     3 C4   C8   HN6 
CONECT      C8     4 N6   C11 1H8  2H8  
CONECT      C11    4 C8   C14 1H11 2H11 
CONECT      C14    4 C2   C11 1H14 2H14 
CONECT      C17    3 C4   O76  N18 
CONECT      N18    3 C17  C20  H18 
CONECT      C20    4 N18  C72  C22  H20 
CONECT      C22    3 C20  O71  N23 
CONECT      N23    3 C22  C25  H23 
CONECT      C25    4 N23  C41  C27  H25 
CONECT      C27    4 C25  S30 1H27 2H27 
CONECT      S30    2 C27  C31 
CONECT      C31    4 S30  C34 1H31 2H31 
CONECT      C34    3 C31  C36  H34 
CONECT      C36    3 C34  C38  H36 
CONECT      C38    4 S1   C36 1H38 2H38 
CONECT      C41    4 C25  C45  O43  H41 
CONECT      O43    2 C41  H43 
CONECT      C45    4 C41  C48 1H45 2H45 
CONECT      C48    4 C45  C54  C50  H48 
CONECT      C50    4 C48 1H50 2H50 3H50 
CONECT      C54    3 C48  N56  O55 
CONECT      O55    1 C54 
CONECT      N56    3 C54  C58  H56 
CONECT      C58    4 N56  C61 1H58 2H58 
CONECT      C61    4 C58  C64 1H61 2H61 
CONECT      C64    4 C61  C67 1H64 2H64 
CONECT      C67    4 C64 1H67 2H67 3H67 
CONECT      O71    1 C22 
CONECT      C72    4 C20 1H72 2H72 3H72 
CONECT      O76    1 C17 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     3H67    1 C67 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT      H56    1 N56 
CONECT      H48    1 C48 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT      H41    1 C41 
CONECT      H43    1 O43 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H34    1 C34 
CONECT      H36    1 C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H2     1 C2  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN6    1 N6  
CONECT      H4     1 C4  
CONECT      H18    1 N18 
CONECT      H20    1 C20 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     3H72    1 C72 
CONECT      H23    1 N23 
END
HET    AXF             76
HETNAM     AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,
HETNAM   2 AXF 15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,
HETNAM   3 AXF 13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,
HETNAM   4 AXF 13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE
FORMUL      AXF    C24 H42 N4 O4 S2

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  1H51 2H51 3H51 
CONECT      C52    4 C5  1H52 2H52 3H52 
CONECT      C6     4 C5   C61  N7   HC6 
CONECT      C61    3 C6   O62  O63 
CONECT      O62    2 C61 OH62 
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 1H11 2H11 
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 OH18 
CONECT     OH18    1 O18 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H10    1 C10 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT      HN8    1 N8  
CONECT      HC2    1 C2  
CONECT      HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HN7    1 N7  
CONECT      HC6    1 C6  
CONECT     OH62    1 O62 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
END
HET    AXL             46
HETNAM     AXL 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-
HETNAM   2 AXL ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      AXL    C16 H21 N3 O5 S1

RESIDUE   AXP     41
CONECT      P1     4 C2   O1P  O2P  O3P 
CONECT      C2     4 P1   C3   O6   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
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  1H9  2H9  
CONECT      C10    3 C11  N5   O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN5    1 N5  
CONECT      HO4    1 O4  
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    AXP             41
HETNAM     AXP 4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-
HETNAM   2 AXP OCTOPYRANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE)
FORMUL      AXP    C10 H20 N1 O9 P1

RESIDUE   AXQ    100
CONECT      S1     2 C2   C28 
CONECT      C2     4 S1   C5  1H2  2H2  
CONECT      C5     4 C2   C55  N7   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 1H17 2H17 
CONECT      S20    2 C17  C21 
CONECT      C21    4 S20  C24 1H21 2H21 
CONECT      C24    3 C21  C26  H24 
CONECT      C26    3 C24  C28  H26 
CONECT      C28    4 S1   C26 1H28 2H28 
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 1H37 2H37 3H37 
CONECT      C41    4 C36 1H41 2H41 3H41 
CONECT      C45    4 C36 1H45 2H45 3H45 
CONECT      O49    1 C14 
CONECT      C50    4 C10 1H50 2H50 3H50 
CONECT      O54    1 C9  
CONECT      C55    4 C5   C59  O57  H55 
CONECT      O57    2 C55  H57 
CONECT      C59    4 C55  C62 1H59 2H59 
CONECT      C62    4 C59  C68  C64  H62 
CONECT      C64    4 C62 1H64 2H64 3H64 
CONECT      C68    3 C62  N70  O69 
CONECT      O69    1 C68 
CONECT      N70    3 C68  C72  H70 
CONECT      C72    4 N70  C84  C74  H72 
CONECT      C74    4 C72  C76  C80  H74 
CONECT      C76    4 C74 1H76 2H76 3H76 
CONECT      C80    4 C74 1H80 2H80 3H80 
CONECT      C84    3 C72  N86  O85 
CONECT      O85    1 C84 
CONECT      N86    3 C84  C88  H86 
CONECT      C88    4 N86  C91 1H88 2H88 
CONECT      C91    4 C88  C94 1H91 2H91 
CONECT      C94    4 C91  C97 1H94 2H94 
CONECT      C97    4 C94 1H97 2H97 3H97 
CONECT     1H97    1 C97 
CONECT     2H97    1 C97 
CONECT     3H97    1 C97 
CONECT     1H94    1 C94 
CONECT     2H94    1 C94 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     1H88    1 C88 
CONECT     2H88    1 C88 
CONECT      H86    1 N86 
CONECT      H72    1 C72 
CONECT      H70    1 N70 
CONECT      H62    1 C62 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     3H64    1 C64 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT      H55    1 C55 
CONECT      H57    1 O57 
CONECT      H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H26    1 C26 
CONECT      H24    1 C24 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H15    1 C15 
CONECT      H31    1 N31 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H12    1 N12 
CONECT      H10    1 C10 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT      HN7    1 N7  
CONECT      H74    1 C74 
CONECT     1H76    1 C76 
CONECT     2H76    1 C76 
CONECT     3H76    1 C76 
CONECT     1H80    1 C80 
CONECT     2H80    1 C80 
CONECT     3H80    1 C80 
END
HET    AXQ            100
HETNAM     AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-
HETNAM   2 AXQ METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5,
HETNAM   3 AXQ 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-
HETNAM   4 AXQ YL}-CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      AXQ    C31 H55 N5 O7 S2

RESIDUE   AXT     96
CONECT      C1     4 C2   C6   C16  C17 
CONECT      C2     4 C1   C3  1HC2 2HC2 
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  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      O3     2 C3   HA  
CONECT      O4     1 C4  
CONECT      C21    4 C22  C26  C36  C37 
CONECT      C22    4 C21  C23 1H22 2H22 
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 1H36 2H36 3H36 
CONECT      C37    4 C21 1H37 2H37 3H37 
CONECT      C38    4 C25 1H38 2H38 3H38 
CONECT      C39    4 C29 1H39 2H39 3H39 
CONECT      C40    4 C33 1H40 2H40 3H40 
CONECT      O24    1 C24 
CONECT      O23    2 C23  HB  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H3     1 C3  
CONECT      HA     1 O3  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H15    1 C15 
CONECT      H35    1 C35 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H23    1 C23 
CONECT      HB     1 O23 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H34    1 C34 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
END
HET    AXT             96
HETSYN     AXT 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE
HETNAM     AXT ASTAXANTHIN
FORMUL      AXT    C40 H52 O4

RESIDUE   AY1     82
CONECT      C1     3 N1   O1   H1  
CONECT      C2     3 C3   N1   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C5     3 C6   C4   H5  
CONECT      O5     2 C12  HO5 
CONECT      C6     3 C5   C8   C7  
CONECT      C7     3 C2   C6   O2  
CONECT      C8     4 C6   N2   O3   H8  
CONECT      C9     4 C10  N2   C17  H9  
CONECT      O9     1 C24 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 O5   C13  O4   H12 
CONECT      C13    4 C12  C18  C14  H13 
CONECT      C14    4 C13  C15  O8   H14 
CONECT      C4     3 C3   C5   H4  
CONECT      N1     3 C1   C2   HN1 
CONECT      N2     3 C8   C9   HN2 
CONECT      O1     1 C1  
CONECT      O2     2 C7   HO2 
CONECT      O3     2 C8   HO3 
CONECT      C10    4 C9   C11  O4   H10 
CONECT      O4     2 C12  C10 
CONECT      O6     2 C17  C15 
CONECT      C15    4 C14  O6   C16  H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C9   O6   O7   H17 
CONECT      C18    4 C13  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      O7     2 C17  HO7 
CONECT      O8     2 C14  C24 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    3 O9   O8   C25 
CONECT      C25    4 C24  C26  C27  H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      HO5    1 O5  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H9     1 C9  
CONECT      HN2    1 N2  
CONECT      H8     1 C8  
CONECT      HO3    1 O3  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT      HO2    1 O2  
CONECT      H17    1 C17 
CONECT      HO7    1 O7  
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H14    1 C14 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    AY1             82
HETNAM     AY1 ANTIMYCIN A1
FORMUL      AY1    C27 H44 N2 O9

RESIDUE   AYA     18
CONECT      N      3 CA   CT   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
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  1HM  2HM  3HM  
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    AYA             18
HETNAM     AYA N-ACETYLALANINE
FORMUL      AYA    C5 H9 N1 O3

RESIDUE   AYD     44
CONECT      N1'    2 C2'  C6' 
CONECT      C2'    3 N1'  CM2  N3' 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 N3'  N4'  C5' 
CONECT      N4'    3 C4' 1H4' 2H4' 
CONECT      C5'    3 C4'  C6'  C7' 
CONECT      C6'    3 N1'  C5'  H6' 
CONECT      C7'    4 C5'  N3  1H7' 2H7' 
CONECT      N3     3 C7'  C4   HN3 
CONECT      C5     3 C4   C6   H5  
CONECT      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
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 
xxCONECT      H2B    1 O2B 
xxCONECT      H3B    1 O3B 
xxCONECT      H2A    1 O2A 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H6'    1 C6' 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H4'    1 N4' 
CONECT     2H4'    1 N4' 
END
HET    AYD             44
HETNAM     AYD 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}
HETNAM   2 AYD PENT-3-ENYL DIPHOSPHATE
FORMUL      AYD    C11 H20 N4 O7 P2

RESIDUE   AYG     36
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      CA2    3 C2   N2   CB2 
CONECT      CA3    4 C3   N3  1HA3 2HA3 
CONECT      CB1    4 CA1 1HB1 2HB1 3HB1 
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  N3   N2  
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      C2     3 CA2  N3   O2  
CONECT      N2     2 CA2  C1  
CONECT      O2     1 C2  
CONECT      C3     3 CA3  O3   O1  
CONECT      N3     3 CA3  C1   C2  
CONECT      O3     1 C3  
CONECT      O1     2 C3   HO1 
CONECT      HA1    1 CA1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    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     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      HO1    1 O1  
END
HET    AYG             36
HETSYN     AYG PEPTIDE DERIVED CHROMOPHORE
HETNAM     AYG [(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-
HETNAM   2 AYG 5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      AYG    C14 H15 N3 O4

RESIDUE   AYM     44
CONECT      N01    3 C02 1H01 2H01 
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 1H13 2H13 3H13 
CONECT      C14    4 N12  C15 1H14 2H14 
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 1H20 2H20 3H20 
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      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H09    1 C09 
CONECT      H08    1 C08 
CONECT      H04    1 C04 
CONECT      H06    1 C06 
CONECT      H07    1 C07 
CONECT     1H01    1 N01 
CONECT     2H01    1 N01 
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   AZ1     29
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
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      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT      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  1H2  2H2  
CONECT      C5     4 C2   O7   C15 1H5  
CONECT      O7     2 C5   C8  
CONECT      C8     4 O7   C11 1H8  2H8  
CONECT      C11    4 C8  1H11 2H11 3H11 
CONECT      C15    3 C5   O16  O18 
CONECT      O16    2 C15 1H16 
CONECT      O18    1 C15 
CONECT      C19    3 C1   C21 1H19 
CONECT      C21    3 C19  C23 1H21 
CONECT      C23    3 C21  C24  O28 
CONECT      C24    3 C23  C26 1H24 
CONECT      C26    3 C1   C24 1H26 
CONECT      O28    2 C23  C29 
CONECT      C29    4 O28  C32 1H29 2H29 
CONECT      C32    4 C29  C35 1H32 2H32 
CONECT      C35    3 C32  C36  C43 
CONECT      C36    3 C35  C38 1H36 
CONECT      C38    3 C36  C40 1H38 
CONECT      C40    3 C38  C41  O45 
CONECT      C41    3 C40  C43 1H41 
CONECT      C43    3 C35  C41 1H43 
CONECT      O45    2 C40  S46 
CONECT      S46    4 O45  C47  O51  O52 
CONECT      C47    4 S46 1H47 2H47 3H47 
CONECT      O51    1 S46 
CONECT      O52    1 S46 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H16    1 O16 
CONECT     1H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H26    1 C26 
CONECT     1H24    1 C24 
CONECT     1H19    1 C19 
CONECT     1H21    1 C21 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H43    1 C43 
CONECT     1H41    1 C41 
CONECT     1H36    1 C36 
CONECT     1H38    1 C38 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
END
HET    AZ2             52
HETSYN     AZ2 AZ 242
HETNAM     AZ2 (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}
HETNAM   2 AZ2 ETHOXY)PHENYL]PROPANOIC ACID
FORMUL      AZ2    C20 H24 O7 S1

RESIDUE   AZA     14
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   N3   O2  
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   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  1H6  2H6  
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  1H9  2H9  3H9  
CONECT      O8     1 C8  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    AZC             34
HETNAM     AZC N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA
FORMUL      AZC    C9 H16 N2 O7

RESIDUE   AZD     42
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  N3*  H3* 
CONECT      N3*    2 C3*  N4* 
CONECT      N4*    2 N3*  N5* 
CONECT      N5*    1 N4* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5A 
CONECT      C5A    4 C5  1H5  2H5  3H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H5     1 C5A 
CONECT     2H5     1 C5A 
CONECT     3H5     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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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 1H15 2H15 3H15 
CONECT      C16    4 C1  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    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   1H2C 2H2C 
CONECT      N      3 C2   N2   H   
CONECT      C5     4 C4   C6   N2   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
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     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H      1 N   
CONECT      H2     1 N2  
CONECT     1H6C    1 C6  
CONECT     2H6C    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   N1   N2  
CONECT      N2     3 C2  1HN2 2HN2 
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   HN7  N8  
CONECT      N8     2 N7   N9  
CONECT      N9     2 C4   N8  
CONECT      HO6    1 O6  
CONECT      HN7    1 N7  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
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   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   AZK     25
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     2 CE   NZ2 
CONECT      NZ2    2 NZ   NZ3 
CONECT      NZ3    1 NZ2 
CONECT      C      4 CA   O   1H   2H   
CONECT      O      2 C    HO  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HO     1 O   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
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      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C5   N7   HN6 
CONECT      N7     3 N6   C8   HN7 
CONECT      C8     3 N7   C9   O8  
CONECT      O8     1 C8  
CONECT      C9     4 C8   N8   C10  H9  
CONECT      N8     3 C9   C12  C14 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 N8   C11 1H12 2H12 
CONECT      C14    3 N8   C15  O14 
CONECT      O14    1 C14 
CONECT      C15    4 C14  C16  N9   H15 
CONECT      N9     3 C15  C23  HN9 
CONECT      C16    4 C15  C17 1H16 2H16 
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 N9   O23  O24 
CONECT      O23    1 C23 
CONECT      O24    2 C23  C24 
CONECT      C24    4 O24  C25 1H24 2H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      HN9    1 N9  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
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 S1   S2   N3  
CONECT      C2     3 S2   N2   N4  
CONECT      C3     3 C4   N4   O3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      N1     3 S1  1HN1 2HN1 
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     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1HN1    1 N1  
CONECT     2HN1    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      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H1     1 O1  
CONECT      H3     1 O3  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H6     1 O6  
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   H11  N2  
CONECT      N2     2 C8   C11 
CONECT      O2     2 C10  C12 
CONECT      C12    3 O2   C13  C17 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C12  C16  C18 
CONECT      C18    3 C17  C21  C19 
CONECT      C19    3 C18  O3   O4  
CONECT      O3     1 C19 
CONECT      O4     2 C19  C20 
CONECT      C20    4 O4  1H20 2H20 3H20 
CONECT      C21    3 C18  H21  O5  
CONECT      O5     2 C21  C22 
CONECT      C22    4 O5  1H22 2H22 3H22 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H9     1 C9  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    AZO             47
HETSYN     AZO AZOXYSTROBIN
HETNAM     AZO METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]
HETNAM   2 AZO OXY}PHENYL)-3-METHOXYACRYLATE
FORMUL      AZO    C22 H17 N3 O5

RESIDUE   AZP     89
CONECT      N      3 CA   CAI  HN  
CONECT      CAI    3 N    OAL  OAH 
CONECT      OAH    2 CAI  CAG 
CONECT      CAG    4 OAH  CAE 1HAG 2HAG 
CONECT      CAE    3 CAG  CAF  CAD 
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    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   NAS  O   
CONECT      O      1 C   
CONECT      NAS    3 C    CAT  HAS 
CONECT      CAT    4 NAS  CAU  CAV  HAT 
CONECT      CAV    4 CAT  CAW 1HAV 2HAV 
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  NAX  OAY 
CONECT      OAY    1 CAU 
CONECT      NAX    3 CAU  NAZ  HAX 
CONECT      NAZ    3 NAX  CBK  CBA 
CONECT      CBA    4 NAZ  CBB 1HBA 2HBA 
CONECT      CBB    4 CBA  CBC 1HBB 2HBB 
CONECT      CBC    3 CBB  NBE  OBD 
CONECT      NBE    3 CBC 1HBE 2HBE 
CONECT      OBD    1 CBC 
CONECT      CBK    3 NAZ  CBM  OBL 
CONECT      OBL    1 CBK 
CONECT      CBM    4 CBK  CBO 1HBM 2HBM 
CONECT      CBO    4 CBM  CBP  OBN  HBO 
CONECT      OBN    2 CBO  HBN 
CONECT      CBP    3 CBO  OBR  OBQ 
CONECT      OBQ    1 CBP 
CONECT      OBR    2 CBP  CBS 
CONECT      CBS    4 OBR  CBT 1HBS 2HBS 
CONECT      CBT    4 CBS 1HBT 2HBT 3HBT 
CONECT     1HBT    1 CBT 
CONECT     2HBT    1 CBT 
CONECT     3HBT    1 CBT 
CONECT     1HBS    1 CBS 
CONECT     2HBS    1 CBS 
CONECT      HBO    1 CBO 
CONECT      HBN    1 OBN 
CONECT     1HBM    1 CBM 
CONECT     2HBM    1 CBM 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HBE    1 NBE 
CONECT     2HBE    1 NBE 
CONECT      HAX    1 NAX 
CONECT      HAT    1 CAT 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT      HBF    1 CBF 
CONECT      HBG    1 CBG 
CONECT      HBH    1 CBH 
CONECT      HBI    1 CBI 
CONECT      HBJ    1 CBJ 
CONECT      HAS    1 NAS 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HN     1 N   
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT      HAF    1 CAF 
CONECT      HAA    1 CAA 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT      HAD    1 CAD 
END
HET    AZP             89
HETNAM     AZP (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-
HETNAM   2 AZP 14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA
HETNAM   3 AZP -4,7,10,11-TETRAAZAPENTADECAN-15-OATE
FORMUL      AZP    C32 H43 N5 O9

RESIDUE   AZQ     40
CONECT      C1     3 C2   N3   O1  
CONECT      C2     4 C1   C3   C11  H2  
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   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   C16 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C5   C9   N3  
CONECT      N3     3 C1   N1   C10 
CONECT      O1     1 C1  
CONECT      C11    4 C2   C12 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12 1H13 2H13 
CONECT      O2     1 C3  
CONECT      N4     3 C4   C14  C15 
CONECT      C14    4 N4  1H14 2H14 3H14 
CONECT      C15    4 N4  1H15 2H15 3H15 
CONECT      C16    4 C8  1H16 2H16 3H16 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H2     1 C2  
END
HET    AZQ             40
HETNAM     AZQ AZAPROPAZONE
FORMUL      AZQ    C16 H18 N4 O2

RESIDUE   AZR     45
CONECT      C7     4 C18 1H7  2H7  3H7  
CONECT      S8     2 C25  C26 
CONECT      O9     1 C20 
CONECT      O10    1 C21 
CONECT      O11    2 N14  C23 
CONECT      N12    3 S17  C18  C20 
CONECT      N13    3 C19  C21  H13 
CONECT      N14    2 O11  C22 
CONECT      N15    2 C24  C26 
CONECT      N16    3 C26 1H16 2H16 
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   N12  C19 
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 1H27 2H27 3H27 
CONECT      C28    4 C23 1H28 2H28 3H28 
CONECT      C29    3 C23  O30  O31 
CONECT      O30    2 C29  H30 
CONECT      O31    1 C29 
CONECT      O32    1 S17 
CONECT      O33    1 S17 
CONECT      O34    2 S17  H34 
xxCONECT      H30    1 O30 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT      H25    1 C25 
CONECT      H13    1 N13 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H34    1 O34 
END
HET    AZR             45
HETNAM     AZR AZTREONAM
FORMUL      AZR    C13 H17 N5 O8 S2

RESIDUE   AZT     47
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  N3*  H3* 
CONECT      N3*    2 C3*  N4* 
CONECT      N4*    2 N3*  N5* 
CONECT      N5*    1 N4* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5A 
CONECT      C5A    4 C5  1H5  2H5  3H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H5     1 C5A 
CONECT     2H5     1 C5A 
CONECT     3H5     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   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  CAQ  CAT 
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 1HAU 2HAU 
CONECT      CBA    4 CAU  PBB  OAC  PBC 
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     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     HOAE    1 OAE 
CONECT     HOAA    1 OAA 
CONECT     HOAG    1 OAG 
CONECT     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-
HETSYN   2 B08 DIYL]BIS(PHOSPHONIC ACID)
HETNAM     B08 (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-
HETNAM   2 B08 ETHYL)-PHOSPHONIC ACID
FORMUL      B08    C20 H20 O7 P2

RESIDUE   B11     59
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 C4   C6   C8  
CONECT      C6     3 C1   C5   O7  
CONECT      O7     2 C6   HO7 
CONECT      C8     4 C5   N9  1H8  2H8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    4 N9   C15  C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N13 1H12 2H12 
CONECT      N13    3 C12  C14  S16 
CONECT      C14    4 N13  C15 1H14 2H14 
CONECT      C15    4 C10  C14 1H15 2H15 
CONECT      S16    4 N13  O18  O19  N17 
CONECT      N17    3 S16  C20  H17 
CONECT      O18    1 S16 
CONECT      O19    1 S16 
CONECT      C20    3 N17  C25  C21 
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  C32  C28 
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      HO7    1 O7  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN9    1 N9  
CONECT      H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H17    1 N17 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H21    1 C21 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
END
HET    B11             59
HETSYN     B11 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)
HETSYN   2 B11 PIPERIDINE-1-SULFONAMIDE
HETNAM     B11 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)
HETNAM   2 B11 AMINO]PIPERIDINE-1-SULFONAMIDE
FORMUL      B11    C24 H26 N3 O4 F1 S1

RESIDUE   B12    179
CONECT     CO      4 N21  N22  N23  N24 
CONECT      N21    3CO    C1   C4  
CONECT      N22    3CO    C6   C9  
CONECT      N23    3CO    C11  C14 
CONECT      N24    3CO    C16  C19 
CONECT      C1     4 N21  C2   C19  C20 
CONECT      C20    4 C1  1H20 2H20 3H20 
CONECT      C2     4 C1   C3   C25  C26 
CONECT      C25    4 C2  1H25 2H25 3H25 
CONECT      C26    4 C2   C27 1H26 2H26 
CONECT      C27    3 C26  O28  N29 
CONECT      O28    1 C27 
CONECT      N29    3 C27 1H29 2H29 
CONECT      C3     4 C2   C4   C30  H3  
CONECT      C30    4 C3   C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  O34  N33 
CONECT      O34    1 C32 
CONECT      N33    3 C32 1H33 2H33 
CONECT      C4     3 N21  C3   C5  
CONECT      C5     3 C4   C6   C35 
CONECT      C35    4 C5  1H35 2H35 3H35 
CONECT      C6     3 N22  C5   C7  
CONECT      C7     4 C6   C8   C36  C37 
CONECT      C36    4 C7  1H36 2H36 3H36 
CONECT      C37    4 C7   C38 1H37 2H37 
CONECT      C38    3 C37  O39  N40 
CONECT      O39    1 C38 
CONECT      N40    3 C38 1H40 2H40 
CONECT      C8     4 C7   C9   C41  H8  
CONECT      C41    4 C8   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    3 C42  O44  N45 
CONECT      O44    1 C43 
CONECT      N45    3 C43 1H45 2H45 
CONECT      C9     3 N22  C8   C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 N23  C10  C12 
CONECT      C12    4 C11  C13  C46  C47 
CONECT      C46    4 C12 1H46 2H46 3H46 
CONECT      C47    4 C12 1H47 2H47 3H47 
CONECT      C13    4 C12  C14  C48  H13 
CONECT      C48    4 C13  C49 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    3 C49  O51  N52 
CONECT      O51    1 C50 
CONECT      N52    3 C50 1H52 2H52 
CONECT      C14    3 N23  C13  C15 
CONECT      C15    3 C14  C16  C53 
CONECT      C53    4 C15 1H53 2H53 3H53 
CONECT      C16    3 N24  C15  C17 
CONECT      C17    4 C16  C18  C54  C55 
CONECT      C54    4 C17 1H54 2H54 3H54 
CONECT      C55    4 C17  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    3 C56  O58  N59 
CONECT      O58    1 C57 
CONECT      N59    3 C57  C1P  H59 
CONECT      C18    4 C17  C19  C60  H18 
CONECT      C60    4 C18  C61 1H60 2H60 
CONECT      C61    3 C60  O63  N62 
CONECT      O63    1 C61 
CONECT      N62    3 C61 1H62 2H62 
CONECT      C19    3 N24  C1   C18 
CONECT      C1P    4 N59  C2P 1H1P 2H1P 
CONECT      C2P    4 C1P  C3P  O3   H2P 
CONECT      C3P    4 C2P 1H3P 2H3P 3H3P 
CONECT      O3     2 C2P  P   
CONECT      O4     1 P   
CONECT      O5     2 P   5HOP 
CONECT      P      4 O3   O4   O5   O2  
CONECT      O2     2 P    C3R 
CONECT      C3R    4 O2   C2R  C4R  H3R 
CONECT      C2R    4 C3R  C1R  O7R  H2R 
CONECT      O7R    2 C2R 7HOR 
CONECT      C1R    4 C2R  O6R  N1B  H1R 
CONECT      O6R    2 C1R  C4R 
CONECT      C4R    4 C3R  O6R  C5R  H4R 
CONECT      C5R    4 C4R  O8R 1H5R 2H5R 
CONECT      O8R    2 C5R 8HOR 
CONECT      N1B    3 C1R  C2B  C8B 
CONECT      C8B    3 N1B  C7B  C9B 
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  C5M 
CONECT      C5M    4 C5B 1HM5 2HM5 3HM5 
CONECT      C6B    3 C5B  C7B  C6M 
CONECT      C6M    4 C6B 1HM6 2HM6 3HM6 
CONECT      C7B    3 C8B  C6B  H7B 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
CONECT      H3     1 C3  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT      H8     1 C8  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H45    1 N45 
CONECT     2H45    1 N45 
CONECT      H10    1 C10 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H13    1 C13 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H52    1 N52 
CONECT     2H52    1 N52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT      H59    1 N59 
CONECT      H18    1 C18 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H62    1 N62 
CONECT     2H62    1 N62 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT      H2P    1 C2P 
CONECT     1H3P    1 C3P 
CONECT     2H3P    1 C3P 
CONECT     3H3P    1 C3P 
xxCONECT     5HOP    1 O5  
CONECT      H3R    1 C3R 
CONECT      H2R    1 C2R 
CONECT     7HOR    1 O7R 
CONECT      H1R    1 C1R 
CONECT      H4R    1 C4R 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
CONECT     8HOR    1 O8R 
CONECT      H2B    1 C2B 
CONECT      H4B    1 C4B 
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
CONECT     1HM6    1 C6M 
CONECT     2HM6    1 C6M 
CONECT     3HM6    1 C6M 
CONECT      H7B    1 C7B 
END
HET    B12            179
HETNAM     B12 COBALAMIN
FORMUL      B12    C62 H88 N13 O14 CO1 P1

RESIDUE   B13    178
CONECT      O5     1 P   
CONECT      P      4 O5   O2   O3   O4  
CONECT      O4     2 P    HO4 
CONECT      O2     2 P    C3R 
CONECT      C3R    4 O2   C4R  C2R  H3R 
CONECT      C4R    4 C3R  H4R  C5R  O6R 
CONECT      C5R    4 C4R  H1   O8R  H5R 
CONECT      O8R    2 C5R HO8R 
CONECT      O6R    2 C4R  C1R 
CONECT      C1R    4 O6R  N1B  C2R  H1R 
CONECT      N1B    3 C1R  C8B  C2B 
CONECT      C2B    3 N1B  N3B  H2B 
CONECT      N3B    2 C2B  C9B 
CONECT      C9B    3 N3B  C8B  C4B 
CONECT      C4B    3 C9B  C5B  H4B 
CONECT      C5B    3 C4B  C6B  O5B 
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 1H3P 2H3P 3H3P 
CONECT      C1P    4 C2P  N59 1H1P 2H1P 
CONECT      N59    3 C1P  C57 HN59 
CONECT      C57    3 N59  O58  C56 
CONECT      O58    1 C57 
CONECT      C56    4 C57  C55 1H56 2H56 
CONECT      C55    4 C56  C17 1H55 2H55 
CONECT      C17    4 C55  C54  C18  C16 
CONECT      C54    4 C17 1H54 2H54 3H54 
CONECT      C18    4 C17  C60  C19  H18 
CONECT      C60    4 C18  C61 1H60 2H60 
CONECT      C61    3 C60  N62  O63 
CONECT      N62    3 C61 1H62 2H62 
CONECT      O63    1 C61 
CONECT      C19    4 C18  N24  C1   H19 
CONECT      C1     4 C19  C20  C2   N21 
CONECT      C2     4 C1   C25  C26  C3  
CONECT      C3     4 C2   C30  C4   H3  
CONECT      C4     4 C3   N21  C5   H4  
CONECT      C5     3 C4   C6   C35 
CONECT      C35    4 C5  1H35 2H35 3H35 
CONECT      C30    4 C3   C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  N33  O34 
CONECT      N33    3 C32 1H33 2H33 
CONECT      O34    1 C32 
CONECT      C26    4 C2   C27 1H26 2H26 
CONECT      C27    3 C26  N29  O28 
CONECT      N29    3 C27 1H29 2H29 
CONECT      O28    1 C27 
CONECT      C25    4 C2  1H25 2H25 3H25 
CONECT      C20    4 C1  1H20 2H20 3H20 
CONECT      N21    3 C1   C4  CO   
CONECT      N24    3 C19  C16 CO   
CONECT     CO      4 N21  N24  N23  N22 
CONECT      C16    4 C17  N24  C15  H16 
CONECT      C15    3 C16  C53  C14 
CONECT      C53    4 C15 1H53 2H53 3H53 
CONECT      C14    3 C15  C13  N23 
CONECT      N23    3CO    C14  C11 
CONECT      C13    4 C14  C48  C12  H13 
CONECT      C48    4 C13  C49 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    3 C49  O51  N52 
CONECT      N52    3 C50 1H52 2H52 
CONECT      O51    1 C50 
CONECT      C12    4 C13  C47  C11  C46 
CONECT      C46    4 C12 1H46 2H46 3H46 
CONECT      C47    4 C12 1H47 2H47 3H47 
CONECT      C11    4 N23  C12  C10  H11 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  N22  C8  
CONECT      N22    3CO    C9   C6  
CONECT      C8     4 C9   C41  C7   H8  
CONECT      C41    4 C8   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    3 C42  O44  N45 
CONECT      N45    3 C43 1H45 2H45 
CONECT      O44    1 C43 
CONECT      C7     4 C8   C6   C37  C36 
CONECT      C6     3 C5   N22  C7  
CONECT      C36    4 C7  1H36 2H36 3H36 
CONECT      C37    4 C7   C38 1H37 2H37 
CONECT      C38    3 C37  N40  O39 
CONECT      O39    1 C38 
CONECT      N40    3 C38 1H40 2H40 
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     1H3P    1 C3P 
CONECT     2H3P    1 C3P 
CONECT     3H3P    1 C3P 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT     HN59    1 N59 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT      H18    1 C18 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H62    1 N62 
CONECT     2H62    1 N62 
CONECT      H19    1 C19 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H16    1 C16 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT      H13    1 C13 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H52    1 N52 
CONECT     2H52    1 N52 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H8     1 C8  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H45    1 N45 
CONECT     2H45    1 N45 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT      H4R    1 C4R 
CONECT      H1     1 C5R 
END
HET    B13            178
HETNAM     B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE
FORMUL      B13    C60 H88 N13 O15 CO1 P1

RESIDUE   B15     53
CONECT      C1     3 C6   C2   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   S    C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     4 C7   N9  1H8  2H8  
CONECT      C16    3 C15  C14  H16 
CONECT      C10    3 N9   C13  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 1H17 2H17 
CONECT      C19    4 C20  N18 1H19 2H19 
CONECT      C20    3 C19  O3   O5  
CONECT      C21    4 C22  N18 1H21 2H21 
CONECT      C22    3 C21  O4   O6  
CONECT      N1     3 S   1HN1 2HN1 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H11    1 C11 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN9    1 N9  
END
HET    B15             53
HETNAM     B15 [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)
HETNAM   2 B15 CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER
FORMUL      B15    C20 H21 N3 O7 CU1 S1

RESIDUE   B17     54
CONECT      S      4 N    O2   O1   C4  
CONECT      N      3 S   2HN  1HN  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      C1     3 C6   C2   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 2H9  1H9  
CONECT      C10    4 C9   O11 2H10 1H10 
CONECT      O11    2 C10  C12 
CONECT      C12    4 O11  C13 2H12 1H12 
CONECT      C13    4 C12  O14 2H13 1H13 
CONECT      O14    2 C13  C15 
CONECT      C15    4 O14  C8  3H15 2H15 
CONECT      C8     4 C15  N1  2H8  1H8  
CONECT      N1     3 C8   C11  C16 
CONECT      C11    4 N1   C14 2H11 1H11 
CONECT      C14    3 C11  O3   O4  
CONECT      O3     2 C14 CU1  
CONECT      O4     1 C14 
CONECT      C16    4 N1   C17 2H16 1H16 
CONECT      C17    3 C16  O5   O6  
CONECT      O5     2 C17 CU1  
CONECT      O6     1 C17 
CONECT     CU1     2 O3   O5  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
END
HET    B17             54
HETNAM     B17 {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)
HETNAM   2 B17 METHYL]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)
HETNAM   3 B17 -KAPPAO~13~}COPPER
FORMUL      B17    C17 H23 N3 O9 CU1 S1

RESIDUE   B19     44
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C10    4 C11  O4   C12  O3  
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      O3     2 C10  C2  
CONECT      O4     2 C10  C3  
CONECT      C3     4 O4   C4   C2   H3  
CONECT      C4     4 C3   C5   O5   H4  
CONECT      O5     2 C4   C7  
CONECT      C7     4 O5   C8   O6   C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      O6     2 C7   C5  
CONECT      C5     4 C4   O6   C6   H5  
CONECT      C6     4 C5   O2  1H6  2H6  
CONECT      O2     2 C6   C2  
CONECT      C2     4 O3   C3   O2   C1  
CONECT      C1     4 C2   N2  1H1  2H1  
CONECT      N2     3 C1   S1   HN2 
CONECT      S1     4 N2   N1   O8   O7  
CONECT      O7     1 S1  
CONECT      O8     1 S1  
CONECT      N1     3 S1  1HN1 2HN1 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN2    1 N2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    B19             44
HETNAM     B19 N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-
HETNAM   2 B19 3AH-BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}
HETNAM   3 B19 SULFAMIDE
FORMUL      B19    C12 H22 N2 O7 S1

RESIDUE   B1F     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   B    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     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 N1 O2 B1

RESIDUE   B1L     49
CONECT      O1     2 C1   HO1 
CONECT      C1     3 O1   C6   C2  
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   C14  C9   H8  
CONECT      C9     4 C8   C10  O9   H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N13 1H12 2H12 
CONECT      N13    3 C12  C14  H13 
CONECT      C14    4 C8   N13 1H14 2H14 
CONECT      O9     2 C9   C15 
CONECT      C15    3 O9   O15  C16 
CONECT      O15    1 C15 
CONECT      C16    3 C15  C21  C17 
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      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HN8    1 N8  
CONECT      H8     1 C8  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 N13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 O19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
END
HET    B1L             49
HETSYN     B1L BALANOL ANALOG 1
HETNAM     B1L 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-
HETNAM   2 B1L HYDROXYBENZOATE
FORMUL      B1L    C20 H22 N2 O5

RESIDUE   B1M    177
CONECT     CO      4 N21  N22  N23  N24 
CONECT      N21    3CO    C1   C4  
CONECT      N22    3CO    C6   C9  
CONECT      N23    3CO    C11  C14 
CONECT      N24    3CO    C16  C19 
CONECT      C1     4 N21  C2   C19  C20 
CONECT      C20    4 C1  1H20 2H20 3H20 
CONECT      C2     4 C1   C3   C25  C26 
CONECT      C25    4 C2  1H25 2H25 3H25 
CONECT      C26    4 C2   C27 1H26 2H26 
CONECT      C27    3 C26  O28  N29 
CONECT      O28    1 C27 
CONECT      N29    3 C27 1H29 2H29 
CONECT      C3     4 C2   C4   C30  H3  
CONECT      C30    4 C3   C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  O34  N33 
CONECT      O34    1 C32 
CONECT      N33    3 C32 1H33 2H33 
CONECT      C4     3 N21  C3   C5  
CONECT      C5     3 C4   C6   C35 
CONECT      C35    4 C5  1H35 2H35 3H35 
CONECT      C6     3 N22  C5   C7  
CONECT      C7     4 C6   C8   C36  C37 
CONECT      C36    4 C7  1H36 2H36 3H36 
CONECT      C37    4 C7   C38 1H37 2H37 
CONECT      C38    3 C37  O39  N40 
CONECT      O39    1 C38 
CONECT      N40    3 C38 1H40 2H40 
CONECT      C8     4 C7   C9   C41  H8  
CONECT      C41    4 C8   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    3 C42  O44  N45 
CONECT      O44    1 C43 
CONECT      N45    3 C43 1H45 2H45 
CONECT      C9     3 N22  C8   C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 N23  C10  C12 
CONECT      C12    4 C11  C13  C46  C47 
CONECT      C46    4 C12 1H46 2H46 3H46 
CONECT      C47    4 C12 1H47 2H47 3H47 
CONECT      C13    4 C12  C14  C48  H13 
CONECT      C48    4 C13  C49 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    3 C49  O51  N52 
CONECT      O51    1 C50 
CONECT      N52    3 C50 1H52 2H52 
CONECT      C14    3 N23  C13  C15 
CONECT      C15    3 C14  C16  C53 
CONECT      C53    4 C15 1H53 2H53 3H53 
CONECT      C16    3 N24  C15  C17 
CONECT      C17    4 C16  C18  C54  C55 
CONECT      C54    4 C17 1H54 2H54 3H54 
CONECT      C55    4 C17  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    3 C56  O58  N59 
CONECT      O58    1 C57 
CONECT      N59    3 C57  C1P  H59 
CONECT      C18    4 C17  C19  C60  H18 
CONECT      C60    4 C18  C61 1H60 2H60 
CONECT      C61    3 C60  O63  N62 
CONECT      O63    1 C61 
CONECT      N62    3 C61 1H62 2H62 
CONECT      C19    3 N24  C1   C18 
CONECT      C1P    4 N59  C2P 1H1P 2H1P 
CONECT      C2P    4 C1P  C3P  O3   H2P 
CONECT      C3P    4 C2P 1H3P 2H3P 3H3P 
CONECT      O3     2 C2P  P   
CONECT      O4     1 P   
CONECT      O5     2 P   5HOP 
CONECT      P      4 O3   O4   O5   O2  
CONECT      O2     2 P    C3R 
CONECT      C3R    4 O2   C2R  C4R  H3R 
CONECT      C2R    4 C3R  C1R  O7R  H2R 
CONECT      O7R    2 C2R 7HOR 
CONECT      C1R    4 C2R  O6R  N1B  H1R 
CONECT      O6R    2 C1R  C4R 
CONECT      C4R    4 C3R  O6R  C5R  H4R 
CONECT      C5R    4 C4R  O8R 1H5R 2H5R 
CONECT      O8R    2 C5R 8HOR 
CONECT      N1B    3 C1R  C2B  C8B 
CONECT      C8B    3 N1B  C7B  C9B 
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  H6B  C7B 
CONECT      C7B    3 C8B  C6B  H7B 
CONECT      O5M    2 C5B  C5O 
CONECT      C5O    4 O5M 1HO5 2HO5 3HO5 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
CONECT      H3     1 C3  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT      H8     1 C8  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H45    1 N45 
CONECT     2H45    1 N45 
CONECT      H10    1 C10 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H13    1 C13 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H52    1 N52 
CONECT     2H52    1 N52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT      H59    1 N59 
CONECT      H18    1 C18 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H62    1 N62 
CONECT     2H62    1 N62 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT      H2P    1 C2P 
CONECT     1H3P    1 C3P 
CONECT     2H3P    1 C3P 
CONECT     3H3P    1 C3P 
xxCONECT     5HOP    1 O5  
CONECT      H3R    1 C3R 
CONECT      H2R    1 C2R 
CONECT     7HOR    1 O7R 
CONECT      H1R    1 C1R 
CONECT      H4R    1 C4R 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
CONECT     8HOR    1 O8R 
CONECT      H2B    1 C2B 
CONECT      H4B    1 C4B 
CONECT      H7B    1 C7B 
CONECT     1HO5    1 C5O 
CONECT     2HO5    1 C5O 
CONECT     3HO5    1 C5O 
CONECT      H6B    1 C6B 
END
HET    B1M            177
HETSYN     B1M FACTOR IIIM
HETNAM     B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE
FORMUL      B1M    C61 H86 N13 O15 CO1 P1

RESIDUE   B1P     24
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O5*  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 2H5*  C4* 1H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  O1*  H1*  C2* 
CONECT      O1*    2 C1* HO1* 
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT     HO1*    1 O1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    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   B1V     35
CONECT      F27    1 C24 
CONECT      C24    4 F27  C9   F25  F26 
CONECT      F25    1 C24 
CONECT      F26    1 C24 
CONECT      C9     3 C24  C7   N11 
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 1H15 2H15  C16 
CONECT      C16    3 C15  O23  N17 
CONECT      O23    1 C16 
CONECT      N17    3 C16  C22  C18 
CONECT      C18    4 N17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 N17  C21 1H22 2H22 
CONECT      H13    1 O13 
CONECT      H7     1 C7  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
END
HET    B1V             35
HETSYN     B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-
HETSYN   2 B1V (TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE
HETNAM     B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-
HETNAM   2 B1V (TRIFLUOROMETHYL)PYRIMIDIN-4-OL
FORMUL      B1V    C12 H14 N3 O2 F3 S1

RESIDUE   B22     57
CONECT      S      4 C4   O1   O2   N1  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1     3 S   2HN1 1HN1 
CONECT      C1     3 C7   C2   C6  
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  2H7  1H7  
CONECT      C8     4 C7   N9  2H8  1H8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    3 N9   C11  O10 
CONECT      O10    1 C10 
CONECT      C11    3 C10  C16  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  N17  C16 
CONECT      C16    3 C11  C15  H16 
CONECT      N17    3 C15  C18 HN17 
CONECT      C18    3 N17  C19  O18 
CONECT      O18    1 C18 
CONECT      C19    4 C18  N20 2H19 1H19 
CONECT      N20    3 C19  C23  C21 
CONECT      C21    4 N20  C22 2H21 1H21 
CONECT      C22    3 C21  OXA  OXB 
CONECT      OXA    1 C22 
CONECT      OXB    2 C22 CU   
CONECT      C23    4 N20  C24 2H23 1H23 
CONECT      C24    3 C23  OXC  OXD 
CONECT      OXC    1 C24 
CONECT      OXD    2 C24 CU   
CONECT     CU      2 OXB  OXD 
CONECT     HN17    1 N17 
CONECT     2HN1    1 N1  
CONECT     1HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN9    1 N9  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
END
HET    B22             57
HETNAM     B22 [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}
HETNAM   2 B22 AMINO)CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}
HETNAM   3 B22 DIACETATO(2-)-KAPPAO]COPPER
FORMUL      B22    C21 H22 N4 O8 CU1 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  CAP  CAQ 
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 1HAU 2HAU 
CONECT      CBA    4 CAU  OAC  PBC  PBB 
CONECT      PBB    4 CBA  OAE  OAD  OAA 
CONECT      OAD    2 PBB HOAD 
CONECT      OAE    1 PBB 
CONECT      OAA    2 PBB HOAA 
CONECT      PBC    4 CBA  OAF  OAB  OAG 
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     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     HOAD    1 OAD 
CONECT     HOAA    1 OAA 
CONECT     HOAG    1 OAG 
CONECT     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-
HETSYN   2 B28 DIYL]BIS(PHOSPHONIC ACID)
HETNAM     B28 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-
HETNAM   2 B28 ETHYL)-PHOSPHONIC ACID
FORMUL      B28    C20 H20 O7 P2

RESIDUE   B29     48
CONECT      CAY    3 CAX  CAP  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  CAM  CAR 
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 1HAS 2HAS 
CONECT      CBB    4 CAS  PBC  PBD  OAC 
CONECT      PBC    4 CBB  OAD  OAA  OAE 
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     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     HOAE    1 OAE 
CONECT     HOAA    1 OAA 
CONECT     HOAG    1 OAG 
CONECT     HOAB    1 OAB 
CONECT     HOAC    1 OAC 
END
HET    B29             48
HETSYN     B29 [2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,
HETSYN   2 B29 1-DIYL]BIS(PHOSPHONIC ACID)
HETNAM     B29 [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-
HETNAM   2 B29 ETHYL]-PHOSPHONIC ACID
FORMUL      B29    C20 H18 O8 P2

RESIDUE   B2A     14
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   B    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      B      3 CA   O1   O2  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    B2A             14
HETNAM     B2A ALANINE BORONIC ACID
FORMUL      B2A    C2 H8 N1 O2 B1

RESIDUE   B2F     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   B    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     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 N1 O2 B1

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 1H6A 2H6A 
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  H1B  O5B 
CONECT      C2B    4 C1B  C3B  HD   O2B 
CONECT      C3B    4 C2B  C4B  HE   O3B 
CONECT      C4B    4 C3B  C5B  HF   O4B 
CONECT      C5B    4 C4B  C6B  H5B  O5B 
CONECT      C6B    4 C5B 1H6B 2H6B  O6B 
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      O1A    2 C1A  HA  
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      HA     1 O1A 
CONECT      H3A    1 C3A 
CONECT      HB     1 O2A 
CONECT      H4A    1 C4A 
CONECT      HC     1 O3A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H6A    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H5B    1 C5B 
CONECT      H2B    1 O2B 
CONECT      HD     1 C2B 
CONECT      H3B    1 O3B 
CONECT      HE     1 C3B 
CONECT      H4B    1 O4B 
CONECT      HF     1 C4B 
CONECT      H6B    1 O6B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
END
HET    B2G             45
HETSYN     B2G BETA-1,4-GALACTOBIOSIDE
HETNAM     B2G GALACTOBIOSE
FORMUL      B2G    C12 H22 O11

RESIDUE   B2I     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   B    HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB   CD1 1HG1 2HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CD1    4 CG1 1HD1 2HD1 3HD1 
CONECT      B      3 CA   O1   O2  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    B2I             23
HETNAM     B2I ISOLEUCINE BORONIC ACID
FORMUL      B2I    C5 H14 N1 O2 B1

RESIDUE   B2V     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   B    HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      B      3 CA   O1   O2  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    B2V             20
HETNAM     B2V VALINE BORONIC ACID
FORMUL      B2V    C4 H12 N1 O2 B1

RESIDUE   B30     40
CONECT      S      4 C4   O1   O2   N1  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1     3 S   2HN1 1HN1 
CONECT      C1     3 C7   C6   C2  
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   N8   O7  
CONECT      O7     1 C7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     4 N8   C10 2H9  1H9  
CONECT      C10    4 C9   N11 2H10 1H10 
CONECT      N11    3 C10  C12  C14 
CONECT      C12    4 N11  C13 2H12 1H12 
CONECT      C13    3 C12  OXB  OXA 
CONECT      OXA    1 C13 
CONECT      OXB    2 C13 CU   
CONECT      C14    4 N11  C15 2H14 1H14 
CONECT      C15    3 C14  OXC  OXD 
CONECT      OXC    2 C15 CU   
CONECT      OXD    1 C15 
CONECT     CU      2 OXB  OXC 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    B30             40
HETNAM     B30 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)
HETNAM   2 B30 IMINO]DIACETATO(2-)-KAPPAO}COPPER
FORMUL      B30    C13 H15 N3 O7 S1 CU1

RESIDUE   B33     41
CONECT      C10    4 N11  C9  1H10 2H10 
CONECT      C12    4 C13  N11 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   N3  1H2  2H2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     4 N7   C9  1H8  2H8  
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      N11    3 C10  C12 HN11 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN3    1 N3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN7    1 N7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     HN11    1 N11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    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   B3A     16
CONECT      CG     4 CB  1HG  2HG  3HG  
CONECT      CB     4 CG   N    CA   HB  
CONECT      N      3 CB  1HN  2HN  
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
CONECT      HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HXT    1 OXT 
END
HET    B3A             16
HETNAM     B3A (3S)-3-AMINOBUTANOIC ACID
FORMUL      B3A    C4 H9 N1 O2

RESIDUE   B3D     19
CONECT      OE1    2 CD  HOE1 
CONECT      CD     3 OE1  OE2  CG  
CONECT      OE2    1 CD  
CONECT      CG     4 CD   CB  1HG  2HG  
CONECT      CB     4 CG   N    CA   HB  
CONECT      N      3 CB  1HN  2HN  
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     HOE1    1 OE1 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HXT    1 OXT 
END
HET    B3D             19
HETNAM     B3D 3-AMINOPENTANEDIOIC ACID
FORMUL      B3D    C5 H9 N1 O4

RESIDUE   B3E     22
CONECT      N      3 CB  1HN  2HN  
CONECT      CB     4 N    CG   CA   HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     3 CD   OF2  OF1 
CONECT      OF2    1 CE  
CONECT      OF1    2 CE  HOF1 
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
xxCONECT     HOF1    1 OF1 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HXT    1 OXT 
END
HET    B3E             22
HETNAM     B3E (3S)-3-AMINOHEXANEDIOIC ACID
FORMUL      B3E    C6 H11 N1 O4

RESIDUE   B3H     51
CONECT      O11    1 C11 
CONECT      C11    3 O11  C12  O41 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      O21    1 C21 
CONECT      C21    3 O21  C22  O42 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C41    4 O41  C42 1H41 2H41 
CONECT      O41    2 C11  C41 
CONECT      C42    4 C41  O42  C43  H42 
CONECT      O42    2 C21  C42 
CONECT      C43    4 C42  O43 1H43 2H43 
CONECT      O43    2 C43 HO43 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    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      H4     1 C4  
CONECT      HO2    1 O2  
END
HET    B3I             15
HETNAM     B3I 2,3,5-TRIIODOBENZOIC ACID
FORMUL      B3I    C7 H3 O2 I3

RESIDUE   B3K     27
CONECT      N      3 CB  1HN  2HN  
CONECT      CB     4 N    CG   CA   HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   CF  1HE  2HE  
CONECT      CF     4 CE   NZ  1HF  2HF  
CONECT      NZ     3 CF  1HNZ 2HNZ 
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HNZ    1 NZ  
CONECT     2HNZ    1 NZ  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HXT    1 OXT 
END
HET    B3K             27
HETNAM     B3K (3S)-3,7-DIAMINOHEPTANOIC ACID
FORMUL      B3K    C7 H16 N2 O2

RESIDUE   B3N     47
CONECT      O23    1 C13 
CONECT      C13    3 O23  C14  N12 
CONECT      C14    3 C13  C19  C15 
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 1H22 2H22 3H22 
CONECT      C21    4 N20 1H21 2H21 3H21 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C14  C18  H19 
CONECT      N12    3 C13  C10  H12 
CONECT      C10    4 N12  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C1  1H5  2H5  
CONECT      C1     4 C5   O2   N3   H1  
CONECT      O2     2 C1   HO2 
CONECT      N3     2 C1   O4  
CONECT      O4     1 N3  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 N12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H1     1 C1  
CONECT      HO2    1 O2  
END
HET    B3N             47
HETNAM     B3N 4-DIMETHYLAMINO-N-(6-HYDROXYCARBAMOYETHYL)BENZAMIDE-N-
HETNAM   2 B3N HYDROXY-7-(4-DIMETHYLA MINOBENZOYL)AMINOHEPTANAMIDE
FORMUL      B3N    C16 H25 N3 O3

RESIDUE   B3P     45
CONECT      C1     4 C2   C3  1H1  2H1  
CONECT      C2     4 C1   N2  1H2  2H2  
CONECT      C3     4 C1   N1  1H3  2H3  
CONECT      N1     3 C3   C4   HN1 
CONECT      C4     4 N1   C5   C6   C7  
CONECT      C5     4 C4   O4  1H5  2H5  
CONECT      C6     4 C4   O5  1H6  2H6  
CONECT      C7     4 C4   O6  1H7  2H7  
CONECT      N2     3 C2   C8   HN2 
CONECT      C8     4 N2   C9   C10  C11 
CONECT      C9     4 C8   O1  1H9  2H9  
CONECT      C10    4 C8   O2  1H10 2H10 
CONECT      C11    4 C8   O3  1H11 2H11 
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      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN1    1 N1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN2    1 N2  
CONECT      HO2    1 O2  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
END
HET    B3P             45
HETNAM     B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-
HETNAM   2 B3P PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
FORMUL      B3P    C11 H26 N2 O6

RESIDUE   B3S     17
CONECT      N      3 CB  1HN  2HN  
CONECT      OD     2 CG   HOD 
CONECT      CG     4 OD   CB  1HG  2HG  
CONECT      CB     4 N    CG   CA   HB  
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HOD    1 OD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HB     1 CB  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HXT    1 OXT 
END
HET    B3S             17
HETNAM     B3S (3R)-3-AMINO-4-HYDROXYBUTANOIC ACID
FORMUL      B3S    C4 H9 N1 O3

RESIDUE   B3X     20
CONECT      OE1    1 CD  
CONECT      CD     3 OE1  NE2  CG  
CONECT      NE2    3 CD  1HE2 2HE2 
CONECT      CG     4 CD   CB  1HG  2HG  
CONECT      CB     4 CG   N    CA   HB  
CONECT      N      3 CB  1HN  2HN  
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HE2    1 NE2 
CONECT     2HE2    1 NE2 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      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  1HA  2HA  
CONECT      CB     4 CA   CG   N    HB  
CONECT      N      3 CB  1HN  2HN  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   CE2  CE1 
CONECT      CE2    3 CD   CF2  HE2 
CONECT      CF2    3 CE2  CZ   HF2 
CONECT      CZ     3 CF2  CF1  OH  
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     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HG     1 CG  
CONECT     2HG     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   B4G     64
CONECT      O1     2 C1A  H1  
CONECT      O2     2 C2A  H2  
CONECT      O3     2 C3A  H3  
CONECT      O4     2 CJ1  C4A 
CONECT      O5     2 C1A  C5A 
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 1HJ6 2HJ6 
CONECT      OJ5    2 CJ1  CJ5 
CONECT      OJ2    2 CJ2  HA  
CONECT      OJ3    2 CJ3  HB  
CONECT      OJ4    2 CJ4  CQ1 
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 1HQ6 2HQ6 
CONECT      OQ5    2 CQ1  CQ5 
CONECT      OQ2    2 CQ2  HC  
CONECT      OQ3    2 CQ3  HD  
CONECT      OQ4    2 CQ4  HE  
CONECT      OQ6    2 CQ6  HQ6 
CONECT      C1A    4 O1   O5   C2A  H1A 
CONECT      C2A    4 O2   C1A  C3A  H2A 
CONECT      C3A    4 O3   C2A  C4A  H3A 
CONECT      C4A    4 O4   C3A  C5A  H4A 
CONECT      C5A    4 O5   C4A  C6A  H5A 
CONECT      C6A    2 C5A  O6  
CONECT      O6     2 C6A  H6  
CONECT      H1     1 O1  
CONECT      H1A    1 C1A 
CONECT      H2     1 O2  
CONECT      H2A    1 C2A 
CONECT      H3     1 O3  
CONECT      H3A    1 C3A 
CONECT      HJ1    1 CJ1 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT      H6     1 O6  
CONECT      HJ2    1 CJ2 
CONECT      HJ3    1 CJ3 
CONECT      HA     1 OJ2 
CONECT      HJ4    1 CJ4 
CONECT      HB     1 OJ3 
CONECT      HJ5    1 CJ5 
CONECT     1HJ6    1 CJ6 
CONECT     2HJ6    1 CJ6 
CONECT      HJ6    1 OJ6 
CONECT      HQ1    1 CQ1 
CONECT      HQ2    1 CQ2 
CONECT      HQ3    1 CQ3 
CONECT      HC     1 OQ2 
CONECT      HQ4    1 CQ4 
CONECT      HD     1 OQ3 
CONECT      HQ5    1 CQ5 
CONECT      HE     1 OQ4 
CONECT     1HQ6    1 CQ6 
CONECT     2HQ6    1 CQ6 
CONECT      HQ6    1 OQ6 
END
HET    B4G             64
HETSYN     B4G BETA-1,4-GALACTOTRIOSIDE
HETNAM     B4G GALACTOTRIOSE
FORMUL      B4G    C18 H30 O16

RESIDUE   B4P     81
CONECT      PA     4AO5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O3G  O1G  O2G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG   PD  
CONECT      PD     4 O3G  O1D  O2D BO5* 
CONECT      O1D    1 PD  
CONECT      O2D    2 PD  2HOD 
CONECT     AO5*    2 PA  AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     BO5*    2 PD  BC5* 
CONECT     BC5*    4BO5* BC4* BH51 BH52 
CONECT     BC4*    4BC5* BO4* BC3* BH4* 
CONECT     BO4*    2BC4* BC1* 
CONECT     BC3*    4BC4* BO3* BC2* BH3* 
CONECT     BO3*    2BC3* BHO3 
CONECT     BC2*    4BC3* BO2* BC1* BH2* 
CONECT     BO2*    2BC2* BHO2 
CONECT     BC1*    4BO4* BC2* BN9  BH1* 
CONECT     BN9     3BC1* BC8  BC4  
CONECT     BC8     3BN9  BN7  BH8  
CONECT     BN7     2BC8  BC5  
CONECT     BC5     3BN7  BC6  BC4  
CONECT     BC6     3BC5  BN6  BN1  
CONECT     BN6     3BC6  BH61 BH62 
CONECT     BN1     2BC6  BC2  
CONECT     BC2     3BN1  BN3  BH2  
CONECT     BN3     2BC2  BC4  
CONECT     BC4     3BN9  BC5  BN3  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     2HOD    1 O2D 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     BH51    1BC5* 
CONECT     BH52    1BC5* 
CONECT     BH4*    1BC4* 
CONECT     BH3*    1BC3* 
CONECT     BHO3    1BO3* 
CONECT     BH2*    1BC2* 
CONECT     BHO2    1BO2* 
CONECT     BH1*    1BC1* 
CONECT     BH8     1BC8  
CONECT     BH61    1BN6  
CONECT     BH62    1BN6  
CONECT     BH2     1BC2  
END
HET    B4P             81
HETNAM     B4P BIS(ADENOSINE)-5'-TETRAPHOSPHATE
FORMUL      B4P    C20 H28 N10 O19 P4

RESIDUE   B75     60
CONECT      CAX    3 CBG  CBE  HAX 
CONECT      CBG    3 CAX  CBF  CAT 
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  NAZ  OAD  OAC 
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  CAP  CAV 
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 1HAY 2HAY 
CONECT      CBH    4 CAY  OAE  PBJ  PBI 
CONECT      PBI    4 CBH  OAF  OAA  OAG 
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     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     HOAG    1 OAG 
CONECT     HOAA    1 OAA 
CONECT     HOAI    1 OAI 
CONECT     HOAB    1 OAB 
CONECT     HOAE    1 OAE 
END
HET    B75             60
HETSYN     B75 (1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-
HETSYN   2 B75 3-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  CAP  CAS 
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 1HAU 2HAU 
CONECT      CBB    4 CAU  PBC  OAC  PBD 
CONECT      PBC    4 CBB  OAE  OAA  OAD 
CONECT      OAD    2 PBC HOAD 
CONECT      OAE    1 PBC 
CONECT      OAA    2 PBC HOAA 
CONECT      PBD    4 CBB  OAG  OAB  OAF 
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     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     HOAD    1 OAD 
CONECT     HOAA    1 OAA 
CONECT     HOAF    1 OAF 
CONECT     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,
HETNAM   2 B76 1-DIYL]BIS(PHOSPHONIC ACID)
FORMUL      B76    C20 H20 O8 P2

RESIDUE   B7G     45
CONECT      C5     4 O5   C4   C6  1H5  
CONECT      O5     2 C5   C1  
CONECT      C1     4 O5   C2   O1  1H1  
CONECT      C2     4 C1   C3   O2  1H2  
CONECT      C3     4 C2   C4   O3  1H3  
CONECT      C4     4 C5   C3   O4  1H4  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O1     2 C1   C7  
CONECT      C7     4 O1   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O6     2 C6   HO6 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
END
HET    B7G             45
HETNAM     B7G HEPTYL-BETA-D-GLUCOPYRANOSIDE
FORMUL      B7G    C13 H26 O6

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   C7   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C66 
CONECT      C7     3 C4   N8   O7  
CONECT      O7     1 C7  
CONECT      N8     3 C7   C8   HN8 
CONECT      C8     4 N8   C14  C9   H8  
CONECT      C9     4 C8   O9   H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  N13 
CONECT      N13    3 C12  H13  C14 
CONECT      O9     2 C9   C15 
CONECT      C14    4 C8   N13 1H14 2H14 
CONECT      C15    3 O9   C16  O15 
CONECT      O15    1 C15 
CONECT      C16    3 C15  C21  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C22  C20 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C16  C20  H21 
CONECT      C22    3 C19  C23  O22 
CONECT      O22    1 C22 
CONECT      C23    3 C22  C29  C24 
CONECT      C24    3 C23  H24  C26 
CONECT      C26    3 C24  O26  C27 
CONECT      O26    2 C26  C30 
CONECT      C27    3 C26  H27  C28 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C23  C28  O29 
CONECT      O29    2 C29  H29 
CONECT      C66    4 C6   H66  C72  C71 
CONECT      C71    4 C66 1H71 2H71  C81 
CONECT      C72    4 C66 1H72 2H72 3H72 
CONECT      C81    4 C71 1H81 2H81 3H81 
CONECT      C30    4 O26 1H30 2H30 3H30 
CONECT      H29    1 O29 
CONECT      H24    1 C24 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 N13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H8     1 C8  
CONECT      HN8    1 N8  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT      H66    1 C66 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     3H72    1 C72 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     3H81    1 C81 
END
HET    B8L             77
HETSYN     B8L BALANOL ANALOG 8
HETNAM     B8L 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-
HETNAM   2 B8L (2-HYDROXY-5-METHOXYBENZOYL)BENZOATE
FORMUL      B8L    C32 H36 N2 O7

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 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 C16 1H19 2H19 3H19 
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 1H25 2H25 3H25 
CONECT      O41    2 C6   C42 
CONECT      C42    4 O41  C43 1H42 2H42 
CONECT      C43    4 C42  N44 1H43 2H43 
CONECT      N44    3 C43  C45  C49 
CONECT      C45    4 N44  C46 1H45 2H45 
CONECT      C46    4 C45  O47 1H46 2H46 
CONECT      O47    2 C46  C48 
CONECT      C48    4 O47  C49 1H48 2H48 
CONECT      C49    4 N44  C48 1H49 2H49 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H2     1 N2  
CONECT      H9     1 N9  
CONECT      H14    1 C14 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    B96             76
HETNAM     B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-
HETNAM   2 B96 MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
FORMUL      B96    C31 H37 N5 O3

RESIDUE   B9A    114
CONECT     AC1     3AC2  AC13 AH1  
CONECT     AC2     3AC1  AC3  AH2  
CONECT     AC3     3AC2  AC4  AH3  
CONECT     AC4     3AC3  AC14  C28 
CONECT     AC5     3AC6  AC11 AH5  
CONECT     AC6     3AC5  AC7  AH6  
CONECT     AC7     3AC6  AC8  AH7  
CONECT     AC8     3AC7  AC12 AH8  
CONECT     AC9     3AC12 AC13 AN9  
CONECT     AN9     3AC9   C15 AH9  
CONECT     AN10    2AC11 AC14 
CONECT     AC11    3AC5  AN10 AC12 
CONECT     AC12    3AC8  AC9  AC11 
CONECT     AC13    3AC1  AC9  AC14 
CONECT     AC14    3AC4  AN10 AC13 
CONECT      C15    4AN9   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  N18 1H17 2H17 
CONECT      N18    3 C17  C19  H18 
CONECT      C19    4 N18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  N23 1H22 2H22 
CONECT      N23    3 C22  C24  H23 
CONECT      C24    4 N23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 BN9  1H26 2H26 
CONECT      C28    4AC4   S29 1H28 2H28 
CONECT      S29    2 C28  C30 
CONECT      C30    4 S29  C31 1H30 2H30 
CONECT      C31    4 C30  N32 1H31 2H31 
CONECT      N32    3 C31  C33  H32 
CONECT      C33    3 N32  O34  C35 
CONECT      O34    1 C33 
CONECT      C35    4 C33  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    3 C36  O38  N39 
CONECT      O38    1 C37 
CONECT      N39    3 C37  C40  H39 
CONECT      C40    4 N39  C41 1H40 2H40 
CONECT      C41    4 C40  S42 1H41 2H41 
CONECT      S42    2 C41  C43 
CONECT      C43    4 S42 BC5  1H43 2H43 
CONECT     BC1     3BC2  BC13 BH1  
CONECT     BC2     3BC1  BC3  BH2  
CONECT     BC3     3BC2  BC4  BH3  
CONECT     BC4     3BC3  BC14 BH4  
CONECT     BC5     3 C43 BC6  BC11 
CONECT     BC6     3BC5  BC7  BH6  
CONECT     BC7     3BC6  BC8  BH7  
CONECT     BC8     3BC7  BC12 BH8  
CONECT     BC9     3BC12 BC13 BN9  
CONECT     BN10    2BC11 BC14 
CONECT     BC11    3BC5  BN10 BC12 
CONECT     BC12    3BC8  BC9  BC11 
CONECT     BC13    3BC1  BC9  BC14 
CONECT     BC14    3BC4  BN10 BC13 
CONECT     BN9     3 C26 BC9  BH9  
CONECT     AH1     1AC1  
CONECT     AH2     1AC2  
CONECT     AH3     1AC3  
CONECT     AH5     1AC5  
CONECT     AH6     1AC6  
CONECT     AH7     1AC7  
CONECT     AH8     1AC8  
CONECT     AH9     1AN9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 N23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 N32 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H39    1 N39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     BH1     1BC1  
CONECT     BH2     1BC2  
CONECT     BH3     1BC3  
CONECT     BH4     1BC4  
CONECT     BH6     1BC6  
CONECT     BH7     1BC7  
CONECT     BH8     1BC8  
CONECT     BH9     1BN9  
END
HET    B9A            114
HETNAM     B9A MACROCYCLIC-BIS-9-AMINO-ACRIDINE
FORMUL      B9A    C46 H56 N8 O2 S2

RESIDUE   BA       1
CONECT     BA      0
END
HET    BA               1
HETNAM     BA  BARIUM ION
FORMUL      BA     BA1 2+

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  1H2  2H2  
CONECT      C3     4 N1'  C2   C4   H3  
CONECT      C4     4 C3   C5  2O1A  H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 N1   C6  1H7  2H7  
CONECT     2O1A    2 C4   C1" 
CONECT      C1"    32O1A 2O1B  C2" 
CONECT     2O1B    1 C1" 
CONECT      C2"    3 C1"  C3"  C7" 
CONECT      C3"    3 C2"  C4"  H3" 
CONECT      C4"    3 C3"  O4"  C5" 
CONECT      O4"    2 C4" "HO4 
CONECT      C5"    3 C4"  C6"  C8" 
CONECT      C6"    3 C5"  O6"  C7" 
CONECT      O6"    2 C6" "HO6 
CONECT      C7"    3 C2"  C6"  H7" 
CONECT      C8"    3 C5"  O8"  C9" 
CONECT      O8"    1 C8" 
CONECT      C9"    3 C8" 2C10 2C14 
CONECT     2C10    3 C9" 2O10 2C11 
CONECT     2O10    22C10 AH2O 
CONECT     2C11    32C10 2C12 2H11 
CONECT     2C12    32C11 2C13 2H12 
CONECT     2C13    32C12 2C14 2H13 
CONECT     2C14    3 C9" 2C13 2C15 
CONECT     2C15    32C14 2O15 2O16 
CONECT     2O15    22C15 FH2O 
CONECT     2O16    12C15 
CONECT     'HO5    1 O5' 
CONECT     'HN1    1 N1' 
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     "HO4    1 O4" 
CONECT     "HO6    1 O6" 
CONECT     AH2O    12O10 
CONECT     FH2O    12O15 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H6'    1 C6' 
CONECT      H7'    1 C7' 
CONECT      H3"    1 C3" 
CONECT      H7"    1 C7" 
CONECT     2H11    12C11 
CONECT     2H12    12C12 
CONECT     2H13    12C13 
END
HET    BA1             66
HETNAM     BA1 BALANOL
FORMUL      BA1    C28 H26 N2 O10

RESIDUE   BA3     76
CONECT      N9A    3 C1B  C8A  C4A 
CONECT      C8A    3 N9A  H8A  N7A 
CONECT      N7A    2 C8A  C5A 
CONECT      C5A    3 N7A  C4A  C6A 
CONECT      C6A    3 C5A  N1A  N6A 
CONECT      N6A    3 C6A 1H6A 2H6A 
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 PE   C5B 
CONECT      C5B    4 O5B 1H5B 2H5B  C4B 
CONECT      C4B    4 C5B  H4B  O4B  C3B 
CONECT      O4B    2 C4B  C1B 
CONECT      C3B    4 C4B  C2B  H3B  O3B 
CONECT      O3B    2 C3B  H3  
CONECT      C2B    4 C3B  C1B  H2B  O2B 
CONECT      O2B    2 C2B  H2  
CONECT      C1B    4 N9A  O4B  C2B  H1B 
CONECT      PE     4 O5B  O3E  O1E  O2E 
CONECT      O1E    1 PE  
CONECT      O2E    2 PE   H2E 
CONECT      O3E    2 PE   PF  
CONECT      PF     4 O3E  O3F  O1F  O2F 
CONECT      O1F    1 PF  
CONECT      O2F    2 PF   H2F 
CONECT      O3F    2 PF   PG  
CONECT      PG     4 O3F  O5D  O1G  O2G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG   H2G 
CONECT      O5D    2 PG   C5D 
CONECT      C5D    4 O5D  C4D 1H5D 2H5D 
CONECT      C4D    4 C5D  O4D  H4D  C3D 
CONECT      O4D    2 C4D  C1D 
CONECT      C3D    4 C4D  C2D  H3D  O3D 
CONECT      O3D    2 C3D  H4  
CONECT      C2D    4 C3D  O2D  H1   C1D 
CONECT      O2D    2 C2D  H2D 
CONECT      C1D    4 O4D  C2D  H1D  N9G 
CONECT      N9G    3 C1D  C8G  C4G 
CONECT      C8G    3 N9G  H8G  N7G 
CONECT      N7G    2 C8G  C5G 
CONECT      C5G    3 N7G  C4G  C6G 
CONECT      C6G    3 C5G  N1G  N6G 
CONECT      N6G    3 C6G 1H6G 2H6G 
CONECT      N1G    2 C6G  C2G 
CONECT      C2G    3 N1G  N3G  H5  
CONECT      N3G    2 C2G  C4G 
CONECT      C4G    3 N9G  C5G  N3G 
CONECT      H2D    1 O2D 
CONECT      H1     1 C2D 
CONECT      H1D    1 C1D 
CONECT      H4D    1 C4D 
CONECT     1H5D    1 C5D 
CONECT     2H5D    1 C5D 
xxCONECT      H2G    1 O2G 
xxCONECT      H2F    1 O2F 
xxCONECT      H2E    1 O2E 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT      H4B    1 C4B 
CONECT      H1B    1 C1B 
CONECT      H8A    1 C8A 
CONECT      H2A    1 C2A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2B    1 C2B 
CONECT      H2     1 O2B 
CONECT      H3B    1 C3B 
CONECT      H3     1 O3B 
CONECT      H3D    1 C3D 
CONECT      H4     1 O3D 
CONECT      H8G    1 C8G 
CONECT      H5     1 C2G 
CONECT     1H6G    1 N6G 
CONECT     2H6G    1 N6G 
END
HET    BA3             76
HETNAM     BA3 BIS(ADENOSINE)-5'-TRIPHOSPHATE
FORMUL      BA3    C20 H27 N10 O16 P3

RESIDUE   BAA     39
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      C1     3 N3   O1   CA1 
CONECT      O1     1 C1  
CONECT      CA1    4 C1   CB1  N1   HA1 
CONECT      CB1    4 CA1 1HB1 2HB1 3HB1 
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 1HB2 2HB2 3HB2 
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  1H41 2H41 3H41 
CONECT      C42    4 C4  1H42 2H42 3H42 
CONECT      C43    4 C4  1H43 2H43 3H43 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT      HN1    1 N1  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT      HN2    1 N2  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    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 N3   N4   C9  
CONECT      C9     4 C8   C8' 1H9  2H9  
CONECT      N1     3 C7  1HN1 2HN1 
CONECT      N2     3 C7  1HN2 2HN2 
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' 1H1' 2H1' 
CONECT      N2'    3 C7' 1H2' 2H2' 
CONECT      N3'    3 C4'  C8' 'HN3 
CONECT      N4'    3 C5'  C8' 'HN4 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN4    1 N4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1H2'    1 N2' 
CONECT     2H2'    1 N2' 
CONECT     'HN3    1 N3' 
CONECT     'HN4    1 N4' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H6'    1 C6' 
END
HET    BAB             44
HETNAM     BAB BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
FORMUL      BAB    C17 H19 N8 2+

RESIDUE   BAC     19
CONECT      C1     3 O1   N2   H1  
CONECT      O1     1 C1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     4 N2   C4  1H3  2H3  
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     1H3     1 C3  
CONECT     2H3     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 N1 O1 I1

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 1HB1 2HB1 3HB1 
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 1HB2 2HB2 3HB2 
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  1H41 2H41 3H41 
CONECT      C42    4 C4  1H42 2H42 3H42 
CONECT      C43    4 C4  1H43 2H43 3H43 
CONECT      HN3    1 N3  
CONECT      H1     1 C1  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT      HN1    1 N1  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT      HN2    1 N2  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    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   N16  C10 
CONECT      C10    3 C8   C12  C11 
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  1H18 2H18 
CONECT      O2     2 C1   HO2 
CONECT      C3     4 C17  C4  1H3  2H3  
CONECT      C4     4 C3   CD  1H4  2H4  
CONECT      CD     4 C4   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH2  NH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      NH1    2 CZ   HH1 
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT      HH1    1 NH1 
CONECT      H16    1 N16 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H11    1 C11 
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   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   C9  
CONECT      C9     4 C8   C8'  O91  O92 
CONECT      N1     3 C7  1HN1 2HN1 
CONECT      N2     3 C7  1HN2 2HN2 
CONECT      N3     2 C4   C8  
CONECT      N4     3 C5   C8   HN4 
CONECT      C1'    3 C2'  C6'  C7' 
CONECT      C2'    3 C1' 'HC2  C3' 
CONECT      C3'    3 C2' 'HC3  C4' 
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' 1H1' 2H1' 
CONECT      N2'    3 C7' 1H2' 2H2' 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN4    1 N4  
CONECT     'HC2    1 C2' 
CONECT     'HC3    1 C3' 
CONECT     'HC6    1 C6' 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1H2'    1 N2' 
CONECT     2H2'    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     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      C8     3 N3   N4   C9  
CONECT      C9     4 C8   C8' 1H9  2H9  
CONECT      N1     3 C7  1HH1 2HH1 
CONECT      N2     3 C7  1HH2 2HH2 
CONECT      N3     3 C4   C8   HN3 
CONECT      N4     3 C5   C8   HN4 
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     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    1 N2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      HN4    1 N4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H6'    1 C6' 
CONECT     'HN3    1 N3' 
END
HET    BAI             38
HETSYN     BAI HEMI-BABIM
HETNAM     BAI (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE
FORMUL      BAI    C16 H16 N6 1+

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 N3   N4   C9  
CONECT      C9     3 C8   C8'  O9  
CONECT      N1     3 C7  1HH1 2HH1 
CONECT      N2     3 C7  1HH2 2HH2 
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' 1H1' 2H1' 
CONECT      N2'    3 C7' 1H2' 2H2' 
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     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    1 N2  
CONECT      HN4    1 N4  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H6'    1 C6' 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1H2'    1 N2' 
CONECT     2H2'    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  1HN  2HN  
CONECT      CB     4 N    CA  1HB  2HB  
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      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  1HC2 
CONECT      C3     3 C2   C4  1HC3 
CONECT      C4     3 C3   C5  1HC4 
CONECT      C5     3 C4   C6  1HC5 
CONECT      C6     3 C1   C5  1HC6 
CONECT      C      3 C1   N1   N2  
CONECT      N1     3 C   1HN1 2HN1 
CONECT      N2     3 C   1HN2 2HN2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     1HC6    1 C6  
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 6H   7H   
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 3H2  4H2  5H2  
CONECT      C3     3 CA3  O3   N4  
CONECT      O3     1 C3  
CONECT      N4     3 C3   CA4  H28 
CONECT      CA4    4 N4   C4  9H2  9H3  
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     6H      1 CB2 
CONECT     7H      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     3H2     1 CB3 
CONECT     4H2     1 CB3 
CONECT     5H2     1 CB3 
CONECT      H28    1 N4  
CONECT     9H2     1 CA4 
CONECT     9H3     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  1HN2 2HN2 
CONECT      N3     2 C4   C8  
CONECT      N4     3 C5   HN4  C8  
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' 1H2' 2H2' 
CONECT      N3'    2 C4'  C8' 
CONECT      N4'    3 C5' 'HN4  C8' 
CONECT      C8'    3 N3'  N4'  C9  
CONECT      C9     3 C8   C8'  O9  
CONECT      O9     1 C9  
CONECT      H1'    1 N1' 
CONECT     1H2'    1 N2' 
CONECT     2H2'    1 N2' 
CONECT     'HN4    1 N4' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H6'    1 C6' 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
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   C2'  O1'  H1' 
CONECT      O1'    2 C1'  HO1 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2'  HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3'  HO3 
CONECT      C4'    4 C6   C3' 1H4' 2H4' 
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     1H4'    1 C4' 
CONECT     2H4'    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   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  1H3  2H3  
CONECT      C4     4 C'   C5   O1   H4  
CONECT      C5     4 C3   C4   O'   H5  
CONECT      C6     4 C2   C7  1H6  2H6  
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO1    1 O1  
xxCONECT      HO3    1 O3  
xxCONECT      HO5    1 O5  
END
HET    BAR             28
HETNAM     BAR 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-
HETNAM   2 BAR DICARBOXYLIC ACID
FORMUL      BAR    C10 H12 O6

RESIDUE   BAS     25
CONECT      C1     3 O1   N2  1HC1 
CONECT      O1     1 C1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     4 N2   C31  C4   HC3 
CONECT      C31    4 C3   C32 1H31 2H31 
CONECT      C32    4 C31 1H32 2H32 3H32 
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     1HC1    1 C1  
CONECT      HN2    1 N2  
CONECT      HC3    1 C3  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    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  1H3  2H3  
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 1H9  2H9  
CONECT      C10    4 C9   C11  C12  H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C13    3 C8   N2   O3  
CONECT      C14    4 C15  C17  N2   H14 
CONECT      C15    3 C14  N3   O4  
CONECT      C16    4 N3  1H16 2H16 3H16 
CONECT      C17    4 C14  C18 1H17 2H17 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    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-
HETNAM   2 BAT THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-
HETNAM   3 BAT METHYLAMIDE
FORMUL      BAT    C23 H31 N3 O4 S2

RESIDUE   BAU     36
CONECT      OAC    2 CAJ  HAC 
CONECT      CAJ    4 OAC  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  OAO 1HAK 2HAK 
CONECT      OAO    2 CAK  CAM 
CONECT      CAM    4 OAO  NAT 1HAM 2HAM 
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  1HAL 2HAL 
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     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HAN    1 NAN 
CONECT      HAI    1 CAI 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    BAU             36
HETNAM     BAU 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,
HETNAM   2 BAU 3H)-DIONE
FORMUL      BAU    C14 H16 N2 O4

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 1H31 2H31 3H31 
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      H12    1 N12 
CONECT      H4     1 C4  
CONECT      H14    1 N14 
CONECT      H17    1 C17 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H28    1 C28 
CONECT      H30    1 N30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    BAX             48
HETNAM     BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}
HETNAM   2 BAX CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE
FORMUL      BAX    C21 H16 N4 O3 CL1 F3

RESIDUE   BAY    162
CONECT      C1     4 C4  1H1  2H1  3H1  
CONECT      C2     4 C4  1H2  2H2  3H2  
CONECT      C3     4 C4  1H3  2H3  3H3  
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  1H8  2H8  
CONECT      C9     4 C8   C10  C21  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
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 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C28    3 C24  N30  O29 
CONECT      O29    1 C28 
CONECT      N30    3 C28  C31  HN3 
CONECT      C31    4 N30  C32  C39  H31 
CONECT      C32    4 C31  C33 1H32 2H32 
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  C41  O40  H39 
CONECT      O40    2 C39  HO4 
CONECT      C41    4 C39  C43  O42  H41 
CONECT      O42    2 C41  HO2 
CONECT      C43    4 C41  C44  N51  H43 
CONECT      C44    4 C43  C45 1H44 2H44 
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  C54  O53 
CONECT      O53    1 C52 
CONECT      C54    4 C52  C55  N58  H54 
CONECT      C55    4 C54  C56  C57  H55 
CONECT      C56    4 C55 1H56 2H56 3H56 
CONECT      C57    4 C55 1H57 2H57 3H57 
CONECT      N58    3 C54  C59  HN8 
CONECT      C59    3 N58  C61  O60 
CONECT      O60    1 C59 
CONECT      C61    4 C59  C62  C73  H61 
CONECT      C62    4 C61  C63 1H62 2H62 
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 1H73 2H73 
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 1H78 2H78 3H78 
CONECT      C79    4 C77 1H79 2H79 3H79 
CONECT      C80    4 C77 1H80 2H80 3H80 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    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     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      HN3    1 N30 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    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     1H44    1 C44 
CONECT     2H44    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     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     3H56    1 C56 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     3H57    1 C57 
CONECT      HN8    1 N58 
CONECT      H61    1 C61 
CONECT     1H62    1 C62 
CONECT     2H62    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     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT     1H78    1 C78 
CONECT     2H78    1 C78 
CONECT     3H78    1 C78 
CONECT     1H79    1 C79 
CONECT     2H79    1 C79 
CONECT     3H79    1 C79 
CONECT     1H80    1 C80 
CONECT     2H80    1 C80 
CONECT     3H80    1 C80 
END
HET    BAY            162
HETNAM     BAY N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-
HETNAM   2 BAY PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-
HETNAM   3 BAY PROPIONYLAMINO]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-
HETNAM   4 BAY METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-
HETNAM   5 BAY NAPHTHALEN-1-YL-PROPIONYLAMINO]-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  1HN2 2HN2 
CONECT      N3     2 C4   C8  
CONECT      N4     3 C5   HN4  C8  
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' 1H2' 2H2' 
CONECT      N3'    3 C4'  C8' ZN   
CONECT      N4'    3 C5' 'HN4  C8' 
CONECT      C8'    3 N3'  N4'  C9  
CONECT      C9     4 C8   C8' 1H9  2H9  
CONECT     ZN      1 N3' 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN4    1 N4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H1'    1 N1' 
CONECT     1H2'    1 N2' 
CONECT     2H2'    1 N2' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H6'    1 C6' 
CONECT     'HN4    1 N4' 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
END
HET    BAZ             42
HETNAM     BAZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC
FORMUL      BAZ    C17 H16 N8 ZN1

RESIDUE   BB1     54
CONECT      C2     4 C3   N1  1H2  2H2  
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  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
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  1H16 2H16 3H16 
CONECT      C15    4 N3  1H15 2H15 3H15 
CONECT      O4     1 C6  
CONECT      C11    4 C5   C12  C13  C14 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      H1     1 C1  
CONECT      H2     1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    BB1             54
HETSYN     BB1 BB-3497
HETNAM     BB1 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-
HETNAM   2 BB1 DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE
FORMUL      BB1    C16 H31 N3 O4

RESIDUE   BB2     62
CONECT      C5     4 C3   C6  1H5  2H5  
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  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N14    3 C12  C15  H14 
CONECT      C15    4 N14  C16  C19  H15 
CONECT      C16    4 C15  C18  C17  H16 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C17    4 C16 1H17 2H17 3H17 
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 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C22  C24 1H25 2H25 
CONECT      C26    4 C22  O27 1H26 2H26 
CONECT      O27    2 C26  H27 
CONECT      HO2    1 O2  
CONECT      HN1    1 N1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H14    1 N14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 O27 
END
HET    BB2             62
HETSYN     BB2 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-
HETSYN   2 BB2 (2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-
HETSYN   3 BB2 PROPYL]-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  C15  O20 
CONECT      O20    2 C14  H20 
CONECT      C15    3 C14  C16 BR21 
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  C9   O19 
CONECT      O19    1 C03 
CONECT      C9     3 C03  C5   C8  
CONECT      C8     3 C9   C17  O7  
CONECT      C17    4 C8   C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
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 1H01 2H01 3H01 
CONECT      C02    4 N01 1H02 2H02 3H02 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H16    1 C16 
CONECT      H20    1 O20 
CONECT      H12    1 C12 
CONECT     1H01    1 C01 
CONECT     2H01    1 C01 
CONECT     3H01    1 C01 
CONECT     1H02    1 C02 
CONECT     2H02    1 C02 
CONECT     3H02    1 C02 
END
HET    BB3             45
HETNAM     BB3 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-
HETNAM   2 BB3 6-SULFONIC ACID DIMETHYLAMIDE
FORMUL      BB3    C19 H17 N1 O5 BR2 S1

RESIDUE   BBA     56
CONECT      C8     4 C9   C1  1H8  2H8  
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 1HG1 2HG1 
CONECT      N17    2 C15  HG2 
CONECT      C18    4 C19  C5  1H18 2H18 
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 1HG3 2HG3 
CONECT      N27    2 C25  HG4 
CONECT      C1     4 C8   C2   C6   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C   1H3  2H3  
CONECT      C      4 C3   C4  1H   2H   
CONECT      C4     4 C    C5  1H4  2H4  
CONECT      C5     4 C18  C4   C6   H5  
CONECT      C6     3 C1   C5   O7  
CONECT      O7     1 C6  
CONECT     1HG1    1 N16 
CONECT     2HG1    1 N16 
CONECT      HG2    1 N17 
CONECT     1HG3    1 N26 
CONECT     2HG3    1 N26 
CONECT      HG4    1 N27 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     1H4     1 C4  
CONECT     2H4     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 1HAN 2HAN 
CONECT      CAO    4 CAN  OAT 1HAO 2HAO 
CONECT      OAT    2 CAO  CAR 
CONECT      CAR    4 OAT  NBC 1HAR 2HAR 
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 1HAQ 2HAQ 
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 1HAP 2HAP 
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     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT      HAS    1 NAS 
CONECT      HAD    1 OAD 
CONECT      HAH    1 CAH 
CONECT      HAK    1 CAK 
CONECT      HAL    1 CAL 
CONECT      HAM    1 CAM 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT      HAG    1 CAG 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
END
HET    BBB             51
HETNAM     BBB 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-
HETNAM   2 BBB HYDROXYPYRIMIDINE-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  1HB  2HB  
CONECT      SG     3 CB   C05  O12 
CONECT      C05    4 SG   C08 1H05 2H05 
CONECT      C      4 CA   O   1H   2H   
CONECT      O      2 C    HO  
CONECT      C08    4 C05  C09 1H08 2H08 
CONECT      C09    4 C08  C10 1H09 2H09 
CONECT      C10    4 C09  N11 1H10 2H10 
CONECT      N11    3 C10 1H11 2H11 
CONECT      O12    1 SG  
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H09    1 C09 
CONECT     2H09    1 C09 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HN     1 N   
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HO     1 O   
END
HET    BBC             28
HETNAM     BBC 3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL
FORMUL      BBC    C7 H16 N2 O2 S1

RESIDUE   BBH     50
CONECT      C1     3 C2   C6   S9  
CONECT      C2     3 C1   C3  1HC2 
CONECT      C3     3 C2   C4  1HC3 
CONECT      C4     3 C3   C5   O7  
CONECT      C5     3 C4   C6  1HC5 
CONECT      C6     3 C1   C5  1HC6 
CONECT      O7     2 C4   C8  
CONECT      C8     4 O7  1HC8 2HC8 3HC8 
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   1H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  N16  O18 
CONECT      N16    3 C15  C17  C7  
CONECT      C17    4 N12  N16 1H17 2H17 
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 1HC7 2HC7 
CONECT      C9     3 C10  C18 1HC9 
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C7   C10  C12 
CONECT      C12    3 C11  C16 1H12 
CONECT      C16    3 C12  C18 1H16 
CONECT      C18    3 C9   C16 1H18 
CONECT     1HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     1H12    1 C12 
CONECT     1H16    1 C16 
CONECT     1H18    1 C18 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     1HC2    1 C2  
CONECT     1HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     1HC3    1 C3  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT      HNA    1 NA  
CONECT      HOA    1 OA  
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   BBL     29
CONECT      OG2    2 HG2  CB2 
CONECT      CB2    3 OG2  OG1  CA  
CONECT      OG1    1 CB2 
CONECT      CA     4 CB2  HA   N    CBZ 
CONECT      CBZ    4 CA  1HBZ 2HBZ 3HBZ 
CONECT      N      3 CA   HN   C   
CONECT      C      3 N    O    OEZ 
CONECT      O      1 C   
CONECT      OEZ    2 C    CB  
CONECT      CB     4 OEZ 1HB  2HB   CG  
CONECT      CG     3 CB   CD2  CD1 
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      HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     1HBZ    1 CBZ 
CONECT     2HBZ    1 CBZ 
CONECT     3HBZ    1 CBZ 
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 1H15 2H15 
CONECT      C16    4 C15  C17  H16  O2  
CONECT      C17    4 C16  O3  1H17 2H17 
CONECT      O3     2 C17  HO3 
CONECT      O2     2 C16  HO2 
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C8   H9   C10 
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  HN   C3  
CONECT      C3     3 N    C4   C26 
CONECT      C26    3 C3   C1   F3  
CONECT      F3     1 C26 
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   I    C1  
CONECT      I      1 C6  
CONECT      C1     3 C26  C6   H1  
CONECT      HO3    1 O3  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H16    1 C16 
CONECT      HO2    1 O2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HN2    1 N2  
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-
HETNAM   2 BBM FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE
FORMUL      BBM    C16 H13 N2 O4 BR1 F3 I1

RESIDUE   BBS     28
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   C4   CG  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     4 C2  1H4  2H4  3H4  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
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   H3   C4  
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 1HP2 2HP2 
CONECT      CP3    4 CP2  CP4 1HP3 2HP3 
CONECT      CP4    4 CP3  CP5  CP7  HP4 
CONECT      CP5    4 CP4  CP6 1HP5 2HP5 
CONECT      CP6    4 NP1  CP5 1HP6 2HP6 
CONECT      CP7    4 CP4  CP8 1HP7 2HP7 
CONECT      CP8    4 CP7  OP9 1HP8 2HP8 
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      HO9    1 OP9 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP3    1 CP3 
CONECT     2HP3    1 CP3 
CONECT      HP4    1 CP4 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP6    1 CP6 
CONECT     2HP6    1 CP6 
CONECT     1HP7    1 CP7 
CONECT     2HP7    1 CP7 
CONECT     1HP8    1 CP8 
CONECT     2HP8    1 CP8 
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-
HETNAM   2 BBT PHENYL-1H-PYRIMIDINE-4,6-DIONE
FORMUL      BBT    C17 H21 N3 O4

RESIDUE   BBU     14
CONECT     BR1     1 C1  
CONECT      C1     4BR1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    BBU             14
HETNAM     BBU 1-BROMOBUTANE
FORMUL      BBU    C4 H9 BR1

RESIDUE   BBX      8
CONECT     BR1     1 C1  
CONECT      C1     4BR1   C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    BBX              8
HETNAM     BBX 1-BROMOETHANE
FORMUL      BBX    C2 H5 BR1

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 1H20 2H20 
CONECT      C21    4 N6   C20 1H21 2H21 
CONECT      C22    4 N6   C23 1H22 2H22 
CONECT      C23    4 N5   C22 1H23 2H23 
CONECT      C24    4 N6  1H24 2H24 3H24 
CONECT      CN1    4 N   1HN1 2HN1 3HN1 
CONECT      CN2    4 N   1HN2 2HN2 3HN2 
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      H19    1 C19 
CONECT      HN4    1 N4  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1HN1    1 CN1 
CONECT     2HN1    1 CN1 
CONECT     3HN1    1 CN1 
CONECT     1HN2    1 CN2 
CONECT     2HN2    1 CN2 
CONECT     3HN2    1 CN2 
END
HET    BBZ             63
HETNAM     BBZ 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-
HETNAM   2 BBZ 2,5'-BI-BENZIMIDAZOLE
FORMUL      BBZ    C27 H29 N7

RESIDUE   BC      43
CONECT      C1     3 C2  C14C  H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C4A  H4  
CONECT      C4A    3 C4   C4B C14C 
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  C14B 
CONECT      C9     3 C8B  C10  H9  
CONECT      C10    3 C9  C10A  H10 
CONECT     C10A    3 C10  C11 C14A 
CONECT      C11    4C10A  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 C14A 1H14 2H14 
CONECT     C14A    3C10A  C14 C14B 
CONECT     C14B    3 C8B C14A C14C 
CONECT     C14C    3 C1   C4A C14B 
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     HO12    1 O12 
CONECT     HO13    1 O13 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    BC              43
HETNAM     BC  BENZO[G]CHRYSENE
FORMUL      BC     C22 H18 O3

RESIDUE   BC1     42
CONECT      O1     2 H1   C1  
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     4 C1   H2   H3   C3  
CONECT      C3     4 C2   H4   H5   N1  
CONECT      N1     3 C3   H6   C4  
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   H7   C9  
CONECT      C9     3 C8   H8   C10 
CONECT      C10    3 C9   H9   C11 
CONECT      C11    3 C10  H10  C12 
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  H11  C16 
CONECT      C16    3 C15  H12  C17 
CONECT      C17    3 C16  H13  C18 
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)
HETNAM   2 BC1 CARBONYL]AMINO}PROPANOIC ACID
FORMUL      BC1    C19 H17 N3 O3

RESIDUE   BCA     97
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2  BC1  
CONECT     BC1     3PS1  BC2  BO1  
CONECT     BO1     1BC1  
CONECT     BC2     3BC1  BC3  BC7  
CONECT     BC3     3BC2  BC4  BH3  
CONECT     BC4     3BC3  BC5  BH4  
CONECT     BC5     3BC4  BC6  BO2  
CONECT     BO2     2BC5  BHO2 
CONECT     BC6     3BC5  BC7  BH6  
CONECT     BC7     3BC2  BC6  BH7  
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     BH3     1BC3  
CONECT     BH4     1BC4  
CONECT     BHO2    1BO2  
CONECT     BH6     1BC6  
CONECT     BH7     1BC7  
END
HET    BCA             97
HETNAM     BCA 4-HYDROXYBENZOYL COENZYME A
FORMUL      BCA    C28 H40 N7 O18 P3 S1

RESIDUE   BCB    138
CONECT     MG      4 N A  N B  N C  N D 
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      N A    3MG    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    4 C1A  C3A  CAA  H2A 
CONECT      C3A    4 C2A  C4A  CMA  H3A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  C1  
CONECT      N B    3MG    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  OBB 
CONECT      OBB    1 CAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      N C    3MG    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3MG    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
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 1HED 2HED 3HED 
CONECT      C1     4 O2A  C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HBD    1 CBD 
CONECT     1HED    1 CED 
CONECT     2HED    1 CED 
CONECT     3HED    1 CED 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    BCB            138
HETNAM     BCB BACTERIOCHLOROPHYLL B
FORMUL      BCB    C55 H72 N4 O6 MG1

RESIDUE   BCC     40
CONECT      C1     3 O1   C2   H1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3   N1   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   N1   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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  1HN2 2HN2 
CONECT      C10    4 C8   C11 1H10 2H10 
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      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    BCC             40
HETNAM     BCC 6-AMINO-6-BENZYL-5-OXO-OCTAHYDRO-INDOLIZINE-3-
HETNAM   2 BCC CARBALDEHYDE
FORMUL      BCC    C16 H20 N2 O2

RESIDUE   BCD    147
CONECT      C11    4 C21  O47  O51  H11 
CONECT      C21    4 C11  C31  O21  H21 
CONECT      O21    2 C21 1HO2 
CONECT      C31    4 C21  C41  O31  H31 
CONECT      O31    2 C31 1HO3 
CONECT      C41    4 C31  C51  O41  H41 
CONECT      O41    2 C41  C12 
CONECT      C51    4 C41  C61  O51  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  O61 1H61 2H61 
CONECT      O61    2 C61 1HO6 
CONECT      C12    4 O41  C22  O52  H12 
CONECT      C22    4 C12  C32  O22  H22 
CONECT      O22    2 C22 2HO2 
CONECT      C32    4 C22  C42  O32  H32 
CONECT      O32    2 C32 2HO3 
CONECT      C42    4 C32  C52  O42  H42 
CONECT      O42    2 C42  C13 
CONECT      C52    4 C42  C62  O52  H52 
CONECT      O52    2 C12  C52 
CONECT      C62    4 C52  O62 1H62 2H62 
CONECT      O62    2 C62 2HO6 
CONECT      C13    4 O42  C23  O53  H13 
CONECT      C23    4 C13  C33  O23  H23 
CONECT      O23    2 C23 3HO2 
CONECT      C33    4 C23  C43  O33  H33 
CONECT      O33    2 C33 3HO3 
CONECT      C43    4 C33  C53  O43  H43 
CONECT      O43    2 C43  C14 
CONECT      C53    4 C43  C63  O53  H53 
CONECT      O53    2 C13  C53 
CONECT      C63    4 C53  O63 1H63 2H63 
CONECT      O63    2 C63 3HO6 
CONECT      C14    4 O43  C24  O54  H14 
CONECT      C24    4 C14  C34  O24  H24 
CONECT      O24    2 C24 4HO2 
CONECT      C34    4 C24  C44  O34  H34 
CONECT      O34    2 C34 4HO3 
CONECT      C44    4 C34  C54  O44  H44 
CONECT      O44    2 C44  C15 
CONECT      C54    4 C44  C64  O54  H54 
CONECT      O54    2 C14  C54 
CONECT      C64    4 C54  O64 1H64 2H64 
CONECT      O64    2 C64 4HO6 
CONECT      C15    4 O44  C25  O55  H15 
CONECT      C25    4 C15  C35  O25  H25 
CONECT      O25    2 C25 5HO2 
CONECT      C35    4 C25  C45  O35  H35 
CONECT      O35    2 C35 5HO3 
CONECT      C45    4 C35  C55  O45  H45 
CONECT      O45    2 C45  C16 
CONECT      C55    4 C45  C65  O55  H55 
CONECT      O55    2 C15  C55 
CONECT      C65    4 C55  O65 1H65 2H65 
CONECT      O65    2 C65 5HO6 
CONECT      C16    4 O45  C26  O56  H16 
CONECT      C26    4 C16  C36  O26  H26 
CONECT      O26    2 C26 6HO2 
CONECT      C36    4 C26  C46  O36  H36 
CONECT      O36    2 C36 6HO3 
CONECT      C46    4 C36  C56  O46  H46 
CONECT      O46    2 C46  C17 
CONECT      C56    4 C46  C66  O56  H56 
CONECT      O56    2 C16  C56 
CONECT      C66    4 C56  O66 1H66 2H66 
CONECT      O66    2 C66 6HO6 
CONECT      C17    4 O46  C27  O57  H17 
CONECT      C27    4 C17  C37  O27  H27 
CONECT      O27    2 C27 7HO2 
CONECT      C37    4 C27  C47  O37  H37 
CONECT      O37    2 C37 7HO3 
CONECT      C47    4 C37  C57  O47  H47 
CONECT      O47    2 C11  C47 
CONECT      C57    4 C47  C67  O57  H57 
CONECT      O57    2 C17  C57 
CONECT      C67    4 C57  O67 1H67 2H67 
CONECT      O67    2 C67 7HO6 
CONECT      H11    1 C11 
CONECT      H21    1 C21 
CONECT     1HO2    1 O21 
CONECT      H31    1 C31 
CONECT     1HO3    1 O31 
CONECT      H41    1 C41 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1HO6    1 O61 
CONECT      H12    1 C12 
CONECT      H22    1 C22 
CONECT     2HO2    1 O22 
CONECT      H32    1 C32 
CONECT     2HO3    1 O32 
CONECT      H42    1 C42 
CONECT      H52    1 C52 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     2HO6    1 O62 
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT     3HO2    1 O23 
CONECT      H33    1 C33 
CONECT     3HO3    1 O33 
CONECT      H43    1 C43 
CONECT      H53    1 C53 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     3HO6    1 O63 
CONECT      H14    1 C14 
CONECT      H24    1 C24 
CONECT     4HO2    1 O24 
CONECT      H34    1 C34 
CONECT     4HO3    1 O34 
CONECT      H44    1 C44 
CONECT      H54    1 C54 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     4HO6    1 O64 
CONECT      H15    1 C15 
CONECT      H25    1 C25 
CONECT     5HO2    1 O25 
CONECT      H35    1 C35 
CONECT     5HO3    1 O35 
CONECT      H45    1 C45 
CONECT      H55    1 C55 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     5HO6    1 O65 
CONECT      H16    1 C16 
CONECT      H26    1 C26 
CONECT     6HO2    1 O26 
CONECT      H36    1 C36 
CONECT     6HO3    1 O36 
CONECT      H46    1 C46 
CONECT      H56    1 C56 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT     6HO6    1 O66 
CONECT      H17    1 C17 
CONECT      H27    1 C27 
CONECT     7HO2    1 O27 
CONECT      H37    1 C37 
CONECT     7HO3    1 O37 
CONECT      H47    1 C47 
CONECT      H57    1 C57 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     7HO6    1 O67 
END
HET    BCD            147
HETSYN     BCD CYCLO-HEPTA-AMYLOSE
HETNAM     BCD BETA-CYCLODEXTRIN
FORMUL      BCD    C42 H70 O35

RESIDUE   BCG     40
CONECT      C1     4 C7   H1   N1   C2  
CONECT      C2     4 C1   C3   H2   C15 
CONECT      C3     4 C2   H3   C4   O1  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N1   C6   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C1   C6  1H7  2H7  
CONECT      C8     3 O1   O2   C9  
CONECT      C9     3 C8   C14  C10 
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   O4   O3  
CONECT      C16    41H16 2H16 3H16  N1  
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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
xxCONECT      HO3    1 O3  
END
HET    BCG             40
HETSYN     BCG BENZOYLECGONINE
HETNAM     BCG 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-
HETNAM   2 BCG CARBOXYLIC ACID
FORMUL      BCG    C16 H19 N1 O4

RESIDUE   BCH     32
CONECT      C21    41H21 2H21 3H21  C20 
CONECT      C20    4 C21 1H20 2H20  C19 
CONECT      C19    4 C20 1H19 2H19  C18 
CONECT      C18    3 C19  O12  S17 
CONECT      O12    1 C18 
CONECT      S17    2 C18  C16 
CONECT      C16    4 S17 1H16 2H16  C15 
CONECT      C15    4 C16 1H15 2H15  N14 
CONECT      N14    4 C15  C13  C22  C11 
CONECT      C13    4 N14 1H13 2H13 3H13 
CONECT      C22    4 N14 1H22 2H22 3H22 
CONECT      C11    4 N14 1H11 2H11 3H11 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    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   BCL    140
CONECT     MG      4 N A  N B  N C  N D 
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      N A    3MG    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    4 C1A  C3A  CAA  H2A 
CONECT      C3A    4 C2A  C4A  CMA  H3A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  C1  
CONECT      N B    3MG    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  OBB 
CONECT      OBB    1 CAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      N C    3MG    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    4 C1C  C3C  CMC  H2C 
CONECT      C3C    4 C2C  C4C  CAC  H3C 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3MG    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
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 1HED 2HED 3HED 
CONECT      C1     4 O2A  C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HBD    1 CBD 
CONECT     1HED    1 CED 
CONECT     2HED    1 CED 
CONECT     3HED    1 CED 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    BCL            140
HETNAM     BCL BACTERIOCHLOROPHYLL A
FORMUL      BCL    C55 H74 N4 O6 MG1

RESIDUE   BCM     39
CONECT      C5A    31H5A 2H5A  C5  
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  1H4  2H4  
CONECT      C3     4 C4   O2  1H3  2H3  
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 1HB  2HB  3HB  
CONECT      O2A    2 C2A  H2O 
CONECT      C3A    4 C2A  O3A 1HA  2HA  
CONECT      O3A    2 C3A  H3O 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN8    1 N8  
CONECT      H10    1 N10 
CONECT      H1A    1 C1A 
CONECT      H1O    1 O1A 
CONECT      H2O    1 O2A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1HB     1 C2B 
CONECT     2HB     1 C2B 
CONECT     3HB     1 C2B 
CONECT     1HA     1 C3A 
CONECT     2HA     1 C3A 
CONECT      H3O    1 O3A 
CONECT      HO6    1 O6  
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  1H1  2H1  
CONECT      C2     3 C1   O21  O22 
CONECT      O21    1 C2  
CONECT      O22    2 C2   HO2 
CONECT      C3     4 N1   C4  1H3  2H3  
CONECT      C4     4 C3   O4  1H4  2H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 N1   C6  1H5  2H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      HO2    1 O22 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    BCN             24
HETNAM     BCN BICINE
FORMUL      BCN    C6 H13 N1 O4

RESIDUE   BCP     13
CONECT     CL      1 C6  
CONECT      C6     3CL    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 N4 BR1 CL1

RESIDUE   BCQ     87
CONECT      N3     3 C4   C1   C2  
CONECT      O6     2 C5   C3  
CONECT      C2     4 N3   C3  1H2  2H2  
CONECT      C3     4 O6   C2  1H3  2H3  
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 O6   C4  1H5  2H5  
CONECT      C1     3 N3   N    O1  
CONECT      O1     1 C1  
CONECT      N      3 C1   CA   HN  
CONECT      CA     4 N    C03  C    HA  
CONECT      O      1 C   
CONECT      C      3 CA   O    N2  
CONECT      C03    4 CA   S04 1H03 2H03 
CONECT      C09    4 C12  S04 1H09 2H09 
CONECT      S04    4 C03  C09  O06  O05 
CONECT      C12    3 C09  C16  C13 
CONECT      C16    4 C12  C18  O15  H16 
CONECT      C13    3 C12  N14  C17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C17    4 C13 1H17 2H17 3H17 
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   CT   CB2  HA2 
CONECT      CB2    4 CA2  CB8 1HB2 2HB2 
CONECT      CG2    3 CB8  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  HZ  
CONECT      CB8    4 CB2  CG2 1HB8 2HB8 
CONECT      C7A    4 CT   S1  1H7A 2H7A 
CONECT      CT     4 CA2  C7A 1HT  2HT  
CONECT      C4A    3 S1   C3A  C5A 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT     1H09    1 C09 
CONECT     2H09    1 C09 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     HN14    1 N14 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT     1HB8    1 CB8 
CONECT     2HB8    1 CB8 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     1HT     1 CT  
CONECT     2HT     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-
HETNAM   2 BCQ YL]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-
HETNAM   3 BCQ [2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE
HETNAM   4 BCQ -4-CARBOXAMIDE
FORMUL      BCQ    C31 H42 N4 O8 S2

RESIDUE   BCR     96
CONECT      C1     4 C2   C6   C31  C32 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     3 C4   C33  C6  
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 CH10 
CONECT      C11    3 C10  C12 CH11 
CONECT      C33    4 C5  1H33 2H33 3H33 
CONECT      C31    4 C1  1H31 2H31 3H31 
CONECT      C32    4 C1  1H32 2H32 3H32 
CONECT      C34    4 C9  1H34 2H34 3H34 
CONECT      C12    3 C11  C13 CH12 
CONECT      C13    3 C12  C14  C35 
CONECT      C14    3 C13  C15 CH14 
CONECT      C15    3 C14  C16 CH15 
CONECT      C16    3 C15  C17 CH16 
CONECT      C17    3 C16  C18 CH17 
CONECT      C18    3 C17  C19  C36 
CONECT      C19    3 C18  C20 CH19 
CONECT      C20    3 C19  C21 CH20 
CONECT      C21    3 C20  C22 CH21 
CONECT      C22    3 C21  C23  C37 
CONECT      C23    3 C22  C24 CH23 
CONECT      C24    3 C23  C25 CH24 
CONECT      C25    3 C24  C26  C30 
CONECT      C26    3 C25  C27  C38 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C25  C29  C39  C40 
CONECT      C35    4 C13 1H35 2H35 3H35 
CONECT      C36    4 C18 1H36 2H36 3H36 
CONECT      C37    4 C22 1H37 2H37 3H37 
CONECT      C38    4 C26 1H38 2H38 3H38 
CONECT      C39    4 C30 1H39 2H39 3H39 
CONECT      C40    4 C30 1H40 2H40 3H40 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     CH10    1 C10 
CONECT     CH11    1 C11 
CONECT     CH12    1 C12 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     CH14    1 C14 
CONECT     CH15    1 C15 
CONECT     CH16    1 C16 
CONECT     CH17    1 C17 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     CH19    1 C19 
CONECT     CH20    1 C20 
CONECT     CH21    1 C21 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     CH23    1 C23 
CONECT     CH24    1 C24 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
END
HET    BCR             96
HETNAM     BCR BETA-CAROTENE
FORMUL      BCR    C40 H56

RESIDUE   BCS     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG   CE  1HD  2HD  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HZ1    1 CZ1 
CONECT      HZ2    1 CZ2 
CONECT      HT1    1 CT1 
CONECT      HT2    1 CT2 
CONECT      HH     1 CH  
xxCONECT      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   BCV     47
CONECT      N14    3 C2  1H14 2H14 
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  1H3C 2H3C 
CONECT      C4     4 C3   C7  1H4C 2H4C 
CONECT      C7     4 C4   C10 1H7C 2H7C 
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 1H16 2H16 
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 1H37 2H37 
CONECT      C33    4 C32  C37 1H33 2H33 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      H2     1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
xxCONECT      H20    1 O20 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H29    1 N29 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
xxCONECT      H43    1 O43 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H17    1 S17 
END
HET    BCV             47
HETNAM     BCV D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE
FORMUL      BCV    C14 H23 N3 O6 S1

RESIDUE   BCX     17
CONECT      N      3 CC   H    HN2 
CONECT      CC     4 N   1HC  2HC   CA  
CONECT      CA     4 CC   C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   HG  
CONECT      OXT    2 C    HXT 
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 SG  
xxCONECT      HXT    1 OXT 
END
HET    BCX             17
HETNAM     BCX BETA-3-CYSTEINE
FORMUL      BCX    C4 H9 N1 O2 S1

RESIDUE   BCY     29
CONECT      N      3 C2  1HN  2HN  
CONECT      N2     3 N3   C1   C8  
CONECT      N3     3 N2   C4   C6  
CONECT      O1     1 C1  
CONECT      CB     4 C2  1HB  2HB  3HB  
CONECT      C1     3 N2   O1   C2  
CONECT      C2     4 N    CB   C1   C3  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 N3   C3  1H4  2H4  
CONECT      C6     4 N3   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 N2   C7   C9   H8  
CONECT      C9     3 C8   O2   H9  
CONECT      O2     1 C9  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     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  1H2  
CONECT      N25    3 C2   C26 1H25 
CONECT      C26    3 N25  N30  N27 
CONECT      N30    2 C26 1H30 
CONECT      N27    3 C26 1H27 2H27 
CONECT      C3     4 C2   C10  C4  1H3  
CONECT      C10    4 C3   C24  N11 1H10 
CONECT      C24    4 C10  C37  C36 1H24 
CONECT      C37    4 C24  C38 1H37 2H37 
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT      C36    4 C24  C39 1H36 2H36 
CONECT      C39    4 C36 1H39 2H39 3H39 
CONECT      N11    3 C10  C13 1H11 
CONECT      C13    3 N11  C15  O14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      O14    1 C13 
CONECT      C4     4 C3   O9   C5  1H4  
CONECT      O9     2 C4  1HO9 
CONECT      C5     4 C4   C6   C1  1H5  
CONECT      C6     3 C5   O8   O7  
CONECT      O8     1 C6  
CONECT      O7     2 C6  1HO7 
CONECT      C1     4 C2   C5  1H1  2H1  
CONECT     1HO7    1 O7  
CONECT     1H5     1 C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H25    1 N25 
CONECT     1H30    1 N30 
CONECT     1H27    1 N27 
CONECT     2H27    1 N27 
CONECT     1H3     1 C3  
CONECT     1HO9    1 O9  
CONECT     1H4     1 C4  
CONECT     1H10    1 C10 
CONECT     1H11    1 N11 
CONECT     1H24    1 C24 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    BCZ             51
HETSYN     BCZ BCX-1812
HETNAM     BCZ 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-
HETNAM   2 BCZ CYCLOPENTANECARBOXYLIC ACID
FORMUL      BCZ    C15 H28 N4 O4

RESIDUE   BD1     20
CONECT      C1     3 C2   C6   H1  
CONECT      C2     4 C1   C3  1H2C 2H2C 
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  1H5C 2H5C 
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 O3   O4   H7   O1  
CONECT      O1     2 C7   HA  
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
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   C6   C2  
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   C14  C9   H8  
CONECT      C9     4 C8   C10  O9   H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N13 1H12 2H12 
CONECT      N13    3 C12  C14  H13 
CONECT      C14    4 C8   N13 1H14 2H14 
CONECT      O9     2 C9   C15 
CONECT      C15    3 O9   O15  C16 
CONECT      O15    1 C15 
CONECT      C16    3 C15  C21  C17 
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  C28  C24 
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      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HN8    1 N8  
CONECT      H8     1 C8  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 N13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H28    1 O28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
END
HET    BD2             61
HETSYN     BD2 BALANOL ANALOG 2
HETNAM     BD2 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-
HETNAM   2 BD2 HYDROXYBENZOYL)BENZOATE
FORMUL      BD2    C27 H26 N2 O6

RESIDUE   BD4     43
CONECT      O23    1 C20 
CONECT      C20    3 O23  N21  C12 
CONECT      N21    3 C20  C22  H21 
CONECT      C22    3 N21  C13  O24 
CONECT      O24    1 C22 
CONECT      C13    3 C22  C12  C9  
CONECT      C12    3 C20  C13  C11 
CONECT      C11    3 C12  C10  C15 
CONECT      C15    4 C11 1H15 2H15 3H15 
CONECT      C10    3 C11  C8   H10 
CONECT      C8     3 C10  C9   N7  
CONECT      C9     3 C13  C8   C5  
CONECT      C5     3 C9   C4   C6  
CONECT      C6     3 C5   H6   C1  
CONECT      C1     3 C6   C2   C14 
CONECT      C14    4 C1  1H14 2H14 3H14 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C5   C3   N7  
CONECT      N7     3 C8   C4   C16 
CONECT      C16    4 N7   C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  N19 1H18 2H18 
CONECT      N19    3 C18 1H19 2H19 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H10    1 C10 
CONECT      H21    1 N21 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    BD4             43
HETNAM     BD4 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-
HETNAM   2 BD4 1,3(2H,6H)-DIONE
FORMUL      BD4    C19 H19 N3 O2

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 1H11 2H11 
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 1H14 2H14 3H14 
CONECT      C15    4 C12  C16 1H15 2H15 
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  1H21 2H21 3H21 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  N3*  C4*  H3* 
CONECT      N3*    4 C3*  C7* 1HN* 2HN* 
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* 1H6* 2H6* 3H6* 
CONECT      C7*    4 N3*  C8* 1H7* 2H7* 
CONECT      C8*    3 C7*  C9A  C9B 
CONECT      C9A    3 C8* 'C9A  H9A 
CONECT      C9B    3 C8* 'C9B  H9B 
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 1HL' 2HL' 
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 1HK' 2HK' 3HK' 
CONECT     'C15    4'C12 'C16 1HJ' 2HJ' 
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  1HI' 2HI' 3HI' 
CONECT     'C1*    4'O10 'C2* 'O5* 'H1* 
CONECT     'C2*    4'C1* 'C3* 1H2' 2H2' 
CONECT     'C3*    4'C2* 'N3* 'C4* 'H3* 
CONECT     'N3*    4'C3* 'C7* 1HN' 2HN' 
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* 1H6' 2H6' 3H6' 
CONECT     'C7*    4'N3* 'C8* 1H7' 2H7' 
CONECT     'C8*    3'C7* 'C9A 'C9B 
CONECT     'C9A    3 C9A 'C8* 'H9A 
CONECT     'C9B    3 C9B 'C8* 'H9B 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO8    1 O8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     1HN*    1 N3* 
CONECT     2HN*    1 N3* 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT      H9A    1 C9A 
CONECT      H9B    1 C9B 
CONECT      H1'    1'C1  
CONECT      H2'    1'C2  
CONECT      H3'    1'C3  
CONECT     'HO8    1'O8  
CONECT     'H10    1'C10 
CONECT     1HL'    1'C11 
CONECT     2HL'    1'C11 
CONECT     'H12    1'O12 
CONECT     1HK'    1'C14 
CONECT     2HK'    1'C14 
CONECT     3HK'    1'C14 
CONECT     1HJ'    1'C15 
CONECT     2HJ'    1'C15 
CONECT     'H17    1'O17 
CONECT     1HI'    1'C21 
CONECT     2HI'    1'C21 
CONECT     3HI'    1'C21 
CONECT     'H1*    1'C1* 
CONECT     1H2'    1'C2* 
CONECT     2H2'    1'C2* 
CONECT     'H3*    1'C3* 
CONECT     1HN'    1'N3* 
CONECT     2HN'    1'N3* 
CONECT     'H4*    1'C4* 
CONECT     'HO4    1'O4* 
CONECT     'H5*    1'C5* 
CONECT     1H6'    1'C6* 
CONECT     2H6'    1'C6* 
CONECT     3H6'    1'C6* 
CONECT     1H7'    1'C7* 
CONECT     2H7'    1'C7* 
CONECT     'H9A    1'C9A 
CONECT     'H9B    1'C9B 
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  1HO1 
CONECT      OB2    2 B1  1HO2 
CONECT      CP1    3 B1   CP2  CP6 
CONECT      CP2    3 CP1  CP3 1HC2 
CONECT      CP3    3 CP2  CP4 1HC3 
CONECT      CP4    3 CP3  CP5  CB1 
CONECT      CP5    3 CP4  CP6 1HC5 
CONECT      CP6    3 CP1  CP5 1HC6 
CONECT      CB1    3 CP4  CB2  CB6 
CONECT      CB2    3 CB1  CB3 1HB2 
CONECT      CB3    3 CB2  CB4 1HB3 
CONECT      CB4    3 CB3  CB5  B2  
CONECT      CB5    3 CB4  CB6 1HB5 
CONECT      CB6    3 CB1  CB5 1HB6 
CONECT      B2     3 CB4  OH1  OH2 
CONECT      OH1    2 B2  1HH1 
CONECT      OH2    2 B2  1HH2 
CONECT     1HO1    1 OB1 
CONECT     1HO2    1 OB2 
CONECT     1HC2    1 CP2 
CONECT     1HC6    1 CP6 
CONECT     1HC5    1 CP5 
CONECT     1HC3    1 CP3 
CONECT     1HH1    1 OH1 
CONECT     1HH2    1 OH2 
CONECT     1HB2    1 CB2 
CONECT     1HB6    1 CB6 
CONECT     1HB5    1 CB5 
CONECT     1HB3    1 CB3 
END
HET    BDB             30
HETNAM     BDB 4,4'-BIPHENYLDIBORONIC ACID
FORMUL      BDB    C12 H12 O4 B2

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 1HE1 2HE1 
CONECT      CE3    4 CE2  CE4 1HE3 2HE3 
CONECT      CE2    4 CE1  CE3 1HE2 2HE2 
CONECT      CE4    4 CE3 'CE4 1HE4 2HE4 
CONECT      ND1    3 CD1  CD2  HD1 
CONECT      CD2    4 ND1  CD3 1HD2 2HD2 
CONECT      CD3    4 CD2  ND2 1HD3 2HD3 
CONECT      ND2    3 CD3  CD7  CD8 
CONECT      CD7    4 ND2 1HD7 2HD7 3HD7 
CONECT      CD8    4 ND2 1HD8 2HD8 3HD8 
CONECT     'CE4    4 CE4 'CE3 1H4' 2H4' 
CONECT     'CE3    4'CE4 'CE2 1H3' 2H3' 
CONECT     'CE2    4'CE3 'CE1 1H2' 2H2' 
CONECT     'CE1    4'CE2 'N9  1H1' 2H1' 
CONECT     'N9     3'CE1 'C9  'H9  
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'N9  'C13 'C11 
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     'CD1    3'C4  'OD1 'ND1 
CONECT     'OD1    1'CD1 
CONECT     'ND1    3'CD1 'CD2 'HD1 
CONECT     'CD2    4'ND1 'CD3 1H'2 2H'2 
CONECT     'CD3    4'CD2 'ND2 1H'3 2H'3 
CONECT     'ND2    3'CD3 'CD7 'CD8 
CONECT     'CD7    4'ND2 1H'7 2H'7 3H'7 
CONECT     'CD8    4'ND2 1H'8 2H'8 3H'8 
CONECT     1HD7    1 CD7 
CONECT     2HD7    1 CD7 
CONECT     3HD7    1 CD7 
CONECT     1HD8    1 CD8 
CONECT     2HD8    1 CD8 
CONECT     3HD8    1 CD8 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HE3    1 CE3 
CONECT     2HE3    1 CE3 
CONECT     1HE4    1 CE4 
CONECT     2HE4    1 CE4 
CONECT      HD1    1 ND1 
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      H9     1 N9  
CONECT     1H'7    1'CD7 
CONECT     2H'7    1'CD7 
CONECT     3H'7    1'CD7 
CONECT     1H'8    1'CD8 
CONECT     2H'8    1'CD8 
CONECT     3H'8    1'CD8 
CONECT     1H'2    1'CD2 
CONECT     2H'2    1'CD2 
CONECT     1H'3    1'CD3 
CONECT     2H'3    1'CD3 
CONECT     1H1'    1'CE1 
CONECT     2H1'    1'CE1 
CONECT     1H2'    1'CE2 
CONECT     2H2'    1'CE2 
CONECT     1H3'    1'CE3 
CONECT     2H3'    1'CE3 
CONECT     1H4'    1'CE4 
CONECT     2H4'    1'CE4 
CONECT     'HD1    1'ND1 
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     'H9     1'N9  
END
HET    BDC            108
HETSYN     BDC BIS-DACA
HETNAM     BDC BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-
HETNAM   2 BDC CARBOXAMIDE
FORMUL      BDC    C44 H54 N8 O2

RESIDUE   BDD     39
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 BR   1H12 2H12 
CONECT     BR      1 C12 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    BDD             39
HETNAM     BDD BROMO-DODECANOL
FORMUL      BDD    C12 H25 O1 BR1

RESIDUE   BDF     24
CONECT      C1     4 C2   O1  1H1  2H1  
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  1H6  2H6  
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     1H1     1 C1  
CONECT     2H1     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  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    BDF             24
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  1HN2 2HN2 
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  1H6  2H6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    BDG             26
HETNAM     BDG O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE
FORMUL      BDG    C6 H14 N2 O4

RESIDUE   BDH     33
CONECT      O1     2 HO1  C4  
CONECT      O2     1 C4  
CONECT      O3     1 C3  
CONECT      O4     1 C7  
CONECT      O5     2 C7   HO5 
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      N2     3 C3   HN2  C5  
CONECT      C1     4 N1   C4   H1   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     3 O3   N2   C2  
CONECT      C4     3 O1   O2   C1  
CONECT      C5     4 N2   H5   C7   CB  
CONECT      C7     3 O4   O5   C5  
CONECT      CB     4 C5  1HB  2HB   CG  
CONECT      CG     3 CB   CD2  ND1 
CONECT      ND1    3 CG   CE1  HD1 
CONECT      CD2    3 CG   HD2  NE2 
CONECT      CE1    3 ND1  NE2  HE1 
CONECT      NE2    2 CD2  CE1 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HD1    1 ND1 
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  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8  1HC9 2HC9 3HC9 
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      HN2    1 N2  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HN4    1 N4  
CONECT      HN5    1 N5  
END
HET    BDI             27
HETNAM     BDI 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-
HETNAM   2 BDI DIONE
FORMUL      BDI    C9 H12 N4 O2

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  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C7     3 C8   N1   O2  
CONECT      C8     4 C7   N2  1H8  2H8  
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  1H18 2H18 
CONECT      C19    4 C18  N6  1H19 2H19 
CONECT      C20    4 C21  N6  1H20 2H20 
CONECT      C21    4 C20  O5  1H21 2H21 
CONECT      C22    4 C23  O5  1H22 2H22 
CONECT      C23    4 C22  N6  1H23 2H23 
CONECT      N1     3 C3   C7   HN1 
CONECT      N2     3 C8   C9   C12 
CONECT      N3     2 C11  C12 
CONECT      N4     3 C10 1HN4 2HN4 
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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      HN1    1 N1  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
END
HET    BDK             67
HETNAM     BDK 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-
HETNAM   2 BDK YL)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-
HETNAM   3 BDK MORPHOLINO ETHYL)CARBAMOYL]PROPYL]ACETAMIDE
FORMUL      BDK    C23 H30 N6 O5 F2 S1

RESIDUE   BDM     55
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 N1   C5   H6  
CONECT      C7     4 C5   C8  1H7  2H7  
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  O10 
CONECT      O10    2 C10  C15 
CONECT      C11    3 C10  C12 BR11 
CONECT     BR11    1 C11 
CONECT      C12    3 C11  C13  O12 
CONECT      O12    2 C12  C14 
CONECT      C13    3 C8   C12  H13 
CONECT      C14    4 O12 1H14 2H14 3H14 
CONECT      C15    4 O10  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C21  H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C22 1H20 2H20 
CONECT      C21    3 C18 1O21 2O21 
CONECT     1O21    1 C21 
CONECT     2O21    1 C21 
CONECT      C22    3 C20 1O22 2O22 
CONECT     1O22    1 C22 
CONECT     2O22    1 C22 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
END
HET    BDM             55
HETNAM     BDM BRODIMOPRIM-4,6-DICARBOXYLATE
FORMUL      BDM    C20 H24 N4 O6 BR1 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   1HN2 2HN2 
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     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    BDN             17
HETNAM     BDN BENZAMIDINE
FORMUL      BDN    C7 H8 N2

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   O6B  O6A 
CONECT      O2     2 C2   HB  
CONECT      O3     2 C3   HC  
CONECT      O4     2 C4   HD  
CONECT      O5     2 C1   C5  
CONECT      O6A    1 C6  
CONECT      O1     2 C1   HA  
CONECT      O6B    2 C6   H6B 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
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  
xxCONECT      H6B    1 O6B 
END
HET    BDP             23
HETSYN     BDP D-GLUCURONIC ACID
HETNAM     BDP BETA-D-GALACTOPYRANURONIC ACID
FORMUL      BDP    C6 H10 O7

RESIDUE   BDR     20
CONECT      C4     4 O    C3   C5   H4  
CONECT      O      2 C4   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 C4   C2   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      O5     2 C5   H5  
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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H5     1 O5  
END
HET    BDR             20
HETNAM     BDR BETA-D-RIBOFURANOSYL
FORMUL      BDR    C5 H10 O5

RESIDUE   BDS     46
CONECT      C1     4 C2   C5   C15 1HC1 
CONECT      C2     3 C1   O3   O4  
CONECT      O3     1 C2  
CONECT      O4     2 C2  2HXT 
CONECT      C5     4 C1   C6  1HC5 2HC5 
CONECT      C6     3 C5   C7   C14 
CONECT      C7     3 C6   C8  1HC7 
CONECT      C8     3 C7   C9  1HC8 
CONECT      C9     3 C8   O10  C13 
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10  O12 1H11 2H11 
CONECT      O12    2 C11  C13 
CONECT      C13    3 C9   O12  C14 
CONECT      C14    3 C6   C13 1H14 
CONECT      C15    4 C1   C16  C19 1H15 
CONECT      C16    3 C15  O17  O18 
CONECT      O17    1 C16 
CONECT      O18    2 C16 1HXT 
CONECT      C19    4 C15  C20 1H19 2H19 
CONECT      C20    3 C19  C21  C28 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  O24  C27 
CONECT      O24    2 C23  C25 
CONECT      C25    4 O24  O26 1H25 2H25 
CONECT      O26    2 C25  C27 
CONECT      C27    3 C23  O26  C28 
CONECT      C28    3 C20  C27 1H28 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H22    1 C22 
CONECT     1H21    1 C21 
CONECT     1H28    1 C28 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H15    1 C15 
CONECT     1HXT    1 O18 
CONECT     1HC1    1 C1  
CONECT     2HXT    1 O4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC7    1 C7  
CONECT     1H14    1 C14 
CONECT     1HC8    1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
END
HET    BDS             46
HETNAM     BDS 2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID
FORMUL      BDS    C20 H18 O8

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 1HO2 2HO2 3HO2 
CONECT      CX3    4 CX2  CX4 1HX3 2HX3 
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 1H11 2H11 3H11 
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 1HX9 2HX9 
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     1HX3    1 CX3 
CONECT     2HX3    1 CX3 
CONECT      HX4    1 CX4 
CONECT      HA     1 OX4 
CONECT      HX5    1 CX5 
CONECT      HB     1 NX5 
CONECT      HX6    1 CX6 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HX7    1 CX7 
CONECT      HC     1 OX7 
CONECT      HX8    1 CX8 
CONECT      HD     1 OX8 
CONECT     1HX9    1 CX9 
CONECT     2HX9    1 CX9 
CONECT      HE     1 NX6 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HY1    1 CY1 
CONECT      HY2    1 CY2 
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT      H2Z    1 C2Z 
CONECT     1HO2    1 CO2 
CONECT     2HO2    1 CO2 
CONECT     3HO2    1 CO2 
END
HET    BDU             66
HETNAM     BDU ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9-DEOXY-NEU5AC
FORMUL      BDU    C25 H30 N2 O9

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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     BR      1 N   
CONECT      H41    1 C4  
CONECT      H42    1 C4  
CONECT      H31    1 C3  
CONECT      H32    1 C3  
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT      H13    1 C1  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    BE1             21
HETNAM     BE1 N-BROMOACETYL-AMINOETHYL PHOSPHATE
FORMUL      BE1    C4 H9 N1 O5 BR1 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  1HN2 2HN2 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      HO2    1 O2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
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 1H13 2H13 
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 1H23 2H23 
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 1H38 2H38 
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 1H48 2H48 
CONECT      F49    1 C09 
CONECT      F50    1 C05 
CONECT      H02    1 C02 
CONECT      H06    1 C06 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H03    1 C03 
CONECT      H04    1 C04 
CONECT      H08    1 C08 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H25    1 O25 
CONECT      H18    1 C18 
CONECT      H24    1 O24 
CONECT      H21    1 N21 
CONECT      H39    1 C39 
CONECT      H28    1 N28 
CONECT      H29    1 C29 
CONECT      H35    1 C35 
CONECT      H32    1 C32 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H36    1 O36 
CONECT      H45    1 C45 
CONECT      H42    1 C42 
CONECT      H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H46    1 O46 
END
HET    BE3             88
HETSYN     BE3 INHIBITOR BEA403
HETNAM     BE3 N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-
HETNAM   2 BE3 INDAN-2-OL]
FORMUL      BE3    C38 H38 N2 O8 F2

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 1H13 2H13 
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 1H23 2H23 
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 1H38 2H38 
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 1H48 2H48 
CONECT      F49    1 C10 
CONECT      F50    1 C04 
CONECT      F51    1 C06 
CONECT      F52    1 C08 
CONECT      H02    1 C02 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H03    1 C03 
CONECT      H05    1 C05 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H09    1 C09 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H25    1 O25 
CONECT      H18    1 C18 
CONECT      H24    1 O24 
CONECT      H21    1 N21 
CONECT      H39    1 C39 
CONECT      H28    1 N28 
CONECT      H29    1 C29 
CONECT      H35    1 C35 
CONECT      H32    1 C32 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H36    1 O36 
CONECT      H45    1 C45 
CONECT      H42    1 C42 
CONECT      H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H46    1 O46 
END
HET    BE4             88
HETSYN     BE4 INHIBITOR BEA403
HETNAM     BE4 (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-
HETNAM   2 BE4 DIHYDROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-
HETNAM   3 BE4 INDEN-1-YL]HEXANEDIAMIDE
FORMUL      BE4    C38 H36 N2 O8 F4

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 1H13 2H13 
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 1H23 2H23 
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 1H38 2H38 
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 1H48 2H48 
CONECT      F49    1 C09 
CONECT      F50    1 C05 
CONECT      F51    1 C06 
CONECT      F52    1 C08 
CONECT      H02    1 C02 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H03    1 C03 
CONECT      H04    1 C04 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H25    1 O25 
CONECT      H18    1 C18 
CONECT      H24    1 O24 
CONECT      H21    1 N21 
CONECT      H39    1 C39 
CONECT      H28    1 N28 
CONECT      H29    1 C29 
CONECT      H35    1 C35 
CONECT      H32    1 C32 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H36    1 O36 
CONECT      H45    1 C45 
CONECT      H42    1 C42 
CONECT      H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H46    1 O46 
END
HET    BE5             88
HETSYN     BE5 HIV-1 INHIBITOR
HETNAM     BE5 (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-
HETNAM   2 BE5 DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-
HETNAM   3 BE5 INDEN-1-YL]HEXANEDIAMIDE
FORMUL      BE5    C38 H36 N2 O8 F4

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 1H13 2H13 
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 1H23 2H23 
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 1H38 2H38 
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 1H48 2H48 
CONECT      F49    1 C11 
CONECT      F50    1 C03 
CONECT      F51    1 C06 
CONECT      F52    1 C08 
CONECT      H02    1 C02 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H04    1 C04 
CONECT      H05    1 C05 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H09    1 C09 
CONECT      H10    1 C10 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H25    1 O25 
CONECT      H18    1 C18 
CONECT      H24    1 O24 
CONECT      H21    1 N21 
CONECT      H39    1 C39 
CONECT      H28    1 N28 
CONECT      H29    1 C29 
CONECT      H35    1 C35 
CONECT      H32    1 C32 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H36    1 O36 
CONECT      H45    1 C45 
CONECT      H42    1 C42 
CONECT      H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H46    1 O46 
END
HET    BE6             88
HETSYN     BE6 HIV-1 INHIBITOR
HETNAM     BE6 (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-
HETNAM   2 BE6 DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-
HETNAM   3 BE6 INDEN-1-YL]HEXANEDIAMIDE
FORMUL      BE6    C38 H36 N2 O8 F4

RESIDUE   BE7     16
CONECT      C1     3 O9   O8   C2  
CONECT      C2     3 C1   C7   C3  
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     1HG   
CONECT      HO9    1 O9  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    BE7             16
HETSYN     BE7 P-CHLOROMERCURIBENZOIC ACID
HETNAM     BE7 (4-CARBOXYPHENYL)(CHLORO)MERCURY
FORMUL      BE7    C7 H5 O2 CL1 HG1

RESIDUE   BEA     21
CONECT      C1     3 C2   C3   C8  
CONECT      C2     4 C1  1H2  2H2  3H2  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     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 1H32 2H32 
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 1H22 2H22 
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 1H58 2H58 
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 1H48 2H48 
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     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      HN1    1 N1  
CONECT     1H22    1 C22 
CONECT     2H22    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      H56    1 C56 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT      H59    1 C59 
CONECT      H60    1 O60 
CONECT      H41    1 C41 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT      H49    1 C49 
CONECT      H50    1 O50 
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 1H32 2H32 
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 1H22 2H22 
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 1H58 2H58 
CONECT      C41    4 N1   C42  C45  H41 
CONECT      C42    4 C41  C43  C44  H42 
CONECT      C43    4 C42 1H43 2H43 3H43 
CONECT      C44    4 C42 1H44 2H44 3H44 
CONECT      C45    3 C41  O46  N47 
CONECT      O46    1 C45 
CONECT      N47    3 C45  C48  H47 
CONECT      C48    4 N47 1H48 2H48 3H48 
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     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      HN1    1 N1  
CONECT     1H22    1 C22 
CONECT     2H22    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      H56    1 C56 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT      H59    1 C59 
CONECT      H60    1 O60 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      H47    1 N47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
END
HET    BEC             89
HETSYN     BEC INHIBITOR BEA388
HETNAM     BEC [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-
HETNAM   2 BEC [DIBENZYL-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 1H13 2H13 
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 1H23 2H23 
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 1H38 2H38 
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 1H48 2H48 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H21    1 N21 
CONECT     1H23    1 C23 
CONECT     2H23    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     1H38    1 C38 
CONECT     2H38    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     1H48    1 C48 
CONECT     2H48    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-
HETNAM   2 BED INDAN-2-OL]
FORMUL      BED    C38 H38 N2 O8 F2

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 1H13 2H13 
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 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C26    3 C22  O27  N28 
CONECT      O27    1 C26 
CONECT      N28    3 C26  C29  H28 
CONECT      C29    4 N28 1H29 2H29 3H29 
CONECT      O30    2 C18  C31 
CONECT      C31    4 C1   O30 1H31 2H31 
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 1H39 2H39 3H39 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      C41    3 C37  O42  N43 
CONECT      O42    1 C41 
CONECT      N43    3 C41  C44  H43 
CONECT      C44    4 N43 1H44 2H44 3H44 
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     1H13    1 C13 
CONECT     2H13    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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H28    1 N28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 O32 
CONECT      H33    1 O33 
CONECT      H36    1 N36 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H43    1 N43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    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-
HETNAM   2 BEE [VALYL-AMIDO-METHANE]
FORMUL      BEE    C40 H50 N4 O8 S2

RESIDUE   BEF      4
CONECT     BE      3 F1   F2   F3  
CONECT      F1     1BE   
CONECT      F2     1BE   
CONECT      F3     1BE   
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 1H02 
CONECT      C03    3 C02  C04 1H03 
CONECT      C04    3 C03  C05 1H04 
CONECT      C05    3 C04  C06 1H05 
CONECT      C06    3 C01  C05 1H06 
CONECT      C07    3 C08  C12  C13 
CONECT      C08    3 C07  C09 1H08 
CONECT      C09    3 C08  C10 1H09 
CONECT      C10    3 C09  C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C07  C11 1H12 
CONECT      C13    4 C07  O14 1H13 2H13 
CONECT      O14    2 C13  C15 
CONECT      C23    4 C01  O22 1H23 2H23 
CONECT      O22    2 C23  C18 
CONECT      C15    4 O14  C16  C25 1H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  O24  C18 1H17 
CONECT      O24    2 C17 1H24 
CONECT      C18    4 O22  C17  C19 1H18 
CONECT      C19    3 C18  O20  N21 
CONECT      O20    1 C19 
CONECT      N21    3 C19  C38 1H21 
CONECT      C25    3 C15  O26  N27 
CONECT      O26    1 C25 
CONECT      N27    3 C25  C28 1H27 
CONECT      C28    4 N27  C29  C34 1H28 
CONECT      C29    3 C28  C30  C31 
CONECT      C30    3 C29  C36  C37 
CONECT      C31    3 C29  C32 1H31 
CONECT      C32    3 C31  C33 1H32 
CONECT      C33    3 C32  C36 1H33 
CONECT      C34    4 C28  O35  C37 1H34 
CONECT      O35    2 C34 1H35 
CONECT      C36    3 C30  C33 1H36 
CONECT      C37    4 C30  C34 1H37 2H37 
CONECT      C38    4 N21  C39  C44 1H38 
CONECT      C39    3 C38  C40  C41 
CONECT      C40    3 C39  C46  C47 
CONECT      C41    3 C39  C42 1H41 
CONECT      C42    3 C41  C43 1H42 
CONECT      C43    3 C42  C46 1H43 
CONECT      C44    4 C38  O45  C47 1H44 
CONECT      O45    2 C44 1H45 
CONECT      C46    3 C40  C43 1H46 
CONECT      C47    4 C40  C44 1H47 2H47 
CONECT     1H41    1 C41 
CONECT     1H42    1 C42 
CONECT     1H43    1 C43 
CONECT     1H44    1 C44 
CONECT     1H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H45    1 O45 
CONECT     1H38    1 C38 
CONECT     1H21    1 N21 
CONECT     1H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H06    1 C06 
CONECT     1H05    1 C05 
CONECT     1H04    1 C04 
CONECT     1H03    1 C03 
CONECT     1H02    1 C02 
CONECT     1H17    1 C17 
CONECT     1H24    1 O24 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H08    1 C08 
CONECT     1H09    1 C09 
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H27    1 N27 
CONECT     1H28    1 C28 
CONECT     1H35    1 O35 
CONECT     1H34    1 C34 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     1H33    1 C33 
CONECT     1H32    1 C32 
CONECT     1H31    1 C31 
END
HET    BEG             87
HETSYN     BEG INHIBITOR BEA425
HETNAM     BEG 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-
HETNAM   2 BEG HYDROXY-INDAN-1-YL)-AMIDE]
FORMUL      BEG    C38 H40 N2 O7

RESIDUE   BEH     83
CONECT      C01    4 O02  C03  C31 1H01 
CONECT      O02    2 C01 1H02 
CONECT      C03    4 C01  O04  C12 1H03 
CONECT      O04    2 C03  C05 
CONECT      C05    4 O04  C06 1H05 2H05 
CONECT      C06    3 C05  C07  C11 
CONECT      C07    3 C06  C08 1H07 
CONECT      C08    3 C07  C09 1H08 
CONECT      C09    3 C08  C10 1H09 
CONECT      C10    3 C09  C11 1H10 
CONECT      C11    3 C06  C10 1H11 
CONECT      C12    3 C03  O13  N14 
CONECT      O13    1 C12 
CONECT      N14    3 C12  C15 1H14 
CONECT      C15    4 N14  C16  C23 1H15 
CONECT      C16    3 C15  C17  C21 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 C16  C20  C22 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C15  C22  O24 1H23 
CONECT      O24    2 C23 1H24 
CONECT      C31    4 C01  O32  C33 1H31 
CONECT      O32    2 C31 1H32 
CONECT      C33    4 C31  O34  C42 1H33 
CONECT      O34    2 C33  C35 
CONECT      C35    4 O34  C36 1H35 2H35 
CONECT      C36    3 C35  C37  C41 
CONECT      C37    3 C36  C38 1H37 
CONECT      C38    3 C37  C39 1H38 
CONECT      C39    3 C38  C40 1H39 
CONECT      C40    3 C39  C41 1H40 
CONECT      C41    3 C36  C40 1H41 
CONECT      C42    3 C33  O43  N44 
CONECT      O43    1 C42 
CONECT      N44    3 C42  C45 1H44 
CONECT      C45    4 N44  C46 1H45 2H45 
CONECT      C46    3 C45  C47  C51 
CONECT      C47    3 C46  C48 1H47 
CONECT      C48    3 C47  C49 1H48 
CONECT      C49    3 C48  C50 1H49 
CONECT      C50    3 C49  C51 1H50 
CONECT      C51    3 C46  C50 1H51 
CONECT     1H51    1 C51 
CONECT     1H50    1 C50 
CONECT     1H49    1 C49 
CONECT     1H48    1 C48 
CONECT     1H47    1 C47 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 N44 
CONECT     1H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H37    1 C37 
CONECT     1H38    1 C38 
CONECT     1H39    1 C39 
CONECT     1H40    1 C40 
CONECT     1H41    1 C41 
CONECT     1H31    1 C31 
CONECT     1H32    1 O32 
CONECT     1H01    1 C01 
CONECT     1H02    1 O02 
CONECT     1H03    1 C03 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1H07    1 C07 
CONECT     1H08    1 C08 
CONECT     1H09    1 C09 
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H14    1 N14 
CONECT     1H15    1 C15 
CONECT     1H23    1 C23 
CONECT     1H24    1 O24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
END
HET    BEH             83
HETSYN     BEH INHIBITOR BEA435
HETNAM     BEH 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID
HETNAM   2 BEH BENZYLAMIDE (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 1H30 2H30 
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 1H21 2H21 3H21 
CONECT      C22    4 C20  C46 1H22 2H22 
CONECT      C46    4 C22 1H46 2H46 3H46 
CONECT      C23    3 C19  O24  N25 
CONECT      O24    1 C23 
CONECT      N25    3 C23  C26  H25 
CONECT      C26    4 N25 1H26 2H26 3H26 
CONECT      O32    2 C2   C33 
CONECT      C33    4 C34  O32 1H33 2H33 
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 1H11 2H11 3H11 
CONECT      C12    4 C10  C47 1H12 2H12 
CONECT      C47    4 C12 1H47 2H47 3H47 
CONECT      C13    3 C9   O14  N15 
CONECT      O14    1 C13 
CONECT      N15    3 C13  C16  H15 
CONECT      C16    4 N15 1H16 2H16 3H16 
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     1H30    1 C30 
CONECT     2H30    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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT      H25    1 N25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H27    1 O27 
CONECT      H28    1 O28 
CONECT      H8     1 N8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H15    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    BEI             96
HETSYN     BEI INHIBITOR BEA322
HETNAM     BEI N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-
HETNAM   2 BEI METHANE]
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 1H13 2H13 
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 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C26    3 C22  O27  N28 
CONECT      O27    1 C26 
CONECT      N28    3 C26  C29  H28 
CONECT      C29    4 N28 1H29 2H29 3H29 
CONECT      O30    2 C18  C31 
CONECT      C31    4 C01  O30 1H31 2H31 
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 1H39 2H39 3H39 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      C41    3 C37  O42  N43 
CONECT      O42    1 C41 
CONECT      N43    3 C41  C44  H43 
CONECT      C44    4 N43 1H44 2H44 3H44 
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     1H13    1 C13 
CONECT     2H13    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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H28    1 N28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 O32 
CONECT      H33    1 O33 
CONECT      H36    1 N36 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H43    1 N43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    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-
HETNAM   2 BEJ [VALYL-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  1HN  2HN  
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  1H8  2H8  3H8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    BEK             20
HETNAM     BEK 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE
FORMUL      BEK    C8 H5 N1 O2 F4

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  1H7  2H7  
CONECT      C8     4 C7  BR1  1H8  2H8  
CONECT     BR1     1 C8  
CONECT      C9     4 N2   C10 1H9  2H9  
CONECT      C10    4 C9  BR2  1H10 2H10 
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 1H12 2H12 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN3    1 N3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
END
HET    BEL             41
HETNAM     BEL 2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-
HETNAM   2 BEL DIOXOPROPYL)BENZAMIDE
FORMUL      BEL    C14 H14 N4 O7 BR2

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   1HN2 2HN2 
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     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    BEN             17
HETNAM     BEN BENZAMIDINE
FORMUL      BEN    C7 H8 N2

RESIDUE   BEO     12
CONECT      C1     3 C2   O1   O2  
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  1H4  2H4  3H4  
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    BEO             12
HETNAM     BEO BUTENOIC ACID
FORMUL      BEO    C4 H6 O2

RESIDUE   BEP     61
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3   N2  1H2  
CONECT      C3     4 C2   N3  1H3  2H3  
CONECT      O1     2 C1   C4  
CONECT      N2     3 C2   C8   C11 
CONECT      N3     3 C3   C12  C19 
CONECT      C4     4 O1   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C7  1H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C8     4 N2   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 N2   C10 1H11 2H11 
CONECT      C12    4 N3   C13 1H12 2H12 
CONECT      C13    3 C12  C14  C18 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C13  C17 1H18 
CONECT      C19    3 N3   C20  C24 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C19  C23 1H24 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H15    1 C15 
CONECT     1H14    1 C14 
CONECT     1H18    1 C18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
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 C1   CB   CG   CD  
CONECT      CB     4 N1  1HB  2HB  3HB  
CONECT      CG     4 N1  1HG  2HG  3HG  
CONECT      CD     4 N1  1HD  2HD   CE  
CONECT      CE     3 CD   OE1  OE2 
CONECT      OE1    1 CE  
CONECT      OE2    1 CE  
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   N2  1H3  2H3  
CONECT      N2     3 C3   HN2  C4  
CONECT      C4     3 N2   O    C5  
CONECT      O      1 C4  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      HN2    1 N2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
END
HET    BEQ             62
HETSYN     BEQ N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE,
HETSYN   2 BEQ COCOAMIDOPROPYLBETAINE
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  1H3  
CONECT      C4     3 C2   C9   C10 
CONECT      C5     3 C2   C11 1H5  
CONECT      C6     3 N1   C12 1H6  
CONECT      C7     4 N1   C10 1H7  2H7  
CONECT      C8     3 C3   C12  C13 
CONECT      C9     3 C4   C14 1H9  
CONECT      C10    4 C4   C7  1H10 2H10 
CONECT      C11    3 C5   C14  O1  
CONECT      C12    3 C6   C8   C15 
CONECT      C13    3 C8   C16 1H13 
CONECT      C14    3 C9   C11  O2  
CONECT      O1     2 C11  C17 
CONECT      C15    3 C12  C18  O3  
CONECT      C16    3 C13  C18 1H16 
CONECT      O2     2 C14  C17 
CONECT      C17    4 O1   O2  1H17 2H17 
CONECT      C18    3 C15  C16  O4  
CONECT      O3     2 C15  C19 
CONECT      O4     2 C18  C20 
CONECT      C19    4 O3  1H19 2H19 3H19 
CONECT      C20    4 O4  1H20 2H20 3H20 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H9     1 C9  
CONECT     1H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     1H3     1 C3  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H13    1 C13 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H16    1 C16 
END
HET    BER             43
HETNAM     BER BERBERINE
FORMUL      BER    C20 H18 N1 O4 1+

RESIDUE   BES     46
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      C1     4 N2   C6   C2   H1  
CONECT      C6     4 C1   C7  1H6  2H6  
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 1H13 2H13 
CONECT      C14    4 C13  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C5     3 C4   O1   O4  
CONECT      O1     2 C5   HO1 
CONECT      O4     1 C5  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H1     1 C1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      HN     1 N1  
CONECT      H4     1 C4  
xxCONECT      HO1    1 O1  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    BES             46
HETSYN     BES BESTATIN
HETNAM     BES 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-
HETNAM   2 BES PENTANOIC ACID
FORMUL      BES    C16 H24 N2 O4

RESIDUE   BET     20
CONECT      N      4 CA   C1   C2   C3  
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      C1     4 N   1H1  2H1  3H1  
CONECT      C2     4 N   1H2  2H2  3H2  
CONECT      C3     4 N   1H3  2H3  3H3  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    BET             20
HETNAM     BET TRIMETHYL GLYCINE
FORMUL      BET    C5 H12 N1 O2 1+

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   BF2      3
CONECT     BE      2 F1   F2  
CONECT      F1     1BE   
CONECT      F2     1BE   
END
HET    BF2              3
HETNAM     BF2 BERYLLIUM DIFLUORIDE
FORMUL      BF2    BE1 F2

RESIDUE   BF4      5
CONECT     BE      4 F1   F2   F3   F4  
CONECT      F1     1BE   
CONECT      F2     1BE   
CONECT      F3     1BE   
CONECT      F4     1BE   
END
HET    BF4              5
HETNAM     BF4 BERYLLIUM TETRAFLUORIDE ION
FORMUL      BF4    BE1 F4 2-

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     3BR    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 1HD2 2HD2 
CONECT      CD3    4 CD2  ND2 1HD3 2HD3 
CONECT      ND2    3 CD3  CD7  CD8 
CONECT      CD7    4 ND2 1HD7 2HD7 3HD7 
CONECT      CD8    4 ND2 1HD8 2HD8 3HD8 
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     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD7    1 CD7 
CONECT     2HD7    1 CD7 
CONECT     3HD7    1 CD7 
CONECT     1HD8    1 CD8 
CONECT     2HD8    1 CD8 
CONECT     3HD8    1 CD8 
CONECT      HN1    1 ND1 
END
HET    BFA             40
HETNAM     BFA 9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO-
HETNAM   2 BFA ETHYL)-AMIDE
FORMUL      BFA    C17 H17 N4 O1 BR1

RESIDUE   BFB     40
CONECT      OAE    1 CAU 
CONECT      CAU    3 OAE  CAZ  NAA 
CONECT      NAA    3 CAU 1HAA 2HAA 
CONECT      CAZ    4 CAU  CAO  NAS  HAZ 
CONECT      CAO    4 CAZ  CAM 1HAO 2HAO 
CONECT      CAM    4 CAO  CAN 1HAM 2HAM 
CONECT      CAN    4 CAM  NAR 1HAN 2HAN 
CONECT      NAR    3 CAN  CAV HNAR 
CONECT      CAV    3 NAR  NAC  CAP 
CONECT      CAP    4 CAV 1HAP 2HAP 3HAP 
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  CAL  CAK 
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     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT      HAZ    1 CAZ 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     HNAR    1 NAR 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     3HAP    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-
HETSYN   2 BFB ORNITHINE AMIDE
HETNAM     BFB N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]
HETNAM   2 BFB BENZAMIDE
FORMUL      BFB    C14 H20 N4 O2

RESIDUE   BFC     44
CONECT      C      3 CA   O    H   
CONECT      O      1 C   
CONECT      CA     4 C    CB  1HA  2HA  
CONECT      CB     4 CA   OB   CC   HB  
CONECT      OB     2 CB   HOB 
CONECT      CC     4 CB   CD  1HC  2HC  
CONECT      CD     4 CC   CE  1HD  2HD  
CONECT      CE     4 CD   CF  1HE  2HE  
CONECT      CF     4 CE   CG  1HF  2HF  
CONECT      CG     4 CF   CH  1HG  2HG  
CONECT      CH     4 CG   CI  1HH  2HH  
CONECT      CI     4 CH   CJ  1HI  2HI  
CONECT      CJ     4 CI   CK  1HJ  2HJ  
CONECT      CK     4 CJ   CL  1HK  2HK  
CONECT      CL     4 CK   CM  1HL  2HL  
CONECT      CM     4 CL  1HM  2HM  3HM  
CONECT      H      1 C   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HB     1 CB  
CONECT      HOB    1 OB  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT     1HJ     1 CJ  
CONECT     2HJ     1 CJ  
CONECT     1HK     1 CK  
CONECT     2HK     1 CK  
CONECT     1HL     1 CL  
CONECT     2HL     1 CL  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    BFC             44
HETNAM     BFC (R)-3-HYDROXYTETRADECANAL
FORMUL      BFC    C14 H28 O2

RESIDUE   BFD     20
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  1HB  2HB  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    2 CG  BE   
CONECT      OD2    2 CG   HD2 
CONECT      OXT    2 C    HXT 
CONECT     BE      4 OD1  F1   F2   F3  
CONECT      F1     1BE   
CONECT      F2     1BE   
CONECT      F3     1BE   
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 OD2 
xxCONECT      HXT    1 OXT 
END
HET    BFD             20
HETNAM     BFD ASPARTATE BERYLLIUM TRIFLUORIDE
FORMUL      BFD    C4 H7 N1 O4 BE1 F3

RESIDUE   BFI     39
CONECT      C2     3 C5   H2   C4  
CONECT      C3     3 C7   H3   C6  
CONECT      C4     3 C2   C8   C7  
CONECT      C5     3 C2   C6   F9  
CONECT      C6     3 C3   C5   H6  
CONECT      C7     3 C3   C4   C11 
CONECT      C8     4 C4   C18  C39  C22 
CONECT      F9     1 C5  
CONECT      C11    3 C7   N17  O16 
CONECT      O13    1 C22 
CONECT      N14    3 H14  C21  C39 
CONECT      O15    1 C21 
CONECT      O16    1 C11 
CONECT      N17    3 C11  C22  C23 
CONECT      C18    4 C8   C21 1H18 2H18 
CONECT      C21    3 N14  O15  C18 
CONECT      C22    3 C8   O13  N17 
CONECT      C23    4 N17 1H23 2H23  C25 
CONECT      C25    3 C23  C28  C29 
CONECT      C27    3 C31 BR36  C30 
CONECT      C28    3 C25  H28  C31 
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      H14    1 N14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H28    1 C28 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
END
HET    BFI             39
HETSYN     BFI MINALRESTAT
HETNAM     BFI 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-
HETNAM   2 BFI FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',
HETNAM   3 BFI 3,5'(2H)-TETRONE
FORMUL      BFI    C19 H11 N2 O4 BR1 F2

RESIDUE   BFL     31
CONECT      C1     3 C12  H1   C8  
CONECT      C2     3 C15  H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C13  H4  
CONECT      C5     4 C6   H5   C9   C7  
CONECT      C6     3 C5   O1   O2  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C8     3 C1   C9   H8  
CONECT      C9     3 C5   C8   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C1   C11  C13 
CONECT      C13    3 C4   C12  C14 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C2   C14  H15 
CONECT      O1     2 C6   HO1 
CONECT      O2     1 C6  
xxCONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H1     1 C1  
CONECT      H8     1 C8  
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    BFL             31
HETNAM     BFL 2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID
FORMUL      BFL    C15 H14 O2

RESIDUE   BFP     34
CONECT      P1     4 O1   O1P  O2P  O3P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O1     2 P1   C1  
CONECT      C1     4 O1   C2  1H1  2H1  
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  1H6  2H6  
CONECT      O6     2 C6   P2  
CONECT      P2     4 O6   O4P  O5P  O6P 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    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 O5   O2   C7   O3  
CONECT      O2     2 P1   HO2 
CONECT      O3     2 P1   HO3 
CONECT      O5     1 P1  
CONECT      C7     4 P1   C16  O14  P8  
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 1H16 2H16 
CONECT      C19    4 C16  N22 1H19 2H19 
CONECT      N22    3 C19  C23  C39 
CONECT      C23    4 N22  C26 1H23 2H23 
CONECT      C26    4 C23  C29 1H26 2H26 
CONECT      C29    4 C26  C32 1H29 2H29 
CONECT      C32    4 C29  C35 1H32 2H32 
CONECT      C35    4 C32 1H35 2H35 3H35 
CONECT      C39    4 N22 1H39 2H39 3H39 
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
CONECT     HO10    1 O10 
CONECT     HO12    1 O12 
CONECT     HO14    1 O14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    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   BFS     33
CONECT      C1     3 C    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   F5  
CONECT      C6     3 C1   C5   H6  
CONECT      C      3 C1   N    O   
CONECT      CE1    4 CE2  C1'  N    HE1 
CONECT      CE2    4 CE1 1HE2 2HE2 3HE2 
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     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     3HE2    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 N1 O2 BR1 F1

RESIDUE   BFT     56
CONECT      CM2    4 C2A 1HM2 2HM2 3HM2 
CONECT      N3     3 C2   C4   C7A 
CONECT      C2     3 N3   O5   H2  
CONECT      S1     2 CB1  C5  
CONECT      C5     4 S1   C6   C4   H5  
CONECT      C4     4 N3   C5   CM4  H4  
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
CONECT      O7     2 C7   P1  
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 CM2  N1A  N3A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N3A  C5A  N4A 
CONECT      N4A    3 C4A 1H4A 2H4A 
CONECT      C5A    3 C4A  C7A  C6A 
CONECT      C6A    3 N1A  C5A  H6A 
CONECT      C7A    4 N3   C5A 1H7A 2H7A 
CONECT      P1     4 O7   O1   O3   O2  
CONECT      O1     1 P1  
CONECT      O2     2 P1   HO2 
CONECT      O3     2 P1   HO3 
CONECT      O5     1 C2  
CONECT      CB1    3 S1   CB2  OB1 
CONECT      OB1    1 CB1 
CONECT      CB2    3 CB1  CB7  CB3 
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     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H4A    1 N4A 
CONECT     2H4A    1 N4A 
CONECT      H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    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     3BR    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 1H13 2H13 
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 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H22    1 O22 
CONECT      H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H12    1 C12 
CONECT      HN8    1 N8  
CONECT      H11    1 N11 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H3     1 C3  
END
HET    BFU             43
HETSYN     BFU MSC204
HETNAM     BFU 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-
HETNAM   2 BFU PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA
FORMUL      BFU    C18 H17 N3 O3 BR1 F1

RESIDUE   BG3     24
CONECT      C1     3 O5   O1   C2  
CONECT      C2     4 C1   H2   N1   C3  
CONECT      C3     4 C2   C4   H3   C6  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N1   H5   S1  
CONECT      C6     4 C3  1H6  2H6  3H6  
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      HO5    1 O5  
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO4    1 O4  
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 O3   O1   C2  
CONECT      C2     4 C1   N1   H2   C3  
CONECT      C3     4 C2   H3   C4   C6  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   H5   N1   N2  
CONECT      C6     4 C3  1H6  2H6  3H6  
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  1H7  2H7  3H7  
CONECT      O3     1 C1  
CONECT      HO2    1 O2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    BG4             26
HETNAM     BG4 5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-
HETNAM   2 BG4 CARBOXYLIC ACID
FORMUL      BG4    C7 H14 N2 O3

RESIDUE   BG5     23
CONECT      C1     3 O3   O1   C2  
CONECT      C2     4 C1   N1   H2   C3  
CONECT      C3     4 C2   H3   C4   C6  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   H5   N1   N2  
CONECT      C6     4 C3  1H6  2H6  3H6  
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      HO2    1 O2  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
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   HC1 
CONECT      C2     4 C1   C3   O2   HC2 
CONECT      O1     2 C1   HO1 
CONECT      O5     2 C1   C5  
CONECT      C3     4 C2   C4   O3   HC3 
CONECT      O2     2 C2   HO2 
CONECT      C4     4 C3   C5   O4   HC4 
CONECT      O3     2 C3   HO3 
CONECT      C5     4 O5   C4   C6   HC5 
CONECT      O4     2 C4   HO4 
CONECT      C6     4 C5   O6  1HC6 2HC6 
CONECT      O6     2 C6   P   
CONECT      P      4 O6   O1P  O2P  O3P 
CONECT      O1P    2 P   1H1O 
CONECT      O2P    2 P   2H2O 
CONECT      O3P    1 P   
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HO1    1 O1  
CONECT      HC3    1 C3  
CONECT      HO2    1 O2  
CONECT      HC4    1 C4  
CONECT      HO3    1 O3  
CONECT      HC5    1 C5  
CONECT      HO4    1 O4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
xxCONECT     1H1O    1 O1P 
xxCONECT     2H2O    1 O2P 
END
HET    BG6             29
HETNAM     BG6 BETA-D-GLUCOSE-6-PHOSPHATE
FORMUL      BG6    C6 H13 O9 P1

RESIDUE   BGC     24
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  1H6C 2H6C 
CONECT      C1     4 C2   O1   O5   H1  
CONECT      O1     2 C1   HA  
CONECT      O2     2 C2   HB  
CONECT      O3     2 C3   HC  
CONECT      O4     2 C4   HD  
CONECT      O5     2 C5   C1  
CONECT      O6     2 C6   H6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    BGC             24
HETNAM     BGC BETA-D-GLUCOSE
FORMUL      BGC    C6 H12 O6

RESIDUE   BGD     88
CONECT      C1     3 O2   C17  N18 
CONECT      O2     1 C1  
CONECT      C3     4 C4   C17 1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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 1H22 2H22 
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 1H38 2H38 
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 1H54 2H54 
xxCONECT      H50    1 O50 
xxCONECT      H51    1 O51 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H37    1 C37 
CONECT      H36    1 N36 
CONECT     1H54    1 N54 
CONECT     2H54    1 N54 
CONECT      H19    1 C19 
CONECT      H18    1 N18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
xxCONECT      H35    1 O35 
xxCONECT      H34    1 O34 
CONECT      H17    1 C17 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      H7     1 O7  
CONECT      H16    1 N16 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H11    1 C11 
END
HET    BGD             88
HETSYN     BGD 4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-
HETSYN   2 BGD PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-
HETSYN   3 BGD (DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-
HETSYN   4 BGD BUTYRIC ACID
HETNAM     BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-
HETNAM   2 BGD PHENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-
HETNAM   3 BGD PHENYLALANINEAMIDE
FORMUL      BGD    C32 H34 N4 O12 F4 P2

RESIDUE   BGF     41
CONECT      CA     3 CB   C1   O1  
CONECT      CB     3 CA   CB'  HB  
CONECT      CB'    3 CB   CA'  HB' 
CONECT      CA'    3 CB'  C1'  O1  
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  1HN1 2HN1 
CONECT      N2     3 C7  1HN2 2HN2 
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' 1H1' 2H1' 
CONECT      N2'    3 C7' 1H2' 2H2' 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1H2'    1 N2' 
CONECT     2H2'    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 1H7  2H7  
CONECT      O12    2 C7   C14 
CONECT      C14    3 O12  O15  O16 
CONECT      O15    1 C14 
CONECT      O16    2 C14  H16 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H16    1 O16 
END
HET    BGG             19
HETNAM     BGG CARBONIC ACID MONOBENZYL ESTER
FORMUL      BGG    C8 H8 O3

RESIDUE   BGL     48
CONECT      C1     4 C2   O5   O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   C1' 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6   H61  H62 
CONECT      O6     2 C6   HO6 
CONECT      C1'    4 O2   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  C8' 1H7' 2H7' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
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     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
END
HET    BGL             48
HETNAM     BGL B-2-OCTYLGLUCOSIDE
FORMUL      BGL    C14 H28 O6

RESIDUE   BGM     37
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H2  2H2  
CONECT      N1     3 C2   C6   H1  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     BR      1 C8  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3T    1 O3* 
END
HET    BGM             37
HETNAM     BGM 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      BGM    C10 H13 N5 O7 P1 BR1

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  1H6  2H6  
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
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   HO6 
CONECT      O7     1 C7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    BGN             36
HETSYN     BGN N-BUTANOYL-GLUCOSAMINE
HETNAM     BGN N-BUTANOYL-2-AMINO-2-DEOXY-GLUCOPYRANOSIDE
FORMUL      BGN    C10 H19 N1 O6

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  1H6  2H6  
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    BGP             29
HETNAM     BGP BETA-GALACTOSE-6-PHOSPHATE
FORMUL      BGP    C6 H13 O9 P1

RESIDUE   BGS     32
CONECT      C2*    4 CS   S1  1H2* 2H2* 
CONECT      O2*    1 S1  
CONECT      C5     4 O5   C6   C4   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C2     4 C3   C1   O2   H2  
CONECT      C4     4 C5   O4   C3   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* 1HS  2HS  3HS  
CONECT      O1*    1 S1  
CONECT     1HS     1 CS  
CONECT     2HS     1 CS  
CONECT     3HS     1 CS  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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    BGS             32
HETNAM     BGS BETA-D-GLUCOPYRANOSYLSULFONYLETHANE
FORMUL      BGS    C8 H16 O7 S1

RESIDUE   BGT     32
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   NE2  OE1 
CONECT      OE1    1 CD  
CONECT      NE2    3 CD  1HE2 2HE2 
CONECT      CT     4 C1   C2   C3   OXT 
CONECT      C1     4 CT  1H1  2H1  3H1  
CONECT      C2     4 CT  1H2  2H2  3H2  
CONECT      C3     4 CT  1H3  2H3  3H3  
CONECT      C      3 OXT  O    CA  
CONECT      O      1 C   
CONECT      OXT    2 CT   C   
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 CB   C    N    HA  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE2    1 NE2 
CONECT     2HE2    1 NE2 
END
HET    BGT             32
HETSYN     BGT GLUTAMINE T-BUTYL ESTER
HETNAM     BGT TERT-BUTYL D-ALPHA-GLUTAMINATE
FORMUL      BGT    C9 H18 N2 O3

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  1HC6 2HC6 3HC6 
CONECT      O1     1 C1  
CONECT      N1     3 C2   C5   HN1 
CONECT      O2     2 C1   HO2 
xxCONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT      HN1    1 N1  
CONECT      HC5    1 C5  
CONECT      HC4    1 C4  
CONECT      HC3    1 C3  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
END
HET    BGX             18
HETNAM     BGX 4-METHYL-PYRROLINE-5-CARBOXYLIC ACID
FORMUL      BGX    C6 H9 N1 O2

RESIDUE   BH0     43
CONECT      C1     3 C9   C2   N3  
CONECT      C2     2 C1   C3  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     2 C3   C5  
CONECT      C5     2 C4   C6  
CONECT      C6     2 C5   C7  
CONECT      C7     2 C6   C8  
CONECT      C8     2 C3   C7  
CONECT      C9     3 C1   C10  O1  
CONECT      O1     1 C9  
CONECT      C10    2 C9   N1  
CONECT      N1     3 C10  S1   N2  
CONECT      S1     4 N1   C12  O2   O8  
CONECT      O2     1 S1  
CONECT      N2     3 N1   C11  C15 
CONECT      N3     3 C1   C14  C11 
CONECT      C11    3 N2   N3   O3  
CONECT      O3     1 C11 
CONECT      C14    2 N3   C22 
CONECT      C15    2 N2   C28 
CONECT      C12    3 S1   C32  C31 
CONECT      C17    2 C22  C18 
CONECT      C18    2 C17  C19 
CONECT      C19    3 C18  O4   C20 
CONECT      C20    2 C19  C21 
CONECT      C21    2 C20  C22 
CONECT      C22    3 C14  C17  C21 
CONECT      C23    2 C24  C28 
CONECT      C24    2 C23  C25 
CONECT      C25    3 C24  C26  O5  
CONECT      C26    2 C25  C27 
CONECT      C27    2 C26  C28 
CONECT      C28    3 C15  C23  C27 
CONECT      O4     1 C19 
CONECT      O5     1 C25 
CONECT      C31    2 C12  C33 
CONECT      C32    2 C12  C34 
CONECT      O8     1 S1  
CONECT      C33    3 C31  C16  C13 
CONECT      C34    2 C32  C13 
CONECT      C13    2 C33  C34 
CONECT      C16    2 C33  N4  
CONECT      N4     1 C16 
END
HET    BH0             43
HETNAM     BH0 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-
HETNAM   2 BH0 OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE
FORMUL      BH0    C32 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 1HED 2HED 3HED 
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 1HMD 2HMD 3HMD 
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 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      C2C    4 C3C  CMC  C1C  H2C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
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 1HBB 2HBB 3HBB 
CONECT      OBB    1 CAB 
CONECT      C2B    3 C3B  CMB  C1B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
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 1HMA 2HMA 3HMA 
CONECT      C2A    4 C3A  C1A  CAA  H2A 
CONECT      C1A    3 CHA  C2A  NA  
CONECT      NA     3 C4A  C1A  HA  
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  C1  
CONECT      C1     4 O2A  C2  1H1C 2H1C 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4C 2H4C 3H4C 
CONECT      C5     4 C3   C6  1H5C 2H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9C 2H9C 3H9C 
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HBD    1 CBD 
CONECT     1HED    1 CED 
CONECT     2HED    1 CED 
CONECT     3HED    1 CED 
CONECT      HD     1 ND  
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HHD    1 CHD 
CONECT      H3C    1 C3C 
CONECT      HC     1 NC  
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT      H2C    1 C2C 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HHC    1 CHC 
CONECT      HB     1 NB  
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HHB    1 CHB 
CONECT      H3A    1 C3A 
CONECT      HA     1 NA  
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT      H2A    1 C2A 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H2     1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H8     1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    BH1            143
HETNAM     BH1 BACTERIOPHEOPHYTIN
FORMUL      BH1    C55 H78 N4 O6

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  1H7  2H7  
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 1H17 2H17 3H17 
CONECT      O16    2 C15  H16 
CONECT      C15    4 C17  O16  C13  H15 
CONECT      N11    3 C2  1H11 2H11 
CONECT      O12    1 C4  
CONECT      C13    4 C6   C15  O14  H13 
CONECT      O14    2 C13  H14 
CONECT      HN8    1 N8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      HN5    1 N5  
CONECT      HN3    1 N3  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H16    1 O16 
CONECT      H15    1 C15 
CONECT     1H11    1 N11 
CONECT     2H11    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   BH7     51
CONECT      N1     3 C2   C5   HN1 
CONECT      C2     4 N1   C3   C6  1H2  
CONECT      C3     4 C2   N4   C8  1H3  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     3 N1   N4   O9  
CONECT      C6     4 C2   S7  1H6  2H6  
CONECT      S7     2 C6   C8  
CONECT      C8     4 C3   S7   C10 1H8  
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     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT      HN4    1 N4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     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 
xxCONECT      H29    1 O23 
END
HET    BH7             51
HETSYN     BH7 6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-
HETSYN   2 BH7 PENTANOYLAMINO]-HEXANOIC ACID
HETNAM     BH7 E-AMINO BIOTINYL CAPROIC ACID
FORMUL      BH7    C16 H27 N3 O4 S1

RESIDUE   BHA     18
CONECT      C1'    3 C1   O1'  O2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1' 'HO2 
CONECT      C1     3 C1'  C6   C2  
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  1HN4 2HN4 
CONECT     'HO2    1 O2' 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO2    1 O2  
CONECT     1HN4    1 N4  
CONECT     2HN4    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  1HN4 2HN4 
CONECT      C6     3 N4   C5   C1  
CONECT      C1     3 C6   H1   C2  
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  1HN2 2HN2 
CONECT      N1     3 C8   C7   HN1 
CONECT      C7     3 N1   C41  O1  
CONECT      O1     1 C7  
CONECT      C41    3 C3   C7   C5  
CONECT      C5     3 C6   C41  H5  
CONECT      C9     4 C2  1H9  2H9   S1  
CONECT      S1     2 C9   C16 
CONECT      C16    4 S1  1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  N18 
CONECT      N18    3 C17  C20  C19 
CONECT      C20    4 N18 1H20 2H20 3H20 
CONECT      C19    4 N18 1H19 2H19 3H19 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H1     1 C1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      HN1    1 N1  
END
HET    BHB             39
HETNAM     BHB 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-
HETNAM   2 BHB QUINAZOLIN-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 
xxCONECT      H12    1 O12 
xxCONECT      H22    1 O22 
xxCONECT      H32    1 O32 
xxCONECT      H42    1 O42 
xxCONECT      H52    1 O52 
xxCONECT      H62    1 O62 
END
HET    BHC             30
HETNAM     BHC BENZENE HEXACARBOXYLIC ACID
FORMUL      BHC    C12 H6 O12

RESIDUE   BHD     17
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG   OB   HB  
CONECT      OB     2 CB   HOB 
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    1 CG  
CONECT      OD2    2 CG   HOD 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HOB    1 OB  
xxCONECT      HOD    1 OD2 
xxCONECT      HXT    1 OXT 
END
HET    BHD             17
HETNAM     BHD BETA-HYDROXYASPARTIC ACID
FORMUL      BHD    C4 H7 N1 O5

RESIDUE   BHF     33
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  O2  
CONECT      O2     1 C9  
CONECT      C10    3 C9   C19  C11 
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   C6   C2  
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' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5' 1H6' 2H6' 3H6' 
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     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    1 C6' 
END
HET    BHG             42
HETNAM     BHG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL
FORMUL      BHG    C12 H24 O6

RESIDUE   BHH     22
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2   NE  1H1  2H1  
CONECT      NE     3 C1   CZ  1HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ   OH  1HH1 
CONECT      NH2    2 CZ  1HH2 
CONECT      OH     2 NH1 1HH  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1HE     1 NE  
CONECT     1HH2    1 NH2 
CONECT     1HH1    1 NH1 
CONECT     1HH     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   1H10 2H10 
CONECT      C11    4 C14 1H11 2H11 3H11 
CONECT      C12    4 C13  O15 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    BHI             29
HETNAM     BHI 4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
FORMUL      BHI    C5 H13 O8 P2 BR1

RESIDUE   BHL     21
CONECT     BR1     1 C1  
CONECT      C1     4BR1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   O7  1H6  2H6  
CONECT      O7     2 C6   HO7 
CONECT      HO7    1 O7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    BHL             21
HETSYN     BHL 6-BROMOHEXANOL
HETNAM     BHL 6-BROMOHEXAN-1-OL
FORMUL      BHL    C6 H13 O1 BR1

RESIDUE   BHM     31
CONECT     BRAI    1 C13 
CONECT      C13    4BRAI  C11 1H13 2H13 
CONECT      C11    4 C13  C12  O11  C10 
CONECT      O11    2 C11  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C10    3 C11  O10  N09 
CONECT      O10    1 C10 
CONECT      N09    3 C10  C06  H09 
CONECT      C06    3 N09  C01  C05 
CONECT      C05    3 C06  C04  H05 
CONECT      C01    3 C06  C02  H01 
CONECT      C02    3 C01  C03  H02 
CONECT      C03    3 C02  C04  N08 
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H11    1 O11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H09    1 N09 
CONECT      H01    1 C01 
CONECT      H02    1 C02 
CONECT      H05    1 C05 
END
HET    BHM             31
HETNAM     BHM (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-
HETNAM   2 BHM (TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
FORMUL      BHM    C11 H10 N2 O4 BR1 F3

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   N    O1  
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 1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
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 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      N      3 C13  C14  H   
CONECT      C14    4 N    C15  C29  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  O3   O4T 
CONECT      O3     1 C31 
CONECT      O4T    2 C31  HXT 
CONECT      C22    4 O2   C23 1H22 2H22 
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      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H      1 N   
xxCONECT      HXT    1 O4T 
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 HO2  C4  
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  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    4 C7  1H10 2H10 3H10 
CONECT      C11    4 C5   C12  C13  C14 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO1    1 O1  
CONECT      H6     1 C6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
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   BHS     32
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
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  1H7  2H7  
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' 1H3' 2H3' 3H3' 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN8    1 N8  
CONECT      HN5    1 N5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      H1'    1 C1' 
CONECT      HO1    1 O1' 
CONECT      H2'    1 C2' 
CONECT      HO2    1 O2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
END
HET    BHS             32
HETNAM     BHS 6S-5,6,7,8-TETRAHYDROBIOPTERIN
FORMUL      BHS    C9 H15 N5 O3

RESIDUE   BI1     55
CONECT      CBD    4 NBC 1HBD 2HBD 3HBD 
CONECT      NBC    3 CBD  CBE  CBB 
CONECT      CBE    4 NBC 1HBE 2HBE 3HBE 
CONECT      CBB    4 NBC  CBA 1HBB 2HBB 
CONECT      CBA    4 CBB  CAY 1HBA 2HBA 
CONECT      CAY    4 CBA  NAH 1HAY 2HAY 
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     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     3HBD    1 CBD 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     3HBE    1 CBE 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HAY    1 CAY 
CONECT     2HAY    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 
CONECT      HAO    1 NAO 
END
HET    BI1             55
HETSYN     BI1 RBT205 INHIBITOR
HETNAM     BI1 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-
HETNAM   2 BI1 INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI1    C25 H24 N4 O2

RESIDUE   BI2     59
CONECT      CBD    4 NBC 1HBD 2HBD 3HBD 
CONECT      NBC    3 CBD  CBG  CBB 
CONECT      CBG    4 NBC  CBF 1HBG 2HBG 
CONECT      CBF    4 CBG  CBE 1HBF 2HBF 
CONECT      CBE    4 CBF  CBB 1HBE 2HBE 
CONECT      CBB    4 NBC  CBE  CBA  HBB 
CONECT      CBA    4 CBB  CAY 1HBA 2HBA 
CONECT      CAY    4 CBA  NAH 1HAY 2HAY 
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     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     3HBD    1 CBD 
CONECT     1HBG    1 CBG 
CONECT     2HBG    1 CBG 
CONECT      HBB    1 CBB 
CONECT     1HBF    1 CBF 
CONECT     2HBF    1 CBF 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HAY    1 CAY 
CONECT     2HAY    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 
CONECT      HAO    1 NAO 
END
HET    BI2             59
HETNAM     BI2 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]
HETNAM   2 BI2 ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI2    C27 H26 N4 O2

RESIDUE   BI3     49
CONECT      NBC    32HBC 1HBC  CBB 
CONECT      CBB    4 NBC  CBA 1HBB 2HBB 
CONECT      CBA    4 CBB  CAY 1HBA 2HBA 
CONECT      CAY    4 CBA  NAH 1HAY 2HAY 
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     1HBC    1 NBC 
CONECT     2HBC    1 NBC 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HAY    1 CAY 
CONECT     2HAY    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 
CONECT      HAO    1 NAO 
END
HET    BI3             49
HETSYN     BI3 INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN
HETSYN   2 BI3 KINASE-1
HETNAM     BI3 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-
HETNAM   2 BI3 1H-PYRROLE-2,5-DIONE
FORMUL      BI3    C23 H20 N4 O2

RESIDUE   BI5     39
CONECT      N1     2 C5   C1  
CONECT      C1     3 N1   C6   C2  
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  1H6  2H6  
CONECT      N2     3 C6   C7   HN2 
CONECT      C7     3 N2   O2   C8  
CONECT      C8     3 C7   C13  C9  
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   C19  C15 
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      HN2    1 N2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
END
HET    BI5             39
HETNAM     BI5 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE
FORMUL      BI5    C19 H16 N2 O2

RESIDUE   BI8     52
CONECT      CB0    4 NAO 1HB0 2HB0 3HB0 
CONECT      NBC    31HBC 2HBC  CBB 
CONECT      CBB    4 NBC 1HBB 2HBB  CBA 
CONECT      CBA    4 CBB 1HBA 2HBA  CAY 
CONECT      CAY    4 CBA 1HAY 2HAY  NAH 
CONECT      NAH    3 CAY  CAW  CAE 
CONECT      CAW    3 NAH  HAW  CAG 
CONECT      CAE    3 NAH  CAF  CAD 
CONECT      CAF    3 CAE  HAF  CAA 
CONECT      CAA    3 CAF  HAA  CAB 
CONECT      CAB    3 CAA  HAB  CAC 
CONECT      CAC    3 CAB  HAC  CAD 
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  HAU  CAV 
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  HAP  CAQ 
CONECT      CAQ    3 CAP  HAQ  CAR 
CONECT      CAR    3 CAQ  HAR  CAS 
CONECT      CAS    3 CAR  HAS  CAN 
CONECT      CAN    3 CAM  CAS  NAO 
CONECT      NAO    3 CB0  CAN  CAL 
CONECT      CAL    3 CAK  NAO  HAL 
CONECT     1HB0    1 CB0 
CONECT     2HB0    1 CB0 
CONECT     3HB0    1 CB0 
CONECT      HAL    1 CAL 
CONECT      HAS    1 CAS 
CONECT      HAR    1 CAR 
CONECT      HAQ    1 CAQ 
CONECT      HAP    1 CAP 
CONECT      HAU    1 NAU 
CONECT      HAW    1 CAW 
CONECT      HAC    1 CAC 
CONECT      HAB    1 CAB 
CONECT      HAA    1 CAA 
CONECT      HAF    1 CAF 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HBC    1 NBC 
CONECT     2HBC    1 NBC 
END
HET    BI8             52
HETNAM     BI8 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-
HETNAM   2 BI8 INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI8    C24 H22 N4 O2

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 1H12 2H12 
CONECT      N14    3 O17  O18  C28 
CONECT      C16    4 C21  N23 1H16 2H16 
CONECT      O17    1 N14 
CONECT      O18    1 N14 
CONECT      C19    3 C11  C28  H19 
CONECT      C21    4 N2   C16 1H21 2H21 
CONECT      C22    4 C6   C27 1H22 2H22 
CONECT      N23    3 C12  C16  C27 
CONECT      C24    3 C26  C33  C37 
CONECT      C25    4 N2   C12 1H25 2H25 
CONECT      C26    3 C24  C31  H26 
CONECT      C27    4 C22  N23 1H27 2H27 
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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H10    1 C10 
CONECT      H5     1 O5  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H9     1 O9  
CONECT      H37    1 C37 
CONECT      H19    1 C19 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H26    1 C26 
END
HET    BIA             51
HETSYN     BIA BIA 3-335
HETNAM     BIA 1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-
HETNAM   2 BIA (TRIFLUOROMETHYL) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE
FORMUL      BIA    C20 H20 N3 O5 F3

RESIDUE   BIB     15
CONECT      O7     1 C5  
CONECT      C5     3 O7   C3   O6  
CONECT      O6     1 C5  
CONECT      C3     4 C5   C4   H3   C2  
CONECT      C2     4 C3  1H2  2H2  3H2  
CONECT      C4     4 C3   N1  1H4  2H4  
CONECT      N1     3 C4  1HN1 2HN1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    BIB             15
HETNAM     BIB BETA-AMINO ISOBUTYRATE
FORMUL      BIB    C4 H8 N1 O2

RESIDUE   BIC     39
CONECT      C1     4 C2   N2   C8   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   N1  1H3  2H3  
CONECT      C4     4 C5   N1  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
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  1HN3 2HN3 
CONECT      C9     4 C6   C10 1H9  2H9  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H8     1 C8  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H9     1 C9  
CONECT     2H9     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-
HETNAM   2 BIC DIAZANONAN-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 1H17 2H17 3H17 
CONECT      C15    4 C16  C14  O4   H15 
CONECT      O4     2 C15  HO4 
CONECT      C14    4 C15  N1  1H14 2H14 
CONECT      N1     3 C14  C13  HN1 
CONECT      C13    3 N1   O3   C12 
CONECT      O3     1 C13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9   O2   H11 
CONECT      C9     4 C11  C10  C8   H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      O2     2 C11  C6  
CONECT      C6     4 C7   O2   C5   H6  
CONECT      C5     4 C6   C4  1H5  2H5  
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  1H1  2H1  3H1  
CONECT      N2     3 C18  C19  HN2 
CONECT      C19    4 N2   C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  O6   C23  H22 
CONECT      C23    4 C22  C25  C24  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  O7   C28  O6  
CONECT      O6     2 C22  C27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32  O7   H31 
CONECT      O7     2 C27  C31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C36  C35  H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    3 C34  C37  H36 
CONECT      C37    3 C36  C38  C39 
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT      C39    4 C37  O8   C40  H39 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      O8     2 C39  HO8 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H15    1 C15 
CONECT      HO4    1 O4  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HN1    1 N1  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HN2    1 N2  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    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-
HETSYN   2 BID HYDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-
HETSYN   3 BID DIOXASPIRO[5.5]UNDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S,
HETSYN   4 BID 3S,6R)-3-METHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO
HETSYN   5 BID -2H-PYRAN-2-YL}ACETYL)AMINO]BUTANAMIDE
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      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
END
HET    BIE             28
HETNAM     BIE (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
FORMUL      BIE    C13 H9 N1 O5

RESIDUE   BIF     33
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   OXT  O   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD2    3 CG   HD2  CE2 
CONECT      CE2    3 CD2  HE2  CZ  
CONECT      CZ     3 CE2  CE1  C12 
CONECT      CE1    3 CZ   HE1  CD1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      C8     3 C13  H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 CZ   C11  C13 
CONECT      C13    3 C8   C12  H13 
CONECT      O      1 C   
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT      H13    1 C13 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
END
HET    BIF             33
HETSYN     BIF BIPHENYLALANINE
HETNAM     BIF (R)-2-AMINO-3-(4-PHENYLCYCLOHEXYL)PROPANOIC ACID
FORMUL      BIF    C15 H15 N1 O2

RESIDUE   BIH     26
CONECT      O31    1 S3  
CONECT      S3     4 O31  C2   O32  O3  
CONECT      O32    1 S3  
CONECT      O3     2 S3   HO3 
CONECT      C2     3 S3   C4   C1  
CONECT      C1     3 C2   H1   C   
CONECT      C      3 C1   H    C8A 
CONECT      C8A    3 C    C4A  C5  
CONECT      C5     3 C8A  C7   H5  
CONECT      C4A    3 C8A  C9   C4  
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      HO6    1 O6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H      1 C   
CONECT      H5     1 C5  
CONECT      HO3    1 O3  
END
HET    BIH             26
HETSYN     BIH 2,6-NAPHTHALENEDISULFONIC ACID; 2,6-
HETSYN   2 BIH NAPHTHALENEDISULPHONIC ACID
HETNAM     BIH NAPHTHALENE-2,6-DISULFONIC ACID
FORMUL      BIH    C10 H8 O6 S2

RESIDUE   BIK     23
CONECT      O6     2 C6   HO6 
CONECT      C6     3 O6   C5   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C8A 
CONECT      C8A    3 C8   C4A  C1  
CONECT      C4A    3 C8A  C4   C5  
CONECT      C5     3 C6   C4A  H5  
CONECT      C4     3 C4A  C3   H4  
CONECT      C1     3 C8A  H1   C2  
CONECT      C2     3 C1   C3   O2  
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 
xxCONECT      H32    1 O32 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO6    1 O6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H1     1 C1  
CONECT      HO2    1 O2  
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   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  N10  C14 
CONECT      C11    3 C8   N10  C15 
CONECT      C12    3 C7   C9   C13 
CONECT      C13    3 C12  O3A  O3B 
CONECT      C14    3 C9   O4A  O4B 
CONECT      C15    4 C11 1H15 2H15 3H15 
CONECT      C16    4 C17 1H16 2H16 3H16 
CONECT      C17    4 C16  N10 1H17 2H17 
CONECT      C18    3 C8   O8A  O8  
CONECT      C19    4 O8   C20  C21  H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19 1H21 2H21 3H21 
CONECT      N10    3 C9   C11  C17 
CONECT      O3A    1 C13 
CONECT      O3B    2 C13 3HOB 
CONECT      O4A    1 C14 
CONECT      O4B    2 C14 4HOB 
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     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     3HOB    1 O3B 
CONECT     4HOB    1 O4B 
END
HET    BIN             49
HETNAM     BIN 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-
HETNAM   2 BIN ISOPROPOXYCARBONYL-6-METHYL-PYRIDINIUM
FORMUL      BIN    C20 H21 N1 O6 CL1 1+

RESIDUE   BIO     28
CONECT      N1     2 C2   C8A 
CONECT      N2     3 C2  1HN2 2HN2 
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   C9   N5  
CONECT      N5     2 C4A  C6  
CONECT      C9     4 C6   C10  O9   H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  HO1 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1HN2    1 N2  
CONECT     2HN2    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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    BIO             28
HETNAM     BIO BIOPTERIN
FORMUL      BIO    C9 H11 N5 O3

RESIDUE   BIP     24
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   C    H2  
CONECT      C3     4 C2   I   1H3  2H3  
CONECT      I      1 C3  
CONECT      C      4 C2   C1' 1H   2H   
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' 
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H      1 C   
CONECT     2H      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 O2 I1

RESIDUE   BIQ     84
CONECT      C1     3 C48  C2   H1  
CONECT      C2     3 C1   C45  C3  
CONECT      C3     4 C2   O4  2H3  1H3  
CONECT      O4     2 C3   C5  
CONECT      C5     3 O4   O44  N6  
CONECT      N6     3 C5   C7   HN6 
CONECT      C7     4 N6   C41  C8   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 2H12 1H12 
CONECT      C13    3 C12  N14  O15 
CONECT      N14    3 C13 2H14 1H14 
CONECT      O15    1 C13 
CONECT      C16    3 C11  O17  N18 
CONECT      O17    1 C16 
CONECT      N18    3 C16  C19 HN18 
CONECT      C19    4 N18  C26  C20  H19 
CONECT      C20    3 C19  O21  N22 
CONECT      O21    1 C20 
CONECT      N22    3 C20  C23 HN22 
CONECT      C23    4 N22  C24 2H23 1H23 
CONECT      C24    4 C23  C25 2H24 1H24 
CONECT      C25    4 C24 3H25 2H25 1H25 
CONECT      C26    4 C19  C27 2H26 1H26 
CONECT      C27    3 C26  C43  C28 
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  C41  C35 
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 2H41 1H41 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN6    1 N6  
CONECT      H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     HN18    1 N18 
CONECT      H19    1 C19 
CONECT     HN22    1 N22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H33    1 C33 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H41    1 C41 
CONECT     2H41    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 
CONECT     HN10    1 N10 
CONECT      H11    1 C11 
END
HET    BIQ             84
HETNAM     BIQ BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-
HETNAM   2 BIQ 15-[(PROPYLAMINO)CARBONYL]-2-OXA-11,14-
HETNAM   3 BIQ DIAZATRICYCLO[15 .2.2.1~3,7~]DOCOSA-1(19),3(22),4,6,
HETNAM   4 BIQ 17,20-HEXAEN-9-YL]CARBAMATE
FORMUL      BIQ    C33 H36 N6 O9

RESIDUE   BIR     56
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C2     4 C3   P4   H2   N1  
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      P4     4 C2   C7   O6   O5  
CONECT      O6     1 P4  
CONECT      O5     2 P4   HO5 
CONECT      C7     4 P4   C8  1H7  2H7  
CONECT      C8     4 C7   C10  H8   C9  
CONECT      C10    3 C8   N24  O23 
CONECT      O23    1 C10 
CONECT      N24    3 C10  C25  H24 
CONECT      C25    4 N24  C27  H25  C26 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    3 C25  O28  O29 
CONECT      O28    2 C27  H28 
CONECT      O29    1 C27 
CONECT      C9     4 C8  1H9  2H9   C11 
CONECT      C11    3 C9   C12  C16 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  C15  C17 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C11  C15  H16 
CONECT      C17    3 C14  C18  C22 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C17  C21  H22 
xxCONECT      H28    1 O28 
CONECT      H25    1 C25 
CONECT      H24    1 N24 
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     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 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      HO5    1 O5  
CONECT      H2     1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    BIR             56
HETNAM     BIR N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-
HETNAM   2 BIR BIPHENYL-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  BHO2 
CONECT      O3B    1 PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    2 PA  AHO1 
CONECT      O2A    1 PA  
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
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  1HN6 2HN6 
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 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
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     BHO2    1 O2B 
xxCONECT     AHO1    1 O1A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
xxCONECT      HO1    1 ON1 
xxCONECT      HO2    1 ON2 
END
HET    BIS             61
HETNAM     BIS 1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOSPHONIC ACID
HETNAM   2 BIS ADENYLATE ESTER
FORMUL      BIS    C15 H22 N5 O12 F4 P3

RESIDUE   BIT     38
CONECT      O2     1 C4  
CONECT      C4     3 O2   C3   C5  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C18  C8  
CONECT      C18    4 C7  1H18 2H18 3H18 
CONECT      C8     3 C7   C9   H8  
CONECT      C10    3 C5   C9   N2  
CONECT      C9     3 C8   C10  H9  
CONECT      C3     4 C4   C2   C11  O1  
CONECT      C11    3 C3   N2   N1  
CONECT      N2     2 C10  C11 
CONECT      O1     2 C3   HO1 
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2   N1  1H1  2H1  
CONECT      N1     3 C11  C1   C12 
CONECT      C12    3 N1   C17  C13 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO1    1 O1  
CONECT      H6     1 C6  
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
END
HET    BIT             38
HETSYN     BIT (S)-BLEBBISTATIN, (3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-
HETSYN   2 BIT 3,3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE
HETNAM     BIT (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-
HETNAM   2 BIT B]-7-METHYLQUINOLIN-4-ONE
FORMUL      BIT    C18 H16 N2 O2

RESIDUE   BIV     90
CONECT      O2     2 C3   HO2 
CONECT      O3     2 C25  HO3 
CONECT      C1     4 O1   H1   C10  C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 O2   C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C14 
CONECT      C9     4 C8  1H9  2H9   C11 
CONECT      C10    3 C1   C5   C19 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12  C18  C14  C17 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    3 C10 1H19 2H19 
CONECT      C20    4 C17  H20  C22  C21 
CONECT      C22    4 C20 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 O3   C24  C26  C27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      O1     2 C1   HO1 
CONECT      C21    4 C20 1H21 2H21  C28 
CONECT      C28    4 C21 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C30 
CONECT      C30    4 C29  O4   C32  C33 
CONECT      O4     2 C30  HO4 
CONECT      C32    4 C30 1H32 2H32 3H32 
CONECT      C33    4 C30 1H33 2H33 3H33 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HO3    1 O3  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      HO4    1 O4  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    BIV             90
HETSYN     BIV GEMINI
HETNAM     BIV 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-
HETNAM   2 BIV TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E)
FORMUL      BIV    C32 H54 O4

RESIDUE   BIZ     94
CONECT      C      3 N1  *N1   O   
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   N13  O12 
CONECT      O12    1 C11 
CONECT      N13    3 C11  C14  C17 
CONECT      C14    4 N13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  C18  H15 
CONECT      C16    3 C15  C17  C23 
CONECT      C17    3 N13  C16  C19 
CONECT      C18    4 C15 1H18 2H18 3H18 
CONECT      C19    3 C17  C20  H19 
CONECT      C20    3 C19  C22  O21 
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 1H26 2H26 3H26 
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  *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  *N13 *O12 
CONECT     *O12    1*C11 
CONECT     *N13    3*C11 *C14 *C17 
CONECT     *C14    4*N13 *C15 1H4* 2H4* 
CONECT     *C15    4*C14 *C16 *C18 *H15 
CONECT     *C16    3*C15 *C17 *C23 
CONECT     *C17    3*N13 *C16 *C19 
CONECT     *C18    4*C15 1H8* 2H8* 3H8* 
CONECT     *C19    3*C17 *C20 *H19 
CONECT     *C20    3*C19 *C22 *O21 
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 1H6* 2H6* 3H6* 
CONECT     *N27    3*C22 *C25 *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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT      HO2    1 O21 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    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*C10 
CONECT     1H4*    1*C14 
CONECT     2H4*    1*C14 
CONECT     *H15    1*C15 
CONECT     1H8*    1*C18 
CONECT     2H8*    1*C18 
CONECT     3H8*    1*C18 
CONECT     *H19    1*C19 
CONECT     *HO2    1*O21 
CONECT     *H25    1*C25 
CONECT     1H6*    1*C26 
CONECT     2H6*    1*C26 
CONECT     3H6*    1*C26 
CONECT     *HN7    1*N27 
END
HET    BIZ             94
HETNAM     BIZ BIZELESIN
FORMUL      BIZ    C43 H38 N8 O5

RESIDUE   BJH     33
CONECT      C2     4 C1   C5  1H2  2H2  
CONECT      C1     4 C2   N1   B    H1  
CONECT      N1     3 C1   C3   HN1 
CONECT      C3     3 N1   C4   O2  
CONECT      C4     4 C3  1H4  2H4  3H4  
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   1HOB 
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   2HOB 
CONECT      O5     2 C10  HO5 
CONECT     1HOB    1 OB1 
CONECT     2HOB    1 OB2 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      HO5    1 O5  
CONECT      HO3    1 O3  
END
HET    BJH             33
HETNAM     BJH 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL
HETNAM   2 BJH BORONIC ACID
FORMUL      BJH    C11 H14 N1 O6 B1

RESIDUE   BJI     32
CONECT      C2     4 C1   C5  1H2  2H2  
CONECT      C1     4 C2   N1   B    H1  
CONECT      N1     3 C1   C3   HN1 
CONECT      C3     3 N1   C4   O2  
CONECT      C4     4 C3  1H4  2H4  3H4  
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   1HOB 
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   2HOB 
CONECT     1HOB    1 OB1 
CONECT     2HOB    1 OB2 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      HO3    1 O3  
END
HET    BJI             32
HETNAM     BJI 1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
FORMUL      BJI    C11 H14 N1 O5 B1

RESIDUE   BJP     42
CONECT      C2     4 C1   C5  1H2  2H2  
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   1HOB 
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   2HOB 
CONECT      C19    3 C20  C24  C25 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C19  C23 1H24 
CONECT      C25    4 C19  C26 1H25 2H25 
CONECT      C26    3 C25  O6   N1  
CONECT      O6     1 C26 
CONECT      N1     3 C1   C26  HN1 
CONECT     1HOB    1 OB1 
CONECT     2HOB    1 OB2 
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      HO3    1 O3  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
END
HET    BJP             42
HETNAM     BJP (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL
HETNAM   2 BJP BORONIC ACID
FORMUL      BJP    C17 H18 N1 O5 B1

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   C10  O9  
CONECT      O9     1 C8  
CONECT      C10    4 C8   N16  H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  N15 
CONECT      N15    3 C14 1H15 2H15 
CONECT      N16    3 C10  C17  H16 
CONECT      C17    3 N16  C19  O18 
CONECT      O18    1 C17 
CONECT      C19    4 C17  C24  H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 C19  N25 1H24 2H24 
CONECT      N25    3 C24  N26  H25 
CONECT      N26    3 N25  C27  H26 
CONECT      C27    4 N26  C32 1H27 2H27 
CONECT      C32    4 C27  C34  H32  C31 
CONECT      C31    4 C32 1H31 2H31  C30 
CONECT      C30    4 C31 1H30 2H30  C29 
CONECT      C29    4 C30 1H29 2H29  C28 
CONECT      C28    4 C29 1H28 2H28 3H28 
CONECT      C34    3 C32  N35  O33 
CONECT      O33    1 C34 
CONECT      N35    3 C34  C41  H35 
CONECT      C41    4 N35  C40  H41  C43 
CONECT      C40    4 C41  C39 1H40 2H40 
CONECT      C39    4 C40  C38 1H39 2H39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  N36 1H37 2H37 
CONECT      N36    3 C37 1H36 2H36 
CONECT      C43    3 C41  O42  N44 
CONECT      O42    1 C43 
CONECT      N44    3 C43  H44  C45 
CONECT      C45    3 N44  C50  C46 
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     1H36    1 N36 
CONECT     2H36    1 N36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H41    1 C41 
CONECT      H35    1 N35 
CONECT      H32    1 C32 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H26    1 N26 
CONECT      H25    1 N25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H19    1 C19 
CONECT      H16    1 N16 
CONECT      H10    1 C10 
CONECT      HN7    1 N7  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H44    1 N44 
CONECT      H50    1 C50 
CONECT      H49    1 C49 
CONECT      H48    1 C48 
CONECT      H47    1 C47 
CONECT      H46    1 C46 
END
HET    BL5            112
HETNAM     BL5 2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-
HETNAM   2 BL5 HEXYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-
HETNAM   3 BL5 PHENYLCARBAMOYL-PENTYL)-AMIDE
FORMUL      BL5    C38 H62 N8 O4

RESIDUE   BLA     77
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      N A    3 C1A  C4A  H A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 N A  C3A  CHB 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      CHB    3 C4A  C1B  HHB 
CONECT      N B    3 C1B  C4B  H B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 N B  C3B  O B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      O B    1 C4B 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3 C1C  C4C  H C 
CONECT      C1C    3 N C  C2C  O C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 N C  C3C  CHD 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      O C    1 C1C 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      CHD    3 C4C  C1D  HHD 
CONECT      N D    2 C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  H2D 
CONECT      HHA    1 CHA 
CONECT      H A    1 N A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT      HHB    1 CHB 
CONECT      H B    1 N B 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT      H C    1 N C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT      HHD    1 CHD 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      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   H2   C3   NB  
CONECT      C1     3 NA   C2   O1  
CONECT      O1     1 C1  
CONECT      NC     3 HNC  C3   C6  
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  H34  C33  CC  
CONECT      C36    3 C34  O36  NL  
CONECT      O36    1 C36 
CONECT      OH2    2 HO2  C33 
CONECT      C31    4 NK   CB   H31  C33 
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 1H50 2H50 
CONECT      C51    4 C50  C52 1H51 2H51 
CONECT      C52    4 C51 1H52 2H52  C53 
CONECT      C53    4 C52 1H53 2H53  NR  
CONECT      C54    3 NR   NS   NT  
CONECT      NR     3 C53  C54  HNR 
CONECT      NS     3 C54 1HNS 2HNS 
CONECT      NT     3 C54 1HNT 2HNT 
CONECT      O59    2 C59 HO59 
CONECT      O58    2 C58 HO58 
CONECT      C61    4 O61  C60 1H61 2H61 
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 1HNQ 2HNQ 
CONECT      C70    3 O68  NQ   O70 
CONECT      O70    1 C70 
CONECT      O66    2 C66 HO66 
CONECT      C66    4 C65  O66 1H66 2H66 
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      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     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      HNR    1 NR  
CONECT     1HNS    1 NS  
CONECT     2HNS    1 NS  
CONECT     1HNT    1 NT  
CONECT     2HNT    1 NT  
CONECT     HO59    1 O59 
CONECT     HO58    1 O58 
CONECT     1H61    1 C61 
CONECT     2H61    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     1HNQ    1 NQ  
CONECT     2HNQ    1 NQ  
CONECT     HO66    1 O66 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT      HNH    1 NH  
END
HET    BLB            183
HETNAM     BLB BLEOMYCIN B2
FORMUL      BLB    C55 H85 N20 O21 S2

RESIDUE   BLE     23
CONECT      CA     4 CB   N    B    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      N      3 CA  1HN  2HN  
CONECT      B      3 CA   O1   O2  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    BLE             23
HETNAM     BLE LEUCINE BORONIC ACID
FORMUL      BLE    C5 H14 N1 O2 B1

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   C8   O7  
CONECT      O7     1 C7  
CONECT      C8     4 C7  1H8  2H8  3H8  
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  3HO4 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      CA     4 CB   N    C9   HA  
CONECT      CB     4 O1   CA   CG   HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   C10  N    HD  
CONECT      N      4 CA   CD  1HN  2HN  
CONECT      C9     4 CA   O9  1H9  2H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    3 CD   N3   O10 
CONECT      O10    1 C10 
CONECT      N3     3 C10  C11  HN3 
CONECT      C11    4 N3   C12 1H11 2H11 
CONECT      C12    4 C11  S   1H12 2H12 
CONECT      S      4 C12  OS1  OS2  OS3 
CONECT      OS1    1 S   
CONECT      OS2    1 S   
CONECT      OS3    2 S   3HOS 
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     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HO3    1 O3  
CONECT     3HO4    1 O43 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HD     1 CD  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
CONECT      HN3    1 N3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3HOS    1 OS3 
END
HET    BLG             65
HETSYN     BLG BULGECIN A
HETNAM     BLG 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-
HETNAM   2 BLG METHYLHYDROXY-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 1H1  
CONECT      C2     4 C1   N3  1H2  2H2  
CONECT      N3     3 C2   C4   S1  
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     3 N1   C4   O11 
CONECT      O11    1 C5  
CONECT      C01    4 N1   C09  C03 1H01 
CONECT      C09    3 C01  O09  N10 
CONECT      O09    1 C09 
CONECT      N10    3 C09  C1' 1H10 
CONECT      C03    4 C01  C06 1H03 2H03 
CONECT      C06    4 C1   C03 1H06 2H06 
CONECT      S1     4 N3   O2   C02  O1  
CONECT      O2     1 S1  
CONECT      C02    4 S1   C6* 1H02 2H02 
CONECT      O1     1 S1  
CONECT      C1'    4 N10  C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3'  C4' 1H2' 
CONECT      C3'    4 C2'  C7' 1H3' 2H3' 
CONECT      C7'    4 C3'  N1' 1H7' 2H7' 
CONECT      C4'    4 C2'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  N1' 1H5' 2H5' 
CONECT      N1'    3 C7'  C5'  C6' 
CONECT      C6'    3 N1'  N2'  N3' 
CONECT      N2'    3 C6' 1HN2 2HN2 
CONECT      N3'    2 C6'  O3' 
CONECT      O3'    2 N3' 1HO3 
CONECT      C6*    3 C02  C1*  C5* 
CONECT      C1*    3 C6*  C2* 1H1* 
CONECT      C2*    3 C1*  C3* 1H2* 
CONECT      C3*    3 C2*  C4* 1H3* 
CONECT      C4*    3 C3*  C5* 1H4* 
CONECT      C5*    3 C6*  C4* 1H5* 
CONECT     1H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     1H1*    1 C1* 
CONECT     1H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     1H02    1 C02 
CONECT     2H02    1 C02 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT     1H01    1 C01 
CONECT     1H10    1 N10 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1HN2    1 N2' 
CONECT     2HN2    1 N2' 
CONECT     1HO3    1 O3' 
END
HET    BLI             66
HETNAM     BLI 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]
HETNAM   2 BLI PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)
HETNAM   3 BLI -PIPERIDIN-4-YLMETHYL]-AMIDE
FORMUL      BLI    C22 H32 N6 O5 S1

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 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
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 1H22 2H22 
CONECT      C23    4 C01  C22 1H23 2H23 
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 1H38 2H38 
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 1H48 2H48 
CONECT      H02    1 C02 
CONECT      H06    1 C06 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H03    1 C03 
CONECT      H04    1 C04 
CONECT      H05    1 C05 
CONECT      H08    1 C08 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H09    1 C09 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H25    1 O25 
CONECT      H18    1 C18 
CONECT      H24    1 O24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H21    1 N21 
CONECT      H39    1 C39 
CONECT      H28    1 N28 
CONECT      H29    1 C29 
CONECT      H35    1 C35 
CONECT      H32    1 C32 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H36    1 O36 
CONECT      H46    1 C46 
CONECT      H42    1 C42 
CONECT      H45    1 C45 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H47    1 O47 
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)
HETNAM   3 BLL HEXANEDIAMIDE
FORMUL      BLL    C40 H44 N2 O6

RESIDUE   BLM    181
CONECT      NA     3 C1   HA2  HA1 
CONECT      C2     4 C1   H2   C3   NB  
CONECT      C1     3 NA   C2   O1  
CONECT      O1     1 C1  
CONECT      NC     3 HNC  C3   C6  
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  H34  C33  CC  
CONECT      C36    3 C34  O36  NL  
CONECT      O36    1 C36 
CONECT      OH2    2 HO2  C33 
CONECT      C31    4 NK   CB   H31  C33 
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 1H50 2H50 
CONECT      C51    4 C50  C52 1H51 2H51 
CONECT      C52    4 C51  S53 1H52 2H52 
CONECT      S53    4 C52  C55  C54  H53 
CONECT      C55    4 S53 1H55 2H55 3H55 
CONECT      C54    4 S53 1H54 2H54 3H54 
CONECT      O59    2 C59 HO59 
CONECT      O58    2 C58 HO58 
CONECT      C61    4 O61  C60 1H61 2H61 
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 1HNQ 2HNQ 
CONECT      C70    3 O68  NQ   O70 
CONECT      O70    1 C70 
CONECT      O66    2 C66 HO66 
CONECT      C66    4 C65  O66 1H66 2H66 
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      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     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     3H55    1 C55 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     HO59    1 O59 
CONECT     HO58    1 O58 
CONECT     1H61    1 C61 
CONECT     2H61    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     1HNQ    1 NQ  
CONECT     2HNQ    1 NQ  
CONECT     HO66    1 O66 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT      H53    1 S53 
CONECT      HNH    1 NH  
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  1HC2 2HC2 
CONECT      C3     4 C2   O2  1HC3 2HC3 
CONECT      C5     4 C6   O2  1HC5 2HC5 
CONECT      C6     4 C5   N1  1HC6 2HC6 
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  1HCB 2HCB 
CONECT      CG     4 CB   CD1  CD2  HCG 
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    N'  
CONECT      O      1 C   
CONECT      CB'    4 OG   CA' 1HB' 2HB' 
CONECT      N'     3 C    CA'  HN' 
CONECT      OG     2 CB'  CD  
CONECT      CD     4 OG   C1' 1HCD 2HCD 
CONECT      C1'    3 CD   C2'  C6' 
CONECT      C2'    3 C1'  C3' CH2' 
CONECT      C3'    3 C2'  C4' CH3' 
CONECT      C4'    3 C3'  C5' CH4' 
CONECT      C5'    3 C4'  C6' CH5' 
CONECT      C6'    3 C1'  C5' CH6' 
CONECT      C'     2 N40  CA' 
CONECT      N40    1 C'  
CONECT      CA'    4 CB'  N'   C'  CHA' 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HN     1 N   
CONECT      HCA    1 CA  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HCG    1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT      HN'    1 N'  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     CH2'    1 C2' 
CONECT     CH3'    1 C3' 
CONECT     CH4'    1 C4' 
CONECT     CH5'    1 C5' 
CONECT     CH6'    1 C6' 
CONECT     CHA'    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   BLP     52
CONECT      O8     1 N5  
CONECT      N5     3 O8   C16  O7  
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  N4   O6  
CONECT      O6     1 C10 
CONECT      N4     3 C10  C9   HN4 
CONECT      C9     4 N4   C8  1H9  2H9  
CONECT      C8     3 C9   N3   O5  
CONECT      O5     1 C8  
CONECT      N3     3 C8   N2   HN3 
CONECT      N2     3 N3   C7   HN2 
CONECT      C7     4 N2   C6  1H7  2H7  
CONECT      C6     3 C7   C17  C4  
CONECT      C17    3 C6   O9   C2  
CONECT      O9     2 C17  HO9 
CONECT      C2     3 C17  N1   C1  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C4     3 C6   C3   C5  
CONECT      C3     3 C4   H3   N1  
CONECT      N1     2 C2   C3  
CONECT      C5     4 C4  1H5  2H5   O1  
CONECT      O1     2 C5   P1  
CONECT      P1     4 O1   O4   O3   O2  
CONECT      O2     2 P1   HO2 
CONECT      O3     2 P1   HO3 
CONECT      O4     1 P1  
CONECT      HO9    1 O9  
CONECT      H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HO3    1 O3  
xxCONECT      HO2    1 O2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN4    1 N4  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
END
HET    BLP             52
HETNAM     BLP (5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)
HETNAM   2 BLP HYDRAZINYL)METHYL)PYRIDIN-3-YL)METHYL DIHYDROGEN
HETNAM   3 BLP PHOSPHATE
FORMUL      BLP    C17 H20 N5 O9 P1

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  1HN4 2HN4 
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  1H8  2H8  
CONECT      C9     4 C8   N9   C10  H9  
CONECT      N9     3 C9  1HN9 2HN9 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      N12    3 C11  C13  C14 
CONECT      C13    4 N12 1H13 2H13 3H13 
CONECT      C14    3 N12  N14  N15 
CONECT      N14    2 C14 HN14 
CONECT      N15    3 C14 1H15 2H15 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN6    1 N6  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT     HN14    1 N14 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT      HO4    1 O4  
END
HET    BLS             56
HETNAM     BLS BLASTICIDIN S
FORMUL      BLS    C17 H26 N8 O5

RESIDUE   BLT     38
CONECT      C1     4 C2   O1   C5   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2  SE4  1H3  2H3  
CONECT     SE4     3 C3   C7   C5  
CONECT      C5     4 C1  SE4   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4SE4   C8  1H7  2H7  
CONECT      C8     4 C7   C9   O8   H8  
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   C10  O9   H9  
CONECT      C10    4 C9   O10 1H10 2H10 
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      H10    1 O10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    BLT             38
HETSYN     BLT DIASTEREOMER OF SELENO-SALACINOL
HETNAM     BLT 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)
HETNAM   2 BLT BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      BLT    C9 H18 O9 S1 SE1

RESIDUE   BLV     77
CONECT      N A    3 C1A  C4A  H A 
CONECT      C1A    3 N A  C2A  O A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 N A  C3A  CHB 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      O A    1 C1A 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      CHB    3 C4A  C1B  HHB 
CONECT      N B    3 C1B  C4B  H B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 N B  C3B  CHC 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      CHC    3 C4B  C1C  HHC 
CONECT      N C    3 C1C  C4C  H C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 N C  C3C  CHD 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      CHD    3 C4C  C1D  HHD 
CONECT      N D    2 C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 N D  C3D  O D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      O D    1 C4D 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  H2D 
CONECT      H A    1 N A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT      HHB    1 CHB 
CONECT      H B    1 N B 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT      HHC    1 CHC 
CONECT      H C    1 N C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT      HHD    1 CHD 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      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  1HN  2HN  
CONECT      CA     4 N    CB   B    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     4 CE  1HZ  2HZ  3HZ  
CONECT      B      3 CA   O    OXT 
CONECT      O      2 B    HO  
CONECT      OXT    2 B    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
CONECT     3HZ     1 NZ  
CONECT      HO     1 O   
CONECT      HXT    1 OXT 
END
HET    BLY             26
HETNAM     BLY LYSINE BORONIC ACID
FORMUL      BLY    C5 H16 N2 O2 B1 1+

RESIDUE   BLZ     51
CONECT      C1     4 O2  1H1  2H1  3H1  
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   C27  C9  
CONECT      C9     3 N8   S23  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C22  O12 
CONECT      O12    2 C11  C13 
CONECT      C13    4 O12  C15  C14  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
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 1H26 2H26 
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 1H31 2H31 3H31 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H26    1 N26 
CONECT     2H26    1 N26 
CONECT      H28    1 C28 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    BLZ             51
HETNAM     BLZ 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-
HETNAM   2 BLZ CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE
FORMUL      BLZ    C22 H20 N3 O4 CL1 S1

RESIDUE   BM1     35
CONECT      S1     2 C2   C5  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
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  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C12  C10 1H11 
CONECT      C13    3 C5   C14  C18 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  CA   C16 
CONECT      CA     4 C15 1HA  2HA  3HA  
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C13  C17 1H18 
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT     1H14    1 C14 
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
END
HET    BM1             35
HETSYN     BM1 BM+21.1326
HETNAM     BM1 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]
HETNAM   2 BM1 ISOINDOL-5(9BH)-ONE
FORMUL      BM1    C17 H15 N1 O1 S1

RESIDUE   BM2     67
CONECT      C1     3 C2   C8   S11 
CONECT      C2     3 C1   C9   H2  
CONECT      C3     3 C4   C9   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C10  H6  
CONECT      C7     3 C8   C10  H7  
CONECT      C8     3 C1   C7   H8  
CONECT      C9     3 C2   C3   C10 
CONECT      C10    3 C6   C7   C9  
CONECT      S11    4 C1   O12  O13  N14 
CONECT      O12    1 S11 
CONECT      O13    1 S11 
CONECT      N14    3 S11  C15  HN4 
CONECT      C15    4 N14  C16  C18  H15 
CONECT      C16    4 C15  O17 1H16 2H16 
CONECT      O17    2 C16  HO7 
CONECT      C18    3 C15  O19  N20 
CONECT      O19    1 C18 
CONECT      N20    3 C18  C21  C24 
CONECT      C21    4 N20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 N20  C23  C25  H24 
CONECT      C25    4 C24  N26 1H25 2H25 
CONECT      N26    3 C25  C27  HN6 
CONECT      C27    3 N26  O28  C29 
CONECT      O28    1 C27 
CONECT      C29    4 C27  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  N32 1H31 2H31 
CONECT      N32    3 C31  C33  HN2 
CONECT      C33    3 N32  N34  N35 
CONECT      N34    3 C33 1HN4 2HN4 
CONECT      N35    2 C33  HN5 
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      HN4    1 N14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HO7    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      HN6    1 N26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      HN2    1 N32 
CONECT     1HN4    1 N34 
CONECT     2HN4    1 N34 
CONECT      HN5    1 N35 
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-
HETNAM   3 BM2 PYRROLIDINYL] METHYL]BUTANAMIDE
FORMUL      BM2    C23 H32 N6 O5 S1

RESIDUE   BM3     30
CONECT      C1     4 O1   C2   O5   H1  
CONECT      O1     2 C1   HA  
CONECT      C2     4 C1   N2   C3   H2  
CONECT      N2     3 C2   C7   HB  
CONECT      C7     3 N2   O7   C8  
CONECT      O7     1 C7  
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      O5     2 C1   C5  
CONECT      H1     1 C1  
CONECT      HA     1 O1  
CONECT      H2     1 C2  
CONECT      HB     1 N2  
CONECT      H3     1 C3  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      HC     1 O3  
CONECT      H4     1 C4  
CONECT      HD     1 O4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    BM3             30
HETNAM     BM3 2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE
FORMUL      BM3    C8 H15 N1 O6

RESIDUE   BM5     38
CONECT      S1     2 C2   C5  
CONECT      C2     4 S1   C3  1H2  2H2  
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  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C12  C10 1H11 
CONECT      C13    3 C5   C14  C18 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C13  C17 1H18 
CONECT      CA     3 C3   OB   OC  
CONECT      OB     1 CA  
CONECT      OC     2 CA   CD  
CONECT      CD     4 OC  1HD  2HD  3HD  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
END
HET    BM5             38
HETSYN     BM5 BM +50.0934
HETNAM     BM5 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-
HETNAM   2 BM5 A]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 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C12  C17  C23  C24 
CONECT      C19    4 O3   C20 1H19 2H19 
CONECT      C20    4 O4   C19 1H20 2H20 
CONECT      C21    4 C15 1H21 2H21 3H21 
CONECT      C22    4 C15 1H22 2H22 3H22 
CONECT      C23    4 C18 1H23 2H23 3H23 
CONECT      C24    4 C18 1H24 2H24 3H24 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    BM6             55
HETSYN     BM6 BMS649
HETNAM     BM6 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-
HETNAM   2 BM6 NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID
FORMUL      BM6    C24 H27 O4 1-

RESIDUE   BM9     71
CONECT      C1     3 C2   C8   S11 
CONECT      C2     3 C1   C9   H2  
CONECT      C3     3 C4   C9   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C10  H6  
CONECT      C7     3 C8   C10  H7  
CONECT      C8     3 C1   C7   H8  
CONECT      C9     3 C2   C3   C10 
CONECT      C10    3 C6   C7   C9  
CONECT      S11    4 C1   O12  O13  N14 
CONECT      O12    1 S11 
CONECT      O13    1 S11 
CONECT      N14    3 S11  C15  HN4 
CONECT      C15    4 N14  C16  C18  H15 
CONECT      C16    4 C15  O17 1H16 2H16 
CONECT      O17    2 C16  HO7 
CONECT      C18    3 C15  O19  N20 
CONECT      O19    1 C18 
CONECT      N20    3 C18  C21  C24 
CONECT      C21    4 N20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 N20  C23  C25  H24 
CONECT      C25    4 C24  N26 1H25 2H25 
CONECT      N26    3 C25  C27  HN6 
CONECT      C27    3 N26  O28  C29 
CONECT      O28    1 C27 
CONECT      C29    4 C27  C30  C34  H29 
CONECT      C30    4 C29  N31 1H30 2H30 
CONECT      N31    3 C30  C32  C35 
CONECT      C32    4 N31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C29  C33 1H34 2H34 
CONECT      C35    3 N31  N37  N36 
CONECT      N37    2 C35  HN7 
CONECT      N36    3 C35 1HN6 2HN6 
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      HN4    1 N14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HO7    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      HN6    1 N26 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1HN6    1 N36 
CONECT     2HN6    1 N36 
CONECT      HN7    1 N37 
END
HET    BM9             71
HETSYN     BM9 BMS-189090
HETNAM     BM9 [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-
HETNAM   2 BM9 NAPHTHALENYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-
HETNAM   3 BM9 3-PIPERIDENECARBOXAMIDE
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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     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
HETNAM     BMA BETA-D-MANNOSE
FORMUL      BMA    C6 H12 O6

RESIDUE   BMD     15
CONECT      C3     4 C2  3H3  2H3  1H3  
CONECT      C2     4 C3   C1  2H2  1H2  
CONECT      C1     4 C2   CA  2H1  1H1  
CONECT      CA     3 C1   OA   NA  
CONECT      OA     1 CA  
CONECT      NA     3 CA  1HN  2HN  
CONECT     1HN     1 NA  
CONECT     2HN     1 NA  
CONECT     3H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
END
HET    BMD             15
HETNAM     BMD BUTYRAMIDE
FORMUL      BMD    C4 H9 N1 O1

RESIDUE   BME     10
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   S2  1H2  2H2  
CONECT      O1     2 C1   HO1 
CONECT      S2     2 C2   HS2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     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   BMH     47
CONECT      O71    2 H71  C7  
CONECT      C7     3 O71  O72  C6  
CONECT      O72    1 C7  
CONECT      C6     4 C7   H6   C61  C5  
CONECT      C61    4 C6   H61  O62  C62 
CONECT      O62    2 C61  H62 
CONECT      C62    4 C61 1H62 2H62 3H62 
CONECT      C5     4 C6   H5   N4   C1  
CONECT      N4     3 C5   HN4  C3  
CONECT      C3     3 N4   C2   C31 
CONECT      C31    4 C3   H31  O31  O32 
CONECT      O31    1 C31 
CONECT      O32    2 C31  H32 
CONECT      C1     4 C5   C2   H1   C11 
CONECT      C11    4 C1  1H11 2H11 3H11 
CONECT      C2     3 C3   C1   S21 
CONECT      S21    2 C2   C22 
CONECT      C22    4 S21  H22  C27  C23 
CONECT      C23    4 C22  N24 1H23 2H23 
CONECT      N24    3 C23  C25  N28 
CONECT      C25    3 N24  N26  H25 
CONECT      N28    3 N24  C27  C29 
CONECT      C27    4 C22  N28 1H27 2H27 
CONECT      C29    3 N28  H29  N26 
CONECT      N26    2 C25  C29 
CONECT      H71    1 O71 
CONECT      H6     1 C6  
CONECT      H61    1 C61 
CONECT      H62    1 O62 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT      H5     1 C5  
CONECT      HN4    1 N4  
CONECT      H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H29    1 C29 
CONECT      H25    1 C25 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H1     1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H31    1 C31 
CONECT      H32    1 O32 
END
HET    BMH             47
HETSYN     BMH BIAPENEM (HYDLYZED)
HETNAM     BMH 5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-
HETNAM   2 BMH 6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)
HETNAM   3 BMH HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER
HETNAM   4 BMH SALT, (4R-(4ALPHA,5BETA,6BETA(R*)))-
FORMUL      BMH    C15 H22 N4 O5 S1 1+

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  1H4  2H4  
CONECT      C5     3 C7   C6   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 1H21 2H21 3H21 
CONECT      HN     1 N   
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    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   BML     13
CONECT      O1     2 C1   HO1 
CONECT      C1     3 O1   C6   C2  
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      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    BML             13
HETNAM     BML 4-BROMOPHENOL
FORMUL      BML    C6 H5 O1 BR1

RESIDUE   BMM      5
CONECT      C1     4BR   1H1  2H1  3H1  
CONECT     BR      1 C1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    BMM              5
HETNAM     BMM BROMOMETHANE
FORMUL      BMM    C1 H3 BR1

RESIDUE   BMO     68
CONECT      N17    31H17  C1   C19 
CONECT      C19    4 N17 1H19 2H19  C36 
CONECT      C36    4 C19 1H36 2H36  C22 
CONECT      C22    4 C36 1H22 2H22  N20 
CONECT      N20    3 C22 HN20  C21 
CONECT      C21    3 N20  C27  C30 
CONECT      C27    3 C21  C26  C28 
CONECT      C26    3 C27  H26  C25 
CONECT      C25    3 C26  H25  C24 
CONECT      C24    3 C25  H24  C23 
CONECT      C23    3 C24  H23  C28 
CONECT      C28    3 C27  C23  N29 
CONECT      N29    2 C28  C31 
CONECT      C31    3 N29  C33  C30 
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 1H1  2H1   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   N1  
CONECT      N1     3 C3   HN1  C4  
CONECT      C4     3 N1   C5   C16 
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C5   C9   N2  
CONECT      N2     2 C10  C11 
CONECT      C11    3 N2   C12  C16 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C4   C11  C15 
CONECT     1H17    1 N17 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     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 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     HN20    1 N20 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
END
HET    BMO             68
HETSYN     BMO 1,3-PROPANEDIAMINE, N-9-ACRIDINYL-N -[3-(9-
HETSYN   2 BMO ACRIDINYLAMINO)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 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1*  O2*  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      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 N1   C5   O1  
CONECT      O1     2 C6   HO1 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H5     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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1*  O2*  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      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 N1   C5   O1  
CONECT      O1     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H5     1 C5  
CONECT     2H5     1 C5  
END
HET    BMQ             35
HETNAM     BMQ 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID
FORMUL      BMQ    C9 H13 N2 O10 P1

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 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C12  C17  C19  C20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
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 
xxCONECT      HXT    1 O1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H      1 N1  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H10    1 C10 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H15    1 C15 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT      H29    1 C29 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
END
HET    BMS             60
HETNAM     BMS 4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']
HETNAM   2 BMS BINAPTHALENYL-7-CARBONYL)-AMINO]-BENZOIC ACID
FORMUL      BMS    C29 H26 N2 O3

RESIDUE   BMT     33
CONECT      N      3 CN   CA   HN  
CONECT      CN     4 N   1HCN 2HCN 3HCN 
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG2  OG1  HB  
CONECT      OG1    2 CB   HG1 
CONECT      CG2    4 CB   CD1  CD2  HG2 
CONECT      CD1    4 CG2 1HD1 2HD1 3HD1 
CONECT      CD2    4 CG2  CE  1HD2 2HD2 
CONECT      CE     3 CD2  CZ   HE  
CONECT      CZ     3 CE   CH   HZ  
CONECT      CH     4 CZ  1HH  2HH  3HH  
CONECT      HN     1 N   
CONECT     1HCN    1 CN  
CONECT     2HCN    1 CN  
CONECT     3HCN    1 CN  
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      HB     1 CB  
CONECT      HG1    1 OG1 
CONECT      HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT      HE     1 CE  
CONECT      HZ     1 CZ  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     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 1H15 2H15 3H15 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C16    4 C13  C17  C18  C19 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H2     1 N2  
CONECT      H9     1 N9  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    BMU             40
HETNAM     BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-
HETNAM   2 BMU PHENYL)-UREA
FORMUL      BMU    C15 H19 N4 O1 CL1

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 1HAR 2HAR 
CONECT      CBE    4 CAR  NBG  HBE  CAU 
CONECT      CAU    4 CBE  NBF 1HAU 2HAU 
CONECT      NBF    3 CAU  CAS  CBD 
CONECT      CAS    4 NBF  CBA 1HAS 2HAS 
CONECT      CBA    3 CAS  NAW  CAP 
CONECT      CAP    3 CBA  NAV  HAP 
CONECT      NAV    3 CAP  HAV  CAO 
CONECT      CAO    3 NAV  HAO  NAW 
CONECT      NAW    2 CBA  CAO 
CONECT      CBD    3 NBF  CAN  CBB 
CONECT      CAN    3 CBD  HAN  CAM 
CONECT      CAM    3 CAN  HAM  CAY 
CONECT      CAY    3 CAM  CAD  CAQ 
CONECT      CAD    2 CAY  NAA 
CONECT      NAA    1 CAD 
CONECT      CAQ    3 CAY  HAQ  CBB 
CONECT      CBB    3 CBD  CAQ  CAT 
CONECT      CAT    4 CBB 1HAT 2HAT  NBG 
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  HAL  CAH 
CONECT      CAH    3 CAL  HAH  CAI 
CONECT      CAI    3 CAH  HAI  SAX 
CONECT      SAX    2 CBC  CAI 
CONECT      HAV    1 NAV 
CONECT      HAO    1 CAO 
CONECT      HAP    1 CAP 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT      HAN    1 CAN 
CONECT      HAM    1 CAM 
CONECT      HAQ    1 CAQ 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT      HBE    1 CBE 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT      HAK    1 CAK 
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT      HAJ    1 CAJ 
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-
HETNAM   2 BMV YLSULFONYL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-
HETNAM   3 BMV 7-CARBONITRILE
FORMUL      BMV    C25 H23 N5 O2 S2

RESIDUE   BMY    179
CONECT      C1     4 N2   H1A  H1B  H1C 
CONECT      N2     4 C1   C3   H2A  H2B 
CONECT      C3     4 N2   C4   C6   H3  
CONECT      C4     3 C3   O5   N10 
CONECT      O5     1 C4  
CONECT      C6     4 C3   C7   H6A  H6B 
CONECT      C7     4 C6   C8   C9   H7  
CONECT      C8     4 C7   H8A  H8B  H8C 
CONECT      C9     4 C7   H9A  H9B  H9C 
CONECT      N10    3 C4   C11  H10 
CONECT     CL1     1 C19 
CONECT     CL2     1 C64 
CONECT      C11    4 N10  C12  C14  H11 
CONECT      C12    3 C11  O13  N24 
CONECT      O13    1 C12 
CONECT      C14    4 C11  O15  C16  H14 
CONECT      O15    2 C14  H15 
CONECT      C16    3 C14  C17  C18 
CONECT      C17    3 C16  C19  H17 
CONECT      C18    3 C16  C20  H18 
CONECT      C19    3CL1   C17  C21 
CONECT      C20    3 C18  C21  H20 
CONECT      C21    3 C19  C20  O22 
CONECT      O22    2 C21  C40 
CONECT      N24    3 C12  C25  H24 
CONECT      C25    4 N24  C26  C28  H25 
CONECT      C26    3 C25  O27  N32 
CONECT      O27    1 C26 
CONECT      C28    4 C25  C29 1H28 2H28 
CONECT      C29    3 C28  O30  N31 
CONECT      O30    1 C29 
CONECT      N31    3 C29 1H31 2H31 
CONECT      N32    3 C26  C33  H32 
CONECT      C33    4 N32  C34  C36  H33 
CONECT      C34    3 C33  O35  N43 
CONECT      O35    1 C34 
CONECT      C36    3 C33  C37  C38 
CONECT      C37    3 C36  C39  H37 
CONECT      C38    3 C36  C40  H38 
CONECT      C39    3 C37  C41  O66 
CONECT      C40    3 O22  C38  C41 
CONECT      C41    3 C39  C40  O42 
CONECT      O42    2 C41  C3" 
CONECT      N43    3 C34  C44  H43 
CONECT      C44    4 N43  C45  C47  H44 
CONECT      C45    3 C44  O46  N54 
CONECT      O46    1 C45 
CONECT      C47    3 C44  C48  C49 
CONECT      C48    3 C47  C50  H48 
CONECT      C49    3 C47  C51  H49 
CONECT      C50    3 C48  C52  C73 
CONECT      C51    3 C49  C52  H51 
CONECT      C52    3 C50  C51  O53 
CONECT      O53    2 C52  H53 
CONECT      N54    3 C45  C55  H54 
CONECT      C55    4 N54  C56  C58  H55 
CONECT      C56    3 C55  O57  N68 
CONECT      O57    1 C56 
CONECT      C58    4 C55  O59  C60  H58 
CONECT      O59    2 C58  C1' 
CONECT      C60    3 C58  C61  C62 
CONECT      C61    3 C60  C63  H61 
CONECT      C62    3 C60  C64  H62 
CONECT      C63    3 C61  C65  H63 
CONECT      C64    3CL2   C62  C65 
CONECT      C65    3 C63  C64  O66 
CONECT      O66    2 C39  C65 
CONECT      N68    3 C56  C69  H68 
CONECT      C69    4 N68  C70  C72  H69 
CONECT      C70    3 C69  O71  O80 
CONECT      O71    1 C70 
CONECT      C72    3 C69  C73  C74 
CONECT      C73    3 C50  C72  C75 
CONECT      C74    3 C72  C77  H74 
CONECT      C75    3 C73  C76  O79 
CONECT      C76    3 C75  C77  H76 
CONECT      C77    3 C74  C76  O78 
CONECT      O78    2 C77  H78 
CONECT      O79    2 C75  H79 
CONECT      O80    2 C70 8HO0 
CONECT      C1'    4 O59  C2'  O6'  H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4'  C7'  N8' 
CONECT      C4'    4 C3'  C5'  O9'  O1" 
CONECT      C5'    4 C4'  O6'  C2"  H5' 
CONECT      O6'    2 C1'  C5' 
CONECT      C7'    4 C3' 1H7' 2H7' 3H7' 
CONECT      N8'    4 C3' 1H8' 2H8' 3H8' 
CONECT      O9'    2 C4' 9HO' 
CONECT      O1"    2 C4' 1HO" 
CONECT      C2"    4 C5' 1H2" 2H2" 3H2" 
CONECT      C3"    4 O42  C4"  O8"  H3" 
CONECT      C4"    4 C3"  C5"  O9"  H4" 
CONECT      C5"    4 C4"  C6"  O1A  H5" 
CONECT      C6"    4 C5"  C7"  O2A  H6" 
CONECT      C7"    4 C6"  O8"  C3A  H7" 
CONECT      O8"    2 C3"  C7" 
CONECT      O9"    2 C4"  H9" 
CONECT      O1A    2 C5" 1HOA 
CONECT      O2A    2 C6" 2HOA 
CONECT      C3A    4 C7"  O4A 1H3A 2H3A 
CONECT      O4A    2 C3A  H4A 
CONECT      H1A    1 C1  
CONECT      H1B    1 C1  
CONECT      H1C    1 C1  
CONECT      H2A    1 N2  
CONECT      H2B    1 N2  
CONECT      H3     1 C3  
CONECT      H6A    1 C6  
CONECT      H6B    1 C6  
CONECT      H7     1 C7  
CONECT      H8A    1 C8  
CONECT      H8B    1 C8  
CONECT      H8C    1 C8  
CONECT      H9A    1 C9  
CONECT      H9B    1 C9  
CONECT      H9C    1 C9  
CONECT      H10    1 N10 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H15    1 O15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H24    1 N24 
CONECT      H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H31    1 N31 
CONECT     2H31    1 N31 
CONECT      H32    1 N32 
CONECT      H33    1 C33 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H43    1 N43 
CONECT      H44    1 C44 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
CONECT      H51    1 C51 
CONECT      H53    1 O53 
CONECT      H54    1 N54 
CONECT      H55    1 C55 
CONECT      H58    1 C58 
CONECT      H61    1 C61 
CONECT      H62    1 C62 
CONECT      H63    1 C63 
CONECT      H68    1 N68 
CONECT      H69    1 C69 
CONECT      H74    1 C74 
CONECT      H76    1 C76 
CONECT      H78    1 O78 
CONECT      H79    1 O79 
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H5'    1 C5' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    1 C7' 
CONECT     1H8'    1 N8' 
CONECT     2H8'    1 N8' 
CONECT     3H8'    1 N8' 
CONECT     1H2"    1 C2" 
CONECT     2H2"    1 C2" 
CONECT     3H2"    1 C2" 
CONECT      H3"    1 C3" 
CONECT      H4"    1 C4" 
CONECT      H5"    1 C5" 
CONECT      H6"    1 C6" 
CONECT      H7"    1 C7" 
CONECT      H9"    1 O9" 
CONECT     1HOA    1 O1A 
CONECT     2HOA    1 O2A 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT      H4A    1 O4A 
CONECT     8HO0    1 O80 
CONECT     9HO'    1 O9' 
CONECT     1HO"    1 O1" 
END
HET    BMY            179
HETNAM     BMY BALHIMYCIN
FORMUL      BMY    C66 H77 N9 O25 CL2

RESIDUE   BMZ     32
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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  1HH1 2HH1 
CONECT      N2     3 C7  1HH2 2HH2 
CONECT      N3     3 C4   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
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     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    1 N2  
CONECT      HN3    1 N3  
CONECT     HC2'    1 C2' 
CONECT     HC3'    1 C3' 
CONECT     HC4'    1 C4' 
CONECT      HO6    1 O6' 
CONECT     HC5'    1 C5' 
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 H1   C1  
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     4 C1   H2   N1   C3  
CONECT      N1     3 C2   H3   H4  
CONECT      C3     4 C2   H5   H6   C4  
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)
HETNAM   2 BN1 ISOXAZOL-4-YL]PROPIONIC ACID
FORMUL      BN1    C8 H10 N6 O4

RESIDUE   BN2     52
CONECT      C4     3 C5   H4   C3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   C1  
CONECT      C1     3 C6   C2  CL1  
CONECT     CL1     1 C1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C4   C2   H3  
CONECT      N1     3 C8   HN1  C7  
CONECT      C7     3 C6   N1   O1  
CONECT      O1     1 C7  
CONECT      N2     3 C9   HN2  C8  
CONECT      C9     3 N2   C14  C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  C12 CL2  
CONECT     CL2     1 C11 
CONECT      C12    3 C11  O3   C13 
CONECT      O3     2 C12  C15 
CONECT      C15    4 O3   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
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  
xxCONECT      HO5    1 O5  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H10    1 C10 
END
HET    BN2             52
HETSYN     BN2 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-
HETSYN   2 BN2 PHENOXY}-HEPTANOIC ACID
HETNAM     BN2 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}
HETNAM   2 BN2 AMINO)PHENOXY]HEPTANOIC ACID
FORMUL      BN2    C21 H21 N2 O5 CL3

RESIDUE   BN3     43
CONECT      C4     3 C5   H4   C3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   C1  
CONECT      C1     3 C6   C2  CL1  
CONECT     CL1     1 C1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C4   C2  CL2  
CONECT      N1     3 C8   HN1  C7  
CONECT      C7     3 C6   N1   O1  
CONECT      O1     1 C7  
CONECT      N2     3 C9   HN2  C8  
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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
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 
xxCONECT      HO4    1 O4  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H13    1 C13 
END
HET    BN3             43
HETSYN     BN3 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-
HETSYN   2 BN3 PHENOXY}-BUTYRIC ACID
HETNAM     BN3 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}
HETNAM   2 BN3 AMINO)PHENOXY]BUTANOIC ACID
FORMUL      BN3    C18 H15 N2 O5 CL3

RESIDUE   BN4     49
CONECT      C4     3 C5   H4   C3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   C1  
CONECT      C1     3 C6   C2  CL1  
CONECT     CL1     1 C1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C4   C2  CL2  
CONECT      N1     3 C8   HN1  C7  
CONECT      C7     3 C6   N1   O1  
CONECT      O1     1 C7  
CONECT      N2     3 C9   HN2  C8  
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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
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 1H19 2H19 3H19 
CONECT      C18    3 C17  O4   O5  
CONECT      O4     2 C18  HO4 
CONECT      O5     1 C18 
CONECT      C20    4 C13 1H20 2H20 3H20 
xxCONECT      HO4    1 O4  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    BN4             49
HETSYN     BN4 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-
HETSYN   2 BN4 PHENOXY}-BUTYRIC ACID
HETNAM     BN4 4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,
HETNAM   2 BN4 3-DIMETHYLPHENOXY]BUTANOIC ACID
FORMUL      BN4    C20 H20 N2 O5 CL2

RESIDUE   BN5     49
CONECT      C4     3 C5   C3   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   C1  
CONECT      C1     3 C6   C2  CL1  
CONECT     CL1     1 C1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C4   C2  CL2  
CONECT      N1     3 C8   C7   HN1 
CONECT      C7     3 C6   N1   O1  
CONECT      O1     1 C7  
CONECT      N2     3 C9   C8   HN2 
CONECT      C9     3 N2   C14  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C12    3 C11  C13  H12 
CONECT      O3     2 C13  C16 
CONECT      C16    4 O3   C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
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     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
xxCONECT      HO5    1 O5  
END
HET    BN5             49
HETSYN     BN5 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-
HETSYN   2 BN5 PHENOXY}-PENTANOIC ACID
HETNAM     BN5 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-
HETNAM   2 BN5 METHYLPHENOXY]PENTANOIC ACID
FORMUL      BN5    C20 H20 N2 O5 CL2

RESIDUE   BN6    102
CONECT      C1     3 N8   O3   O2  
CONECT      O2     1 C1  
CONECT      O3     2 C1   C4  
CONECT      C4     4 O3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C7   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      N8     3 C1   C9   HN8 
CONECT      C9     4 N8   C10  C16  H9  
CONECT      C10    4 C9   C12  C11  H10 
CONECT      C11    4 C10  C13 1H11 2H11 
CONECT      C12    4 C10  C14 1H12 2H12 
CONECT      C13    4 C11  C15 1H13 2H13 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    4 C13  C14 1H15 2H15 
CONECT      C16    3 C9   O17  N18 
CONECT      O17    1 C16 
CONECT      N18    3 C16  N19 HN18 
CONECT      C20    3 O21  N19  N26 
CONECT      O21    1 C20 
CONECT      C22    4 N19  C23 1H22 2H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C23  C24 1H25 2H25 
CONECT      N26    3 C20  C27 HN26 
CONECT      C27    4 N26  C28  C33  H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30  C31  H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C29  C30 1H31 2H31 
CONECT      O32    2 C33 HO32 
CONECT      C33    4 C27  O32  C39  H33 
CONECT      O34    1 C39 
CONECT      C37    3 O38  N40  C36 
CONECT      N40    3 C37  C41 HN40 
CONECT      C41    4 N40  C42  C48  H41 
CONECT      C42    3 C41  C44  C43 
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  O50  O49 
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 1H36 2H36 
CONECT      O38    1 C37 
CONECT      C39    3 C33  O34  N35 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HN8    1 N8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     HN18    1 N18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     HN26    1 N26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    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 
xxCONECT     HO49    1 O49 
CONECT     HN35    1 N35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
END
HET    BN6            102
HETNAM     BN6 (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-
HETNAM   2 BN6 BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,
HETNAM   3 BN6 17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-
HETNAM   4 BN6 HEXAAZAHENICOSAN-1-OIC ACID
FORMUL      BN6    C35 H52 N6 O9

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 1HB1 2HB1 
CONECT      C1A    3 CB1  C2A AC8A 
CONECT      C2A    3 C1A  C3A  H2A 
CONECT      C3A    3 C2A  C4A  H3A 
CONECT      C4A    3 C3A AC4A  H4A 
CONECT     AC4A    3 C4A  C5A AC8A 
CONECT      C5A    3AC4A  C6A  H5A 
CONECT      C6A    3 C5A  C7A  H6A 
CONECT      C7A    3 C6A  C8A  H7A 
CONECT      C8A    3 C7A AC8A  H8A 
CONECT     AC8A    3 C1A AC4A  C8A 
CONECT      CB2    4 CA   C1B 1HB2 2HB2 
CONECT      C1B    3 CB2  C2B AC8B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B AC4B  H4B 
CONECT     AC4B    3 C4B  C5B AC8B 
CONECT      C5B    3AC4B  C6B  H5B 
CONECT      C6B    3 C5B  C7B  H6B 
CONECT      C7B    3 C6B  C8B  H7B 
CONECT      C8B    3 C7B AC8B  H8B 
CONECT     AC8B    3 C1B AC4B  C8B 
CONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB1    1 CB1 
CONECT     2HB1    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     1HB2    1 CB2 
CONECT     2HB2    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   BND     56
CONECT      CY1    4 OX2 1HY1 2HY1 3HY1 
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 CY1  CX2 
CONECT      CX3    4 CX2  CX4 1HX3 2HX3 
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 1H11 2H11 3H11 
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 1HX9 2HX9 
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  H1Z 
CONECT     1HY1    1 CY1 
CONECT     2HY1    1 CY1 
CONECT     3HY1    1 CY1 
CONECT      H1B    1 O1B 
CONECT     1HX3    1 CX3 
CONECT     2HX3    1 CX3 
CONECT      HX4    1 CX4 
CONECT      HA     1 OX4 
CONECT      HX5    1 CX5 
CONECT      HB     1 NX5 
CONECT      HX6    1 CX6 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HX7    1 CX7 
CONECT      HC     1 OX7 
CONECT      HX8    1 CX8 
CONECT      HD     1 OX8 
CONECT     1HX9    1 CX9 
CONECT     2HX9    1 CX9 
CONECT      HE     1 NX6 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      H1Z    1 C1Z 
CONECT      HE2    1 CE2 
END
HET    BND             56
HETNAM     BND ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC
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 1H4  2H4  
CONECT      C5     4 C1   C11 1H5  2H5  
CONECT      C6     3 C2   C12 1H6  
CONECT      C7     3 C2   C13 1H7  
CONECT      N8     3 C3   C14  C15 
CONECT      O9     1 C3  
CONECT      C10    4 C4   C16 1H10 2H10 
CONECT      C11    4 C5  1H11 2H11 3H11 
CONECT      C12    3 C6   O17  C18 
CONECT      C13    3 C7   C18 1H13 
CONECT      C14    4 N8   C16 1H14 2H14 
CONECT      C15    4 N8  1H15 2H15 3H15 
CONECT      C16    4 C10  C14 1H16 2H16 
CONECT      O17    2 C12  C19 
CONECT      C18    3 C12  C13 1H18 
CONECT      C19    3 O17  C20  C21 
CONECT      C20    3 C19  C22  C23 
CONECT      C21    3 C19  C24 1H21 
CONECT      C22    3 C20  C25 1H22 
CONECT      C23    2 C20  N26 
CONECT      C24    3 C21  C25  C27 
CONECT      C25    3 C22  C24 1H25 
CONECT      N26    1 C23 
CONECT      C27    4 C24  C28  C29  N30 
CONECT      C28    3 C27  N31  C32 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      N30    3 C27 1H30 2H30 
CONECT      N31    3 C28  C33  C34 
CONECT      C32    3 C28  NZ  1H32 
CONECT      C33    3 N31  NZ  1H33 
CONECT      C34    4 N31 1H34 2H34 3H34 
CONECT      NZ     2 C32  C33 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H7     1 C7  
CONECT     1H13    1 C13 
CONECT     1H18    1 C18 
CONECT     1H6     1 C6  
CONECT     1H21    1 C21 
CONECT     1H25    1 C25 
CONECT     1H22    1 C22 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT     1H32    1 C32 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    BNE             68
HETNAM     BNE 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-
HETNAM   2 BNE [1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-
HETNAM   3 BNE BENZONITRILE
FORMUL      BNE    C28 H33 N5 O2

RESIDUE   BNF     19
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 C4   C12  C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C12    4 C5   N13 1H12 2H12 
CONECT      N13    3 C12  C14  H13 
CONECT      C14    3 N13  O16  H14 
CONECT      O16    1 C14 
CONECT      H14    1 C14 
CONECT      H13    1 N13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    BNF             19
HETNAM     BNF N-BENZYLFORMAMIDE
FORMUL      BNF    C8 H9 N1 O1

RESIDUE   BNG     51
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  1H6  2H6  
CONECT      C1'    4 O1   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  C8' 1H7' 2H7' 
CONECT      C8'    4 C7'  C9' 1H8' 2H8' 
CONECT      C9'    4 C8' 1H9' 2H9' 3H9' 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     3H9'    1 C9' 
END
HET    BNG             51
HETNAM     BNG B-NONYLGLUCOSIDE
FORMUL      BNG    C15 H30 O6

RESIDUE   BNH    101
CONECT      C1     3 O3   O2   N8  
CONECT      O2     1 C1  
CONECT      O3     2 C1   C4  
CONECT      C4     4 O3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C7   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      N8     3 C1   C9   HN8 
CONECT      C9     4 N8   C16  C10  H9  
CONECT      C10    4 C9   C11  C12  H10 
CONECT      C11    4 C10  C13 1H11 2H11 
CONECT      C12    4 C10  C14 1H12 2H12 
CONECT      C13    4 C11  C15 1H13 2H13 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    4 C13  C14 1H15 2H15 
CONECT      C16    3 C9   O17  N18 
CONECT      O17    1 C16 
CONECT      N18    3 C16  C19  H18 
CONECT      C19    4 N18  C22  C20  H19 
CONECT      C20    3 C19  O21  N26 
CONECT      O21    1 C20 
CONECT      C22    4 C19  C23 1H22 2H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C23  C24 1H25 2H25 
CONECT      N26    3 C20  C27  H26 
CONECT      C27    4 N26  C28  C33  H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30  C31  H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C29  C30 1H31 2H31 
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 1H37 2H37 
CONECT      C38    3 C37  O39  N40 
CONECT      O39    1 C38 
CONECT      N40    3 C38  C41  H40 
CONECT      C41    4 N40  C48  C42  H41 
CONECT      C42    3 C41  C44  C43 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN8    1 N8  
CONECT      H9     1 C9  
CONECT      H18    1 N18 
CONECT      H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 N26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H36    1 N36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H40    1 N40 
CONECT      H41    1 C41 
xxCONECT      H49    1 O49 
CONECT      H44    1 C44 
CONECT      H46    1 C46 
CONECT      H47    1 C47 
CONECT      H45    1 C45 
CONECT      H43    1 C43 
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    BNH            101
HETNAM     BNH [(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]
HETNAM   2 BNH ACETYL}-3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-
HETNAM   3 BNH OXOBUTANOYL}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  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C2  1H7  2H7  
CONECT      C2     4 C7   C4   S1  1H2  
CONECT      C6     4 C5   S1  1H6  2H6  
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  1HN1 
CONECT      N2     3 C4   C3  1HN2 
CONECT      S1     2 C2   C6  
CONECT      N17    3 C1   C18 1H17 
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     1H17    1 N17 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
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)-
HETNAM   2 BNI PENTANOIC ACID (4-NITRO-PHENYL)-AMIDE
FORMUL      BNI    C16 H20 N4 O4 S1

RESIDUE   BNL     22
CONECT      C17    3 C16  C12  H17 
CONECT      C16    3 C17  C15  C2  
CONECT      C15    3 C16  C14  H15 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C17  C13  H12 
CONECT      C2     3 C16  C3   C1  
CONECT      C1     3 C2   C6   H1  
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      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    BNL             22
HETNAM     BNL BIPHENYL
FORMUL      BNL    C12 H10

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 1HH1 2HH1 3HH1 
CONECT      C11    3 N    O1   CH  
CONECT      N16    3 C15 1H16 2H16 
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  1H7  2H7  
CONECT      C15    3 N16  N17  C4  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HH1    1 CH  
CONECT     2HH1    1 CH  
CONECT     3HH1    1 CH  
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT      H17    1 N17 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      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  1HN  2HN  
CONECT      CA     4 N    CB   B    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT      B      3 CA   O1   O2  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    BNO             23
HETNAM     BNO NORLEUCINE BORONIC ACID
FORMUL      BNO    C5 H14 N1 O2 B1

RESIDUE   BNP     71
CONECT      O1     2 C1   C23 
CONECT      C1     4 O1   C2   H1   C22 
CONECT      C2     4 C1   C20  H2   C3  
CONECT      C3     3 C2   C19  C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C18  O2  
CONECT      O2     2 C6   C8  
CONECT      C8     4 O2  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  O3  
CONECT      O3     2 C10  C11 
CONECT      C11    4 O3  1H11 2H11  C12 
CONECT      C12    3 C11  C16  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C17  H15 
CONECT      C16    3 C12  H16  C17 
CONECT      C17    3 C15  C16  H17 
CONECT      C18    3 C6   C19  H18 
CONECT      C19    3 C3   C18  H19 
CONECT      C20    4 C2   C21 1H20 2H20 
CONECT      C21    4 C20  N0  1H21 2H21 
CONECT      N0     3 C21  HN0  C22 
CONECT      C22    4 C1   N0  1H22 2H22 
CONECT      C23    4 O1  1H23 2H23  C24 
CONECT      C24    3 C23  C25  C33 
CONECT      C33    3 C24  C30  H33 
CONECT      C25    3 C24  H25  C26 
CONECT      C26    3 C25  H26  C27 
CONECT      C27    3 C26  C28  C30 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  H29  C32 
CONECT      C30    3 C33  C27  C31 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C29  C31  H32 
CONECT      HN0    1 N0  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H2     1 C2  
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H33    1 C33 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
END
HET    BNP             71
HETNAM     BNP (3R,4R)-4-{4-[3-(BENZYLOXY)PROPOXY]PHENYL}-3-(2-
HETNAM   2 BNP NAPHTHYLMETHOXY)PIPERIDINE
FORMUL      BNP    C32 H35 N1 O3

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 1H11 2H11 
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 1H14 2H14 3H14 
CONECT      C15    4 C12  C16 1H15 2H15 
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  1H21 2H21 3H21 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C4*    4 C3*  N4*  C5*  H4* 
CONECT      N4*    4 C4*  C7* 1HN* 2HN* 
CONECT      C5*    4 C4*  O5*  C6*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      C7*    4 N4*  C8* 1H7* 2H7* 
CONECT      C8*    3 C7*  C9A  C9B 
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 1HL' 2HL' 
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 1HK' 2HK' 3HK' 
CONECT     'C15    4'C12 'C16 1HJ' 2HJ' 
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  1HI' 2HI' 3HI' 
CONECT     'C1*    4'O10 'C2* 'O5* 'H1* 
CONECT     'C2*    4'C1* 'C3* 1H2' 2H2' 
CONECT     'C3*    4'C2* 'O3* 'C4* 'H3* 
CONECT     'O3*    2'C3* 'HO3 
CONECT     'C4*    4'C3* 'N4* 'C5* 'H4* 
CONECT     'N4*    4'C4* 'C7* 1HN' 2HN' 
CONECT     'C5*    4'C4* 'O5* 'C6* 'H5* 
CONECT     'O5*    2'C1* 'C5* 
CONECT     'C6*    4'C5* 1H6' 2H6' 3H6' 
CONECT     'C7*    4'N4* 'C8* 1H7' 2H7' 
CONECT     'C8*    3'C7* 'C9A 'C9B 
CONECT      C9A    3 C8* 'C9A  H9A 
CONECT      C9B    3 C8* 'C9B  H9B 
CONECT     'C9A    3'C8*  C9A 'H9A 
CONECT     'C9B    3'C8*  C9B 'H9B 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO8    1 O8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     1HN*    1 N4* 
CONECT     2HN*    1 N4* 
CONECT      H4*    1 C4* 
CONECT     *HO3    1 O3* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     'H1     1'C1  
CONECT     'H2     1'C2  
CONECT     'H3     1'C3  
CONECT     'HO8    1'O8  
CONECT     'H10    1'C10 
CONECT     1HL'    1'C11 
CONECT     2HL'    1'C11 
CONECT     'H12    1'O12 
CONECT     1HK'    1'C14 
CONECT     2HK'    1'C14 
CONECT     3HK'    1'C14 
CONECT     1HJ'    1'C15 
CONECT     2HJ'    1'C15 
CONECT     'H17    1'O17 
CONECT     1HI'    1'C21 
CONECT     2HI'    1'C21 
CONECT     3HI'    1'C21 
CONECT     'H1*    1'C1* 
CONECT     1H2'    1'C2* 
CONECT     2H2'    1'C2* 
CONECT     'H3*    1'C3* 
CONECT     1HN'    1'N4* 
CONECT     2HN'    1'N4* 
CONECT     'H4*    1'C4* 
CONECT     'HO3    1'O3* 
CONECT     'H5*    1'C5* 
CONECT     1H6'    1'C6* 
CONECT     2H6'    1'C6* 
CONECT     3H6'    1'C6* 
CONECT     1H7'    1'C7* 
CONECT     2H7'    1'C7* 
CONECT      H9A    1 C9A 
CONECT      H9B    1 C9B 
CONECT     'H9A    1'C9A 
CONECT     'H9B    1'C9B 
END
HET    BNR            150
HETSYN     BNR WP652
HETNAM     BNR BIS-DAUNORUBICIN
FORMUL      BNR    C62 H66 N2 O20 2+

RESIDUE   BNS     14
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      S1     3 C4   O1   O2  
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  
END
HET    BNS             14
HETNAM     BNS BENZENESULFONYL
FORMUL      BNS    C6 H5 O2 S1

RESIDUE   BNT     24
CONECT      CAA    4 CAD 1HAA 2HAA 3HAA 
CONECT      CAD    4 CAA  CAE  HAD  CAC 
CONECT      CAC    4 CAD 1HAC 2HAC 3HAC 
CONECT      CAE    3 CAD  CAF  CAJ 
CONECT      CAF    3 CAE  CAG  OAB 
CONECT      OAB    1 CAF 
CONECT      CAG    3 CAF  CAL BRAH 
CONECT     BRAH    1 CAG 
CONECT      CAL    3 CAG  CAM  CAK 
CONECT      CAM    4 CAL 1HAM 2HAM 3HAM 
CONECT      CAK    3 CAL  CAJ  OAN 
CONECT      OAN    1 CAK 
CONECT      CAJ    3 CAE  CAK BRAI 
CONECT     BRAI    1 CAJ 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     3HAM    1 CAM 
CONECT      HAD    1 CAD 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
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 O2 BR2

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   BO1     40
CONECT      S1     4 N1   O1   O2   C1  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      C1     3 S1   C6   C2  
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     4 N2   O3   C8   H7  
CONECT      C8     4 C7   C9   O4   H8  
CONECT      C9     4 C8   C10  O5   H9  
CONECT      C10    4 C9   C11  O6   H10 
CONECT      C11    4 C10  O3   C12  H11 
CONECT      C12    4 C11  O7  1H12 2H12 
CONECT      O3     2 C7   C11 
CONECT      O4     2 C8   HO4 
CONECT      O5     2 C9   HO5 
CONECT      O6     2 C10  HO6 
CONECT      O7     2 C12  HO7 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HO7    1 O7  
CONECT      H10    1 C10 
CONECT      HO6    1 O6  
CONECT      H9     1 C9  
CONECT      HO5    1 O5  
CONECT      H8     1 C8  
CONECT      HO4    1 O4  
END
HET    BO1             40
HETNAM     BO1 N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE
FORMUL      BO1    C12 H18 N2 O7 S1

RESIDUE   BO2     53
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C7   C3  
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   N9   O8  
CONECT      O8     1 C7  
CONECT      N9     3 C7   C10  HN9 
CONECT      C10    4 N9   C18  C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  C17  C13 
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  N20  O19 
CONECT      O19    1 C18 
CONECT      N20    3 C18  C21  H20 
CONECT      C21    4 N20  C22  B26  H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      B26    3 C21  O27  O28 
CONECT      O27    2 B26  H27 
CONECT      O28    2 B26  H28 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 N20 
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      HN9    1 N9  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
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-
HETNAM   2 BO2 2-YLCARBONYL)-L-PHENYLALANINAMIDE
FORMUL      BO2    C19 H25 N4 O4 B1

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    H3 O3 B1

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    H4 O4 B1 1-

RESIDUE   BO9     82
CONECT      O36    1 C35 
CONECT      C35    3 O36  N34  O37 
CONECT      O37    2 C35  C38 
CONECT      C38    4 O37  C41  C40  C39 
CONECT      C41    4 C38 1H41 2H41 3H41 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      N34    3 C35  C30  H34 
CONECT      C30    4 N34  C29  C31  H30 
CONECT      C31    3 C30  O33  O32 
CONECT      O33    1 C31 
CONECT      O32    2 C31  H32 
CONECT      C29    4 C30  C28 1H29 2H29 
CONECT      C28    4 C29  C26 1H28 2H28 
CONECT      C26    3 C28  N25  O27 
CONECT      O27    1 C26 
CONECT      N25    3 C26  C9   H25 
CONECT      C9     4 N25  C7   C10  H9  
CONECT      C7     3 C9   N6   O8  
CONECT      O8     1 C7  
CONECT      N6     3 C7   C4   HN6 
CONECT      C4     4 N6   C5   B1   H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      B1     3 C4   O3   O2  
CONECT      O3     2 B1   HO3 
CONECT      O2     2 B1   HO2 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  N14 1H13 2H13 
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 1H18 2H18 
CONECT      C19    3 C18  C20  C24 
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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      H4     1 C4  
CONECT      HN6    1 N6  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 N14 
CONECT     1H18    1 C18 
CONECT     2H18    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 N25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H30    1 C30 
CONECT      H34    1 N34 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
xxCONECT      H32    1 O32 
CONECT      HO3    1 O3  
CONECT      HO2    1 O2  
END
HET    BO9             82
HETSYN     BO9 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA
HETNAM     BO9 N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-
HETNAM   2 BO9 BUTOXYCARBONYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)
HETNAM   3 BO9 CARBONYL-L-LYSINAMIDE
FORMUL      BO9    C26 H41 N4 O10 B1

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 N4 O1 BR1

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  1H1  2H1  3H1  
CONECT      C2     4 CT  1H2  2H2  3H2  
CONECT      C3     4 CT  1H3  2H3  3H3  
CONECT      O3     2 C    H3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H3     1 O3  
END
HET    BOC             18
HETNAM     BOC TERT-BUTYL HYDROGEN CARBONATE
FORMUL      BOC    C5 H10 O3

RESIDUE   BOE     57
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2*  CB' 
CONECT      CB'    4 O2*  CC' 1HB' 2HB' 
CONECT      CC'    4 CB'  OD' 1HC' 2HC' 
CONECT      OD'    2 CC'  CE' 
CONECT      CE'    4 OD'  CF' 1HE' 2HE' 
CONECT      CF'    3 CE'  CK'  CG' 
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*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT     1HC'    1 CC' 
CONECT     2HC'    1 CC' 
CONECT     1HE'    1 CE' 
CONECT     2HE'    1 CE' 
CONECT      HK'    1 CK' 
CONECT      HJ'    1 CJ' 
CONECT      HI'    1 CI' 
CONECT      HH'    1 CH' 
CONECT      HG'    1 CG' 
xxCONECT     2HOP    1 O2P 
END
HET    BOE             57
HETNAM     BOE 2'-O-[2-(BENZYLOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE
FORMUL      BOE    C19 H25 N2 O10 P1

RESIDUE   BOG     48
CONECT      C1     4 C2   O5   O1   H1  
CONECT      O1     2 C1   C1' 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6   H61  H62 
CONECT      O6     2 C6   HO6 
CONECT      C1'    4 O1   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  C8' 1H7' 2H7' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
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     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
END
HET    BOG             48
HETNAM     BOG B-OCTYLGLUCOSIDE
FORMUL      BOG    C14 H28 O6

RESIDUE   BOM     47
CONECT      O1     2 C2   HO1 
CONECT      C2     4 O1   C4  1H2  2H2  
CONECT      C4     4 C2   C7  1H4  2H4  
CONECT      C7     4 C4   C10 1H7  2H7  
CONECT      C10    4 C7   C13 1H10 2H10 
CONECT      C13    4 C10  C16 1H13 2H13 
CONECT      C16    4 C13  C19 1H16 2H16 
CONECT      C19    4 C16  C22 1H19 2H19 
CONECT      C22    4 C19  C25 1H22 2H22 
CONECT      C25    4 C22  C28 1H25 2H25 
CONECT      C28    3 C25  C31 1H28 
CONECT      C31    3 C28  C33 1H31 
CONECT      C33    3 C31  C35 1H33 
CONECT      C35    3 C33  C37 1H35 
CONECT      C37    4 C35  C39 1H37 2H37 
CONECT      C39    4 C37  C42 1H39 2H39 
CONECT      C42    4 C39 1H42 2H42 3H42 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H35    1 C35 
CONECT     1H33    1 C33 
CONECT     1H31    1 C31 
CONECT     1H28    1 C28 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO1    1 O1  
END
HET    BOM             47
HETSYN     BOM BOMBYKOL
HETNAM     BOM HEXADECA-10,12-DIEN-1-OL
FORMUL      BOM    C16 H30 O1

RESIDUE   BOP     16
CONECT      C2     3 C1   O1   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6  BR1  
CONECT      C6     3 C5   H6   C1  
CONECT      O1     2 C2   C7  
CONECT      C7     4 O1  1H7  2H7  3H7  
CONECT     BR1     1 C5  
CONECT      C1     3 C2   C6   H1  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    BOP             16
HETNAM     BOP 1-BROMO-4-METHOXYBENZENE
FORMUL      BOP    C7 H7 O1 BR1

RESIDUE   BOR     27
CONECT      O1     2 HO1  B   
CONECT      B      3 O1   O2   CA  
CONECT      O2     2 B    HO2 
CONECT      CA     4 B    HA   N    CB  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD   NE  
CONECT      NE     3 CD   HNE  CZ  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT      HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
END
HET    BOR             27
HETSYN     BOR BORO ARGININE
HETNAM     BOR (1R)-1-AMINO-4-{[(E)-AMINO(IMINO)METHYL]AMINO}
HETNAM   2 BOR BUTYLBORONIC ACID
FORMUL      BOR    C5 H15 N4 O2 B1

RESIDUE   BOS     32
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      S1     4 N1   C1   O2   O1  
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   N2   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      N2     3 C4   C7   HN2 
CONECT      C7     3 N2   C8   O3  
CONECT      O3     1 C7  
CONECT      C8     3 C7   C13  C9  
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     1HN1    1 N1  
CONECT     2HN1    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   BOX     15
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      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  
xxCONECT      HO2    1 O2' 
END
HET    BOX             15
HETNAM     BOX BENZOIC ACID
FORMUL      BOX    C7 H6 O2

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  1HN1 2HN1 
CONECT      N2     3 C7  1HN2 2HN2 
CONECT      N3     2 C4   C8  
CONECT      N4     3 C5   HN4  C8  
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' 1H1' 2H1' 
CONECT      N2'    3 C7' 1H2' 2H2' 
CONECT      N3'    3 C4'  C8' ZN   
CONECT      N4'    3 C5' 'HN4  C8' 
CONECT      C8'    3 N3'  N4'  C9  
CONECT      C9     3 C8   C8'  O9  
CONECT      O9     1 C9  
CONECT     ZN      1 N3' 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN4    1 N4  
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1H2'    1 N2' 
CONECT     2H2'    1 N2' 
CONECT     'HN4    1 N4' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H6'    1 C6' 
CONECT      H7'    1 C7' 
END
HET    BOZ             45
HETNAM     BOZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC
FORMUL      BOZ    C17 H18 N8 O1 ZN1

RESIDUE   BP      39
CONECT      C10    4 C9   C1A 1H10 2H10 
CONECT      C9     4 C10  C8   H9   O9  
CONECT      C8     4 C9   C7   H8   O8  
CONECT      C7     4 C8   C6A  H7   O7  
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     1H10    1 C10 
CONECT     2H10    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]
HETNAM   2 BP  PYRENE
FORMUL      BP     C20 H16 O3

RESIDUE   BP1     13
CONECT      N9     2 C8   C4  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
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   HN7  C8  
CONECT      C8     3 N9   N7   H8  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
END
HET    BP1             13
HETSYN     BP1 BROMOPURINE
HETNAM     BP1 6-BROMO-7H-PURINE
FORMUL      BP1    C5 H3 N4 BR1

RESIDUE   BP2     36
CONECT      C2     4 C3   C7   C8   C11 
CONECT      C3     4 C2   C4   O3   HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6   C8   HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C2   C6  1HC7 2HC7 
CONECT      C8     4 C2   C5   C9   C10 
CONECT      C9     4 C8  1HC9 2HC9 3HC9 
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C11    4 C2  1H11 2H11 3H11 
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     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    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     27
CONECT      CA     4 C    C5  1HA  2HA  
CONECT      C      3 CA   O    H   
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      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H23    1 C23 
CONECT      H18    1 C18 
CONECT      H11    1 C11 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      H      1 C   
END
HET    BP4             27
HETNAM     BP4 BIPHENYL-4-YL-ACETALDEHYDE
FORMUL      BP4    C14 H12 O1

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   BPA     39
CONECT      C10    4 C9   C1A 1H10 2H10 
CONECT      C9     4 C10  C8   H9   O9  
CONECT      C8     4 C9   C7   H8   O8  
CONECT      C7     4 C8   C6A  H7   O7  
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     1H10    1 C10 
CONECT     2H10    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    141
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      N A    2 C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    4 C1A  C3A  CAA  H2A 
CONECT      C3A    4 C2A  C4A  CMA  H3A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  C1  
CONECT      N B    3 C1B  C4B  HNB 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  OBB 
CONECT      OBB    1 CAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      N C    2 C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    4 C1C  C3C  CMC  H2C 
CONECT      C3C    4 C2C  C4C  CAC  H3C 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3 C1D  C4D  HND 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
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 1HED 2HED 3HED 
CONECT      C1     4 O2A  C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HNB    1 N B 
CONECT      HND    1 N D 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HBD    1 CBD 
CONECT     1HED    1 CED 
CONECT     2HED    1 CED 
CONECT     3HED    1 CED 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    BPB            141
HETNAM     BPB BACTERIOPHEOPHYTIN B
FORMUL      BPB    C55 H76 N4 O6

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-
HETNAM   2 BPD DICARBOXYLIC ACID
FORMUL      BPD    C21 H12 N1 O5 F3

RESIDUE   BPE     26
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   SG  
CONECT      SG     2 CB   C05 
CONECT      C05    4 SG  1H05 2H05  C08 
CONECT      C      4 CA   O   1H   2H   
CONECT      O      2 C    HO  
CONECT      C08    4 C05 1H08 2H08  C09 
CONECT      C09    4 C08 1H09 2H09  N10 
CONECT      N10    3 C09 1H10 2H10 
CONECT      HO     1 O   
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     1H09    1 C09 
CONECT     2H09    1 C09 
CONECT     1H10    1 N10 
CONECT     2H10    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     49
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     2 C7   HN1 
CONECT      N2     2 C7   C8  
CONECT      C8     3 N2   C9   H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
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' 1HN1 2HN1 
CONECT      N2'    2 C7'  C8' 
CONECT      C8'    4 N2'  C9' 1H8' 2H8' 
CONECT      C9'    4 C8' 1H9' 2H9' 3H9' 
CONECT      HB     1 CB  
CONECT      HB'    1 CB' 
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1HN1    1 N1' 
CONECT     2HN1    1 N1' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     3H9'    1 C9' 
END
HET    BPF             49
HETSYN     BPF DB185; FURAMIDINE DERIVATIVE
HETNAM     BPF 2,5-BIS{[4-(N-ETHYLAMIDINO)]PHENYL}FURAN
FORMUL      BPF    C22 H22 N4 O1

RESIDUE   BPG     39
CONECT      C3*    4 O3*  C2* 1H3* 2H3* 
CONECT      O3*    2 C3*  H3* 
CONECT      C2*    4 C3*  C12 1H2* 2H2* 
CONECT      C12    4 C2*  C1* 1H12 2H12 
CONECT      C1*    4 C12  N9  1H1* 2H1* 
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 1HN2 
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 1H04 
CONECT      C05    3 C04  C06 1H05 
CONECT      C06    3 C05  C01 1H06 
CONECT      C01    3 N2   C06  C02 
CONECT      C02    3 C01  C03 1H02 
CONECT      C03    3 C04  C02 1H03 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT      H3*    1 O3* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     1H02    1 C02 
CONECT     1H03    1 C03 
CONECT     1H04    1 C04 
CONECT     1H05    1 C05 
CONECT     1H06    1 C06 
END
HET    BPG             39
HETNAM     BPG 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE
FORMUL      BPG    C15 H17 N5 O2

RESIDUE   BPH    141
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      N A    2 C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    4 C1A  C3A  CAA  H2A 
CONECT      C3A    4 C2A  C4A  CMA  H3A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  C1  
CONECT      N B    3 C1B  C4B  HNB 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  OBB 
CONECT      OBB    1 CAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      N C    2 C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    4 C1C  C3C  CMC  H2C 
CONECT      C3C    4 C2C  C4C  CAC  H3C 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3 C1D  C4D  HND 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
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 1HED 2HED 3HED 
CONECT      C1     4 O2A  C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HNB    1 N B 
CONECT      HND    1 N D 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HBD    1 CBD 
CONECT     1HED    1 CED 
CONECT     2HED    1 CED 
CONECT     3HED    1 CED 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    BPH            141
HETNAM     BPH BACTERIOPHEOPHYTIN A
FORMUL      BPH    C55 H76 N4 O6

RESIDUE   BPI     37
CONECT      C1     41H1  2H1   C2   C13 
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2  2HO  
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3  3HO  
CONECT      C4     4 C3   H4   O4   C14 
CONECT      O4     2 C4  4HO  
CONECT      C5     3 H5   C6   C14 
CONECT      C6     3 C5   H6   C15 
CONECT      C7     3 H7   C8   C15 
CONECT      C8     3 C7   H8   C18 
CONECT      C9     3 H9   C10  C18 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C17 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     2HO     1 O2  
CONECT      H3     1 C3  
CONECT     3HO     1 O3  
CONECT      H4     1 C4  
CONECT     4HO     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-
HETNAM   2 BPI TRIOL
FORMUL      BPI    C18 H16 O3

RESIDUE   BPJ     37
CONECT      C1     41H1  2H1   C2   C13 
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2  2HO  
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3  3HO  
CONECT      C4     4 C3   H4   O4   C14 
CONECT      O4     2 C4  4HO  
CONECT      C5     3 H5   C6   C14 
CONECT      C6     3 C5   H6   C15 
CONECT      C7     3 H7   C8   C15 
CONECT      C8     3 C7   H8   C18 
CONECT      C9     3 H9   C10  C18 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C17 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     2HO     1 O2  
CONECT      H3     1 C3  
CONECT     3HO     1 O3  
CONECT      H4     1 C4  
CONECT     4HO     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-
HETNAM   2 BPJ TRIOL
FORMUL      BPJ    C18 H16 O3

RESIDUE   BPL     41
CONECT      C1     3 H1   C2   C14 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
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  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C1   C5   C13 
CONECT      C15    3 C4   H15  C16 
CONECT      C16    3 C7   C15  H16 
CONECT      C17    3 C9   H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C10  C19  H20 
CONECT      N21    3 C8   H21  C22 
CONECT      C22    3 N21  O23  N24 
CONECT      O23    1 C22 
CONECT      N24    3 C22  H24  C25 
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 1HC0 2HC0 
CONECT      C1A    3 C0   C2A  C6A 
CONECT      C2A    3 C1A  C3A  H2A 
CONECT      C3A    3 C2A  C4A  H3A 
CONECT      C5A    3 C4A  C6A  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  3HOA 
CONECT      O4A    2 PA  4HOA 
CONECT      C1B    3 C0   C2B  C6B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C5B    3 C4B  C6B  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  3HOB 
CONECT      O4B    2 PB  4HOB 
CONECT     1HC0    1 C0  
CONECT     2HC0    1 C0  
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H5A    1 C5A 
CONECT      H6A    1 C6A 
xxCONECT     3HOA    1 O3A 
xxCONECT     4HOA    1 O4A 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
xxCONECT     3HOB    1 O3B 
xxCONECT     4HOB    1 O4B 
END
HET    BPM             37
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  1H7  2H7  
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     1H7     1 C7  
CONECT     2H7     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  1HN1 2HN1 
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 1H17 2H17 
CONECT      C16    4 C17  N3  1H16 2H16 
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 1H20 2H20 
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  1H21 2H21 
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      H23    1 C23 
CONECT      H27    1 C27 
CONECT      H1     1 C1  
CONECT      H      1 C   
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT      HA     1 N   
CONECT      H4     1 C4  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT      HB     1 N2  
CONECT      H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
END
HET    BPO             63
HETNAM     BPO 3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-
HETNAM   2 BPO PIPERIDINYL)-2-OXO-1-PHENYLETHYL]BENZAMIDE
FORMUL      BPO    C28 H28 N4 O3

RESIDUE   BPP     52
CONECT      C1     3 C2   C6   C13 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C2   C4   C10  H3  
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    2 C4   C11 
CONECT      C13    3 C1   N14  N15 
CONECT      N14    3 C13 1H14 2H14 
CONECT      N15    3 C13 1H15 2H15 
CONECT      C17    3 C11  O18  N19 
CONECT      O18    1 C17 
CONECT      N19    3 C17  C20  C24 
CONECT      C20    4 N19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23  C33  H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 N19  C23 1H24 2H24 
CONECT      C33    4 C22  C35 1H33 2H33 
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      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H38    1 C38 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H10    1 C10 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT      H39    1 C39 
END
HET    BPP             52
HETNAM     BPP (4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINOMETHYL-3AH-INDOL-
HETNAM   2 BPP 2-YL-METHANONE
FORMUL      BPP    C22 H25 N4 O1 1+

RESIDUE   BPR     32
CONECT      N      3 CD   CA   HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   N1   O   
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      O1     2 B    HO1 
CONECT      N1     3 C    C1   C2  
CONECT      C1     4 N1   C4  1H1  2H1  
CONECT      C2     4 N1   B    C3   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C1   C3  1H4  2H4  
CONECT      O2     2 B    HO2 
CONECT      B      3 O1   C2   O2  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HN     1 N   
END
HET    BPR             32
HETNAM     BPR (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-
HETNAM   2 BPR 2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-
HETNAM   3 BPR 2-YL]-L-PROLINAMIDE
FORMUL      BPR    C9 H17 N2 O3 B1

RESIDUE   BPS     25
CONECT      CX1    3 CX6  H1   CX2 
CONECT      CX2    3 CX1  CX3  CX7 
CONECT      CX3    3 CX2  SX1  CX4 
CONECT      CX4    3 CX3  HX4  CX5 
CONECT      CX5    3 CX4  HX5  CX6 
CONECT      CX6    3 CX1  CX5  HX6 
CONECT      CX7    3 CX2 CX12  CX8 
CONECT      CX8    3 CX7  CX9  HX8 
CONECT      CX9    3 CX8 CX10  HX9 
CONECT     CX10    3 CX9 CX11 HX10 
CONECT     CX11    3CX10 CX12 HX11 
CONECT     CX12    3 CX7 CX11 HX12 
CONECT      SX1    3 CX3  OX1  OX2 
CONECT      OX1    2 SX1  HX1 
CONECT      OX2    1 SX1 
CONECT      HX1    1 OX1 
CONECT      HX4    1 CX4 
CONECT      HX5    1 CX5 
CONECT      HX6    1 CX6 
CONECT      H1     1 CX1 
CONECT     HX12    1CX12 
CONECT     HX11    1CX11 
CONECT     HX10    1CX10 
CONECT      HX9    1 CX9 
CONECT      HX8    1 CX8 
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 N1   N3   N4  CL1  
CONECT     CL1     1PT1  
CONECT      N1     4PT1   C1  1HN1 2HN1 
CONECT      C1     4 N1   C2  1HC1 2HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   N2  1HC4 2HC4 
CONECT      N2     4 C4  PT2  1HN2 2HN2 
CONECT     PT2     4 N2   N5   N6  CL2  
CONECT      N3     4PT1  1HN3 2HN3 3HN3 
CONECT      N4     4PT1  1HN4 2HN4 3HN4 
CONECT      N5     4PT2  1HN5 2HN5 3HN5 
CONECT      N6     4PT2  1HN6 2HN6 3HN6 
CONECT     CL2     1PT2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     3HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     3HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT     3HN5    1 N5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     3HN6    1 N6  
END
HET    BPT             38
HETSYN     BPT 1,1/T,T
HETNAM     BPT BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)
HETNAM   2 BPT COMPLEX
FORMUL      BPT    C4 H24 N6 CL2 PT2 2+

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 CK12 
CONECT      CK8    3 CK7  CK9 HCK8 
CONECT      CK9    3 CK8 CK10 HCK9 
CONECT     CK10    3 CK9 CK11 HC10 
CONECT     CK11    3CK10 CK12 HC11 
CONECT     CK12    3 CK7 CK11 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    1CK10 
CONECT     HC11    1CK11 
CONECT     HC12    1CK12 
CONECT     H0K1    1 OK1 
CONECT     HOK2    1 OK2 
END
HET    BPY             24
HETNAM     BPY BIPHENYL-2,3-DIOL
FORMUL      BPY    C12 H10 O2

RESIDUE   BR       1
CONECT     BR      0
END
HET    BR               1
HETNAM     BR  BROMIDE ION
FORMUL      BR     BR1 1-

RESIDUE   BR3     28
CONECT      CA1    3 HA1  CB2  CB1 
CONECT      CB2    3 CA1  O    CG2 
CONECT      O      2 CB2  CZ2 
CONECT      CZ2    4 O    HZ2  CA2  CZ3 
CONECT      CA2    4 CZ2 1HA2 2HA2  P   
CONECT      P      3 CA2  OP1  OP2 
CONECT      OP1    1 P   
CONECT      OP2    1 P   
CONECT      CZ3    4 CZ2 1HZ3 2HZ3  CE3 
CONECT      CE3    4 CZ3 1HE3 2HE3  CG2 
CONECT      CG2    3 CB2  CE3  CD  
CONECT      CD     3 CG2  HD   CG1 
CONECT      CG1    3 CD   CB1  CH2 
CONECT      CB1    3 CA1  CG1  HB1 
CONECT      CH2    4 CG1 1HH2 2HH2 3HH2 
CONECT      HA1    1 CA1 
CONECT      HZ2    1 CZ2 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HZ3    1 CZ3 
CONECT     2HZ3    1 CZ3 
CONECT     1HE3    1 CE3 
CONECT     2HE3    1 CE3 
CONECT      HD     1 CD  
CONECT      HB1    1 CB1 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     3HH2    1 CH2 
END
HET    BR3             28
HETNAM     BR3 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE
FORMUL      BR3    C11 H13 O3 P1

RESIDUE   BR4     62
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     3 C7   C1   C5  
CONECT      C1     3 C6   C2  1H1  
CONECT      C5     3 C6   C4  1H5  
CONECT      C2     3 C1   C3  1H2  
CONECT      C4     3 C5   C3  1H4  
CONECT      C3     3 C2   C4  1H3  
CONECT      C13    3 O1   C12  N1  
CONECT      O1     1 C13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      N1     3 C13  C14 1HN1 
CONECT      C23    4 C14  C24 1H23 2H23 
CONECT      C14    4 N1   C23  C15 1H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  C18  C22 
CONECT      C18    3 C17  C19 1H18 
CONECT      C22    3 C17  C21 1H22 
CONECT      C19    3 C18  C20 1H19 
CONECT      C21    3 C22  C20 1H21 
CONECT      C20    3 C19  C21 1H20 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    3 C24  O2   OT3 
CONECT      O2     1 C25 
CONECT      OT3    2 C25 1HO3 
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HN1    1 N1  
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1HO3    1 OT3 
CONECT     1H22    1 C22 
CONECT     1H21    1 C21 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
END
HET    BR4             62
HETNAM     BR4 6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID
FORMUL      BR4    C25 H33 N1 O3

RESIDUE   BR5     17
CONECT      CA1    41HA1 2HA1 3HA1  CB2 
CONECT      CB2    4 CA1 1HB2 2HB2  O   
CONECT      O      2 CB2  CZ2 
CONECT      CZ2    4 O   1HZ2 2HZ2  CA2 
CONECT      CA2    4 CZ2 1HA2 2HA2  P   
CONECT      P      3 CA2  OP1  OP2 
CONECT      OP1    1 P   
CONECT      OP2    1 P   
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     3HA1    1 CA1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HZ2    1 CZ2 
CONECT     2HZ2    1 CZ2 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
END
HET    BR5             17
HETNAM     BR5 2-ETHOXYETHYLPHOSPHINATE
FORMUL      BR5    C4 H9 O3 P1

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  1H7  2H7  
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO1    1 O1  
END
HET    BRB             16
HETNAM     BRB PARA-BROMOBENZYL ALCOHOL
FORMUL      BRB    C7 H7 O1 BR1

RESIDUE   BRC     38
CONECT      C1     3 OE1  OE2  C2  
CONECT      OE1    1 C1  
CONECT      OE2    2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 BR1  1H12 2H12 
CONECT     BR1     1 C12 
CONECT      HO2    1 OE2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    BRC             38
HETNAM     BRC 12-BROMODODECANOIC ACID
FORMUL      BRC    C12 H23 O2 BR1

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' 1H3' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2' 1H2' 
CONECT      O3'    2 C3'  H3' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  H5' 
CONECT      C5     3 C4   C6   HC5 
CONECT      H5'    1 O5' 
CONECT      H3'    1 O3' 
CONECT      H2'    1 C2' 
CONECT     1H2'    1 O2' 
CONECT     1H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      HN3    1 N3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
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  1H1  2H1  3H1  
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 1H8  
CONECT      C9     3 C23  C13 1H9  
CONECT      O1     1 C5  
CONECT      O2     2 C5   HO2 
CONECT      C10    3 C6   C14 1H10 
CONECT      C11    3 C7   C15 1H11 
CONECT      C12    3 C8   C16 1H12 
CONECT      C13    3 C9   C16 1H13 
CONECT      C14    3 C10  C15  F1  
CONECT      C15    3 C11  C14 1H15 
CONECT      C16    3 C12  C13  C17 
CONECT      F1     1 C14 
CONECT      C17    3 C16  C18  C19 
CONECT      C18    3 C17  C20 1H18 
CONECT      C19    3 C17  C22 1H19 
CONECT      C20    3 C18  C21 1H20 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C19  C21 1H22 
CONECT     1H10    1 C10 
CONECT     1H15    1 C15 
CONECT     1H11    1 C11 
CONECT     1H13    1 C13 
CONECT     1H12    1 C12 
CONECT     1H19    1 C19 
CONECT     1H22    1 C22 
CONECT     1H21    1 C21 
CONECT     1H20    1 C20 
CONECT     1H18    1 C18 
xxCONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H9     1 C9  
CONECT     1H8     1 C8  
END
HET    BRE             43
HETSYN     BRE BREQUINAR ANALOG
HETNAM     BRE 2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-
HETNAM   2 BRE CARBOXYLIC ACID
FORMUL      BRE    C23 H16 N1 O2 F1

RESIDUE   BRF     43
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
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     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
xxCONECT      H2     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      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
END
HET    BRF             43
HETNAM     BRF 6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-
HETNAM   2 BRF METHYLQUINOLINE-4-CARBOXYLIC ACID
FORMUL      BRF    C23 H15 N1 O2 F2

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  1H2  2H2  
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      H7     1 N7  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
END
HET    BRG             16
HETNAM     BRG 8-BROMOGUANINE
FORMUL      BRG    C5 H4 N5 O1 BR1

RESIDUE   BRH     20
CONECT      O1     2 H1   C1  
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     4 C1   H2   N1   C3  
CONECT      N1     3 C2   H3   H4  
CONECT      C3     4 C2   H5   H6   C4  
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)
HETNAM   2 BRH PROPIONIC ACID
FORMUL      BRH    C6 H7 N2 O4 BR1

RESIDUE   BRI     25
CONECT      OGL    2 C1   HOG 
CONECT      C1     4 OGL  H1   C2   O1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   H3   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   CME 
CONECT      CME    4 O4  1H4  2H4  3H4  
CONECT      C5     4 C4   O1   C6   H5  
CONECT      O1     2 C1   C5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      HOG    1 OGL 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H4     1 CME 
CONECT     2H4     1 CME 
CONECT     3H4     1 CME 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     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  1HB1 2HB1 
CONECT      CB     4 CB1 BR1  1HB  2HB  
CONECT     BR1     1 CB  
CONECT      HB1    1 OB1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    BRJ              9
HETNAM     BRJ 2-BROMOETHANOL
FORMUL      BRJ    C2 H5 O1 BR1

RESIDUE   BRK     43
CONECT      CAB    4 OAP 1HAB 2HAB 3HAB 
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 1HAC 2HAC 
CONECT      NAM    3 CAV  CAX  HAM 
CONECT      CAX    3 SAQ  NAM  NAN 
CONECT      NAN    3 CAX  CAS  HAN 
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 1HAA 2HAA 3HAA 
CONECT      CAH    3 CAT  CAF  HAH 
CONECT      CAF    3 CAS  CAH  HAF 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HAJ    1 CAJ 
CONECT      HAI    1 CAI 
CONECT      HAL    1 CAL 
CONECT      HAK    1 CAK 
CONECT     1HAC    1 NAC 
CONECT     2HAC    1 NAC 
CONECT      HAM    1 NAM 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT      HAG    1 CAG 
CONECT      HAH    1 CAH 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      HAN    1 NAN 
END
HET    BRK             43
HETNAM     BRK [4-AMINO-2-(4-METHOXYANILINO)-1,3-THIAZOL-5-YL](4-
HETNAM   2 BRK METHOXYPHENYL)METHANONE
FORMUL      BRK    C18 H18 N3 O3 S1 1+

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  1H6  2H6  
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 1H14 2H14 
CONECT      C15    4 N16  C14 1H15 2H15 
CONECT      C16    4 N16 1H16 2H16 3H16 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
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-
HETNAM   2 BRL PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL)
FORMUL      BRL    C18 H19 N3 O3 S1

RESIDUE   BRM      7
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     1 C1  
CONECT      C2     4 C1  BR2  1H2  2H2  
CONECT     BR2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    BRM              7
HETNAM     BRM 2-BROMOACETYL GROUP
FORMUL      BRM    C2 H2 O2 BR1

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  1HB  2HB  
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' 1HB' 2HB' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HA     1 NA  
CONECT     1HB     1 NB  
CONECT     2HB     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     1HB'    1 NB' 
CONECT     2HB'    1 NB' 
END
HET    BRN             36
HETSYN     BRN DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)
HETSYN   2 BRN TRIAZINE
HETNAM     BRN BERENIL
FORMUL      BRN    C14 H15 N7

RESIDUE   BRO      1
CONECT     BR      0
END
HET    BRO              1
HETNAM     BRO BROMO GROUP
FORMUL      BRO    BR1

RESIDUE   BRP     10
CONECT      C1     3 C2  1H1  2H1  
CONECT      C2     3 C1   C3  BR   
CONECT      C3     4 C2   O   1H3  2H3  
CONECT     BR      1 C2  
CONECT      O      2 C3   H   
CONECT      H      1 O   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    BRP             10
HETNAM     BRP 2-BROMO-2-PROPENE-1-OL
FORMUL      BRP    C3 H5 O1 BR1

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 1H   2H   
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     1H      1 NAA 
CONECT     2H      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-
HETNAM   2 BRQ FLUOROPHENYL)METHANONE
FORMUL      BRQ    C16 H12 N3 O1 CL1 F1 S1 1+

RESIDUE   BRR     28
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5   H6   C11 
CONECT      C11    3 C6   O12  O13 
CONECT      O12    1 C11 
CONECT      O13    2 C11  H13 
CONECT      C5     4 C6   N3  1H5  2H5  
CONECT      N3     3 C5   O4   C2  
CONECT      C2     3 N3   H2   O1  
CONECT      O1     1 C2  
CONECT      O4     2 N3   HO4 
CONECT      HO4    1 O4  
CONECT      H2     1 C2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
xxCONECT      H13    1 O13 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
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 1H22 2H22 3H22 
CONECT     HC19    1 C19 
CONECT     HC14    1 C14 
CONECT     HC16    1 C16 
CONECT     HC17    1 C17 
CONECT     HC21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     HO13    1 O13 
CONECT      HC7    1 C7  
CONECT      HC9    1 C9  
END
HET    BRS             33
HETSYN     BRS DNP-19
HETNAM     BRS 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL
FORMUL      BRS    C14 H11 N2 O5 CL1

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  1H8N 2H8N 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H8N    1 N8  
CONECT     2H8N    1 N8  
END
HET    BRT             15
HETNAM     BRT 5-BROMONICOTINAMIDE
FORMUL      BRT    C6 H5 N2 O1 BR1

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* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    BRU             33
HETNAM     BRU 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      BRU    C9 H12 N2 O8 BR1 P1

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      H11    1 C11 
CONECT      H4     1 N4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H16    1 N16 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
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 N3 O2 BR1

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      H11    1 C11 
CONECT      H4     1 N4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H16    1 N16 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
END
HET    BRY             30
HETNAM     BRY (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE
HETNAM   2 BRY AMMONIATE
FORMUL      BRY    C16 H9 N2 O2 BR1

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 1HC1 2HC1 
CONECT      O14    1 C8  
CONECT      C15    4 C9   C16  C17  C18 
CONECT      C16    4 C15 1HC6 2HC6 3HC6 
CONECT      C17    4 C15 1HC7 2HC7 3HC7 
CONECT      C18    3 C15  C19 HC18 
CONECT      C19    3 C18 1HC9 2HC9 
CONECT      C20    4 C12  O21  C22  C23 
CONECT      O21    2 C20 HO21 
CONECT      C22    4 C20 1HC2 2HC2 3HC2 
CONECT      C23    4 C20 1HC3 2HC3 3HC3 
CONECT     1HC3    1 C23 
CONECT     2HC3    1 C23 
CONECT     3HC3    1 C23 
CONECT     HO21    1 O21 
CONECT     1HC2    1 C22 
CONECT     2HC2    1 C22 
CONECT     3HC2    1 C22 
CONECT     HC12    1 C12 
CONECT     1HC1    1 C13 
CONECT     2HC1    1 C13 
CONECT      HC2    1 C2  
CONECT      HC5    1 C5  
CONECT     HC10    1 C10 
CONECT     1HC7    1 C17 
CONECT     2HC7    1 C17 
CONECT     3HC7    1 C17 
CONECT     1HC6    1 C16 
CONECT     2HC6    1 C16 
CONECT     3HC6    1 C16 
CONECT     1HC9    1 C19 
CONECT     2HC9    1 C19 
CONECT     HC18    1 C18 
END
HET    BRZ             45
HETNAM     BRZ 6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-
HETNAM   2 BRZ DIHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE
FORMUL      BRZ    C19 H22 O4

RESIDUE   BSA     26
CONECT      C1     3 C13  C6   C2  
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  1H7  2H7   C10 
CONECT      S8     4 C7   O11  O12  O15 
CONECT      N9     3 C10  HN9  C13 
CONECT      C10    4 C7   N9  1H10 2H10 
CONECT      O11    2 S8   H11 
CONECT      O12    1 S8  
CONECT      C13    3 C1   N9   O14 
CONECT      O14    1 C13 
CONECT      O15    1 S8  
CONECT      H11    1 O11 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN9    1 N9  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
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 CH01 
CONECT      C02    3 C01  C03 CH02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 CH04 
CONECT      C05    3 C04  C06 CH05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 NH09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HNP 2HNP 
CONECT      O13    1 S11 
CONECT      O14    1 S11 
CONECT      C15    3 C10  C16  C20 
CONECT      C16    3 C15  C17 CH16 
CONECT      C17    3 C16  C18 CH17 
CONECT      C18    3 C17  C19 CH18 
CONECT      C19    3 C18  C20 CH19 
CONECT      C20    3 C15  C19 CH20 
CONECT     CH20    1 C20 
CONECT     CH19    1 C19 
CONECT     CH18    1 C18 
CONECT     CH17    1 C17 
CONECT     CH16    1 C16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     NH09    1 N09 
CONECT     CH01    1 C01 
CONECT     CH02    1 C02 
CONECT     CH04    1 C04 
CONECT     CH05    1 C05 
CONECT     1HNP    1 NP2 
CONECT     2HNP    1 NP2 
END
HET    BSB             34
HETNAM     BSB N-BENZYL-4-SULFAMOYL-BENZAMIDE
FORMUL      BSB    C14 H14 N2 O3 S1

RESIDUE   BSC     34
CONECT      CAB    4 CAC 1HAB 2HAB 3HAB 
CONECT      CAC    4 CAB  CAD 1HAC 2HAC 
CONECT      CAD    4 CAC  CAE 1HAD 2HAD 
CONECT      CAE    4 CAD  SAF 1HAE 2HAE 
CONECT      SAF    5 CAE  CAH  OAG  NAA HSAF 
CONECT      NAA    3 SAF 1HAA 2HAA 
CONECT      OAG    1 SAF 
CONECT      CAH    4 SAF  CB  1HAH 2HAH 
CONECT      CB     4 CAH  CA  1HB  2HB  
CONECT      CA     4 CB   N    C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C   HOXT 
CONECT      N      3 CA  1HN  2HN  
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     HSAF    1 SAF 
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
xxCONECT     HOXT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    BSC             34
HETSYN     BSC L-BUTHIONINE-[S,R]-SULFOXIMINE
HETNAM     BSC (S)-2-AMINO-4-(AMINO-BUTYLHYDROSULFINYL)BUTANOIC ACID
FORMUL      BSC    C8 H20 N2 O3 S1

RESIDUE   BSE     17
CONECT      N      3 CC   H    HN2 
CONECT      CC     4 N   1HC  2HC   CA  
CONECT      CA     4 CC   C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   HG  
CONECT      OXT    2 C    HXT 
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 OG  
xxCONECT      HXT    1 OXT 
END
HET    BSE             17
HETNAM     BSE BETA-3-SERINE
FORMUL      BSE    C4 H9 N1 O3

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  1HC7 2HC7 
CONECT      C9     4 C10  N8   C43  HC9 
CONECT      C10    4 C9   C4  1HC0 2HC0 
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      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC9    1 C9  
CONECT     1HC0    1 C10 
CONECT     2HC0    1 C10 
xxCONECT     HO46    1 O46 
CONECT     HC17    1 C17 
CONECT     HC18    1 C18 
CONECT     HC20    1 C20 
CONECT     HC21    1 C21 
CONECT     HC23    1 C23 
CONECT     HC24    1 C24 
CONECT     HC25    1 C25 
CONECT     HC26    1 C26 
CONECT     HC27    1 C27 
END
HET    BSI             47
HETNAM     BSI 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-
HETNAM   2 BSI ISOQUINOLINE-3-CARBOXYLIC ACID
FORMUL      BSI    C22 H19 N1 O4 S1

RESIDUE   BSM     45
CONECT      C22    4 O21 1H22 2H22 3H22 
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 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
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     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H19    1 C19 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT      H16    1 C16 
CONECT      H10    1 N10 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    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-
HETNAM   2 BSM METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
FORMUL      BSM    C19 H18 N3 O4 CL1

RESIDUE   BSO     33
CONECT      C11    3 O11  O12  C10 
CONECT      O11    2 C11  H11 
CONECT      O12    1 C11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9C 2H9C 
CONECT      C8     4 C9   C7  1H8C 2H8C 
CONECT      C7     4 C8   C2  1H7C 2H7C 
CONECT      C2     4 C7   S1   C4   H2  
CONECT      S1     3 C2   C6   O10 
CONECT      C6     4 S1   C5  1H6C 2H6C 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 N1  
CONECT      HA     1 N2  
END
HET    BSO             33
HETSYN     BSO 5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-
HETSYN   2 BSO D]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'  C1* 
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      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*  OSA  OSB  OSC 
CONECT      OSA    1 S1* 
CONECT      OSB    1 S1* 
CONECT      OSC    1 S1* 
CONECT      H2'    1 C2' 
CONECT      H4'    1 O4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      H2*    1 C2* 
CONECT      H4*    1 O4* 
CONECT      H5*    1 C5* 
CONECT      H6*    1 C6* 
END
HET    BSP             44
HETSYN     BSP BROMOSULFALEIN
HETNAM     BSP 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-
HETNAM   2 BSP ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC
HETNAM   3 BSP ACID]ANION
FORMUL      BSP    C20 H8 O10 BR4 S2 2-

RESIDUE   BST     59
CONECT      O4     2 HO4  C6' 
CONECT      N1     3 C1'  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     4 N3   C5   O6   N4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C1'    4 N1   O5'  H1'  C2' 
CONECT      C2'    3 C1'  H2'  C3' 
CONECT      C3'    3 C2'  H3'  C4' 
CONECT      C4'    4 C3'  C5'  H4'  N6  
CONECT      C5'    4 C4'  C6'  H5'  O5' 
CONECT      O5'    2 C1'  C5' 
CONECT      O3     1 C6' 
CONECT      C6'    3 O4   C5'  O3  
CONECT      N6     3 C4'  HN6  C7  
CONECT      C7     3 N6   O7   C8  
CONECT      O7     1 C7  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8   H9   N9   C10 
CONECT      N9     3 C9  1HN9 2HN9 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  N12 
CONECT      N12    3 C11  C14  C13 
CONECT      C13    4 N12 1H13 2H13 3H13 
CONECT      C14    3 N12  N14  N15 
CONECT      N14    2 C14  H14 
CONECT      N15    3 C14 1H15 2H15 
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      O6     2 C4   HO6 
CONECT      HO4    1 O4  
CONECT      H5'    1 C5' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      HN6    1 N6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H14    1 N14 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO6    1 O6  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN3    1 N3  
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-
HETNAM   2 BST YL)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]
HETNAM   3 BST -3,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
FORMUL      BST    C17 H28 N8 O6

RESIDUE   BSU     28
CONECT      N7     3 C8   H22  C5  
CONECT      C8     3 N7   N9   O11 
CONECT      N9     3 C8   H23  C10 
CONECT      O11    1 C8  
CONECT      C5     3 N7   C4   C6  
CONECT      C4     3 C5   C3  1H4  
CONECT      C3     3 C4   C2  1H3  
CONECT      C2     3 C3   C1  1H2  
CONECT      C1     3 C2   C6  1H1  
CONECT      C6     3 C5   C1  1H6  
CONECT      C10    3 N9   C16  C12 
CONECT      C16    3 C10  C15 1H16 
CONECT      C15    3 C16  C14 1H15 
CONECT      C14    3 C15  C13 1H14 
CONECT      C13    3 C14  C12 1H13 
CONECT      C12    3 C10  C13 1H12 
CONECT      H22    1 N7  
CONECT      H23    1 N9  
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H1     1 C1  
CONECT     1H6     1 C6  
END
HET    BSU             28
HETSYN     BSU DIPHENYLCARBAMIDE
HETNAM     BSU 1,3-DIPHENYLUREA
FORMUL      BSU    C13 H12 N2 O1

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 1H24 2H24 
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 1H25 2H25 
CONECT      C17    4 C23  C27 1H17 2H17 
CONECT      C23    4 C17  C26 1H23 2H23 
CONECT      C26    4 C23  N2  1H26 2H26 
CONECT      N2     3 C26  C27  C33 
CONECT      C27    4 C17  N2  1H27 2H27 
CONECT      C22    4 N3   C30 1H22 2H22 
CONECT      N3     3 C22  C28  C34 
CONECT      C28    4 N3   C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C22  C29 1H30 2H30 
CONECT      C33    4 C25  N2  1H33 2H33 
CONECT      C34    4 C24  N3  1H34 2H34 
CONECT      O1     1 C7  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H20    1 C20 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H15    1 C15 
CONECT      H11    1 C11 
CONECT      H21    1 C21 
CONECT      H1     1 C1  
CONECT      H18    1 C18 
END
HET    BT1             74
HETNAM     BT1 {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]
HETNAM   2 BT1 THIOPHEN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-
HETNAM   3 BT1 METHANONE
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 1H24 2H24 
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 1H25 2H25 
CONECT      C17    4 C23  C27 1H17 2H17 
CONECT      C23    4 C17  C26 1H23 2H23 
CONECT      C26    4 C23  N2  1H26 2H26 
CONECT      N2     3 C26  C27  C33 
CONECT      C27    4 C17  N2  1H27 2H27 
CONECT      C22    4 N3   C30 1H22 2H22 
CONECT      N3     3 C22  C28  C34 
CONECT      C28    4 N3   C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C22  C29 1H30 2H30 
CONECT      C33    4 C25  N2  1H33 2H33 
CONECT      C34    4 C24  N3  1H34 2H34 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H20    1 C20 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H71    1 C7  
CONECT      H72    1 C7  
CONECT      H15    1 C15 
CONECT      H11    1 C11 
CONECT      H32    1 C32 
CONECT      H21    1 C21 
CONECT      H1     1 C1  
CONECT      H18    1 C18 
END
HET    BT2             76
HETNAM     BT2 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-
HETNAM   2 BT2 PYRROLIDIN-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 1H24 2H24 
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 1H25 2H25 
CONECT      C17    4 C23  C27 1H17 2H17 
CONECT      C23    4 C17  C26 1H23 2H23 
CONECT      C26    4 C23  N2  1H26 2H26 
CONECT      N2     3 C26  C27  C33 
CONECT      C27    4 C17  N2  1H27 2H27 
CONECT      C22    4 N3   C30 1H22 2H22 
CONECT      N3     3 C22  C28  C34 
CONECT      C28    4 N3   C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C22  C29 1H30 2H30 
CONECT      C33    4 C25  N2  1H33 2H33 
CONECT      C34    4 C24  N3  1H34 2H34 
CONECT      O1     2 C1   HO1 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H20    1 C20 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H71    1 C7  
CONECT      H72    1 C7  
CONECT      H15    1 C15 
CONECT      H11    1 C11 
CONECT      H32    1 C32 
CONECT      H21    1 C21 
CONECT      HO1    1 O1  
END
HET    BT3             76
HETNAM     BT3 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-
HETNAM   2 BT3 PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL
FORMUL      BT3    C32 H37 N3 O3 S1

RESIDUE   BT5     66
CONECT     C11B    3O11B O12B C10B 
CONECT     O11B    2C11B  P   
CONECT     O12B    1C11B 
CONECT     C10B    4C11B            C9B 
CONECT      C9B    4C10B 1H9B 2H9B  C8B 
CONECT      C8B    4 C9B 1H8B 2H8B  C7B 
CONECT      C7B    4 C8B 1H7B 2H7B  C2B 
CONECT      C2B    4 C7B  H2B  S1B  C4B 
CONECT      S1B    2 C2B  C6B 
CONECT      C6B    4 S1B 1H6B 2H6B  C5B 
CONECT      C5B    4 C6B  H5B  N1B  C4B 
CONECT      N1B    3 C5B  H1B  C3B 
CONECT      C3B    3 N1B  O3B  N2B 
CONECT      O3B    1 C3B 
CONECT      N2B    3 C3B  H4   C4B 
CONECT      C4B    4 C2B  C5B  N2B  H4B 
CONECT      P      4O11B  O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  O2*  H1   C1* 
CONECT      O2*    2 C2*  H2* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   C4  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   H3   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H3     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2P    1 O2P 
CONECT             1C10B 
CONECT             1C10B 
CONECT     1H9B    1 C9B 
CONECT     2H9B    1 C9B 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT      H2B    1 C2B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H5B    1 C5B 
CONECT      H1B    1 N1B 
CONECT      H4     1 N2B 
CONECT      H4B    1 C4B 
END
HET    BT5             66
HETNAM     BT5 BIOTINYL-5-AMP
FORMUL      BT5    C20 H28 N7 O9 P1 S1

RESIDUE   BTA     19
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    HA   CB   C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD  3HD  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
xxCONECT      HXT    1 OXT 
END
HET    BTA             19
HETNAM     BTA 4-DEMETHYL-LEUCINE
FORMUL      BTA    C5 H11 N1 O2

RESIDUE   BTB     33
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   C4   N   
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C2   O4  1H4  2H4  
CONECT      O4     2 C4   HO4 
CONECT      N      3 C2   C5   C7  
CONECT      C5     4 N    C6  1H5  2H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 N    C8  1H7  2H7  
CONECT      C8     4 C7   O8  1H8  2H8  
CONECT      O8     2 C8   HO8 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     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-
HETNAM   2 BTB PROPANE-1,3-DIOL
FORMUL      BTB    C8 H19 N1 O5

RESIDUE   BTC     14
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    HA   CB   C   
CONECT      CB     4 CA  1HB  2HB   SG  
CONECT      SG     2 CB   HSG 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT      HSG    1 SG  
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* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT     *HO5    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
END
HET    BTD             35
HETNAM     BTD 5-BROMOTHIENYLDEOXYURIDINE
FORMUL      BTD    C13 H13 N2 O5 BR1 S1

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  C31  O39 
CONECT      O39    1 C34 
CONECT      C31    4 C34 1H31 2H31 3H31 
CONECT      C35    4 C33  C15 1H35 2H35 
CONECT      C15    3 C35  O37  O36 
CONECT      O37    1 C15 
CONECT      O36    2 C15  H36 
CONECT      C24    4 C25  C23  C26  H24 
CONECT      C26    3 C24  C27  S41 
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 1H23 2H23 
CONECT      C22    4 C23  C9  1H22 2H22 
CONECT      C9     4 C22  C10 1H9  2H9  
CONECT      C10    4 C9   N3  1H10 2H10 
CONECT      N3     3 C10  C17  HN3 
CONECT      C17    3 N3   O38  C30 
CONECT      O38    1 C17 
CONECT      C30    3 C17  C13  C32 
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   C16  N1  
CONECT      N1     2 C20  C21 
CONECT      C16    3 C20  N5   H16 
CONECT      N5     2 C16  C29 
CONECT      C29    3 N5   C7   C21 
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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
xxCONECT      H36    1 O36 
CONECT      HN4    1 N4  
CONECT      H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN3    1 N3  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H19    1 C19 
CONECT      H32    1 C32 
CONECT      HN2    1 N2  
CONECT      H16    1 C16 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H18    1 C18 
CONECT      H6     1 C6  
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H14    1 C14 
END
HET    BTH             72
HETNAM     BTH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-
HETNAM   2 BTH THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID
FORMUL      BTH    C30 H31 N5 O5 S1

RESIDUE   BTI     31
CONECT      C11    3 C10  O11  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   C4   H2   S1  
CONECT      S1     2 C2   C6  
CONECT      C6     4 S1   H62  H63  C5  
CONECT      C5     4 C6   N3   C4   H5  
CONECT      N3     3 C5   HN3  C3  
CONECT      C3     3 N3   O3   N2  
CONECT      O3     1 C3  
CONECT      N2     3 C3   HN2  C4  
CONECT      C4     4 C2   C5   N2   H4  
CONECT      HN3    1 N3  
CONECT      HN2    1 N2  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H62    1 C6  
CONECT      H63    1 C6  
CONECT      H5     1 C5  
CONECT      H72    1 C7  
CONECT      H73    1 C7  
CONECT      H82    1 C8  
CONECT      H83    1 C8  
CONECT      H92    1 C9  
CONECT      H93    1 C9  
CONECT     H102    1 C10 
CONECT     H103    1 C10 
CONECT      H11    1 C11 
END
HET    BTI             31
HETNAM     BTI 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)
HETNAM   2 BTI PENTANAL
FORMUL      BTI    C10 H16 N2 O2 S1

RESIDUE   BTL     19
CONECT      O1     1 C   
CONECT      C      3 O1   CA   H   
CONECT      CA     4 C    N   1HA  2HA  
CONECT      N      4 CA   C3   C2   C1  
CONECT      C3     4 N   1H3  2H3  3H3  
CONECT      C2     4 N   1H2  2H2  3H2  
CONECT      C1     4 N   1H1  2H1  3H1  
CONECT      H      1 C   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    BTL             19
HETSYN     BTL [FORMYLMETHYL]TRIMETHYL-AMMONIUM, N,N,N-TRIMETHYL
HETSYN   2 BTL AMMONIUM ACETALDEHYDE
HETNAM     BTL BETAINE ALDEHYDE
FORMUL      BTL    C5 H12 N1 O1 1+

RESIDUE   BTN     32
CONECT      C11    3 C10  O11  O12 
CONECT      O11    1 C11 
CONECT      O12    2 C11  HO2 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C2  1H7  2H7  
CONECT      C2     4 C7   C4   S1   H2  
CONECT      S1     2 C2   C6  
CONECT      C6     4 S1   C5  1H6  2H6  
CONECT      C5     4 C6   C4   N1   H5  
CONECT      N1     3 C5   C3   HN1 
CONECT      C3     3 N1   N2   O3  
CONECT      O3     1 C3  
CONECT      N2     3 C3   C4   HN2 
CONECT      C4     4 C2   C5   N2   H4  
xxCONECT      HO2    1 O12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     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 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   N   
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C7   C6  
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 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
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 
xxCONECT      H14    1 O14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     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' 1H3  2H3  
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*  1H*  2H*  
CONECT      S*     2 C*   HS* 
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1H*     1 C*  
CONECT     2H*     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  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C2  1H7  2H7  
CONECT      C2     4 C7   S1   C4   H2  
CONECT      S1     2 C2   C6  
CONECT      C6     4 S1   C5  1H6  2H6  
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     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]
HETSYN   2 BTQ IMIDAZOL-4-YL]PENTANOIC ACID
HETNAM     BTQ EPI-BIOTIN
FORMUL      BTQ    C10 H16 N2 O3 S1

RESIDUE   BTR     27
CONECT      N      3 CA  1HN  2HN  
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  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     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 N2 O2 BR1

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   S2   S1  
CONECT      S1     2 C2   C7A 
CONECT      C7A    3 S1   C7   C3A 
CONECT      C3A    3 C4   N3   C7A 
CONECT      C7     3 C6   C7A  H7  
CONECT      S2     2 C2   C1  
CONECT      C1     4 S2   C8  1H1  2H1  
CONECT      C8     4 C1   C9  1H8  2H8  
CONECT      C9     4 C8   S3  1H9  2H9  
CONECT      S3     4 C9   O2   O3   O4  
CONECT      O2     1 S3  
CONECT      O3     1 S3  
CONECT      O4     2 S3   HO4 
CONECT      HO4    1 O4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
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 O1   C6   C2  
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      HO1    1 O1  
CONECT      H6     1 C6  
CONECT      HO5    1 O5  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
END
HET    BTT             16
HETNAM     BTT BENZENE-1,2,4,5-TETROL
FORMUL      BTT    C6 H6 O4

RESIDUE   BTX     67
CONECT      P      4 O1P  O2P  O5* O11B 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H4  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     C11B    4O11B C10B 1H11 2H11 
CONECT     O11B    2 P   C11B 
CONECT     C10B    4C11B  C9B 1H10 2H10 
CONECT      C9B    4C10B  C8B 1H9B 2H9B 
CONECT      C8B    4 C9B  C7B 1H8B 2H8B 
CONECT      C7B    4 C8B  C2B 1H7B 2H7B 
CONECT      C2B    4 C7B  S1B  C4B  H2B 
CONECT      S1B    2 C2B  C6B 
CONECT      C6B    4 S1B  C5B 1H6B 2H6B 
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     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H4     1 C2  
CONECT     1H11    1C11B 
CONECT     2H11    1C11B 
CONECT     1H10    1C10B 
CONECT     2H10    1C10B 
CONECT     1H9B    1 C9B 
CONECT     2H9B    1 C9B 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT      H2B    1 C2B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    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-
HETNAM   3 BTX HEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL
HETNAM   4 BTX HYDROGEN PHOSPHATE
FORMUL      BTX    C20 H30 N7 O8 P1 S1

RESIDUE   BU1     16
CONECT      C1     4 C2   O5  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   O6  1H4  2H4  
CONECT      O5     2 C1   HO5 
CONECT      O6     2 C4   HO6 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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  1HC1 2HC1 
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   O3   C4   HC3 
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3  1HC4 2HC4 3HC4 
CONECT      HO1    1 O1  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    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  1H4  2H4  3H4  
CONECT      C2     4 C3   O5   C1   H2  
CONECT      O5     2 C2   HO5 
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    BU3             16
HETNAM     BU3 (R,R)-2,3-BUTANEDIOL
FORMUL      BU3    C4 H10 O2

RESIDUE   BUA     14
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   O1   O2  
CONECT      O1     1 C4  
CONECT      O2     2 C4   HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT      HO2    1 O2  
END
HET    BUA             14
HETNAM     BUA BUTANOIC ACID
FORMUL      BUA    C4 H8 O2

RESIDUE   BUB     18
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C6  1H2  2H2  
CONECT      C6     4 C2   C9  1H6  2H6  
CONECT      C9     4 C6   B12 1H9  2H9  
CONECT      B12    3 C9   O15  O16 
CONECT      O15    2 B12 HO15 
CONECT      O16    2 B12 HO16 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     HO15    1 O15 
CONECT     HO16    1 O16 
END
HET    BUB             18
HETNAM     BUB 1-BUTANE BORONIC ACID
FORMUL      BUB    C4 H11 O2 B1

RESIDUE   BUC     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   C1  
CONECT      C1     4 SD   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
xxCONECT      HXT    1 OXT 
END
HET    BUC             27
HETNAM     BUC S,S-BUTYLTHIOCYSTEINE
FORMUL      BUC    C7 H15 N1 O2 S2

RESIDUE   BUG     23
CONECT      N      3 CA  1H1  2H1  
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG1  CG2  CG3 
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CG3    4 CB  1HG3 2HG3 3HG3 
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      N2     3 C   1HN2 2HN2 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H1     1 N   
CONECT     2H1     1 N   
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     3HG3    1 CG3 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HA     1 CA  
END
HET    BUG             23
HETNAM     BUG TERT-LEUCYL AMINE
FORMUL      BUG    C6 H14 N2 O1

RESIDUE   BUI     73
CONECT      O9     1 C3  
CONECT      C3     3 O9   C2   O8  
CONECT      O8     1 C3  
CONECT      C2     4 C3   C5  1H2  2H2  
CONECT      C5     4 C2   N4   C10  H5  
CONECT      C10    4 C5   N6  1H10 2H10 
CONECT      N6     4 C10  C14  C13  C12 
CONECT      C14    4 N6  1H14 2H14 3H14 
CONECT      C13    4 N6  1H13 2H13 3H13 
CONECT      C12    4 N6  1H12 2H12 3H12 
CONECT      N4     3 C5   C1   HN4 
CONECT      C1     3 N4   N11  O7  
CONECT      O7     1 C1  
CONECT      N11    3 C1   C15  H11 
CONECT      C15    4 N11  C16 1H15 2H15 
CONECT      C16    4 C15  C24 1H16 2H16 
CONECT      C24    4 C16  C26 1H24 2H24 
CONECT      C26    4 C24  C27 1H26 2H26 
CONECT      C27    4 C26  C19 1H27 2H27 
CONECT      C19    4 C27  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C25 1H23 2H23 
CONECT      C25    4 C23  C18 1H25 2H25 
CONECT      C18    4 C25  C17 1H18 2H18 
CONECT      C17    4 C18  C28 1H17 2H17 
CONECT      C28    4 C17 1H28 2H28 3H28 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H11    1 N11 
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    BUI             73
HETSYN     BUI ST1326, (R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE
HETNAM     BUI (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-
HETNAM   2 BUI (TRIMETHYLAMMONIO)BUTANOATE
FORMUL      BUI    C22 H45 N3 O3

RESIDUE   BUK     85
CONECT      CX     4 CY   OX   CZ   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 1H06 2H06 
CONECT      C07    4 C06  C08 1H07 2H07 
CONECT      C08    4 C07  N09 1H08 2H08 
CONECT      N09    3 C08  C10  H09 
CONECT      C10    3 N09  N11  NP2 
CONECT      N11    3 C10 1H11 2H11 
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 C26  C18  H17 
CONECT      C18    4 N17  C21  C19  H18 
CONECT      C19    3 N02  C18  O20 
CONECT      O20    1 C19 
CONECT      C21    4 C18  C22  C23  H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      N24    3 C32  C25  H24 
CONECT      C25    4 N24  C28  C26  H25 
CONECT      C26    3 N17  C25  O27 
CONECT      O27    1 C26 
CONECT      C28    4 C25  C29 1H28 2H28 
CONECT      C29    3 C28  N31  O30 
CONECT      O30    1 C29 
CONECT      N31    3 C29 1H31 2H31 
CONECT      C32    3 N24  N34  O33 
CONECT      O33    1 C32 
CONECT      N34    3 C32  C35  H34 
CONECT      C35    4 N34  H35  C43  C36 
CONECT      C36    3 C35  C41  C37 
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 1H43 2H43 3H43 
CONECT      H35    1 C35 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      H34    1 N34 
CONECT      H24    1 N24 
CONECT      H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H31    1 N31 
CONECT     2H31    1 N31 
CONECT      H17    1 N17 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H02    1 N02 
CONECT      HY     1 CY  
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT      H09    1 N09 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT      HP2    1 NP2 
CONECT      HX     1 CX  
CONECT      HOX    1 OX  
CONECT      HZ     1 CZ  
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H41    1 C41 
CONECT      H40    1 C40 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
END
HET    BUK             85
HETSYN     BUK N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-
HETSYN   2 BUK KETOTHIAZOLE
HETNAM     BUK N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)
HETNAM   2 BUK ASPARAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,
HETNAM   3 BUK 3-DIHYDRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}
HETNAM   4 BUK VALINAMIDE
FORMUL      BUK    C27 H42 N9 O5 BR1 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 1H9  2H9  
CONECT      C10    4 C9   C11  O20  H10 
CONECT      C11    4 N7   C10  C21  H11 
CONECT      C12    4 C6   O13 1H12 2H12 
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 1H19 2H19 3H19 
CONECT      O20    2 C2   C10 
CONECT      C21    4 C11  O22 1H21 2H21 
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 1H26 2H26 
CONECT      C27    4 C26  S28 1H27 2H27 
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 O13 
CONECT      H15    1 O15 
CONECT      H16    1 N16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 O22 
CONECT      H25    1 N25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    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  1HG2 2HG2 3HG2 
CONECT      CG3    4 CB  1HG3 2HG3 3HG3 
CONECT      CB     4 CG2  CG3  CA   CG1 
CONECT      CA     4 CB   C    N    HA  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      N      3 CA  1HN  2HN  
CONECT      N2     3 C    CN2  H2  
CONECT      CN2    4 N2  1HN2 2HN2 3HN2 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     3HG3    1 CG3 
CONECT      HA     1 CA  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H2     1 N2  
CONECT     1HN2    1 CN2 
CONECT     2HN2    1 CN2 
CONECT     3HN2    1 CN2 
END
HET    BUM             26
HETNAM     BUM 2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE
FORMUL      BUM    C7 H16 N2 O1

RESIDUE   BUQ     14
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   O2   C3  
CONECT      O2     1 C2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   O5  1H4  2H4  
CONECT      O5     2 C4  1HO5 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HO5    1 O5  
END
HET    BUQ             14
HETNAM     BUQ 4-HYDROXY-2-BUTANONE
FORMUL      BUQ    C4 H8 O2

RESIDUE   BUT     13
CONECT      C1     3 C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    BUT             13
HETNAM     BUT BUTYL GROUP
FORMUL      BUT    C4 H9

RESIDUE   BV1    152
CONECT      N9     3 C32  HN9  C38 
CONECT      C38    3 N9   O12  C39 
CONECT      O12    1 C38 
CONECT      C39    3 C38  C44  C40 
CONECT      C44    3 C39  H44  C43 
CONECT      C40    3 C39  C41  H40 
CONECT      C41    3 C40  C42  N10 
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  H45  O16  C49 
CONECT      O16    2 C45  C46 
CONECT      C46    4 O16  H46  C50  C47 
CONECT      C50    4 C46 1H50 2H50  O20 
CONECT      O20    2 C50  H20 
CONECT      C47    4 C46  H47  O17  C48 
CONECT      O17    2 C47  H17 
CONECT      C48    4 C47  H48  O18  C49 
CONECT      O18    2 C48  H18 
CONECT      C49    4 C45  C48  H49  O19 
CONECT      O19    2 C49  H19 
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1  1H1  2H1   C2  
CONECT      C2     4 C1   H2   O2   C37 
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   H3   O3   C35 
CONECT      O3     2 C3   C4  
CONECT      C4     3 O3   C5   C9  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C7   C10 
CONECT      C7     3 C6   H7   C8  
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  HN2  C11 
CONECT      C11    4 N2  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  N3  
CONECT      N3     3 C13  C14  C17 
CONECT      C14    4 N3  1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  N4  
CONECT      N4     3 C15  C16  C18 
CONECT      C16    4 N4  1H16 2H16  C17 
CONECT      C17    4 N3   C16 1H17 2H17 
CONECT      C18    4 N4  1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  N5  
CONECT      N5     3 C20  HN5  C21 
CONECT      C21    3 N5   C22  C34 
CONECT      C22    3 C21  N6   C33 
CONECT      N6     3 C22  HN6  C23 
CONECT      C23    4 N6  1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  N7  
CONECT      N7     3 C25  C26  C29 
CONECT      C26    4 N7  1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  N8  
CONECT      N8     3 C27  C28  C30 
CONECT      C28    4 N8  1H28 2H28  C29 
CONECT      C29    4 N7   C28 1H29 2H29 
CONECT      C30    4 N8  1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 N9   C31 1H32 2H32 
CONECT      C33    3 C22  O7   C34 
CONECT      O7     1 C33 
CONECT      C34    3 C21  C33  O8  
CONECT      O8     1 C34 
CONECT      C35    4 C3   H35  O9   C36 
CONECT      O9     2 C35  HO9 
CONECT      C36    4 C35  H36  O10  C37 
CONECT      O10    2 C36  H10 
CONECT      C37    4 C2   C36  H37  O11 
CONECT      O11    2 C37  H11 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      HN5    1 N5  
CONECT      HN6    1 N6  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      HN9    1 N9  
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT     1H50    1 C50 
CONECT     2H50    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      H42    1 C42 
CONECT      H40    1 C40 
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)-
HETNAM   2 BV1 BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-
HETNAM   3 BV1 (3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]-
HETNAM   4 BV1 BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)-
HETNAM   5 BV1 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  C46  H47  O19 
CONECT      O19    2 C47  H19 
CONECT      C46    4 C47  C50  H46  O18 
CONECT      O18    2 C46  H18 
CONECT      C50    4 C46  O21  H50  C51 
CONECT      C51    4 C50 1H51 2H51  O22 
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  H43  C42 
CONECT      C42    3 C43  C41  N11 
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  N10  O14 
CONECT      O14    1 C39 
CONECT      N10    3 C39  C35  H10 
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1  1H1  2H1   C2  
CONECT      C2     4 C1   H2   O2   C38 
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   H3   O3   C36 
CONECT      O3     2 C3   C4  
CONECT      C4     3 O3   C5   C9  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C7   C10 
CONECT      C7     3 C6   H7   C8  
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  HN2  C11 
CONECT      C11    4 N2  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  N3  
CONECT      N3     3 C13  C14  C17 
CONECT      C14    4 N3  1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  N4  
CONECT      N4     3 C15  C16  C18 
CONECT      C16    4 N4  1H16 2H16  C17 
CONECT      C17    4 N3   C16 1H17 2H17 
CONECT      C18    4 N4  1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  N5  
CONECT      N5     3 C20  HN5  C21 
CONECT      C21    3 N5   O7   O8  
CONECT      O7     1 C21 
CONECT      O8     2 C21  C22 
CONECT      C22    4 O8  1H22 2H22  C23 
CONECT      C23    4 C22  H23  N6   C24 
CONECT      N6     3 C23 1HN6 2HN6 
CONECT      C24    4 C23 1H24 2H24  O9  
CONECT      O9     2 C24  C25 
CONECT      C25    3 O9   O10  N7  
CONECT      O10    1 C25 
CONECT      N7     3 C25  HN7  C26 
CONECT      C26    4 N7  1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  N8  
CONECT      N8     3 C28  C29  C32 
CONECT      C29    4 N8  1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  N9  
CONECT      N9     3 C30  C31  C33 
CONECT      C31    4 N9  1H31 2H31  C32 
CONECT      C32    4 N8   C31 1H32 2H32 
CONECT      C33    4 N9  1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 N10  C34 1H35 2H35 
CONECT      C36    4 C3   H36  O11  C37 
CONECT      O11    2 C36  H11 
CONECT      C37    4 C36  H37  O12  C38 
CONECT      O12    2 C37  H12 
CONECT      C38    4 C2   C37  H38  O13 
CONECT      O13    2 C38  H13 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      HN5    1 N5  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HN7    1 N7  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H10    1 N10 
CONECT      H45    1 C45 
CONECT      H49    1 C49 
CONECT      H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H22    1 O22 
CONECT      H46    1 C46 
CONECT      H18    1 O18 
CONECT      H47    1 C47 
CONECT      H19    1 O19 
CONECT      H48    1 C48 
CONECT      H20    1 O20 
CONECT      H43    1 C43 
CONECT      H41    1 C41 
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)-
HETNAM   2 BV2 BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-
HETNAM   3 BV2 CARBONYLOXY)-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  C58  H59  O23 
CONECT      O23    2 C59  H23 
CONECT      C58    4 C59  C62  H58  O22 
CONECT      O22    2 C58  H22 
CONECT      C62    4 C58  O25  H62  C63 
CONECT      C63    4 C62 1H63 2H63  O26 
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  C55  C57 
CONECT      C57    3 C56  C52  H57 
CONECT      C55    3 C56  C54  H55 
CONECT      C54    3 C55  C53  N15 
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  N14  O18 
CONECT      O18    1 C51 
CONECT      N14    3 C51  C43  H14 
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1  1H1  2H1   C2  
CONECT      C2     4 C1   H2   O2   C50 
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   H3   O3   C48 
CONECT      O3     2 C3   C4  
CONECT      C4     3 O3   C5   C9  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C7   C10 
CONECT      C7     3 C6   H7   C8  
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  HN2  C11 
CONECT      C11    4 N2  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  N3  
CONECT      N3     3 C13  C14  C17 
CONECT      C14    4 N3  1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  N4  
CONECT      N4     3 C15  C16  C18 
CONECT      C16    4 N4  1H16 2H16  C17 
CONECT      C17    4 N3   C16 1H17 2H17 
CONECT      C18    4 N4  1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  N5  
CONECT      N5     3 C20  HN5  C21 
CONECT      C21    3 N5   C22  C47 
CONECT      C22    3 C21  N6   C46 
CONECT      N6     3 C22  HN6  C23 
CONECT      C23    4 N6  1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  N7  
CONECT      N7     3 C24  HN7  C25 
CONECT      C25    3 N7   O7   O8  
CONECT      O7     1 C25 
CONECT      O8     2 C25  C26 
CONECT      C26    4 O8  1H26 2H26  C27 
CONECT      C27    4 C26  H27  N8   C28 
CONECT      N8     3 C27 1HN8 2HN8 
CONECT      C28    4 C27 1H28 2H28  O9  
CONECT      O9     2 C28  C29 
CONECT      C29    3 O9   O10  N9  
CONECT      O10    1 C29 
CONECT      N9     3 C29  HN9  C30 
CONECT      C30    4 N9  1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  N10 
CONECT      N10    3 C31  H10  C32 
CONECT      C32    3 N10  C33  C45 
CONECT      C33    3 C32  N11  C44 
CONECT      N11    3 C33  H11  C34 
CONECT      C34    4 N11 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  N12 
CONECT      N12    3 C36  C37  C40 
CONECT      C37    4 N12 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  N13 
CONECT      N13    3 C38  C39  C41 
CONECT      C39    4 N13 1H39 2H39  C40 
CONECT      C40    4 N12  C39 1H40 2H40 
CONECT      C41    4 N13 1H41 2H41  C42 
CONECT      C42    4 C41 1H42 2H42  C43 
CONECT      C43    4 N14  C42 1H43 2H43 
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   H48  O15  C49 
CONECT      O15    2 C48  H15 
CONECT      C49    4 C48  H49  O16  C50 
CONECT      O16    2 C49  H16 
CONECT      C50    4 C2   C49  H50  O17 
CONECT      O17    2 C50  H17 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      HN5    1 N5  
CONECT      HN6    1 N6  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HN7    1 N7  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      HN9    1 N9  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H10    1 N10 
CONECT      H11    1 N11 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT      H14    1 N14 
CONECT      H53    1 C53 
CONECT      H55    1 C55 
CONECT      H61    1 C61 
CONECT      H62    1 C62 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT      H26    1 O26 
CONECT      H58    1 C58 
CONECT      H22    1 O22 
CONECT      H59    1 C59 
CONECT      H23    1 O23 
CONECT      H60    1 C60 
CONECT      H24    1 O24 
CONECT      H57    1 C57 
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)-
HETNAM   2 BV3 BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-
HETNAM   3 BV3 DIOXO-CYCLOBUTENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-
HETNAM   4 BV3 AMINO-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  C71  H72  O30 
CONECT      O30    2 C72  H30 
CONECT      C71    4 C72  C70  H71  O29 
CONECT      O29    2 C71  H29 
CONECT      C70    4 C71  O28  H70  C75 
CONECT      C75    4 C70 1H75 2H75  O32 
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  H67  C68 
CONECT      C68    3 C67  C69  N14 
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  N13  O24 
CONECT      O24    1 C13 
CONECT      N13    3 C13  C60  H13 
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1  1H1  2H1   C2  
CONECT      C2     4 C1   H2   O2   C79 
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   H3   O3   C77 
CONECT      O3     2 C3   C4  
CONECT      C4     3 O3   C5   C9  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C7   C10 
CONECT      C7     3 C6   H7   C8  
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  HN2  C11 
CONECT      C11    4 N2  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C14 
CONECT      C14    4 C12 1H14 2H14  N3  
CONECT      N3     3 C14  C15  C18 
CONECT      C15    4 N3  1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  N4  
CONECT      N4     3 C16  C17  C19 
CONECT      C17    4 N4  1H17 2H17  C18 
CONECT      C18    4 N3   C17 1H18 2H18 
CONECT      C19    4 N4  1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  N5  
CONECT      N5     3 C21  HN5  C22 
CONECT      C22    3 N5   C23  C76 
CONECT      C23    3 C22  N6   C63 
CONECT      N6     3 C23  HN6  C24 
CONECT      C24    4 N6  1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  O7  
CONECT      O7     2 C26  C27 
CONECT      C27    4 O7  1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  O8  
CONECT      O8     2 C28  C29 
CONECT      C29    4 O8  1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  O9  
CONECT      O9     2 C30  C31 
CONECT      C31    4 O9  1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  N7  
CONECT      N7     3 C33  HN7  C34 
CONECT      C34    3 N7   O10  O11 
CONECT      O10    1 C34 
CONECT      O11    2 C34  C35 
CONECT      C35    4 O11 1H35 2H35  C36 
CONECT      C36    4 C35  H36  N8   C37 
CONECT      N8     3 C36 1HN8 2HN8 
CONECT      C37    4 C36 1H37 2H37  O12 
CONECT      O12    2 C37  C38 
CONECT      C38    3 O12  O13  N9  
CONECT      O13    1 C38 
CONECT      N9     3 C38  HN9  C39 
CONECT      C39    4 N9  1H39 2H39  C40 
CONECT      C40    4 C39 1H40 2H40  C41 
CONECT      C41    4 C40 1H41 2H41  O14 
CONECT      O14    2 C41  C42 
CONECT      C42    4 O14 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43  O15 
CONECT      O15    2 C43  C44 
CONECT      C44    4 O15 1H44 2H44  C45 
CONECT      C45    4 C44 1H45 2H45  O16 
CONECT      O16    2 C45  C46 
CONECT      C46    4 O16 1H46 2H46  C47 
CONECT      C47    4 C46 1H47 2H47  C48 
CONECT      C48    4 C47 1H48 2H48  N10 
CONECT      N10    3 C48  H10  C49 
CONECT      C49    3 N10  C50  C62 
CONECT      C50    3 C49  N11  C61 
CONECT      N11    3 C50  H11  C51 
CONECT      C51    4 N11 1H51 2H51  C52 
CONECT      C52    4 C51 1H52 2H52  C53 
CONECT      C53    4 C52 1H53 2H53  N12 
CONECT      N12    3 C53  C54  C57 
CONECT      C54    4 N12 1H54 2H54  C55 
CONECT      C55    4 C54 1H55 2H55  N15 
CONECT      N15    3 C55  C56  C58 
CONECT      C56    4 N15 1H56 2H56  C57 
CONECT      C57    4 N12  C56 1H57 2H57 
CONECT      C58    4 N15 1H58 2H58  C59 
CONECT      C59    4 C58 1H59 2H59  C60 
CONECT      C60    4 N13  C59 1H60 2H60 
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   H77  O21  C78 
CONECT      O21    2 C77  H21 
CONECT      C78    4 C77  H78  O22  C79 
CONECT      O22    2 C78  H22 
CONECT      C79    4 C2   C78  H79  O23 
CONECT      O23    2 C79  H23 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      HN5    1 N5  
CONECT      HN6    1 N6  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      HN7    1 N7  
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H36    1 C36 
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      HN9    1 N9  
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT      H10    1 N10 
CONECT      H11    1 N11 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT      H13    1 N13 
CONECT      H65    1 C65 
CONECT      H74    1 C74 
CONECT      H70    1 C70 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT      H32    1 O32 
CONECT      H71    1 C71 
CONECT      H29    1 O29 
CONECT      H72    1 C72 
CONECT      H30    1 O30 
CONECT      H73    1 C73 
CONECT      H31    1 O31 
CONECT      H67    1 C67 
CONECT      H69    1 C69 
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-
HETNAM   2 BV4 (GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-
HETNAM   3 BV4 1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-
HETNAM   4 BV4 PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-
HETNAM   5 BV4 AMINO-PROPANE
FORMUL      BV4    C79 H123 N15 O32

RESIDUE   BVA     23
CONECT      C14    3 O10  N13  C15 
CONECT      C17    3 C15  C18  H17 
CONECT      C19    3 C18  C20  H19 
CONECT      C21    3 C15  C20  H21 
CONECT      C20    3 C19  C21  H20 
CONECT      C18    3 C17  C19  H18 
CONECT      O8     2 V16  N13 
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      V16    5 O8   O9   O10  O11  O12 
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   BVC     14
CONECT      C1     3 C5   S2   H1  
CONECT      S2     2 C1   C3  
CONECT      C3     3 S2   C4   H3  
CONECT      C4     3 C3   C6   C5  
CONECT      C5     3 C1   C4   H5  
CONECT      C6     4 C4   N7  1H6  2H6  
CONECT      N7     3 C6  1HN7 2HN7 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
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* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT     *HO5    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
END
HET    BVD             32
HETNAM     BVD 5-BROMOVINYLDEOXYURIDINE
FORMUL      BVD    C11 H13 N2 O5 BR1

RESIDUE   BVF     16
CONECT      C1     3 C2   N6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C8   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N6   N7  
CONECT      N6     2 C1   C5  
CONECT      N7     3 C5  1HN7 2HN7 
CONECT      C8     4 C3  1H8  2H8  3H8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT      H4     1 C4  
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  1H6  2H6  
CONECT      C4     3 C6   N3   N5  
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     1H6     1 C6  
CONECT     2H6     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   BVP     37
CONECT      O3*    2 H3*  C3* 
CONECT      C3*    4 O3*  H1   C2*  C4* 
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C1*    4 C2*  H1*  O4*  N1  
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 C3*  O4*  H4*  C5* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
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   H6   C5  
CONECT      C5     3 C6   C5A  C4  
CONECT      C5A    3 C5   H5A  C5B 
CONECT      C5B    3 C5A  H5B BR   
CONECT     BR      1 C5B 
CONECT      C4     3 C5   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   HN3  C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      H3*    1 O3* 
CONECT      H1     1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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 N2 O8 BR1 P1

RESIDUE   BW2     53
CONECT      O22    2 H22  C22 
CONECT      C22    3 O22  O23  C21 
CONECT      O23    1 C22 
CONECT      C21    4 C22 1H21 2H21  C20 
CONECT      C20    4 C21 1H20 2H20  C18 
CONECT      C18    4 C20  H18  N    C19 
CONECT      N      3 C18  HN   C17 
CONECT      C17    3 N    O17  C11 
CONECT      O17    1 C17 
CONECT      C11    3 C17  C12  C16 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  C15  S10 
CONECT      C15    3 C14  H15  C16 
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  HN9  C6  
CONECT      C6     3 N9   C5   C7  
CONECT      C5     3 C6   H5   C4A 
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  1HN2 2HN2 
CONECT      N3     3 C2   HN3  C4  
CONECT      C4     3 C4A  N3   O4  
CONECT      O4     1 C4  
CONECT      C8     3 C8A  H8   C7  
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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    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     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
xxCONECT      H20    1 O20 
END
HET    BW2             53
HETSYN     BW2 BW2315U89UC
HETNAM     BW2 N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)
HETNAM   2 BW2 AMINO]SULFONYL}BENZOYL)GLUTAMIC ACID
FORMUL      BW2    C20 H19 N5 O8 S1

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  1H7  2H7  
CONECT      C8     4 C7   N8   C9   H8  
CONECT      N8     3 C8  1H8  2H8  
CONECT      C9     3 C8   O91  O92 
CONECT      O91    1 C9  
CONECT      O92    2 C9  OH92 
CONECT      H3     1 N3  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H8     1 N8  
CONECT     2H8     1 N8  
CONECT     OH92    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-
HETNAM   2 BWD 1-YL)-PROPIONIC ACID
FORMUL      BWD    C7 H8 N3 O4 BR1

RESIDUE   BWP     53
CONECT      C22    4 O21  C23 2H22 1H22 
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 1H24 2H24 
CONECT      N25    3 C24  C26  C27 
CONECT      C26    4 N25 1H26 2H26 3H26 
CONECT      C27    4 N25 1H27 2H27 3H27 
CONECT      O28    2 C23  H28 
CONECT      H23    1 C23 
CONECT      H2     1 C2  
CONECT      H14    1 N14 
CONECT      H7     1 N7  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H28    1 O28 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
END
HET    BWP             53
HETNAM     BWP (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]
HETNAM   2 BWP PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      BWP    C21 H24 N5 O2 BR1

RESIDUE   BX3     64
CONECT      N1     2 C2   HN1 
CONECT      C2     3 N1   N3   C4  
CONECT      N3     3 C2  1HN3 2HN3 
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 1H14 2H14 
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 1H27 2H27 
CONECT      N28    3 C29  C31  C34 
CONECT      C29    4 N28  C30 1H29 2H29 
CONECT      C30    4 C26  C29 1H30 2H30 
CONECT      C31    3 N28  N32  C33 
CONECT      N32    2 C31  HN3 
CONECT      C33    4 C31 1H33 2H33 3H33 
CONECT      C34    4 C27  N28 1H34 2H34 
CONECT      HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
xxCONECT      HO4    1 O24 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      HN3    1 N32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
END
HET    BX3             64
HETSYN     BX3 BX5633
HETNAM     BX3 (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-
HETNAM   2 BX3 AMIDINO-2-NAPHTHYL)PROPIONIC ACID
FORMUL      BX3    C27 H30 N4 O3

RESIDUE   BYM     24
CONECT      C1     3 C5   N2   O7  
CONECT      C3     3 N2   O6   S4  
CONECT      C8     3 O10  C9   C11 
CONECT      C9     3 C8   C13  O12 
CONECT      C11    3 C8   C15  H11 
CONECT      C13    3 C9   C16  H13 
CONECT      C14    4 O12  F17  F19  O10 
CONECT      C15    3 C11  C18  C16 
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      HN2    1 N2  
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H11    1 C11 
END
HET    BYM             24
HETNAM     BYM (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-
HETNAM   2 BYM 1,3-THIAZOLIDINE-2,4-DIONE
FORMUL      BYM    C11 H5 N1 O4 F2 S1

RESIDUE   BYP     53
CONECT      C22    4 C23 1H22 2H22  O21 
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 C18  H17  C16 
CONECT      C16    3 C17  C15  H16 
CONECT      C13    3 C8   C12  H13 
CONECT      C15    3 C16  N14  C20 
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 1H24 2H24 
CONECT      N25    3 C24  C27  C26 
CONECT      C26    4 N25 1H26 2H26 3H26 
CONECT      C27    4 N25 1H27 2H27 3H27 
CONECT      O28    2 C23  H28 
CONECT      H2     1 C2  
CONECT      H14    1 N14 
CONECT      H7     1 N7  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H28    1 O28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    BYP             53
HETNAM     BYP (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]
HETNAM   2 BYP PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      BYP    C21 H24 N5 O2 BR1

RESIDUE   BYS     43
CONECT      C1     4 C2   C5   C12 1HC1 
CONECT      C2     3 C1   O3   O4  
CONECT      O3     1 C2  
CONECT      O4     2 C2  1HXT 
CONECT      C5     4 C1   C6  1HC5 2HC5 
CONECT      C6     3 C5   C7   C11 
CONECT      C7     3 C6   C8  1HC7 
CONECT      C8     3 C7   C9  1HC8 
CONECT      C9     3 C8   C10 1HC9 
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C6   C10 1H11 
CONECT      C12    4 C1   C13  C16 1H12 
CONECT      C13    3 C12  O14  O15 
CONECT      O14    1 C13 
CONECT      O15    2 C13 2HXT 
CONECT      C16    4 C12  C17 1H16 2H16 
CONECT      C17    3 C16  C18  C25 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  O20  C23 
CONECT      O20    2 C19  C21 
CONECT      C21    4 O20  O22 1H21 2H21 
CONECT      O22    2 C21  C23 
CONECT      C23    3 C19  O22  C24 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C17  C24 1H25 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H12    1 C12 
CONECT     1HXT    1 O4  
CONECT     1HC1    1 C1  
CONECT     2HXT    1 O15 
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC7    1 C7  
CONECT     1H11    1 C11 
CONECT     1H10    1 C10 
CONECT     1HC8    1 C8  
CONECT     1HC9    1 C9  
END
HET    BYS             43
HETNAM     BYS 2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID
FORMUL      BYS    C19 H18 O6

RESIDUE   BZ1     44
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C9     3 C10  C11  C8  
CONECT      C10    3 C9   S2   S3  
CONECT      C11    4 C9   C12  N1   H11 
CONECT      C12    4 C11  N3  1H12 2H12 
CONECT      S1     4 N2   O3   O4   C7  
CONECT      C4     4 C3   O1  1H4  2H4  
CONECT      C5     4 C6  1H5  2H5  3H5  
CONECT      C6     4 C5   N1  1H6  2H6  
CONECT      S2     2 C10  C7  
CONECT      N2     3 S1  1HN2 2HN2 
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  1H2  2H2  
CONECT      O1     2 C4   C1  
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    BZ1             44
HETNAM     BZ1 (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-
HETNAM   2 BZ1 THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      BZ1    C12 H21 N3 O5 S3

RESIDUE   BZA     37
CONECT      C4C    4 C9C  C4A 1H4C 2H4C 
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     1H4C    1 C4C 
CONECT     2H4C    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      H7A    1 C7A 
CONECT      H6A    1 C6A 
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   1HO1 
CONECT      O2     2 B   1HO2 
CONECT      C1     3 B    C2   S   
CONECT      C2     3 C1   C3  1HC2 
CONECT      C8     3 C3   C7   S   
CONECT      C3     3 C2   C8   C4  
CONECT      C7     3 C8   C6  1HC7 
CONECT      S      2 C1   C8  
CONECT      C4     3 C3   C5  1HC4 
CONECT      C6     3 C7   C5  1HC6 
CONECT      C5     3 C4   C6  1HC5 
CONECT     1HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     1HC2    1 C2  
CONECT     1HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     1HC7    1 C7  
END
HET    BZB             19
HETNAM     BZB BENZO[B]THIOPHENE-2-BORONIC ACID
FORMUL      BZB    C8 H7 O2 B1 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  1HN1 2HN1 
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  1H18 2H18 3H18 
CONECT      HN4    1 N4  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
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  1H6  2H6  
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 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C9   C13 1H14 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1H14    1 C14 
CONECT     1H13    1 C13 
CONECT     1H12    1 C12 
CONECT     1H11    1 C11 
CONECT     1H10    1 C10 
END
HET    BZD             41
HETNAM     BZD N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA
FORMUL      BZD    C14 H18 N2 O7

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  1HWC 2HWC 
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  1HIN 2HIN 
CONECT      NG     2 CH   CF  
CONECT      CF     3 NG   CM   NE  
CONECT      CM     3 CK   CF  NN   
CONECT     NN      2 CM   CO  
CONECT      CO     3NN    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* 1HP* 2HP* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      HZ1    1 CZ1 
CONECT      HT1    1 CT1 
CONECT      HI     1 CI  
CONECT      HT2    1 CT2 
CONECT      HZ2    1 CZ2 
CONECT     1HWC    1 CW  
CONECT     2HWC    1 CW  
CONECT     1HIN    1 NI  
CONECT     2HIN    1 NI  
CONECT      HO     1 CO  
CONECT      HT*    1 CT* 
CONECT     1HP*    1 CP* 
CONECT     2HP*    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-
HETNAM   2 BZG PENTOFURANOSYL)-9H-PURIN-2-AMINE
FORMUL      BZG    C17 H20 N5 O7 P1

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   BZM     28
CONECT      C8     4 O8   C9  2H8  1H8  
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     2H8     1 C8  
CONECT     1H8     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   BZO     17
CONECT      C1     2 O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C2  
CONECT      C2     4 O2   C3  1H2  2H2  
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     1H2     1 C2  
CONECT     2H2     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             17
HETNAM     BZO CARBOBENZOXY GROUP
FORMUL      BZO    C8 H7 O2

RESIDUE   BZP     19
CONECT      N1     3 C2   C6   C1  
CONECT      C1     3 N1   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN4    1 N4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    BZP             19
HETNAM     BZP N1-CARBOXYPIPERAZINE
FORMUL      BZP    C5 H10 N2 O2

RESIDUE   BZQ     24
CONECT      C1     3 H1   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   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 1H4C 2H4C 
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     1H4C    1 C4C 
CONECT     2H4C    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      H7A    1 C7A 
CONECT      H6A    1 C6A 
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  1H2  2H2  
CONECT      CA     4 C2   C    CB   HA  
CONECT      C      3 CA   O3   O4  
CONECT      CB     4 CA   CG  1HB  2HB  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT      HO2    1 O2  
xxCONECT      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 1H24 2H24 
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  1H31 2H31 
CONECT      C17    4 C23  C27 1H17 2H17 
CONECT      C23    4 C17  C26 1H23 2H23 
CONECT      C26    4 C23  N2  1H26 2H26 
CONECT      N2     3 C31  C26  C27 
CONECT      C27    4 C17  N2  1H27 2H27 
CONECT      C22    4 N3   C30 1H22 2H22 
CONECT      N3     3 C22  C28  C34 
CONECT      C28    4 N3   C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C22  C29 1H30 2H30 
CONECT      C34    4 C24  N3  1H34 2H34 
CONECT      O1     2 C1   HO1 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H71    1 C7  
CONECT      H72    1 C7  
CONECT      H15    1 C15 
CONECT      H11    1 C11 
CONECT      H21    1 C21 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO1    1 O1  
END
HET    BZT             73
HETNAM     BZT 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-
HETNAM   2 BZT PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL
FORMUL      BZT    C32 H35 N2 O2 BR1 S1

RESIDUE   BZU     44
CONECT      C3     3 S1   C4   S2  
CONECT      C9     4 C10  N8  1H9  2H9  
CONECT      C10    4 C9   C5   N16  H10 
CONECT      C11    4 C12  N8  1H11 2H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      C14    4 C15  O13 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      O1A    1 S1  
CONECT      O2A    1 S1  
CONECT      N21    3 S1  1HN1 2HN1 
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 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1HN1    1 N21 
CONECT     2HN1    1 N21 
CONECT      H4     1 C4  
CONECT      HN6    1 N16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    BZU             44
HETNAM     BZU (4R)-2-(2-ETHOXYETHYL)-4-(ETHYLAMINO)-3,4-DIHYDRO-2H-
HETNAM   2 BZU THIENO[3,2-E][1,2]THIAZINE-6-SULFONAMIDE 1,1-DIOXIDE
FORMUL      BZU    C12 H21 N3 O5 S3

RESIDUE   C       35
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    C               35
HETNAM     C   CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C      C9 H14 N3 O8 P1

RESIDUE   C01     61
CONECT      C1     3 C26  C6   C2  
CONECT      C2     3 C1   C3   O36 
CONECT      C3     3 C2   C4   C16 
CONECT      C4     3 C3   O8   C5  
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  1H11 2H11 3H11 
CONECT      O15    1 C10 
CONECT      C16    4 C3   C17 1H16 2H16 
CONECT      C17    4 C16  C20 1H17 2H17 
CONECT      C20    4 C17 1H20 2H20 3H20 
CONECT      C26    4 C1   C27 1H26 2H26 
CONECT      C27    4 C26  C30 1H27 2H27 
CONECT      C30    4 C27 1H30 2H30 3H30 
CONECT      O36    2 C2   C37 
CONECT      C37    4 O36  C39  C38  H37 
CONECT      C38    3 C37  C44  C40 
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 1H50 2H50 3H50 
CONECT      C54    4 C49 1H54 2H54 3H54 
CONECT      O60    1 C39 
CONECT      O61    1 C39 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H37    1 C37 
CONECT      H44    1 C44 
CONECT      H43    1 C43 
CONECT      H41    1 C41 
CONECT      H40    1 C40 
CONECT      H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
END
HET    C01             61
HETSYN     C01 ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST
HETNAM     C01 (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-
HETNAM   2 C01 2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE
FORMUL      C01    C25 H30 N1 O5

RESIDUE   C02     51
CONECT      N1     2 C2   HN1 
CONECT      C2     3 N1   N3   C4  
CONECT      N3     3 C2  1HN3 2HN3 
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 1H10 2H10 
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 1H16 2H16 3H16 
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 NH21 
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     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT     NH21    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-
HETNAM   2 C02 YLMETHYL)-BENZAMIDINE
FORMUL      C02    C22 H21 N5 O2 S1

RESIDUE   C0M     62
CONECT      C1     4 C6   C2  1H1  2H1  
CONECT      C2     3 C1   C3   C7  
CONECT      O26    1 C25 
CONECT      C25    3 O26  N5   C27 
CONECT      C27    4 C25  C28 1H27 2H27 
CONECT      C28    4 C27  N29 1H28 2H28 
CONECT      N29    3 C28  C30  C34 
CONECT      C34    4 N29  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    4 C32  C30 1H31 2H31 
CONECT      C30    4 N29  C31 1H30 2H30 
CONECT      N5     3 C25  C6   C4  
CONECT      C6     4 C1   N5  1H6  2H6  
CONECT      C4     4 N5   C3  1H4  2H4  
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  C16  C20 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     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-
HETNAM   2 C0M TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-
HETNAM   3 C0M NAPHTHALENECARBOXAMIDE
FORMUL      C0M    C27 H28 N4 O2 S1

RESIDUE   C0R     55
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   O1  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C14  C9   H8  
CONECT      C9     4 C8   C10  C11  H9  
CONECT      C10    4 C1   C5   C9   C19 
CONECT      C11    4 C9   O2   C12  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C17  C14  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    3 C17  C21  O3  
CONECT      C21    4 C20  O4  1H21 2H21 
CONECT      O1     1 C3  
CONECT      O2     2 C11  HO2 
CONECT      O3     1 C20 
CONECT      O4     2 C21  HO4 
CONECT      HO4    1 O4  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      HO2    1 O2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
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   C10     75
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   O11 1H10 2H10 
CONECT      O11    2 C10  C12 
CONECT      C12    4 O11  C13 1H12 2H12 
CONECT      C13    4 C12  O14 1H13 2H13 
CONECT      O14    2 C13  C15 
CONECT      C15    4 O14  C16 1H15 2H15 
CONECT      C16    4 C15  O17 1H16 2H16 
CONECT      O17    2 C16  C18 
CONECT      C18    4 O17  C19 1H18 2H18 
CONECT      C19    4 C18  O20 1H19 2H19 
CONECT      O20    2 C19  C21 
CONECT      C21    4 O20  C22 1H21 2H21 
CONECT      C22    4 C21  O23 1H22 2H22 
CONECT      O23    2 C22  C24 
CONECT      C24    4 O23  C25 1H24 2H24 
CONECT      C25    4 C24  O26 1H25 2H25 
CONECT      O26    2 C25  C27 
CONECT      C27    4 O26  C28 1H27 2H27 
CONECT      C28    4 C27  O29 1H28 2H28 
CONECT      O29    2 C28  H29 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    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 P    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      P      4 C1   O1P  O2P  HP  
CONECT      O1P    1 P   
CONECT      O2P    2 P    CY1 
CONECT      CY1    4 O2P 1HY1 2HY1  CY2 
CONECT      CY2    4 CY1 1HY2 2HY2  CY3 
CONECT      CY3    4 CY2 1HY3 2HY3  CY4 
CONECT      CY4    4 CY3 1HY4 2HY4 3HY4 
CONECT      HP     1 P   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1HY1    1 CY1 
CONECT     2HY1    1 CY1 
CONECT     1HY2    1 CY2 
CONECT     2HY2    1 CY2 
CONECT     1HY3    1 CY3 
CONECT     2HY3    1 CY3 
CONECT     1HY4    1 CY4 
CONECT     2HY4    1 CY4 
CONECT     3HY4    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 CA1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      CA2    3 N2   CB2  C2  
CONECT      CG1    4 CB1 1HG1 2HG1 3HG1 
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   CB1  N1   HA1 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CB1    4 CG1  OG1  CA1  HB1 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   H3  
CONECT      O3     1 C3  
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    3 CB2  CD2  CD1 
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     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT      HB1    1 CB1 
CONECT      HG1    1 OG1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HOH    1 OH  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H3     1 C3  
END
HET    C12             40
HETSYN     C12 PEPTIDE DERIVED CHROMOPHORE
HETNAM     C12 2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-
HETNAM   2 C12 OXOETHYL)-1H-IMIDAZOL-5-OLATE
FORMUL      C12    C15 H18 N3 O4 1-

RESIDUE   C14     44
CONECT      C01    4 C02 1H01 2H01 3H01 
CONECT      C02    4 C01  C03 1H02 2H02 
CONECT      C03    4 C02  C04 1H03 2H03 
CONECT      C04    4 C03  C05 1H04 2H04 
CONECT      C05    4 C04  C06 1H05 2H05 
CONECT      C06    4 C05  C07 1H06 2H06 
CONECT      C07    4 C06  C08 1H07 2H07 
CONECT      C08    4 C07  C09 1H08 2H08 
CONECT      C09    4 C08  C10 1H09 2H09 
CONECT      C10    4 C09  C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT     1H01    1 C01 
CONECT     2H01    1 C01 
CONECT     3H01    1 C01 
CONECT     1H02    1 C02 
CONECT     2H02    1 C02 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT     1H04    1 C04 
CONECT     2H04    1 C04 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     1H09    1 C09 
CONECT     2H09    1 C09 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    C14             44
HETNAM     C14 TETRADECANE
FORMUL      C14    C14 H30

RESIDUE   C15     60
CONECT      C1     4 S1   C2  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   N1  1H3C 2H3C 
CONECT      C5     4 C6  1H5C 2H5C 3H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      N1     4 C3   C16  C1N  C2N 
CONECT      C1N    4 N1  1HCN 2HCN 3HCN 
CONECT      C2N    4 N1  4HCN 5HCN 6HCN 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 N1   C15 1H16 2H16 
CONECT      S1     4 C1   O1S  O2S  O3S 
CONECT      O1S    1 S1  
CONECT      O2S    1 S1  
CONECT      O3S    2 S1   H3S 
CONECT      H3S    1 O3S 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
CONECT     1HCN    1 C1N 
CONECT     2HCN    1 C1N 
CONECT     3HCN    1 C1N 
CONECT     4HCN    1 C2N 
CONECT     5HCN    1 C2N 
CONECT     6HCN    1 C2N 
END
HET    C15             60
HETNAM     C15 N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE
FORMUL      C15    C17 H38 N1 O3 S1

RESIDUE   C1A     46
CONECT      C1     3 C4   H1   C2  
CONECT      C2     3 C1   C11  C3  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     3 C1   C8   C5  
CONECT      C5     4 C4  1H5  2H5   S1  
CONECT      S1     2 C5   C6  
CONECT      C6     3 S1   N1   N2  
CONECT      N1     2 C6   HN1 
CONECT      N2     3 C6   HN2  C7  
CONECT      C7     3 N2   N3   N4  
CONECT      N3     2 C7   HN3 
CONECT      N4     3 C7  1HN4 2HN4 
CONECT      C8     3 C4   C10  C9  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    3 C8   C11  H10 
CONECT      C11    3 C2   C10  C12 
CONECT      C12    4 C11  S2  1H12 2H12 
CONECT      S2     2 C12  C13 
CONECT      C13    3 S2   N5   N6  
CONECT      N5     2 C13  HN5 
CONECT      N6     3 C13  HN6  C14 
CONECT      C14    3 N6   N7   N8  
CONECT      N7     2 C14  HN7 
CONECT      N8     3 C14 1HN8 2HN8 
CONECT      HN5    1 N5  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H10    1 C10 
CONECT      H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
END
HET    C1A             46
HETSYN     C1A 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]
HETSYN   2 C1A SULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-
HETSYN   3 C1A AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE
HETNAM     C1A 1,4-BIS-{[N-(1-IMINO-1GUANIDINO-METHYL)]
HETNAM   2 C1A SULFANYLMETHYL}-3,6-DIMETHYL-BENZENE
FORMUL      C1A    C14 H22 N8 S2

RESIDUE   C1B     63
CONECT      C1     3 C6   C2   C7  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   N3   C5  
CONECT      C5     3 C4   N4   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C1   N1   N2  
CONECT      N1     2 C7   HN1 
CONECT      N2     3 C7  1HN2 2HN2 
CONECT      N3     2 C4   C8  
CONECT      N4     3 C5   C8   HN4 
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C6'  C2' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2' C31'  C4' 
CONECT     C31'    4 C3' C42' H31' C32' 
CONECT     C32'    3C31' O33' O34' 
CONECT     O33'    1C32' 
CONECT     O34'    2C32' H34' 
CONECT     C42'    4C31' C43' 1H42 2H42 
CONECT     C43'    3C42' O44' O45' 
CONECT     O44'    2C43' H44' 
CONECT     O45'    1C43' 
CONECT      C4'    3 C3'  H4'  C5' 
CONECT      C5'    3 C4'  C6' C1'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    2 C6'  H6' 
CONECT     C1''    3 C5' C6'' C2'' 
CONECT     C2''    3C1'' C3'' O2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' C6''  C51 
CONECT      C51    4C5'' 1H51 2H51  N52 
CONECT      N52    3 C51  H52  C53 
CONECT      C53    3 N52  O54  N55 
CONECT      O54    1 C53 
CONECT      N55    3 C53 1H55 2H55 
CONECT     C6''    3C1'' C5'' H6'' 
CONECT     O2''    2C2'' H2'' 
CONECT     H44'    1O44' 
CONECT     1H42    1C42' 
CONECT     2H42    1C42' 
CONECT     H31'    1C31' 
CONECT     H34'    1O34' 
CONECT      H4'    1 C4' 
CONECT      H6'    1 O6' 
CONECT      H2'    1 C2' 
CONECT      HN4    1 N4  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     H6''    1C6'' 
CONECT     H4''    1C4'' 
CONECT     H3''    1C3'' 
CONECT     H2''    1O2'' 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H52    1 N52 
CONECT     1H55    1 N55 
CONECT     2H55    1 N55 
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   C1D     54
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 1H12 2H12 
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 1H24 2H24 
CONECT      C25    4 C24  N28 1H25 2H25 
CONECT      N28    3 C25  C29  H28 
CONECT      C29    4 N28  C30 1H29 2H29 
CONECT      C30    3 C29  C33  C37 
CONECT      C33    3 C30  C34  H33 
CONECT      C34    3 C33  C35  H34 
CONECT      C2     4 C37 1H2C 2H2C 3H2C 
CONECT      C35    3 C34  N6   N29 
CONECT      C37    3 C30  C2   N29 
CONECT      O42    2 C19  H42 
CONECT      N6     3 C35 1H6N 2H6N 
CONECT     CL43    1 C21 
CONECT      N29    2 C35  C37 
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 N15 
CONECT      H42    1 O42 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H28    1 N28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
END
HET    C1D             54
HETNAM     C1D 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}
HETNAM   2 C1D ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)
HETNAM   3 C1D AMINO]-1,4-DIHYDROPYRAZIN-2-OL
FORMUL      C1D    C20 H23 N7 O1 CL1 F2

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  1H4C 2H4C 
CONECT      C6     4 C1  1H6C 2H6C 3H6C 
CONECT      O      2 C3   C40 
CONECT      C7     41H7C 2H7C 3H7C  C12 
CONECT      C9     4 C4  2H9C  C70 1H9C 
CONECT      C11    41H11 2H11  C40  C12 
CONECT      C40    3 C1   O    C11 
CONECT      C12    4 C7   C11 1H12 2H12 
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
xxCONECT      H2     1 O2  
xxCONECT      H4     1 O4  
END
HET    C1F             33
HETNAM     C1F 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
FORMUL      C1F    C12 H16 O5

RESIDUE   C1M     19
CONECT     CL1     1 C2  
CONECT      C2     3CL1   C3   C7  
CONECT      C3     3 C2   C4   H13 
CONECT      C4     3 C3   C5   H14 
CONECT      C5     3 C4   C6   N8  
CONECT      C6     3 C5   C7   H15 
CONECT      C7     3 C2   C6   H16 
CONECT      N8     3 C5   C9   N12 
CONECT      C9     3 N8   N10  H17 
CONECT      N10    2 C9   N11 
CONECT      N11    3 N10  N12  H11 
CONECT      N12    3 N8   N11  H12 
CONECT      H13    1 C3  
CONECT      H14    1 C4  
CONECT      H15    1 C6  
CONECT      H16    1 C7  
CONECT      H17    1 C9  
CONECT      H12    1 N12 
CONECT      H11    1 N11 
END
HET    C1M             19
HETSYN     C1M INHIBITOR OF THROMBIN
HETNAM     C1M 1-(4-CHLOROPHENYL)-2,3-DIHYDRO-1H-TETRAZOLE
FORMUL      C1M    C7 H7 N4 CL1

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  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   N11  O10 
CONECT      O10    1 C9  
CONECT      N11    3 C9   C12  H11 
CONECT      C12    4 N11  C17  C16  H12 
CONECT      C13    4 C14  C15  C17  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    3 C12  O18  N19 
CONECT      C17    4 C12  C13 1H17 2H17 
CONECT      O18    1 C16 
CONECT      N19    3 C16  C20  H19 
CONECT      C20    4 N19  C21  C25  H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23  C24  H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 C22 1H24 2H24 3H24 
CONECT      C25    3 C20  O29  N26 
CONECT      N26    3 C25  C27  H26 
CONECT      C27    4 N26  C28  C30  H27 
CONECT      C28    4 C27  C33 1H28 2H28 
CONECT      O29    1 C25 
CONECT      C30    3 C27  C32  O31 
CONECT      O31    1 C30 
CONECT      C32    4 C30  F1  1H32 2H32 
CONECT      C33    3 C28  C39  C35 
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H12    1 C12 
CONECT      H11    1 N11 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H19    1 N19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H26    1 N26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H39    1 C39 
CONECT      H38    1 C38 
CONECT      H40    1 O40 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
END
HET    C1N             80
HETSYN     C1N CBZ-LEU-LEU-TYR-CH2F
HETNAM     C1N N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-
HETNAM   2 C1N HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE
FORMUL      C1N    C30 H40 N3 O6 F1

RESIDUE   C1O      2
CONECT     CU4     1 O3  
CONECT      O3     1CU4  
END
HET    C1O              2
HETNAM     C1O CU-O LINKAGE
FORMUL      C1O    O1 CU1

RESIDUE   C1P     74
CONECT      N1     3 HN1  C15  C2  
CONECT      C15    3 N1   O16  N9  
CONECT      O16    1 C15 
CONECT      N9     3 C15  C14  C10 
CONECT      C14    4 N9  1H14 2H14  C13 
CONECT      C13    4 C14 1H13 2H13  O12 
CONECT      O12    2 C13  C11 
CONECT      C11    4 O12 1H11 2H11  C10 
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C2     4 N1   H2   C3   C5  
CONECT      C3     3 C2   O4   N28 
CONECT      O4     1 C3  
CONECT      N28    3 C3   H28  C19 
CONECT      C19    4 N28  H19  C18  C20 
CONECT      C18    3 C19  H18  C17 
CONECT      C17    3 C18  H17  S33 
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  H36  C37 
CONECT      C37    3 C36  H37  C29 
CONECT      C29    3 C37  H29  C30 
CONECT      C30    3 C29  H30  C31 
CONECT      C31    3 C32  C30  H31 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    3 C21  C23  C27 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C24  H25  C26 
CONECT      C26    3 C25  H26  C27 
CONECT      C27    3 C22  C26  H27 
CONECT      C5     4 C2  1H5  2H5   C6  
CONECT      C6     4 C5   H6   C7   C8  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      HN1    1 N1  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    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     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    C1P             74
HETSYN     C1P MORPHOLINE-4-CARBOXYLIC ACID (1-(3-BENZENESULFONYL-1-
HETSYN   2 C1P PHENETHYLALLYLCARBAMOYL)-3-METHYLBUTYL)-AMIDE
HETNAM     C1P N~2~-(MORPHOLIN-4-YLCARBONYL)-N~1~-[(1S,2E)-1-(2-
HETNAM   2 C1P PHENYLETHYL)-3-(PHENYLSULFONYL)PROP-2-ENYL]-D-
HETNAM   3 C1P LEUCINAMIDE
FORMUL      C1P    C28 H37 N3 O5 S1

RESIDUE   C1R     28
CONECT      C1     4 C2   N6  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C7   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C1   C5   HN6 
CONECT      C7     4 C3   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      O12    1 C10 
CONECT      C10    3 C9   O12  H10 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN6    1 N6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     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   C1X     51
CONECT      O4     1 C11 
CONECT      C11    3 O4   O3   C10 
CONECT      O3     2 C11  H3  
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9C 2H9C 
CONECT      C8     4 C9   C7   C3   H8  
CONECT      C7     4 C8   S6  1H7C 2H7C 
CONECT      C5     4 C4   S6  1H5C 2H5C 
CONECT      C3     4 C8   C2   C4   HA  
CONECT      C2     4 C3   C1  1H2C 2H2C 
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  1HEC 2HEC 
CONECT      CD     4 CE   CG  1HDC 2HDC 
CONECT      CG     4 CD   CB  1HGC 2HGC 
CONECT      CB     4 CG   CA  1HBC 2HBC 
CONECT      CA     4 CB   N    C    HB  
CONECT      N      3 CA  1HN  2HN  
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H8     1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      HA     1 C3  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
xxCONECT      H2     1 O2  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HB     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      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)
HETNAM   2 C1X DIHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE
FORMUL      C1X    C16 H26 N2 O6 S1

RESIDUE   C20     92
CONECT      C1     4 C2  1H1  2H1  3H1  
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  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
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 1H13 2H13 
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 1H22 2H22 
CONECT      N23    3 C22  C24  N31 
CONECT      C24    4 N23  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C30  H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C25  C29 1H30 2H30 
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 1H37 2H37 3H37 
CONECT      C38    4 C36 1H38 2H38 3H38 
CONECT      C39    3 N35  O40  C41 
CONECT      O40    1 C39 
CONECT      C41    4 C39 1H41 2H41 3H41 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN1    1 N11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    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     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      HN3    1 N31 
CONECT      H34    1 C34 
CONECT      HN5    1 N35 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    C20             92
HETSYN     C20 CGP 53820
HETNAM     C20 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-
HETNAM   2 C20 NH-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   C24     66
CONECT      C2     3 N10  C3   C1  
CONECT      N10    3 C2   C11 NH10 
CONECT      C11    4 N10  C12 1H11 2H11 
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 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  O32  O33 
CONECT      O32    1 C31 
CONECT      O33    2 C31  C34 
CONECT      C34    4 O33  C35 1H34 2H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
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 1H17 2H17 3H17 
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  1HN8 2HN8 
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C2   C6   H1  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT      HN9    1 N9  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     NH10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    C24             66
HETNAM     C24 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-
HETNAM   2 C24 3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-
HETNAM   3 C24 PROPIONIC ACID ETHYL ESTER
FORMUL      C24    C27 H29 N7 O3

RESIDUE   C25     35
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
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  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     3HO*    1 O3* 
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  1H1C 2H1C 
CONECT      C2     4 C1   C7   C3   H2  
CONECT      C7     4 C2   C8  1H7C 2H7C 
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
CONECT      H3     1 O3  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H2     1 C2  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
END
HET    C26             31
HETNAM     C26 (2R)-2-ETHYL-1-HEXANESULFONIC ACID
FORMUL      C26    C8 H18 O4 S1

RESIDUE   C28     58
CONECT      C2     3 F7   C3   C1  
CONECT      C4     3 C3   C5   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   C10  N9   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  O17  N16 
CONECT      C13    4 C11  S14 1H13 2H13 
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 1H19 2H19 
CONECT      C20    4 C18  C19 1H20 2H20 
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 1H26 2H26 
CONECT      C27    4 C26  O28 1H27 2H27 
CONECT      O28    2 C27  C29 
CONECT      C29    4 O28  C30 1H29 2H29 
CONECT      C30    4 N15  C29 1H30 2H30 
CONECT      N32    3 C31 1H32 2H32 
CONECT      C31    4 C18  N32 1H31 2H31 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     HN16    1 N16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
END
HET    C28             58
HETNAM     C28 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-
HETNAM   2 C28 YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-
HETNAM   3 C28 FLUOROPHENYL)ETHYL]-L-ALANINAMIDE
FORMUL      C28    C19 H26 N4 O4 F4 S1

RESIDUE   C2A     17
CONECT      N      3 C   1HN  2HN  
CONECT      C      4 N    C1  1HC  2HC  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    C2A             17
HETSYN     C2A INHIBITOR OF THROMBIN
HETNAM     C2A 1-(3-CHLOROPHENYL)METHANAMINE
FORMUL      C2A    C7 H8 N1 CL1

RESIDUE   C2C      3
CONECT     CU2     1CL   
CONECT     CL      2CU2  CU3  
CONECT     CU3     1CL   
END
HET    C2C              3
HETNAM     C2C CU-CL-CU LINKAGE
FORMUL      C2C    CL1 CU2 3+

RESIDUE   C2D     53
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     3CL2   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 1H13 2H13 
CONECT      N14    3 C13  C15  H14 
CONECT      C15    4 N14  C16 1H15 2H15 
CONECT      C16    4 C15  N18 1H16 2H16 
CONECT      C17    3CL3   N18  C19 
CONECT      N18    3 C16  C17  C20 
CONECT      C19    3 C17  N21  H19 
CONECT      C20    3 O1   N18  C22 
CONECT      N21    2 C19  C22 
CONECT      C22    3 C20  N21  N23 
CONECT      N23    3 C22  C24  H23 
CONECT      C24    4 N23  C25 1H24 2H24 
CONECT      C25    4 C24  C27 1H25 2H25 
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      H1     1 O1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 N14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H19    1 C19 
CONECT      H23    1 N23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
END
HET    C2D             53
HETNAM     C2D 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]
HETNAM   2 C2D AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-
HETNAM   3 C2D DIHYDROPYRAZIN-2-OL
FORMUL      C2D    C22 H22 N5 O1 CL2 S1

RESIDUE   C2F     58
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
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  1H7  2H7  
CONECT      N8     3 C7   C8A  HN8 
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   N10 1H9  2H9  
CONECT      N10    3 C9   C15  HN1 
CONECT      C11    4 N5  1H11 2H11 3H11 
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN1    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      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  1HN4 2HN4 
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* 1HC5 2HC5 
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 1H1G 2H1G 
CONECT      C2G    4 C1G  O2G  C3G  H2G 
CONECT      O2G    2 C2G  HOG 
CONECT      C3G    4 O3B  C2G 1H3G 2H3G 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC1    1 C1* 
CONECT      HC2    1 C2* 
CONECT      HC3    1 C3* 
CONECT      HC4    1 C4* 
CONECT      HO2    1 O2* 
CONECT      HO3    1 O3* 
CONECT     1HC5    1 C5* 
CONECT     2HC5    1 C5* 
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
CONECT     1H3G    1 C3G 
CONECT     2H3G    1 C3G 
CONECT      H2G    1 C2G 
CONECT      HOG    1 O2G 
CONECT     1H1G    1 C1G 
CONECT     2H1G    1 C1G 
CONECT      H1G    1 O1G 
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   C2L     48
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  CA* 
CONECT      C2*    4 C3*  O2*  H2*  C1* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1H4  2H4  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 N1   C5   H6  
CONECT      CA*    4 O3* 1HA* 2HA*  CB* 
CONECT      CB*    4 CA* 1HB* 2HB*  OC* 
CONECT      OC*    2 CB*  CD* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H3*    1 C3* 
CONECT      H6     1 C6  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     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 C5   C2  
CONECT      C2     3 N1   N3   N2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   N4   C4  
CONECT      C4     3 C3   C5   C6  
CONECT      C5     3 N1   C4   C12 
CONECT      C6     3 C4   C11  C7  
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  1HN3 2HN3 
CONECT      N4     3 C3  1HN4 2HN4 
CONECT      C12    4 C5  1H12 2H12 3H12 
CONECT     CL1     1 C9  
CONECT     CL2     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H7     1 C7  
END
HET    C2M             27
HETSYN     C2M METOPRINE, METHODICHLOROPHEN
HETNAM     C2M 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE
FORMUL      C2M    C11 H10 N4 CL2

RESIDUE   C2N     13
CONECT     CL      1 CB  
CONECT      CB     4CL    CA  1HB  2HB  
CONECT      CA     4 CB   N    HA   C   
CONECT      C      3 CA   O1   O   
CONECT      O1     1 C   
CONECT      O      1 C   
CONECT      N      4 CA  1HN  2HN  3HN  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    C2N             13
HETSYN     C2N 3-CHLOROALANINATE
HETNAM     C2N B-CHLORO-D-ALANINE
FORMUL      C2N    C3 H6 N1 O2 CL1

RESIDUE   C2O      3
CONECT     CU2     1 O1  
CONECT     CU3     1 O1  
CONECT      O1     2CU2  CU3  
END
HET    C2O              3
HETNAM     C2O CU-O-CU LINKAGE
FORMUL      C2O    O1 CU2

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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      P      4 O2*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
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      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    C2P             35
HETNAM     C2P CYTIDINE-2'-MONOPHOSPHATE
FORMUL      C2P    C9 H14 N3 O8 P1

RESIDUE   C2R     36
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O3A    2 PA   H3A 
CONECT      O5*    2 PA   C5* 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  H3  
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 C2*  O4*  N1   H1* 
CONECT      N1     3 C1*  C2   C5  
CONECT      C5     3 N1   N5   C4  
CONECT      C4     3 C5   N3   C6  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N5     3 C5  1HN5 2HN5 
CONECT      C6     3 C4   O7   O8  
CONECT      O7     2 C6   HO7 
CONECT      O8     1 C6  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      H2     1 C2  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2A    1 O2A 
xxCONECT      H3A    1 O3A 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT      H2*    1 C2* 
CONECT      H3     1 O2* 
xxCONECT      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-
HETNAM   2 C2R IMIDAZOLE-4-CARBOXYLIC ACID
FORMUL      C2R    C9 H14 N3 O9 P1

RESIDUE   C2S     34
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  S1P  S2P  O5* 
CONECT      S1P    1 P   
CONECT      S2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
CONECT     2HOP    1 S2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
CONECT     2H2*    1 C2* 
END
HET    C2S             34
HETNAM     C2S CYTIDINE-5'-DITHIOPHOSPHORATE
FORMUL      C2S    C9 H14 N3 O5 P1 S2

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* 1H5* 2H5* 
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  1H4N 2H4N 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  CC  1HB* 2HB* 
CONECT      CC     4 CB*  ND* 1HCC 2HCC 
CONECT      ND*    3 CC  1HD* 2HD* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT      H6     1 C6  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT      H5     1 C5  
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HD*    1 ND* 
CONECT     2HD*    1 ND* 
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
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 H3P  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* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1H4N 2H4N 
CONECT      C5     3 C4   C6  BR   
CONECT      C6     3 N1   C5   H6  
CONECT     BR      1 C5  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H6     1 C6  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
xxCONECT      H2P    1 O2P 
CONECT      H3P    1 O3P 
END
HET    C32             34
HETNAM     C32 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C32    C9 H13 N3 O7 BR1 P1

RESIDUE   C33     83
CONECT      C5     3 C10  C6   C4  
CONECT      C10    3 C5   C1   C19 
CONECT      C1     4 C10  O1   H1   C2  
CONECT      C2     4 C1   C3   H2   C28 
CONECT      C3     4 C2   C4   H3   O3  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C14 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C13    4 C14  C12  C18  C17 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C19    3 C10 1H19 2H19 
CONECT      O3     2 C3   HO3 
CONECT      O1     2 C1   HO1 
CONECT      C20    4 C17  H20  C21  C22 
CONECT      C22    4 C20 1H22 2H22  C23 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24  O25  C27  C26 
CONECT      O25    2 C25  H25 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C28    4 C2  1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    C33             83
HETSYN     C33 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-
HETSYN   2 C33 PROPYL-,(1A,2A,3B,5Z,7E)
HETNAM     C33 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      C33    C30 H50 O3

RESIDUE   C34     37
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H7C 2H7C 3H7C 
CONECT      C5     3 C6   C4   H5  
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H4     1 N4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H5     1 C5  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    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 1H31 2H31 3H31 
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 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  N5  1H26 2H26 
CONECT      N5     2 C26  C27 
CONECT      C27    3 N5   N6   N7  
CONECT      N6     3 C27 1H6N 2H6N 
CONECT      N7     3 C27 1H7N 2H7N 
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 1H18 2H18 
CONECT      C19    4 C18  C20  C21  H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19 1H21 2H21 3H21 
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 1H15 2H15 3H15 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
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  1H1N 2H1N 
CONECT      C7     4 C8   C6  1H7C 2H7C 
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     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H8     1 N8  
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT     1H7N    1 N7  
CONECT     2H7N    1 N7  
CONECT      H4     1 N4  
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H3     1 N3  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H2     1 N2  
CONECT      HA     1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H1N    1 N1  
CONECT     2H1N    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-
HETNAM   2 C35 YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-
HETNAM   3 C35 LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE
FORMUL      C35    C37 H51 N11 O5 CL1 F1

RESIDUE   C36     38
CONECT      OXT    2 C    HXT 
CONECT      O3P    2 H3P  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* 1H5* 2H5* 
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* 1H2* 2H2* 
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     4 N3   N4   C5   C   
CONECT      N4     3 C4  1H4N 2H4N 
CONECT      C5     4 C4   C6   F    C   
CONECT      C6     3 N1   C5   H6  
CONECT      F      2 C5   C   
CONECT      C      4 OXT  C4   C5   F   
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT      HXT    1 OXT 
xxCONECT      H2P    1 O2P 
CONECT      H3P    1 O3P 
END
HET    C36             38
HETNAM     C36 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C36    C10 H15 N3 O8 F1 P1

RESIDUE   C37     34
CONECT      O3P    2 H3P  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* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1H4N 2H4N 
CONECT      C5     3 C4   C6   F   
CONECT      C6     3 N1   C5   H6  
CONECT      F      1 C5  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H6     1 C6  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
xxCONECT      H2P    1 O2P 
CONECT      H3P    1 O3P 
END
HET    C37             34
HETNAM     C37 5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C37    C9 H13 N3 O7 F1 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* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1H4N 2H4N 
CONECT      C5     3 C4   C6   I   
CONECT      C6     3 N1   C5   H6  
CONECT      I      1 C5  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT      H6     1 C6  
END
HET    C38             34
HETNAM     C38 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C38    C9 H13 N3 O7 I1 P1

RESIDUE   C39     82
CONECT      C1     4 O2  1H1C 2H1C 3H1C 
CONECT      O2     2 C1   C3  
CONECT      C3     4 O2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   O6  1H5C 2H5C 
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 1H16 2H16 
CONECT      C17    4 C16  C18  C21  H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C21    4 C17  C22 1H21 2H21 
CONECT      C22    4 C21  N23  C24  H22 
CONECT      N23    3 C22 1H23 2H23 
CONECT      C24    4 C22  O25  C26  H24 
CONECT      O25    2 C24  H25 
CONECT      C26    4 C24  C27 1H26 2H26 
CONECT      C27    4 C26  C28  C29  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    3 C27  O30  N31 
CONECT      O30    1 C29 
CONECT      N31    3 C29  C32  H31 
CONECT      C32    4 N31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H15    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H22    1 C22 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT      H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H31    1 N31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    C39             82
HETNAM     C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-
HETNAM   2 C39 METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-
HETNAM   3 C39 METHOXYPROPOXY)BENZAMIDE
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  1H1  2H1  
CONECT      C3     4 C2   O4  1H3  2H3  
CONECT      O4     2 C5   C3  
CONECT      O6     1 C5  
CONECT      C8     4 N7   C9   C16  H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      N7     3 C5   C8   HN7 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12  C15  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  N14 1H13 2H13 
CONECT      N14    3 C13  C15  H14 
CONECT      C15    4 C11  N14 1H15 2H15 
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 1H22 2H22 
CONECT      C23    3 C22  C28  C24 
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  C40  C33  H32 
CONECT      C33    4 C32  C34 1H33 2H33 
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 1H40 2H40 
CONECT      N41    2 C18  C21 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 N14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H31    1 N31 
CONECT      H32    1 C32 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
END
HET    C3A             76
HETNAM     C3A ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)
HETNAM   2 C3A CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-
HETNAM   3 C3A PYRROLIDIN-3-YLPROPYL}CARBAMATE
FORMUL      C3A    C31 H35 N5 O5

RESIDUE   C3D     62
CONECT      C1     4 C17  C10  C2   H1  
CONECT      C2     4 C1   C3   C11  H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   O7   C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C1   C5   C9  
CONECT      C11    3 C2   C16  C12 
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  O23  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C17  C21  H22 
CONECT      C24    4 C25  O23 1H24 2H24 
CONECT      C25    4 C24  N26 1H25 2H25 
CONECT      C27    4 C28  N26 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      O7     2 C7   HO7 
CONECT      O23    2 C20  C24 
CONECT      N26    3 C25  C27  C30 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 N26  C29 1H30 2H30 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      HO7    1 O7  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
END
HET    C3D             62
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   C3M     48
CONECT      N1     3 C2  1H1N 2H1N 
CONECT      C2     4 N1   C3   C10  H2  
CONECT      C3     4 C2   C4  1H3C 2H3C 
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 1H12 2H12 
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  H18  C19 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C19  C21  C25 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C20  C24  C26 
CONECT      C26    3 C17  C25  H26 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT      H2     1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H10    1 C10 
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H11    1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 N13 
CONECT      H18    1 C18 
CONECT      H26    1 C26 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
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 C10  C6   C4  
CONECT      C4     4 C5  1H4  2H4   C3  
CONECT      C3     4 C4   H3   O2   C2  
CONECT      C2     4 C3   C1   H2   O28 
CONECT      C1     4 C2   O1   H1   C10 
CONECT      C10    3 C5   C1   C19 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C14 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C13    4 C14  C12  C18  C17 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C19    3 C10 1H19 2H19 
CONECT      O2     2 C3   HO2 
CONECT      O1     2 C1   HO1 
CONECT      C20    4 C17  H20  C21  C22 
CONECT      C22    4 C20 1H22 2H22  C23 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24  O25  C27  C26 
CONECT      O25    2 C25  H25 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      O28    2 C2   C29 
CONECT      C29    4 O28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    C3O             84
HETSYN     C3O 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-
HETSYN   2 C3O PROPOXY-,(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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 P    C3* 
CONECT      C2*    4 C3*  C1*  O2* 1H2* 
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  1HN4 2HN4 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    C3P             35
HETNAM     C3P CYTIDINE-3'-MONOPHOSPHATE
FORMUL      C3P    C9 H14 N3 O8 P1

RESIDUE   C3S     78
CONECT      C65    4 C63 1H65 2H65 3H65 
CONECT      C63    4 C65  C60  H63  C69 
CONECT      C69    4 C63 1H69 2H69 3H69 
CONECT      C60    4 C63  C57 1H60 2H60 
CONECT      C57    4 C60  C54 1H57 2H57 
CONECT      C54    4 C57  C48 1H54 2H54 
CONECT      C48    4 C54  C38  H48  C50 
CONECT      C50    4 C48 1H50 2H50 3H50 
CONECT      C38    4 C48  C29  H38  C35 
CONECT      C35    4 C38 1H35 2H35  C32 
CONECT      C29    4 C38  C26  C40  C30 
CONECT      C26    4 C29  C23 1H26 2H26 
CONECT      C40    4 C29 1H40 2H40 3H40 
CONECT      C30    4 C29  C32  C18  H30 
CONECT      C32    4 C35  C30 1H32 2H32 
CONECT      C18    4 C30  C15  H18  C20 
CONECT      C15    4 C18  C13 1H15 2H15 
CONECT      C20    4 C18  H20  C23  C22 
CONECT      C23    4 C26  C20 1H23 2H23 
CONECT      C22    4 C20  C12  C44  C1  
CONECT      C44    4 C22 1H44 2H44 3H44 
CONECT      C12    3 C22  C9   C13 
CONECT      C9     4 C12  C7  1H9  2H9  
CONECT      C13    3 C15  C12  H13 
CONECT      C1     4 C22 1H1  2H1   C4  
CONECT      C4     4 C1   C7  1H4  2H4  
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      HO3    1 O3  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H38    1 C38 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H30    1 C30 
CONECT      H48    1 C48 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT      H63    1 C63 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     3H65    1 C65 
CONECT     1H69    1 C69 
CONECT     2H69    1 C69 
CONECT     3H69    1 C69 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    C3S             78
HETSYN     C3S CHOLESTEROL-SULFATE
HETNAM     C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE
FORMUL      C3S    C27 H46 O4 S1

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  1H5  2H5  
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' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3'  O'   H2' 
CONECT      C3'    4 C2'  O'  1H3' 2H3' 
CONECT      O'     2 C2'  C3' 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
END
HET    C3X             28
HETNAM     C3X 2,3-EPOXYPROPYL-BETA-D-XYLOSIDE
FORMUL      C3X    C8 H14 O6

RESIDUE   C3Y     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HBC 2HBC 
CONECT      SG     2 CB   C2  
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      O2     2 H5   C2  
CONECT      N1     3 O3   C2   H1  
CONECT      O3     2 N1   H3  
CONECT      C2     4 SG   C1   O2   N1  
CONECT      OXT    2 C    HOT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HOT    1 OXT 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    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   C40     76
CONECT      C1     4 O2  1H1C 2H1C 3H1C 
CONECT      O2     2 C1   C3  
CONECT      C3     4 O2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   O6  1H5C 2H5C 
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 1H16 2H16 
CONECT      N15    3 C13  C16  H15 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C17    4 C16  C18  C19  H17 
CONECT      C19    4 C17  C20 1H19 2H19 
CONECT      N21    3 C20 1H21 2H21 
CONECT      C20    4 C19  N21  C22  H20 
CONECT      C22    4 C20  O23  C24  H22 
CONECT      O23    2 C22  H23 
CONECT      C24    4 C22  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C27  H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    3 C25  O28  N29 
CONECT      O28    1 C27 
CONECT      C30    4 N29  C31 1H30 2H30 
CONECT      N29    3 C27  C30  H29 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H15    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      H22    1 C22 
CONECT      H23    1 O23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H29    1 N29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
END
HET    C40             76
HETNAM     C40 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-
HETNAM   2 C40 DIMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
FORMUL      C40    C25 H43 N3 O5

RESIDUE   C42     35
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N4   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      N4     3 C4  1H4N 2H4N 
CONECT      C1*    4 N1   O4*  C2*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N    H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
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* 1HN  2HN  
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H6     1 C6  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT      H5     1 C5  
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 O1P  O3P  O2P  O5* 
CONECT      O1P    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      O3P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H4N 2H4N 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  OC* 1HB* 2HB* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT      OC*    2 CB*  CD* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT      H6     1 C6  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT      H5     1 C5  
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
xxCONECT      H2P    1 O2P 
xxCONECT      H1P    1 O1P 
END
HET    C43             45
HETNAM     C43 2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C43    C12 H20 N3 O9 P1

RESIDUE   C45     38
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N4   C5  
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   O4*  C2*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      CM2    4 O   1HM2 2HM2 3HM2 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      O3*    2 C3*  HA  
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H6     1 C6  
CONECT      H4     1 N4  
CONECT      H5     1 C5  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
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* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1HM5 2HM5 
CONECT      O4     2 N4   C7  
CONECT      C7     4 CM5  O4  1H7C 2H7C 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H6     1 C6  
CONECT      H4     1 N4  
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
END
HET    C46             39
HETNAM     C46 6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-
HETNAM   2 C46 0NE(CYTIDINE)-5'-MONOPHOSPHATE
FORMUL      C46    C11 H16 N3 O8 P1

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 1H10 2H10 
CONECT      C11    3 O2   C10  C12 
CONECT      C12    3 O3   N5   C11 
CONECT      C13    4 N5   C14  C21  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
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  1H22 2H22 3H22 
CONECT      C23    4 N6  1H23 2H23 3H23 
CONECT      C24    4 N7   C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
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     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    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-
HETNAM   2 C48 PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE
FORMUL      C48    C22 H26 N4 O4

RESIDUE   C49     37
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* 1H5* 2H5* 
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* 1H2* 2H2* 
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     1 C4  
CONECT      C5     4 C4   C6   F    CM5 
CONECT      C6     3 N1   C5   SG  
CONECT      CM5    4 C5  1HM5 2HM5 3HM5 
CONECT      F      1 C5  
CONECT      SG     1 C6  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3     1 N3  
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    C49             37
HETNAM     C49 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-
HETNAM   2 C49 MONOPHOSPHATE
FORMUL      C49    C10 H14 N3 O7 F1 P1 S1

RESIDUE   C4A     71
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7   C13  H6  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C8     3 O10  O9   N7  
CONECT      O9     1 C8  
CONECT      N7     3 C6   C8   HN7 
CONECT      O10    2 C8   C11 
CONECT      C11    4 O10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      O14    1 C13 
CONECT      C15    3 C13  N16  N38 
CONECT      N16    2 C15  O17 
CONECT      O17    2 N16  C18 
CONECT      C18    3 O17  C19  N38 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    3 C19  C25  C21 
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  C33  C30  H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  C32  C37 
CONECT      C32    3 C31  C33  C34 
CONECT      C33    4 C29  C32 1H33 2H33 
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN7    1 N7  
CONECT      H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H28    1 N28 
CONECT      H29    1 C29 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
END
HET    C4A             71
HETNAM     C4A ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-
HETNAM   2 C4A YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)
HETNAM   3 C4A CARBONYL]PENTYL}CARBAMATE
FORMUL      C4A    C28 H33 N5 O5

RESIDUE   C4H     54
CONECT      C1     3 C2   C3   C10 
CONECT      C2     3 C1   C13  H2  
CONECT      C3     3 C1   C7   N4  
CONECT      N4     3 C3   C5   C6  
CONECT      C5     4 N4  1H5  2H5  3H5  
CONECT      C6     4 N4  1H6  2H6  3H6  
CONECT      C7     3 C3   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C1   C9   C11 
CONECT      C11    3 C10  S14  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C2   C12  H13 
CONECT      S14    4 C11  N15  O26  O27 
CONECT      N15    3 S14  C16  H15 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  N20 1H19 2H19 
CONECT      N20    3 C19  C21  H20 
CONECT      C21    3 N20  C23  O22 
CONECT      O22    1 C21 
CONECT      C23    4 C21  C24 1H23 2H23 
CONECT      C24    4 C23  S25 1H24 2H24 
CONECT      S25    2 C24  H25 
CONECT      O26    1 S14 
CONECT      O27    1 S14 
CONECT      H25    1 S25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H20    1 N20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H15    1 N15 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    C4H             54
HETSYN     C4H N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)
HETSYN   2 C4H BUTHYL]-3-MERCAPTOPROPIONAMIDE
HETNAM     C4H N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)
HETNAM   2 C4H BUTYL]-3-SULFANYLPROPANAMIDE
FORMUL      C4H    C19 H27 N3 O3 S2

RESIDUE   C4M     55
CONECT      C1     4 O2  1H1C 2H1C 3H1C 
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  1H6C 2H6C 3H6C 
CONECT      C7     3 C5   C8   S12 
CONECT      C8     3 C7   C9   C10 
CONECT      C9     4 C8  1H9C 2H9C 3H9C 
CONECT      C10    3 C3   C8   C11 
CONECT      C11    4 C10 1H11 2H11 3H11 
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 1H16 2H16 
CONECT      C17    4 C16  O18  C19  H17 
CONECT      O18    2 C17  H18 
CONECT      C19    4 C17  N20  C21  H19 
CONECT      N20    3 C19 1H20 2H20 
CONECT      C21    4 C19  C22 1H21 2H21 
CONECT      C22    3 C21  C27  C23 
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     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H4     1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H15    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 O18 
CONECT      H19    1 C19 
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H23    1 C23 
CONECT      H27    1 C27 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
END
HET    C4M             55
HETSYN     C4M INHIBITOR OF THROMBIN
HETNAM     C4M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-
HETNAM   2 C4M 2,3,6-TRIMETHYLBENZENESULFONAMIDE
FORMUL      C4M    C20 H28 N2 O4 S1

RESIDUE   C4P     61
CONECT      N43    3 H43  C40  C44 
CONECT      C40    3 N43  O41  N1  
CONECT      O41    1 C40 
CONECT      N1     3 C40  C2   C6  
CONECT      C2     4 N1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   O4  
CONECT      O4     2 C3   C5  
CONECT      C5     4 O4  1H5  2H5   C6  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C44    4 N43  H44  C45  C47 
CONECT      C45    3 C44  O46  N54 
CONECT      O46    1 C45 
CONECT      N54    3 C45  H54  C55 
CONECT      C55    4 N54  H55  C56  C58 
CONECT      C56    3 C55  H56  O57 
CONECT      O57    1 C56 
CONECT      C58    4 C55 1H58 2H58  S1  
CONECT      S1     2 C58  C1  
CONECT      C1     4 S1  1H1  2H1   C62 
CONECT      C62    3 C1   C67  C63 
CONECT      C67    3 C62  H67  C66 
CONECT      C66    3 C67  H66  C65 
CONECT      C65    3 C66  H65  C64 
CONECT      C64    3 C65  H64  C63 
CONECT      C63    3 C62  C64  H63 
CONECT      C47    4 C44 1H47 2H47  C48 
CONECT      C48    3 C47  C49  C50 
CONECT      C49    3 C48  H49  C51 
CONECT      C51    3 C49  H51  C53 
CONECT      C53    3 C51  H53  C52 
CONECT      C52    3 C53  H52  C50 
CONECT      C50    3 C48  C52  H50 
CONECT      H43    1 N43 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H44    1 C44 
CONECT      H54    1 N54 
CONECT      H55    1 C55 
CONECT      H56    1 C56 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H67    1 C67 
CONECT      H66    1 C66 
CONECT      H65    1 C65 
CONECT      H64    1 C64 
CONECT      H63    1 C63 
CONECT     1H47    1 C47 
CONECT     2H47    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-
HETSYN   2 C4P FORMYL-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   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  1H5  2H5  
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' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4'  O'   H3' 
CONECT      C4'    4 C3'  O'  1H4' 2H4' 
CONECT      O'     2 C3'  C4' 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
END
HET    C4X             31
HETNAM     C4X 3,4-EPOXYBUTYL-BETA-D-XYLOSIDE
FORMUL      C4X    C9 H16 O6

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   H5   N1  
CONECT      N1     2 C5   C1  
CONECT      C1     3 C2   N1   C6  
CONECT      C6     3 C1  1H6C  C7  
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   H2N  C9  
CONECT      C9     3 S1   N2   N3  
CONECT      N3     2 C9  1H3N 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     1H3N    1 N3  
CONECT      H2N    1 N2  
END
HET    C53             21
HETNAM     C53 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-
HETNAM   2 C53 THIAZOLIDIN-4-ONE
FORMUL      C53    C9 H7 N3 O1 S1

RESIDUE   C5A     23
CONECT      N      3 CA  1HN  2HN  
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  1HB1 2HB1 
CONECT      CB2    4 CA   CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD  1HG2 2HG2 
CONECT      CD     4 CB1  CG2  CE   HD  
CONECT      CE     3 CD   OZ1  OZ2 
CONECT      OZ1    1 CE  
CONECT      OZ2    2 CE  HOZ2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT     HOXT    1 OXT 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT      HD     1 CD  
xxCONECT     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  1HN  2HN  
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  1HB1 2HB1 
CONECT      CB2    4 CA   CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD  1HG2 2HG2 
CONECT      CD     4 CB1  CG2  CE   HD  
CONECT      CE     3 CD   OZ1  OZ2 
CONECT      OZ1    1 CE  
CONECT      OZ2    2 CE  HOZ2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT     HOXT    1 OXT 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT      HD     1 CD  
xxCONECT     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  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   C1  
CONECT      C1     4 SD   C2   C5   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C1   C4  1H5  2H5  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HXT    1 OXT 
END
HET    C5C             28
HETNAM     C5C S-CYCLOPENTYL THIOCYSTEINE
FORMUL      C5C    C8 H15 N1 O2 S2

RESIDUE   C5G     61
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  1H4  2H4  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* 2HO* 
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* 1H5* 2H5* 
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  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' 2HO' 
CONECT      C3'    4 C2'  O3'  C4'  H3' 
CONECT      O3'    2 C3' 3HO' 
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C4' 4HO' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O6'    2 C6' 6HO' 
CONECT      O5'    2 C1'  C5' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT      H3'    1 C3' 
CONECT     3HO'    1 O3' 
CONECT      H4'    1 C4' 
CONECT     4HO'    1 O4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     6HO'    1 O6' 
CONECT     1H4     1 N4  
CONECT     2H4     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     2HO*    1 O2* 
CONECT      H3T    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2A    1 O2A 
CONECT     HO2B    1 O2B 
END
HET    C5G             61
HETNAM     C5G [CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID
HETNAM   2 C5G ESTER
FORMUL      C5G    C15 H25 N3 O16 P2

RESIDUE   C5M     68
CONECT      C1     41H1C 2H1C 3H1C  O2  
CONECT      O2     2 C1   C3  
CONECT      C3     3 O2   C4   C10 
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
CONECT      C7     3 C5   C8   S12 
CONECT      C8     3 C7   C9   C10 
CONECT      C9     4 C8  1H9C 2H9C 3H9C 
CONECT      C10    3 C3   C8   C11 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      S12    4 C7   O13  O14  N15 
CONECT      O13    1 S12 
CONECT      O14    1 S12 
CONECT      N15    3 S12  H15  C16 
CONECT      C16    4 N15 1H16 2H16  C17 
CONECT      C17    4 C16  H17  O18  C19 
CONECT      O18    2 C17  H18 
CONECT      C19    4 C17  N27  H19  C20 
CONECT      C20    4 C19  C21 1H20 2H20 
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 1H28 2H28 
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     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H4     1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H15    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 O18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H27    1 N27 
CONECT      H22    1 C22 
CONECT      H26    1 C26 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H30    1 C30 
CONECT      H35    1 C35 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
END
HET    C5M             68
HETNAM     C5M N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-
HETNAM   2 C5M PHENYLBUTYL}-4-METHOXY-2,3,6-
HETNAM   3 C5M TRIMETHYLBENZENESULFONAMIDE
FORMUL      C5M    C27 H33 N2 O4 CL1 S1

RESIDUE   C5P     35
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1*  O2* 1H2* 
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  1HN4 2HN4 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    C5P             35
HETNAM     C5P CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C5P    C9 H14 N3 O8 P1

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  1H5  2H5  
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' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5'  O'   H4' 
CONECT      C5'    4 C4'  O'  1H5' 2H5' 
CONECT      O'     2 C4'  C5' 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
END
HET    C5X             34
HETNAM     C5X 4,5-EPOXYPENTYL-BETA-D-XYLOSIDE
FORMUL      C5X    C10 H18 O6

RESIDUE   C60    112
CONECT      CS1    4 CS2  CS3  CS4  SS  
CONECT      CS2    4 CS1 1HS2 2HS2 3HS2 
CONECT      CS3    4 CS1 1HS3 2HS3 3HS3 
CONECT      CS4    4 CS1 1HS4 2HS4 3HS4 
CONECT      SS     4 CS1  CNF  OS1  OS2 
CONECT      OS1    1 SS  
CONECT      OS2    1 SS  
CONECT      CNF    4 SS   CAF 1HNF 2HNF 
CONECT      CAF    4 CNF  CBF  CF   HAF 
CONECT      CBF    4 CAF  C1F 1HBF 2HBF 
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 1HBH 2HBH 
CONECT      C1H    3 CBH  C2H  N1H 
CONECT      N1H    3 C1H  C3H 1HNH 
CONECT      C2H    3 C1H  N2H  H2H 
CONECT      N2H    2 C2H  C3H 
CONECT      C3H    3 N1H  N2H  H3H 
CONECT      CH     3 CAH  NC   OH  
CONECT      OH     1 CH  
CONECT      NC     3 CH   CAC  HNC 
CONECT      CAC    4 NC   CBC  CC   HAC 
CONECT      CBC    4 CAC  C1C 1HBC 2HBC 
CONECT      C1C    4 CBC  C2C  C6C  H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  C6C 1H5C 2H5C 
CONECT      C6C    4 C1C  C5C 1H6C 2H6C 
CONECT      CC     3 CAC  CNV  OC  
CONECT      OC     1 CC  
CONECT      CNV    4 CC   CAV 1HNV 2HNV 
CONECT      CAV    4 CNV  CV   CBV  HAV 
CONECT      CBV    4 CAV  C1V  C2V  HBV 
CONECT      C1V    4 CBV 1H1V 2H1V 3H1V 
CONECT      C2V    4 CBV 1H2V 2H2V 3H2V 
CONECT      CV     3 CAV  NT   OV  
CONECT      OV     1 CV  
CONECT      NT     3 CV   C1T  HNT 
CONECT      C1T    4 NT   C2T 1H1T 2H1T 
CONECT      C2T    4 C1T  C3T 1H2T 2H2T 
CONECT      C3T    4 C2T  C4T 1H3T 2H3T 
CONECT      C4T    4 C3T 1H4T 2H4T 3H4T 
CONECT     1HS2    1 CS2 
CONECT     2HS2    1 CS2 
CONECT     3HS2    1 CS2 
CONECT     1HS3    1 CS3 
CONECT     2HS3    1 CS3 
CONECT     3HS3    1 CS3 
CONECT     1HS4    1 CS4 
CONECT     2HS4    1 CS4 
CONECT     3HS4    1 CS4 
CONECT     1HNF    1 CNF 
CONECT     2HNF    1 CNF 
CONECT      HAF    1 CAF 
CONECT     1HBF    1 CBF 
CONECT     2HBF    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     1HBH    1 CBH 
CONECT     2HBH    1 CBH 
CONECT      H2H    1 C2H 
CONECT     1HNH    1 N1H 
CONECT      H3H    1 C3H 
CONECT      HNC    1 NC  
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT      H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     1HNV    1 CNV 
CONECT     2HNV    1 CNV 
CONECT      HAV    1 CAV 
CONECT      HBV    1 CBV 
CONECT     1H1V    1 C1V 
CONECT     2H1V    1 C1V 
CONECT     3H1V    1 C1V 
CONECT     1H2V    1 C2V 
CONECT     2H2V    1 C2V 
CONECT     3H2V    1 C2V 
CONECT      HNT    1 NT  
CONECT     1H1T    1 C1T 
CONECT     2H1T    1 C1T 
CONECT     1H2T    1 C2T 
CONECT     2H2T    1 C2T 
CONECT     1H3T    1 C3T 
CONECT     2H3T    1 C3T 
CONECT     1H4T    1 C4T 
CONECT     2H4T    1 C4T 
CONECT     3H4T    1 C4T 
END
HET    C60            112
HETNAM     C60 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-
HETNAM   2 C60 PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-
HETNAM   3 C60 [2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE
FORMUL      C60    C39 H61 N5 O6 S1

RESIDUE   C61     82
CONECT      C2     4 O3  1H2C 2H2C 3H2C 
CONECT      O3     2 C2   C4  
CONECT      C4     4 O3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   O7  1H6C 2H6C 
CONECT      O7     2 C6   C11 
CONECT      O8     2 C9   C12 
CONECT      C9     4 O8  1H9C 2H9C 3H9C 
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 1H16 2H16 
CONECT      C17    4 C16  C18  C21  H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C21    4 C17  C22 1H21 2H21 
CONECT      C22    4 C21  N23  C24  H22 
CONECT      N23    3 C22 1H23 2H23 
CONECT      C24    4 C22  O25  C26  H24 
CONECT      O25    2 C24  H25 
CONECT      C26    4 C24  C27 1H26 2H26 
CONECT      C27    4 C26  C28  C29  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    3 C27  O30  N31 
CONECT      O30    1 C29 
CONECT      N31    3 C29  C32  H31 
CONECT      C32    4 N31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H22    1 C22 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT      H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H31    1 N31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    C61             82
HETNAM     C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-
HETNAM   2 C61 3-(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  1H6N 2H6N 
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  1H6C 
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     1H6N    1 N6  
CONECT     2H6N    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     1H6C    1 C6  
CONECT      HA     1 N2  
END
HET    C62             33
HETNAM     C62 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]
HETNAM   2 C62 FURAN-2-YL}BENZENESULFONAMIDE
FORMUL      C62    C14 H10 N2 O5 S2

RESIDUE   C66     48
CONECT      C8'    4 C7'  N1  1H8' 2H8' 
CONECT      C7'    3 C8'  N4'  O7' 
CONECT      O7'    1 C7' 
CONECT      C5'    4 N4'  C'  1H5'  CB  
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' 1H3' 2H3' 
CONECT      C2'    4 C3'  N1' 1H2' 2H2' 
CONECT      N1'    3 C2' 1H1' 2H1' 
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  1HN4 2HN4 
CONECT      CB     4 C5'  CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HZ  2HZ  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      HXT    1 OXT 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    C66             48
HETNAM     C66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE
FORMUL      C66    C14 H24 N6 O4

RESIDUE   C6C     31
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   C1  
CONECT      C1     4 SD   C2   C6   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      HXT    1 OXT 
END
HET    C6C             31
HETNAM     C6C S-CYCLOHEXYL THIOCYSTEINE
FORMUL      C6C    C9 H17 N1 O2 S2

RESIDUE   C71     70
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C5     3 C6   N7   N4  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C1     4 C2   C27  C31  C30 
CONECT      C3     4 C2   N4   C12  H3  
CONECT      C9     3 S8   C26  C22 
CONECT      N4     3 C5   C3   HN4 
CONECT      N7     2 C5   S8  
CONECT      S8     4 C9   N7   O11  O10 
CONECT      O10    1 S8  
CONECT      O11    1 S8  
CONECT      C12    3 C3   O14  N13 
CONECT      N13    3 C12  C15 HN13 
CONECT      O14    1 C12 
CONECT      C15    4 N13  C17  C21  C16 
CONECT      C17    4 C15  C18 1H17 2H17 
CONECT      C18    4 C17  S19 1H18 2H18 
CONECT      S19    4 C18  O32  O33  C20 
CONECT      C20    4 S19  C21 1H20 2H20 
CONECT      C21    4 C15  C20 1H21 2H21 
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 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C1   C29 1H30 2H30 
CONECT      C31    4 C1  1H31 2H31 3H31 
CONECT      O32    1 S19 
CONECT      O33    1 S19 
CONECT      N34    3 C16 1H34 2H34 
CONECT      C16    4 C15  N34 1H16 2H16 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H3     1 C3  
CONECT      HN4    1 N4  
CONECT     HN13    1 N13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H34    1 N34 
CONECT     2H34    1 N34 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
END
HET    C71             70
HETNAM     C71 N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-
HETNAM   2 C71 4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-
HETNAM   3 C71 (PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE
FORMUL      C71    C23 H36 N4 O5 S2

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  1H61 2H61 3H61 
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     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     3H61    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)
HETNAM   2 C75 METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE
FORMUL      C75    C15 H13 N3 O4 S2

RESIDUE   C78     88
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     3 N1   C3   C6  
CONECT      C3     3 C2   C4  1HC3 
CONECT      C4     3 C3   C5  1HC4 
CONECT      C5     3 C4   C7  1HC5 
CONECT      C7     3 C5   C6   C8  
CONECT      C6     3 C2   C7  1HC6 
CONECT      C8     4 C7   O9  1HC8 2HC8 
CONECT      O9     2 C8   C10 
CONECT      C10    3 O9   O11  N12 
CONECT      O11    1 C10 
CONECT      N12    3 C10  C13 1H12 
CONECT      C13    4 N12  C14  C21 1H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  C18 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C20 1H17 
CONECT      C18    3 C15  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
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 1H25 
CONECT      O26    1 P24 
CONECT      O27    2 P24 1H27 
CONECT      N28    3 C21  C29 1H28 
CONECT      C29    4 N28  C30  C34  C35 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C29  C33 1H34 2H34 
CONECT      C35    3 C29  O36  N37 
CONECT      O36    1 C35 
CONECT      N37    3 C35  C38 1H37 
CONECT      C38    4 N37  C39  C43 1H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C38  C42  C44 1H43 
CONECT      C44    3 C43  N45  O46 
CONECT      N45    3 C44 1H45 2H45 
CONECT      O46    1 C44 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1H12    1 N12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
xxCONECT     1H25    1 O25 
xxCONECT     1H27    1 O27 
CONECT     1H28    1 N28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H37    1 N37 
CONECT     1H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     1H45    1 N45 
CONECT     2H45    1 N45 
END
HET    C78             88
HETNAM     C78 [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-
HETNAM   2 C78 CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]
HETNAM   3 C78 -CARBAMIC ACID 3-AMINOBENZYLESTER
FORMUL      C78    C31 H42 N5 O9 P1

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  H51  H50 
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  H65  N39 
CONECT      N39    2 C38  N40 
CONECT      N40    3 N39  H40  N41 
CONECT      N41    3 N37  N40  H41 
CONECT      H15    1 C14 
CONECT      H18    1 C17 
CONECT      H27    1 N26 
CONECT      H28    1 N26 
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      H52    1 O16 
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      H60    1 C29 
CONECT      H61    1 C29 
CONECT      H62    1 C31 
CONECT      H63    1 C34 
CONECT      H64    1 C35 
CONECT      H65    1 C38 
CONECT      H41    1 N41 
CONECT      H40    1 N40 
END
HET    C7M             67
HETSYN     C7M INHIBITOR OF THROMBIN
HETNAM     C7M (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)
HETNAM   2 C7M BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}
HETNAM   3 C7M -1-PHENYLBUTAN-2-AMINIUM
FORMUL      C7M    C25 H30 N6 O4 CL1 S1

RESIDUE   C80     78
CONECT      C1     3 H1   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     4 C6  1H7C 2H7C  N8  
CONECT      N8     3 C7   C16  C9  
CONECT      C16    3 N8   H16  C15 
CONECT      C9     3 N8   C14  C10 
CONECT      C13    3 H13  C14  C12 
CONECT      C14    3 C9   C13  C15 
CONECT      C15    3 C16  C14  C17 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
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 1H20 2H20  C21 
CONECT      C21    4 C20  H21  C22  C23 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    4 C21 1H23 2H23  C24 
CONECT      C24    4 C23  H24  N25  C26 
CONECT      N25    3 C24 1H25 2H25 
CONECT      C26    4 C24  H26  O27  C28 
CONECT      O27    2 C26  H27 
CONECT      C28    4 C26 1H28 2H28  C29 
CONECT      C29    4 C28  C30  C31  H29 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    3 C29  O32  N33 
CONECT      O32    1 C31 
CONECT      N33    3 C31  C34  H33 
CONECT      C34    4 N33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H16    1 C16 
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT      H27    1 O27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      H33    1 N33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H26    1 C26 
END
HET    C80             78
HETNAM     C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-
HETNAM   2 C80 DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE
FORMUL      C80    C30 H41 N3 O4

RESIDUE   C85     34
CONECT      O4     1 S2  
CONECT      S2     4 O4   O3   N6   C16 
CONECT      O3     1 S2  
CONECT      N6     3 S2  1H6N 2H6N 
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  2H3N 
CONECT      N2     3 C9   C8  1H3N 
CONECT      C8     3 C7   N2   O1  
CONECT      O1     1 C8  
CONECT     1H6N    1 N6  
CONECT     2H6N    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     1H3N    1 N2  
CONECT     2H3N    1 N3  
END
HET    C85             34
HETNAM     C85 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)
HETNAM   2 C85 METHYL]FURAN-2-YL}BENZENESULFONAMIDE
FORMUL      C85    C14 H11 N3 O4 S2

RESIDUE   C8E     55
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   O9  1H8  2H8  
CONECT      O9     2 C8   C10 
CONECT      C10    4 O9   C11 1H10 2H10 
CONECT      C11    4 C10  O12 1H11 2H11 
CONECT      O12    2 C11  C13 
CONECT      C13    4 O12  C14 1H13 2H13 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14  C16 
CONECT      C16    4 O15  C17 1H16 2H16 
CONECT      C17    4 C16  O18 1H17 2H17 
CONECT      O18    2 C17  C19 
CONECT      C19    4 O18  C20 1H19 2H19 
CONECT      C20    4 C19  O21 1H20 2H20 
CONECT      O21    2 C20  HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      HO2    1 O21 
END
HET    C8E             55
HETNAM     C8E (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
FORMUL      C8E    C16 H34 O5

RESIDUE   C94     37
CONECT      O4     1 S2  
CONECT      S2     4 O4   O3   N6   C16 
CONECT      O3     1 S2  
CONECT      N6     3 S2  1H6N 2H6N 
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  2H3N 
CONECT      N2     3 C9   C8  1H3N 
CONECT      C8     3 C7   N2   O1  
CONECT      O1     1 C8  
CONECT     1H6N    1 N6  
CONECT     2H6N    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     1H3N    1 N2  
CONECT     2H3N    1 N3  
END
HET    C94             37
HETNAM     C94 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)
HETNAM   2 C94 METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)
HETNAM   3 C94 BENZENESULFONAMIDE
FORMUL      C94    C15 H10 N3 O4 F3 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  2H3N 
CONECT      N2     3 C9   C8  1H3N 
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     1H3N    1 N2  
CONECT     2H3N    1 N3  
END
HET    C95             32
HETNAM     C95 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)
HETNAM   2 C95 METHYL]FURAN-2-YL}BENZOIC ACID
FORMUL      C95    C15 H10 N2 O4 S1

RESIDUE   C96     37
CONECT      O4     1 S2  
CONECT      S2     4 O4   N6   C16  O3  
CONECT      O3     1 S2  
CONECT      N6     3 S2  1H6N 2H6N 
CONECT      C16    3 S2   C17  C15 
CONECT      C15    3 C16  H15  C14 
CONECT      C14    3 C15  H14  C13 
CONECT      C13    3 C14  C4   C18 
CONECT      C18    3 C13  H18  C17 
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  2H3N 
CONECT      N2     3 C9   C8  1H3N 
CONECT      C8     3 C7   N2   O1  
CONECT      C20    4 C6  1H20 2H20 3H20 
CONECT      O1     1 C8  
CONECT     1H6N    1 N6  
CONECT     2H6N    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     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H3N    1 N2  
CONECT     2H3N    1 N3  
END
HET    C96             37
HETNAM     C96 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)
HETNAM   2 C96 ETHYL]-2-FURYL}BENZENESULFONAMIDE
FORMUL      C96    C15 H13 N3 O4 S2

RESIDUE   C99     30
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1  OG1  HB1 
CONECT      CG1    4 CB1 1HG1 2HG1 3HG1 
CONECT      OG1    2 CB1 HOG1 
CONECT      C1     4 CA1  N2   O1   N3  
CONECT      O1     2 C1   HO1 
CONECT      N2     3 C1   CA2  HN2 
CONECT      N3     3 C1   CA3  C2  
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   O4  
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  OXT  O3  
CONECT      O3     2 C3   HO3 
CONECT      O4     1 CA2 
CONECT      OXT    1 C3  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
CONECT      HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     HOG1    1 OG1 
CONECT      HO1    1 O1  
CONECT      HN2    1 N2  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO3    1 O3  
END
HET    C99             30
HETSYN     C99 CHROMOPHORE (THR-PHE-GLY)
HETNAM     C99 {(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,
HETNAM   2 C99 5-DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID
FORMUL      C99    C8 H13 N3 O6

RESIDUE   CA       1
CONECT     CA      0
END
HET    CA               1
HETNAM     CA  CALCIUM ION
FORMUL      CA     CA1 2+

RESIDUE   CA1     17
CONECT      CX5    4 H1   CX6 1HX5 2HX5 
CONECT      CX6    4 CX5  H2   H3   CX7 
CONECT      CX7    3 CX6  OX8  OX9 
CONECT      OX8    1 CX7 
CONECT      OX9    2 CX7  CJ1 
CONECT      CJ1    4 OX9  H4   H5   CJ2 
CONECT      CJ2    4 CJ1  H6   H7   H8  
CONECT      H1     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 
CONECT     1HX5    1 CX5 
CONECT     2HX5    1 CX5 
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  1H2C 2H2C 
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  1H6C 2H6C 
CONECT      C8     4 C3   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   O11 1H10 2H10 
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     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      HA     1 C3  
CONECT      H4     1 C4  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      HB     1 O4  
CONECT      H5     1 C5  
CONECT      HC     1 O5  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H17    1 C17 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
END
HET    CA2             44
HETSYN     CA2 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-
HETSYN   2 CA2 CARBOXYLIC A CID
HETNAM     CA2 (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)
HETNAM   2 CA2 CYCLOHEXANECARBOXYLIC 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  1H6  2H6  
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' 2HO' 
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' 1H5' 2H5' 
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 1HP9 2HP9 
CONECT      CPA    4 CP8 1HPA 2HPA 3HPA 
CONECT      CPB    4 CP8 1HPB 2HPB 3HPB 
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 1HP5 2HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2  HP1 
CONECT      CP2    4 NP1  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  S   1HP1 2HP1 
CONECT      S      2 CP1  CA1 
CONECT      CT2    4 CT3  CT1 1HT2 2HT2 
CONECT      CT3    3 CT2  CT4  CT6 
CONECT      CT4    3 CT3  CT5 0CT1 
CONECT      CT5    3 CT4  NT6  CT7 
CONECT     0CT1    3 CT4  CT9 0HT1 
CONECT      CT6    3 CT3  NT6  HT6 
CONECT      NT6    3 CT5  CT6 6HNT 
CONECT      CT7    3 CT5  CT8  HT7 
CONECT      CT9    30CT1  CT8  HT9 
CONECT      CT8    3 CT7  CT9  HT8 
CONECT      CA1    4 S    CA3 1HA1 2HA1 
CONECT      CA2    3 OA2  NT1  CA5 
CONECT      OA2    1 CA2 
CONECT      NT1    3 CA2  CT1  HT1 
CONECT      CT1    4 CT2  NT1 1HT1 2HT1 
CONECT      CA3    4 CA1  CA4 1HA3 2HA3 
CONECT      CA4    4 CA3  CA5 1HA4 2HA4 
CONECT      CA5    4 CA2  CA4 1HA5 2HA5 
xxCONECT      H32    1 O32 
xxCONECT      H33    1 O33 
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      H12    1 O12 
xxCONECT      H22    1 O22 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     1HPA    1 CPA 
CONECT     2HPA    1 CPA 
CONECT     3HPA    1 CPA 
CONECT     1HPB    1 CPB 
CONECT     2HPB    1 CPB 
CONECT     3HPB    1 CPB 
CONECT      HP7    1 CP7 
CONECT      HP3    1 OP3 
CONECT      HP2    1 NP2 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT      HP1    1 NP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
CONECT      HT1    1 NT1 
CONECT     1HT1    1 CT1 
CONECT     2HT1    1 CT1 
CONECT     1HT2    1 CT2 
CONECT     2HT2    1 CT2 
CONECT      HT6    1 CT6 
CONECT     6HNT    1 NT6 
CONECT      HT7    1 CT7 
CONECT      HT8    1 CT8 
CONECT      HT9    1 CT9 
CONECT     0HT1    10CT1 
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 C3   C5   H4  
CONECT      C14    4 C13  C15  C8   H14 
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7  CL6  
CONECT      C11    4 C12  C9  1H11 2H11 
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   C1   C19 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C14  C12  C17  C18 
CONECT      C3     3 C4   C2   O3  
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C1     4 C10  C22  C2   H1  
CONECT      C22    4 C1   C2  1H22 2H22 
CONECT      C2     4 C3   C1   C22  H2  
CONECT      O3     1 C3  
CONECT     CL6     1 C6  
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17  C20 
CONECT      C20    3 C17  O20  C21 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      O20    1 C20 
CONECT      O17    2 C17  C23 
CONECT      C23    3 O17  C24  O23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      O23    1 C23 
CONECT      H4     1 C4  
CONECT      H14    1 C14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H1     1 C1  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H2     1 C2  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    CA4             58
HETNAM     CA4 CYPROTERONE ACETATE
FORMUL      CA4    C24 H29 O4 CL1

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  1HN6 2HN6 
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' 2HO' 
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' 1H5' 2H5' 
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 1HP9 2HP9 
CONECT      CPA    4 CP8 1HCA 2HCA 3HCA 
CONECT      CPB    4 CP8 1HCB 2HCB 3HCB 
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 1HP5 2HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2  HP1 
CONECT      CP2    4 NP1  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  S   1HP1 2HP1 
CONECT      S      2 CP1  CA1 
CONECT      CT2    4 CT3  CT1 1HT2 2HT2 
CONECT      CT3    3 CT2  CT4  CT6 
CONECT      CT4    3 CT3  CT5 0CT1 
CONECT      CT5    3 CT4  NT6  CT7 
CONECT     0CT1    3 CT4  CT9 0HT1 
CONECT      CT6    3 CT3  NT6  HT6 
CONECT      NT6    3 CT5  CT6 6HNT 
CONECT      CT7    3 CT5  CT8  HT7 
CONECT      CT9    30CT1  CT8 BR   
CONECT      CT8    3 CT7  CT9  HT8 
CONECT      CA1    4 S    CA2 1HA1 2HA1 
CONECT      CA2    3 CA1  OA2  NT1 
CONECT      OA2    1 CA2 
CONECT      NT1    3 CA2  CT1  HT1 
CONECT      CT1    4 CT2  NT1 1HT1 2HT1 
CONECT     BR      1 CT9 
xxCONECT      H32    1 O32 
xxCONECT      H33    1 O33 
CONECT     2HO'    1 O2' 
CONECT      H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
xxCONECT      H12    1 O12 
xxCONECT      H22    1 O22 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     1HCA    1 CPA 
CONECT     2HCA    1 CPA 
CONECT     3HCA    1 CPA 
CONECT     1HCB    1 CPB 
CONECT     2HCB    1 CPB 
CONECT     3HCB    1 CPB 
CONECT      HP7    1 CP7 
CONECT      HP3    1 OP3 
CONECT      HP2    1 NP2 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT      HT1    1 NT1 
CONECT     1HT1    1 CT1 
CONECT     2HT1    1 CT1 
CONECT     1HT2    1 CT2 
CONECT     2HT2    1 CT2 
CONECT      HT6    1 CT6 
CONECT     6HNT    1 NT6 
CONECT      HT7    1 CT7 
CONECT      HT8    1 CT8 
CONECT     0HT1    10CT1 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT      HP1    1 NP1 
END
HET    CA5            111
HETNAM     CA5 COA-S-ACETYL 5-BROMOTRYPTAMINE
FORMUL      CA5    C33 H47 N9 O17 BR1 P3 S1

RESIDUE   CAA     94
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C1  
CONECT      C1     3PS1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2' 2H2' 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     1 C3  
CONECT      C4     4 C3  1H4' 2H4' 3H4' 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H2'    1 C2  
CONECT     2H2'    1 C2  
CONECT     1H4'    1 C4  
CONECT     2H4'    1 C4  
CONECT     3H4'    1 C4  
END
HET    CAA             94
HETNAM     CAA ACETOACETYL-COENZYME A
FORMUL      CAA    C25 H40 N7 O18 P3 S1

RESIDUE   CAB     18
CONECT      C1     3 C2   O1   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N4   C4'  H4  
CONECT      C4'    3 C4   O1'  O2' 
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      O1     1 C1  
CONECT      O1'    1 C4' 
CONECT      O2'    2 C4'  HO2 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
xxCONECT      HO2    1 O2' 
END
HET    CAB             18
HETNAM     CAB 4-CARBOXY-4-AMINOBUTANAL
FORMUL      CAB    C5 H9 N1 O3

RESIDUE   CAC     11
CONECT     AS      4 O1   O2   C1   C2  
CONECT      O1     1AS   
CONECT      O2     1AS   
CONECT      C1     4AS   1H1  2H1  3H1  
CONECT      C2     4AS   1H2  2H2  3H2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    CAC             11
HETNAM     CAC CACODYLATE ION
FORMUL      CAC    C2 H6 O2 AS1 1-

RESIDUE   CAD     12
CONECT     AS      4 C1   C2   O1   O2  
CONECT      C1     4AS   1H1  2H1  3H1  
CONECT      C2     4AS   1H2  2H2  3H2  
CONECT      O1     2AS    HO1 
CONECT      O2     1AS   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      HO1    1 O1  
END
HET    CAD             12
HETSYN     CAD HYDROXYDIMETHYLARSINE OXIDE
HETNAM     CAD CACODYLIC ACID
FORMUL      CAD    C2 H7 O2 AS1

RESIDUE   CAE     28
CONECT      C1     4 C2   C6   C7   C10 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C7   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C1   C4   C8   C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    4 C1  1H10 2H10 3H10 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    CAE             28
HETNAM     CAE CAMPHANE
FORMUL      CAE    C10 H18

RESIDUE   CAF     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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    4AS   1HE1 2HE1 3HE1 
CONECT      CE2    4AS   1HE2 2HE2 3HE2 
CONECT      O1     1AS   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     3HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     3HE2    1 CE2 
END
HET    CAF             23
HETSYN     CAF CYSTEIN-S-YL CACODYLATE
HETNAM     CAF S-DIMETHYLARSINOYL-CYSTEINE
FORMUL      CAF    C5 H12 N1 O3 AS1 S1

RESIDUE   CAG     66
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG   C'  
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   H1  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C'     4 O3G  CM'  C1'  H'  
CONECT      CM'    4 C'  1HCM 2HCM 3HCM 
CONECT      C1'    3 C'   C2'  C6' 
CONECT      C2'    3 C1'  C3'  N2' 
CONECT      N2'    3 C2' 1O2' 2O2' 
CONECT     1O2'    1 N2' 
CONECT     2O2'    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     2HOG    1 O2G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT      H'     1 C'  
CONECT     1HCM    1 CM' 
CONECT     2HCM    1 CM' 
CONECT     3HCM    1 CM' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      HO2    1 O2* 
CONECT      HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
END
HET    CAG             66
HETNAM     CAG GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL
HETNAM   2 CAG ESTER]
FORMUL      CAG    C18 H23 N6 O16 P3

RESIDUE   CAH     28
CONECT      C1     4 C2   C6   C7   C10 
CONECT      C2     3 C1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C7   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C1   C4   C8   C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    4 C1  1H10 2H10 3H10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    CAH             28
HETNAM     CAH 5-EXO-HYDROXYCAMPHOR
FORMUL      CAH    C10 H16 O2

RESIDUE   CAI    126
CONECT      C20    4 C21  C6  1H20 2H20 
CONECT      C21    3 C20  O21  H21 
CONECT      O21    1 C21 
CONECT      C1     3 C2   O1   O15 
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H7  2H7  
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 1H14 2H14 
CONECT      C15    4 C14  C16  O15  H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C22    4 C8  1H22 2H22 3H22 
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 1H6A 2H6A 3H6A 
CONECT      C7A    4 N3A 1H7A 2H7A 3H7A 
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 1H2B 2H2B 
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 1H6B 2H6B 3H6B 
CONECT      C7B    4 C3B 1H7B 2H7B 3H7B 
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 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C  C5C HC3C 
CONECT      C4C    4 C3C 1H4C 2H4C 3H4C 
CONECT      C5C    4 C3C 1H5C 2H5C 3H5C 
CONECT      O1C    1 C1C 
CONECT      C17    3 C18  O3   O17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    4 O4  1H19 2H19 3H19 
CONECT      O3     2 C3   C17 
CONECT      O17    1 C17 
CONECT      C8A    4 N3A 1H8A 2H8A 3H8A 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     HC1A    1 C1A 
CONECT     HC2A    1 C2A 
CONECT     HC3A    1 C3A 
CONECT     HC4A    1 C4A 
CONECT     HC5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
CONECT     3H8A    1 C8A 
CONECT     HC1B    1 C1B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     HC4B    1 C4B 
CONECT     HC5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     3H6B    1 C6B 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT     3H7B    1 C7B 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     HC3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     3H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     3H5C    1 C5C 
CONECT     HO3B    1 O3B 
CONECT     HO2A    1 O2A 
END
HET    CAI            126
HETNAM     CAI CARBOMYCIN A
FORMUL      CAI    C42 H67 N1 O16

RESIDUE   CAK     31
CONECT      OAN    1 PAM 
CONECT      PAM    4 OAN  OAL  OAO  OAP 
CONECT      OAO    2 PAM  HAO 
CONECT      OAP    2 PAM  HAP 
CONECT      OAL    2 PAM  CAK 
CONECT      CAK    4 OAL  CAF 1HAK 2HAK 
CONECT      CAF    4 CAK  CAE  HAF  CAA 
CONECT      CAA    4 CAF  HAA  OAG  CAB 
CONECT      OAG    2 CAA  HAG 
CONECT      CAB    4 CAA  HAB  OAH  CAC 
CONECT      OAH    2 CAB  HAH 
CONECT      CAC    4 CAB  CAD  HAC  OAI 
CONECT      OAI    2 CAC  HAI 
CONECT      CAD    4 CAC  OAJ  HAD  CAE 
CONECT      OAJ    2 CAD  HAJ 
CONECT      CAE    4 CAF  CAD 1HAE 2HAE 
CONECT      HAJ    1 OAJ 
CONECT      HAD    1 CAD 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
xxCONECT      HAO    1 OAO 
xxCONECT      HAP    1 OAP 
CONECT      HAA    1 CAA 
CONECT      HAG    1 OAG 
CONECT      HAB    1 CAB 
CONECT      HAH    1 OAH 
CONECT      HAC    1 CAC 
CONECT      HAI    1 OAI 
END
HET    CAK             31
HETSYN     CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]
HETSYN   2 CAK METHYL PHOSPHORIC ACID
HETNAM     CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]
HETNAM   2 CAK METHYL DIHYDROGEN PHOSPHATE
FORMUL      CAK    C7 H15 O8 P1

RESIDUE   CAL     51
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HZ  2HZ  
CONECT      CH     4 CA   CM   OH   HH  
CONECT      OH     2 CH   HO  
CONECT      CM     4 CH   CA2 1HM  2HM  
CONECT      CA2    4 CM   C    CB2  HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD3  CD4  HG2 
CONECT      CD3    4 CG2 1HD3 2HD3 3HD3 
CONECT      CD4    4 CG2 1HD4 2HD4 3HD4 
CONECT      C      3 CA2  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT      HH     1 CH  
CONECT      HO     1 OH  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HG2    1 CG2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     3HD3    1 CD3 
CONECT     1HD4    1 CD4 
CONECT     2HD4    1 CD4 
CONECT     3HD4    1 CD4 
xxCONECT      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   C3   O   
CONECT      O      1 C2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C7   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C1   C4   C8   C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    4 C1  1H10 2H10 3H10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    CAM             27
HETNAM     CAM CAMPHOR
FORMUL      CAM    C10 H16 O1

RESIDUE   CAN     19
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   OG  1HG  2HG  
CONECT      OG     2 CG   NZ  
CONECT      NZ     3 OG  1HNZ 2HNZ 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HNZ    1 NZ  
CONECT     2HNZ    1 NZ  
xxCONECT      HXT    1 OXT 
END
HET    CAN             19
HETNAM     CAN CANALINE
FORMUL      CAN    C4 H10 N2 O3

RESIDUE   CAO     85
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2  PO1  
CONECT     PO1     2PS1  1HOS 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1HOS    1PO1  
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  1H1  2H1  
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  1H5  2H5  
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  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT      HO7    1 O7  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    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      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
END
HET    CAQ             14
HETSYN     CAQ 1,2-DIHYDROXYBENZENE
HETNAM     CAQ CATECHOL
FORMUL      CAQ    C6 H6 O2

RESIDUE   CAR     35
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT     1HN4    1 N4  
CONECT     2HN4    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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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    4AS   1HE1 2HE1 3HE1 
CONECT      CE2    4AS   1HE2 2HE2 3HE2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     3HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     3HE2    1 CE2 
END
HET    CAS             22
HETNAM     CAS S-(DIMETHYLARSENIC)CYSTEINE
FORMUL      CAS    C5 H12 N1 O2 AS1 S1

RESIDUE   CAT     50
CONECT      C1     4 C2   NE1 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      CA1    4 NE1 1HA1 2HA1 3HA1 
CONECT      CB1    4 NE1 1HB1 2HB1 3HB1 
CONECT      CC1    4 NE1 1HC1 2HC1 3HC1 
CONECT      NE1    4 C1   CA1  CB1  CC1 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     3HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT     1HC1    1 CC1 
CONECT     2HC1    1 CC1 
CONECT     3HC1    1 CC1 
END
HET    CAT             50
HETNAM     CAT DODECANE-TRIMETHYLAMINE
FORMUL      CAT    C15 H34 N1 1+

RESIDUE   CAV     49
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HZ  2HZ  
CONECT      CH     4 CA   CB1  OH   HH  
CONECT      OH     2 CH   HO  
CONECT      CB1    4 CH   CA*  OB1  HB1 
CONECT      CA*    4 CB1  C    CB*  HA* 
CONECT      CB*    4 CA*  CG1  CG2  HB* 
CONECT      CG1    4 CB* 1HG1 2HG1 3HG1 
CONECT      CG2    4 CB* 1HG2 2HG2 3HG2 
CONECT      OB1    2 CB1 1HOB 
CONECT      C      3 CA*  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT      HH     1 CH  
CONECT      HO     1 OH  
CONECT      HB1    1 CB1 
CONECT     1HOB    1 OB1 
CONECT      HA*    1 CA* 
CONECT      HB*    1 CB* 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
END
HET    CAV             49
HETNAM     CAV 5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-
HETNAM   2 CAV HEXANOIC ACID
FORMUL      CAV    C15 H29 N1 O4

RESIDUE   CAX     31
CONECT      O3     2 HO3  C10 
CONECT      C10    4 O3   H10  O2   C9  
CONECT      O2     2 C10  HO2 
CONECT      C9     4 C10 1H9  2H9   C1  
CONECT      C1     4 C9   H1   C5   C2  
CONECT      C2     4 C1   C3   C8   C7  
CONECT      C8     4 C2  1H8  2H8  3H8  
CONECT      C7     4 C2  1H7  2H7  3H7  
CONECT      C3     4 C2   C4   H3   C6  
CONECT      C6     4 C3  1H6  2H6  3H6  
CONECT      C4     3 C3   C5   O1  
CONECT      O1     1 C4  
CONECT      C5     4 C1   C4  1H5  2H5  
CONECT      HO3    1 O3  
CONECT      H10    1 C10 
CONECT      HO2    1 O2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H1     1 C1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    CAX             31
HETSYN     CAX (2S,4S)-ALPHA-CAMPHOLINIC ACID
HETNAM     CAX (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-
HETNAM   2 CAX TRIMETHYLCYCLOPENTANONE
FORMUL      CAX    C10 H18 O3

RESIDUE   CAY     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SD  1HB  2HB  
CONECT      CG     4 CE   SD  1HG  2HG  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HF2    1 OF2 
xxCONECT      HXT    1 OXT 
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  1HC2 2HC2 
CONECT      C3     3 C2   C3'  C4  
CONECT      C3'    3 C3  1HC3 2HC3 
CONECT      C4     3 C3   C4'  N5  
CONECT      C4'    3 C4   O4A  O4B 
CONECT      O4A    2 C4' OH4A 
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 NH10 
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 CH15 
CONECT      S16    2 C15  C17 
CONECT      C17    3 S16  N18  N19 
CONECT      N18    3 C17 1H18 2H18 
CONECT      N19    2 C14  C17 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C21    3 C18  O2A  O2B 
CONECT      O2A    2 C21 OH2A 
CONECT      O2B    1 C21 
CONECT     OH2A    1 O2A 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT     CH15    1 C15 
CONECT     NH10    1 N10 
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HC6    1 C6  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3' 
CONECT     2HC3    1 C3' 
CONECT     OH4A    1 O4A 
END
HET    CAZ             50
HETNAM     CAZ ACYLATED CEFTAZIDIME
FORMUL      CAZ    C17 H19 N5 O7 S2

RESIDUE   CB1     26
CONECT      C      3 C1   C8  1H   
CONECT      C1     3 C    C2   N   
CONECT      C2     3 C1   C4   C3  
CONECT      C4     3 C2   C5  1H4  
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  1HN1 2HN1 
CONECT      O      1 C3  
CONECT      N6     3 C5   C7   C9  
CONECT      C7     4 N6   C9  1H7  2H7  
CONECT      C9     4 N6   C7  1H9  2H9  
CONECT      N3     3 C8   O3   O4  
CONECT      O3     1 N3  
CONECT      O4     1 N3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H4     1 C4  
CONECT     1H      1 C   
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    CB1             26
HETSYN     CB1 CB1954
HETNAM     CB1 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE
FORMUL      CB1    C9 H8 N4 O5

RESIDUE   CB2     35
CONECT      O3*    2 H3T  C3* 
CONECT      C3*    4 O3*  H3*  C2*  C4* 
CONECT      C2*    4 C3* 1H2*  O2*  C1* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 C2*  H1*  O4*  N1  
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 C3*  O4*  H4*  C5* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
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   H6   C5  
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  1HN4 2HN4 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT      H6     1 C6  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    CB2             35
HETSYN     CB2 5-BROMO-CYTIDINEMONOPHOSPHATE
HETNAM     CB2 PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-
HETNAM   2 CB2 PYRIMIDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-
HETNAM   3 CB2 YLMETHYL] ESTER
FORMUL      CB2    C9 H13 N3 O8 BR1 P1

RESIDUE   CB3     58
CONECT      N1     3 C2   C8A  HN1 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
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 1H9  2H9  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      CP1    4 N10  CP2 1HP1 2HP1 
CONECT      CP2    2 CP1  CP3 
CONECT      CP3    2 CP2  HP3 
CONECT      HN1    1 N1  
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
CONECT     1HP1    1 CP1 
CONECT     2HP1    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   OHB1 
CONECT      OB2    2 B   OHB2 
CONECT      C7     4 B    N10 1HC7 2HC7 
CONECT      N10    3 C7   C11 NH10 
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 CH15 
CONECT      S16    2 C15  C17 
CONECT      C17    3 S16  N18  N19 
CONECT      N18    3 C17 1H18 2H18 
CONECT      N19    2 C14  C17 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C21    3 C18  O2A  O2B 
CONECT      O2A    1 C21 
CONECT      O2B    2 C21 OH2B 
CONECT     OHB1    1 OB1 
CONECT     OHB2    1 OB2 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     NH10    1 N10 
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT     CH15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     OH2B    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    H15 C10 N4 O6 B1 S1

RESIDUE   CB5     45
CONECT      B7     6 C2   B8   B11  B12  H7  CO   
CONECT     CO     10 B7   C1   C2   B4   B8   C21  C22  B24  B27  B28 
CONECT      B24    5CO    C21  B28  B29  H24 
CONECT      B29    5 B24  B28  B32  B30  H29 
CONECT      B25    5 C21  B26  B9   B30  H25 
CONECT      B30    6 B29  B25  B26  B31  B32  H30 
CONECT      B32    6 B29  B30  B28  B27  B31  H32 
CONECT      B31    6 B30  B32  C22  B27  B26  H31 
CONECT      B26    6 B25  B30  B31  C21  C22  H26 
CONECT      C22    6CO    B31  B26  C21  B27  H22 
CONECT      B27    6CO    B32  B31  C22  B28  H27 
CONECT      B8     6 B7  CO    B4   B9   B12  H8  
CONECT      B4     5CO    B8   C1   B9   H4  
CONECT      B9     7 B25  B8   B4   B12  B5   B10  H9  
CONECT      B5     5 B9   C1   B6   B10  H5  
CONECT      B12    6 B7   B8   B9   B11  B10  H12 
CONECT      B11    6 B7   B12  C2   B6   B10  H11 
CONECT      B6     6 B5   B11  C1   C2   B10  H6  
CONECT      C2     6 B7  CO    B11  B6   C1   H2  
CONECT      C1     6CO    B4   B5   B6   C2   H1  
CONECT      B28    6CO    B24  B29  B32  B27  H28 
CONECT      C21    6CO    B24  B25  B26  C22  H21 
CONECT      B10    6 B9   B5   B12  B11  B6   H10 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 B4  
CONECT      H5     1 B5  
CONECT      H6     1 B6  
CONECT      H7     1 B7  
CONECT      H8     1 B8  
CONECT      H9     1 B9  
CONECT      H10    1 B10 
CONECT      H11    1 B11 
CONECT      H12    1 B12 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 B24 
CONECT      H25    1 B25 
CONECT      H26    1 B26 
CONECT      H27    1 B27 
CONECT      H28    1 B28 
CONECT      H29    1 B29 
CONECT      H30    1 B30 
CONECT      H31    1 B31 
CONECT      H32    1 B32 
END
HET    CB5             45
HETNAM     CB5 COBALT BIS(1,2-DICARBOLLIDE)
FORMUL      CB5    C4 H22 B18 CO1

RESIDUE   CBA     43
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C5   C4A 
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      C6     3 N1   C5   H6  
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 C5A  P   
CONECT      N      3 C4A  CA   HN  
CONECT      CA     4 N    CB   OA   C   
CONECT      OA     2 CA   HOA 
CONECT      CB     4 CA   CG   OB   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  2HOD 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN     1 N   
CONECT      HOA    1 OA  
CONECT      HB     1 CB  
CONECT      HOB    1 OB  
xxCONECT      HOT    1 OT  
CONECT     2HOD    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   HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C4   N7  
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT      N7     3 C3   C8   C10 
CONECT      C8     3 N7   C9   C31 
CONECT      C9     3 C4   C8   HC9 
CONECT      C10    4 N7   C11 1H10 2H10 
CONECT      C11    3 C10  C14  C18 
CONECT      C14    3 C11  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    4 C16  C18  C19  H17 
CONECT      C18    2 C11  C17 
CONECT      C19    3 C17  N20  N21 
CONECT      N20    3 C19 1H20 2H20 
CONECT      N21    2 C19  H21 
CONECT      C31    3 C8   O32  O49 
CONECT      O32    2 C31  C33 
CONECT      C33    4 O32  C34 1H33 2H33 
CONECT      C34    3 C33  C37  C41 
CONECT      C37    3 C34  C38  H37 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    4 C39  C41  C42  H40 
CONECT      C41    2 C34  C40 
CONECT      C42    3 C40  N43  N44 
CONECT      N43    3 C42 1H43 2H43 
CONECT      N44    2 C42  H44 
CONECT      O49    1 C31 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT      H21    1 N21 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT     1H43    1 N43 
CONECT     2H43    1 N43 
CONECT      H44    1 N44 
END
HET    CBB             55
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  N33  O38  O39 
CONECT      O38    1 S1  
CONECT      O39    1 S1  
CONECT      N33    3 S1   N32  H33 
CONECT      N32    3 N33  C39  H32 
CONECT      C39    3 N32  C54  O37 
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  C52  C50 
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      H32    1 N32 
CONECT      H33    1 N33 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
CONECT      H43    1 C43 
CONECT      H42    1 C42 
CONECT      H53    1 C53 
CONECT      H49    1 C49 
CONECT      H47    1 C47 
CONECT      H52    1 C52 
END
HET    CBC             37
HETNAM     CBC N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)
HETNAM   2 CBC BENZENESULFONOHYDRAZIDE
FORMUL      CBC    C16 H10 N2 O4 CL1 F3 S1

RESIDUE   CBD     71
CONECT      C1     3 C2   C14  SA  
CONECT      SA     4 C1   O1A  O2A  O3A 
CONECT      O1A    1 SA  
CONECT      O2A    1 SA  
CONECT      O3A    2 SA  3HOA 
CONECT      C2     3 C1   C3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     3 C2   C4   C12 
CONECT      C4     3 C3   C5   O4  
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  C12  O11 
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 CB2  CB6  SB  
CONECT      SB     4 CB1  O1B  O2B  O3B 
CONECT      O1B    1 SB  
CONECT      O2B    1 SB  
CONECT      O3B    2 SB  3HOB 
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  NC3 CL   
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 CD2  CD6  SD  
CONECT      SD     4 CD1  O1D  O2D  O3D 
CONECT      O1D    1 SD  
CONECT      O2D    1 SD  
CONECT      O3D    2 SD  3HOD 
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     3HOA    1 O3A 
CONECT     1HN2    1 N2  
CONECT     2HN2    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     3HOB    1 O3B 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB6    1 CB6 
CONECT      HNC    1 NC  
CONECT      HND    1 ND  
CONECT     3HOD    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 N7 O11 CL1 S3

RESIDUE   CBE     29
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C3   O7  
CONECT      C3     3 C2   C8   S4  
CONECT      S4     2 C3   C5  
CONECT      C5     4 S4   C6  1H5  2H5  
CONECT      C6     4 C5   O7  1H6  2H6  
CONECT      O7     2 C2   C6  
CONECT      C8     3 C3   N10  O9  
CONECT      O9     1 C8  
CONECT      N10    3 C8   H10  C11 
CONECT      C11    3 N10  C16  C12 
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      H10    1 N10 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
END
HET    CBE             29
HETSYN     CBE 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID;
HETSYN   2 CBE CARBOXIN; CBX
HETNAM     CBE 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-
HETNAM   2 CBE CARBOXAMIDE
FORMUL      CBE    C12 H13 N1 O2 S1

RESIDUE   CBF     28
CONECT      O6     2 HO6  C6  
CONECT      C6     4 O6  1H6  2H6   C5  
CONECT      C5     4 C6   H5   O5   C4  
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  1HN1 2HN1 
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C5   C3   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO1    1 O1  
CONECT     1HN1    1 N1  
CONECT     2HN1    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
HETNAM     CBF C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE
FORMUL      CBF    C7 H13 N1 O7

RESIDUE   CBG      8
CONECT      C1     2 C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2  1H3  2H3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    CBG              8
HETNAM     CBG PROPANAL
FORMUL      CBG    C3 H4 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 1H15 2H15 
CONECT      C16    4 C14  C17 1H16 2H16 
CONECT      C17    4 C16  S18 1H17 2H17 
CONECT      S18    2 C17  C19 
CONECT      C19    4 S18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H10 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  O25  O24 
CONECT      O25    1 C23 
CONECT      O24    2 C23  H24 
xxCONECT      H24    1 O24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H10    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT      H14    1 C14 
CONECT      H11    1 O11 
END
HET    CBH             32
HETNAM     CBH S-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE
FORMUL      CBH    C9 H17 N1 O4 S1

RESIDUE   CBI     45
CONECT      C1     4 C2   O4'  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  1H6  2H6  
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      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' 1H6' 2H6' 
CONECT      O1'    2 C1' 'HO1 
CONECT      O2'    2 C2' 'HO2 
CONECT      O3'    2 C3' 'HO3 
CONECT      O4'    2 C1   C4' 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO1    1 O1' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO6    1 O6' 
END
HET    CBI             45
HETNAM     CBI CELLOBIOSE
FORMUL      CBI    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  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   O18  O19 
CONECT      N11    3 C1   C12  C15 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12 CL14 1H13 2H13 
CONECT     CL14    1 C13 
CONECT      C15    4 N11  C16 1H15 2H15 
CONECT      C16    4 C15 CL17 1H16 2H16 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
xxCONECT      HO9    1 O19 
END
HET    CBL             38
HETNAM     CBL CHLORAMBUCIL
FORMUL      CBL    C14 H19 N1 O2 CL2

RESIDUE   CBM      7
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      O1     1 C1  
CONECT      O2     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    CBM              7
HETNAM     CBM CARBOXYMETHYL GROUP
FORMUL      CBM    C2 H3 O2

RESIDUE   CBN     86
CONECT      C7     4 O1  1H7  2H7  3H7  
CONECT      C8     4 C24 1H8  2H8  3H8  
CONECT      C12    4 C24 1H12 2H12 3H12 
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    3CL1   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 1H25 2H25 
CONECT      C26    3 C25  C29  H26 
CONECT      C29    3 C26  C30  C34 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C34    4 C29 1H34 2H34 3H34 
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  1H6  2H6  3H6  
CONECT      C10    3 O2   C3   O10 
CONECT      O10    1 C10 
CONECT      O11    2 C22  H11 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HN2    1 N2  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H21    1 C21 
CONECT      H11    1 O11 
CONECT      H22    1 C22 
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H35    1 C35 
CONECT      H33    1 C33 
CONECT      H5     1 O5  
CONECT      HN1    1 N1  
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H9     1 O9  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    CBN             86
HETNAM     CBN CLOROBIOCIN
FORMUL      CBN    C35 H37 N2 O11 CL1

RESIDUE   CBO     91
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18  C23  C28 
CONECT      C18    4 C13  C17  C20  H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22  C33  C34 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C17  C22 1H23 2H23 
CONECT      C24    4 C4  1H24 2H24 3H24 
CONECT      C25    4 C4  1H25 2H25 3H25 
CONECT      C26    4 C8  1H26 2H26 3H26 
CONECT      C27    4 C14 1H27 2H27 3H27 
CONECT      C28    4 C17 1H28 2H28 3H28 
CONECT      C29    3 C30  O3   O29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  O32  O33 
CONECT      C33    3 C21  O34  O35 
CONECT      C34    4 C21 1H34 2H34 3H34 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
xxCONECT      H33    1 O33 
xxCONECT      H35    1 O35 
END
HET    CBO             91
HETNAM     CBO CARBENOXOLONE
FORMUL      CBO    C34 H50 O7

RESIDUE   CBP     48
CONECT      O1     2 N2  IHO1 
CONECT      N2     3 O1   C3  1HN2 
CONECT      C3     3 N2   O4   C5  
CONECT      O4     1 C3  
CONECT      C5     4 C3   C6  1HC5 2HC5 
CONECT      C6     4 C5   C7   C11  S12 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C7   O9  1HC8 2HC8 
CONECT      O9     2 C8   C10 
CONECT      C10    4 O9   C11 1H10 2H10 
CONECT      C11    4 C6   C10 1H11 2H11 
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 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19  O21 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C15  C19 1H20 
CONECT      O21    2 C18  C22 
CONECT      C22    3 O21  C23  C27 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 CL28 
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C22  C26 1H27 
CONECT     CL28    1 C25 
CONECT     IHO1    1 O1  
CONECT     1HN2    1 N2  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H19    1 C19 
CONECT     1H20    1 C20 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H26    1 C26 
CONECT     1H27    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 N1 O6 CL1 S1

RESIDUE   CBQ     26
CONECT      O1     2 HO1  P1  
CONECT      P1     4 O1   O2   O3   C1  
CONECT      O2     1 P1  
CONECT      O3     2 P1   HO3 
CONECT      C1     4 P1   H1   N1   P2  
CONECT      N1     3 C1   HN1  C2  
CONECT      C2     3 N1   N2   C6  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   H3   C4  
CONECT      C4     3 C3  CL1   C5  
CONECT     CL1     1 C4  
CONECT      C5     3 C4   H5   C6  
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 
CONECT      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-
HETSYN   2 CBQ BISPHOSPHONATE
HETNAM     CBQ [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-
HETNAM   2 CBQ PHOSPHONIC ACID
FORMUL      CBQ    C6 H9 N2 O6 CL1 P2

RESIDUE   CBR     34
CONECT     BR      1 C5  
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1H4  2H4  
CONECT      C5     3BR    C6   C4  
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H6     1 C6  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
END
HET    CBR             34
HETNAM     CBR 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      CBR    C9 H13 N3 O7 BR1 P1

RESIDUE   CBS     57
CONECT     AC1     4AC2  AO1  AO5  AH1  
CONECT     AC2     4AC1  AC3  AN2  AH2  
CONECT     AC3     4AC2  AC4  AO3  AH3  
CONECT     AC4     4AC3  AC5  AO4  AH4  
CONECT     AC5     4AC4  AC6  AO5  AH5  
CONECT     AC6     4AC5  AO6  AH61 AH62 
CONECT     AC7     3AC8  AN2  AO7  
CONECT     AC8     4AC7  AH81 AH82 AH83 
CONECT     AN2     3AC2  AC7  AHN2 
CONECT     AO1     2AC1  BC4  
CONECT     AO3     2AC3  AHO3 
CONECT     AO4     2AC4  AHO4 
CONECT     AO5     2AC1  AC5  
CONECT     AO6     2AC6  AHO6 
CONECT     AO7     1AC7  
CONECT     BC1     4BC2  BO1  BO5  BH1  
CONECT     BC2     4BC1  BC3  BN2  BH2  
CONECT     BC3     4BC2  BC4  BO3  BH3  
CONECT     BC4     4AO1  BC3  BC5  BH4  
CONECT     BC5     4BC4  BC6  BO5  BH5  
CONECT     BC6     4BC5  BO6  BH61 BH62 
CONECT     BC7     3BC8  BN2  BO7  
CONECT     BC8     4BC7  BH81 BH82 BH83 
CONECT     BN2     3BC2  BC7  BHN2 
CONECT     BO1     2BC1  BHO1 
CONECT     BO3     2BC3  BHO3 
CONECT     BO5     2BC1  BC5  
CONECT     BO6     2BC6  BHO6 
CONECT     BO7     1BC7  
CONECT     AH1     1AC1  
CONECT     AH2     1AC2  
CONECT     AH3     1AC3  
CONECT     AH4     1AC4  
CONECT     AH5     1AC5  
CONECT     AH61    1AC6  
CONECT     AH62    1AC6  
CONECT     AH81    1AC8  
CONECT     AH82    1AC8  
CONECT     AH83    1AC8  
CONECT     AHN2    1AN2  
CONECT     AHO3    1AO3  
CONECT     AHO4    1AO4  
CONECT     AHO6    1AO6  
CONECT     BH1     1BC1  
CONECT     BH2     1BC2  
CONECT     BH3     1BC3  
CONECT     BH4     1BC4  
CONECT     BH5     1BC5  
CONECT     BH61    1BC6  
CONECT     BH62    1BC6  
CONECT     BH81    1BC8  
CONECT     BH82    1BC8  
CONECT     BH83    1BC8  
CONECT     BHN2    1BN2  
CONECT     BHO1    1BO1  
CONECT     BHO3    1BO3  
CONECT     BHO6    1BO6  
END
HET    CBS             57
HETNAM     CBS DI(N-ACETYL-D-GLUCOSAMINE)
FORMUL      CBS    C16 H28 N2 O11

RESIDUE   CBT     35
CONECT     CL3     1 C29 
CONECT      C29    3CL3   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 1H17 2H17 
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  1H1  2H1  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H20    1 N20 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
END
HET    CBT             35
HETNAM     CBT N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
FORMUL      CBT    C15 H13 N5 CL2

RESIDUE   CBX      4
CONECT      C      2 O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      HO2    1 O2  
END
HET    CBX              4
HETNAM     CBX CARBOXY GROUP
FORMUL      CBX    C1 H1 O2

RESIDUE   CBZ     17
CONECT      C      2 O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    C1' 
CONECT      C1'    4 O2   C1  1H1' 2H1' 
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     1H1'    1 C1' 
CONECT     2H1'    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             17
HETNAM     CBZ CARBOBENZOXY GROUP
FORMUL      CBZ    C8 H7 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 1HC1 
CONECT      N1     3 C1   C3  1HN1 
CONECT      C0     4 C3   N2   C4  1HC0 
CONECT      C3     3 N1   C0   O2  
CONECT      O2     1 C3  
CONECT      N2     3 C0   C12 1HN2 
CONECT      C4     4 C0   C5  1HC4 2HC4 
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C5   C8  1HC6 
CONECT      C7     3 C5   C9  1HC7 
CONECT      C8     3 P1   C6   C10 
CONECT      C9     3 C7   C10 1HC9 
CONECT      C10    3 C8   C9   O3  
CONECT      O3     2 C10  C28 
CONECT      C11    4 C1  1H11 2H11 3H11 
CONECT      C12    3 N2   C13  O4  
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      O4     1 C12 
CONECT      O5     2 C17  C20 
CONECT      C14    3 C1   C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17  C27 
CONECT      C17    3 O5   C16  C18 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18 1H19 
CONECT      C20    4 O5   C21 1H20 2H20 
CONECT      C21    4 C20  C22  C26 1H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C21  C25 1H26 2H26 
CONECT      C27    3 C16  N3   O6  
CONECT      N3     3 C27 1HN3 2HN3 
CONECT      O6     1 C27 
CONECT      C28    4 O3   C29 1H28 2H28 
CONECT      C29    3 C28  O7   O8  
CONECT      O7     1 C29 
CONECT      O8     2 C29  HXT 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H15    1 C15 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1HC1    1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1HN1    1 N1  
CONECT     1HC0    1 C0  
CONECT     1HN2    1 N2  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC7    1 C7  
CONECT     1HC6    1 C6  
CONECT     1HC9    1 C9  
xxCONECT      H10    1 O10 
xxCONECT      HR1    1 OR1 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
xxCONECT      HXT    1 O8  
END
HET    CC0             81
HETNAM     CC0 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-
HETNAM   2 CC0 CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-
HETNAM   3 CC0 PHOSPHONO-PHENOXY)-ACETIC ACID
FORMUL      CC0    C29 H38 N3 O10 P1

RESIDUE   CC1     86
CONECT      C1     4 N1   C11  C14 1HC1 
CONECT      N1     3 C1   C2  1HN1 
CONECT      C2     3 N1   CO   O3  
CONECT      CO     4 C2   N2   C4  1HCO 
CONECT      N2     3 CO   C12 1HN2 
CONECT      C12    3 N2   C13  O4  
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      O4     1 C12 
CONECT      C4     4 CO   C5  1HC4 2HC4 
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C5   C8  1HC6 
CONECT      C8     3 C6   P2   C10 
CONECT      P2     4 C8   OR1  OR2  OR3 
CONECT      OR1    2 P2  1HR1 
CONECT      OR2    1 P2  
CONECT      OR3    2 P2  1HR3 
CONECT      C10    3 C8   P1   C9  
CONECT      P1     4 C10  OR4  OR5  OR6 
CONECT      OR4    2 P1  1HR4 
CONECT      OR5    2 P1  1HR5 
CONECT      OR6    1 P1  
CONECT      C9     3 C10  C7  1HC9 
CONECT      C7     3 C5   C9  1HC7 
CONECT      O3     1 C2  
CONECT      C11    4 C1   C30 1H11 2H11 
CONECT      C30    4 C11  C28 1H30 2H30 
CONECT      C28    4 C30  C31 1H28 2H28 
CONECT      C31    4 C28  C19 1H31 2H31 
CONECT      C19    3 C31  C18  C14 
CONECT      C18    3 C19  C17 1H18 
CONECT      C17    3 C18  O5   C16 
CONECT      O5     2 C17  C20 
CONECT      C20    4 O5   C21 1H20 2H20 
CONECT      C21    4 C20  C22  C26 1H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C21  C25 1H26 2H26 
CONECT      C16    3 C17  C15  C27 
CONECT      C15    3 C16  C14 1H15 
CONECT      C14    3 C1   C19  C15 
CONECT      C27    3 C16  N3   O6  
CONECT      N3     3 C27 1HN3 2HN3 
CONECT      O6     1 C27 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H15    1 C15 
CONECT     1H18    1 C18 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1HC1    1 C1  
CONECT     1HN1    1 N1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1HCO    1 CO  
CONECT     1HN2    1 N2  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     1HC9    1 C9  
xxCONECT     1HR3    1 OR3 
xxCONECT     1HR1    1 OR1 
xxCONECT     1HR5    1 OR5 
xxCONECT     1HR4    1 OR4 
END
HET    CC1             86
HETNAM     CC1 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-
HETNAM   2 CC1 6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-
HETNAM   3 CC1 ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID
FORMUL      CC1    C30 H41 N3 O10 P2

RESIDUE   CC3     48
CONECT      O27    1 C26 
CONECT      C26    3 O27  N25  C28 
CONECT      C28    4 C26  C30  C29  H28 
CONECT      C30    4 C28  C29 1H30 2H30 
CONECT      C29    4 C28  C30 1H29 2H29 
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     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    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-
HETNAM   2 CC3 2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
FORMUL      CC3    C21 H18 N5 O1 F3

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  1H6N 2H6N 
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' 1H4' 2H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      O2'    2 C2'  HA  
CONECT      O3'    2 C3'  HB  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      HA     1 O2' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT      HB     1 O3' 
END
HET    CC5             28
HETNAM     CC5 BETA-D-ERYTHROFURANOSYL-ADENOSINE
FORMUL      CC5    C9 H11 N5 O3

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      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 
CONECT      H13    1 N12 
END
HET    CCA             44
HETSYN     CCA COCAINE
HETNAM     CCA 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-
HETNAM   2 CCA CARBOXYLIC 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   C10  C7   H5  
CONECT      C6     4 N1   C22  C20  H6  
CONECT      C7     4 C5   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C5   C9  1H10 2H10 
CONECT      C20    4 C6   C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C6   C21 1H22 2H22 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
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 O2*  O3*  O1C  O2C 
CONECT      O1C    1 PC  
CONECT      O2C    2 PC  2HOC 
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOC    1 O2C 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
END
HET    CCC             37
HETNAM     CCC CYTIDINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
FORMUL      CCC    C9 H13 N3 O10 P2

RESIDUE   CCE     25
CONECT      N1     4 C2   C8   C9   C10 
CONECT      C2     4 N1   C3  1H2C 2H2C 
CONECT      C3     4 C2   O4  1H3C 2H3C 
CONECT      O4     2 C3   C5  
CONECT      C5     3 O4   O7   N6  
CONECT      O7     1 C5  
CONECT      C8     4 N1  1H8C 2H8C 3H8C 
CONECT      C9     4 N1  1H9C 2H9C 3H9C 
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT      N6     3 C5  1H6N 2H6N 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H6N    1 N6  
CONECT     2H6N    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

RESIDUE   CCG    158
CONECT      OCD    2 CCC  CBX 
CONECT      CBC    4 CBA 3HBC 2HBC 1HBC 
CONECT      CAN    4 CAM  OAS  CAO  HAN 
CONECT      CCV    4 SDF 3HCV 2HCV 1HCV 
CONECT      SDF    2 CCV  SDE 
CONECT      SDE    2 SDF  SDD 
CONECT      SDD    2 SDE  CCU 
CONECT      CCU    4 SDD  CCT 2HCU 1HCU 
CONECT      CCT    3 CCU  CCS  HCT 
CONECT      CCS    3 CCT  CCN  CCR 
CONECT      CCR    3 CCS  CCG  CCQ 
CONECT      CCQ    3 CCR  CCP  NDC 
CONECT      NDC    3 CCQ  CCW HNDC 
CONECT      CCW    3 NDC  ODB  ODA 
CONECT      ODA    1 CCW 
CONECT      ODB    2 CCW  CCX 
CONECT      CCX    4 ODB 3HCX 2HCX 1HCX 
CONECT      CCP    3 CCQ  CCO  OCZ 
CONECT      OCZ    1 CCP 
CONECT      CCO    4 CCP  CCN 2HCO 1HCO 
CONECT      CCN    4 CCS  CCO  CCM  OCY 
CONECT      OCY    2 CCN HOCY 
CONECT      CCM    2 CCN  CCL 
CONECT      CCL    2 CCM  CCK 
CONECT      CCK    3 CCL  CCJ  HCK 
CONECT      CCJ    3 CCK  CCI  HCJ 
CONECT      CCI    2 CCJ  CCH 
CONECT      CCH    2 CCI  CCG 
CONECT      CCG    4 CCR  CCH  OAG  HCG 
CONECT      OAG    2 CCG  CAA 
CONECT      CAA    4 OAG  OAK  CAB  HAA 
CONECT      CAB    4 CAA  CAC  OAH  HAB 
CONECT      CAC    4 CAB  CAD  OAI  HAC 
CONECT      OAI    2 CAC HOAI 
CONECT      OAH    2 CAB  CBV 
CONECT      CBV    4 OAH  CBW  OCF  HBV 
CONECT      CBW    4 CBV  CBX 2HBW 1HBW 
CONECT      CBX    4 OCD  CBW  CBY  HBX 
CONECT      CCC    4 OCD 3HCC 2HCC 1HCC 
CONECT      OCF    2 CBV  CBZ 
CONECT      CBZ    4 OCF  CBY 2HBZ 1HBZ 
CONECT      CBY    4 CBX  CBZ  NCE  HBY 
CONECT      NCE    3 CBY  CCA HNCE 
CONECT      CCA    4 NCE  CCB 2HCA 1HCA 
CONECT      CCB    4 CCA 3HCB 2HCB 1HCB 
CONECT      OAK    2 CAA  CAE 
CONECT      CAE    4 OAK  CAF  CAD  HAE 
CONECT      CAF    4 CAE 3HAF 2HAF 1HAF 
CONECT      CAD    4 CAC  CAE  NAJ  HAD 
CONECT      NAJ    3 CAD  OAR HNAJ 
CONECT      OAR    2 NAJ  CAL 
CONECT      CAL    4 OAR  CAM  OAT  HAL 
CONECT      CAM    4 CAN  CAL 2HAM 1HAM 
CONECT      OAS    2 CAN HOAS 
CONECT      OAT    2 CAL  CAP 
CONECT      CAP    4 OAT  CAO  CAQ  HAP 
CONECT      CAQ    4 CAP 3HAQ 2HAQ 1HAQ 
CONECT      CAO    4 CAN  CAP  SAU  HAO 
CONECT      SAU    2 CAO  CBB 
CONECT      CBB    3 SAU  OBH  CAZ 
CONECT      OBH    1 CBB 
CONECT      CAZ    3 CBB  CAY  CBA 
CONECT      CBA    3 CBC  CAZ  CAV 
CONECT      CAV    3 CBA  CAW  IBI 
CONECT      IBI    1 CAV 
CONECT      CAY    3 CAZ  OBG  CAX 
CONECT      OBG    2 CAY  CBE 
CONECT      CBE    4 OBG 3HBE 2HBE 1HBE 
CONECT      CAX    3 CAY  OBF  CAW 
CONECT      OBF    2 CAX  CBD 
CONECT      CBD    4 OBF 3HBD 2HBD 1HBD 
CONECT      CAW    3 CAV  CAX  OBQ 
CONECT      OBQ    2 CAW  CBJ 
CONECT      CBJ    4 OBQ  OBU  CBK  HBJ 
CONECT      OBU    2 CBJ  CBN 
CONECT      CBN    4 OBU  CBO  CBM  HBN 
CONECT      CBO    4 CBN 3HBO 2HBO 1HBO 
CONECT      CBM    4 CBN  OBT  CBL  HBM 
CONECT      OBT    2 CBM HOBT 
CONECT      CBL    4 CBM  CBK  OBS  HBL 
CONECT      OBS    2 CBL  CBP 
CONECT      CBP    4 OBS 3HBP 2HBP 1HBP 
CONECT      CBK    4 CBJ  CBL  OBR  HBK 
CONECT      OBR    2 CBK HOBR 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT      HAN    1 CAN 
CONECT     1HCV    1 CCV 
CONECT     2HCV    1 CCV 
CONECT     3HCV    1 CCV 
CONECT     1HCU    1 CCU 
CONECT     2HCU    1 CCU 
CONECT      HCT    1 CCT 
CONECT     HNDC    1 NDC 
CONECT     1HCX    1 CCX 
CONECT     2HCX    1 CCX 
CONECT     3HCX    1 CCX 
CONECT     1HCO    1 CCO 
CONECT     2HCO    1 CCO 
CONECT     HOCY    1 OCY 
CONECT      HCK    1 CCK 
CONECT      HCJ    1 CCJ 
CONECT      HCG    1 CCG 
CONECT      HAA    1 CAA 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT     HOAI    1 OAI 
CONECT      HBV    1 CBV 
CONECT     1HBW    1 CBW 
CONECT     2HBW    1 CBW 
CONECT      HBX    1 CBX 
CONECT     1HCC    1 CCC 
CONECT     2HCC    1 CCC 
CONECT     3HCC    1 CCC 
CONECT     1HBZ    1 CBZ 
CONECT     2HBZ    1 CBZ 
CONECT      HBY    1 CBY 
CONECT     HNCE    1 NCE 
CONECT     1HCA    1 CCA 
CONECT     2HCA    1 CCA 
CONECT     1HCB    1 CCB 
CONECT     2HCB    1 CCB 
CONECT     3HCB    1 CCB 
CONECT      HAE    1 CAE 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     3HAF    1 CAF 
CONECT      HAD    1 CAD 
CONECT     HNAJ    1 NAJ 
CONECT      HAL    1 CAL 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     HOAS    1 OAS 
CONECT      HAP    1 CAP 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     3HAQ    1 CAQ 
CONECT      HAO    1 CAO 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     3HBE    1 CBE 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     3HBD    1 CBD 
CONECT      HBJ    1 CBJ 
CONECT      HBN    1 CBN 
CONECT     1HBO    1 CBO 
CONECT     2HBO    1 CBO 
CONECT     3HBO    1 CBO 
CONECT      HBM    1 CBM 
CONECT     HOBT    1 OBT 
CONECT      HBL    1 CBL 
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     3HBP    1 CBP 
CONECT      HBK    1 CBK 
CONECT     HOBR    1 OBR 
END
HET    CCG            158
HETSYN     CCG S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-
HETSYN   2 CCG 5-(ETHYLAMINO)-4-METHOXYTETRAHYDRO-2H-PYRAN-2-YL]OXY}-
HETSYN   3 CCG 4-HYDROXY-6-{[(2S,9R,13R)-9-HYDROXY-12-
HETSYN   4 CCG [(METHOXYCARBONYL)AMINO]-13-[2-(METHYLTRISULFANYL)
HETSYN   5 CCG ETHYL]-11-OXOBICYCLO[7.3.1]TRIDEC-1(12)-ENE-3,7-DIYN-
HETSYN   6 CCG 2-YL]OXY}-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]AMINO}OXY)-
HETSYN   7 CCG 4-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL] 4-{[(2S,
HETSYN   8 CCG 3R,4R,5S,6S)-3,5-DIHYDROXY-4-METHOXY-6-
HETSYN   9 CCG METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-3-IODO-5,6-
HETSYN  10 CCG DIMETHOXY-2-METHYLBENZENECARBOTHIOATE'
HETNAM     CCG CALICHEAMICIN GAMMA-1
FORMUL      CCG    C55 H74 N3 O21 I1 S4

RESIDUE   CCH     73
CONECT     FE      4 N A  N B  N C  N D 
CONECT      N A    3FE    C1A  C4A 
CONECT      N B    3FE    C1B  C4B 
CONECT      N C    3FE    C1C  C4C 
CONECT      N D    3FE    C4D  C1D 
CONECT      C1A    3 N A  CHA  C2A 
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      C4D    3 N D  CHA  C3D 
CONECT      C1B    3 N B  CHB  C2B 
CONECT      CHB    3 C1B  C4A  HHB 
CONECT      C4A    3 N A  CHB  C3A 
CONECT      C1C    3 N C  CHC  C2C 
CONECT      CHC    3 C1C  C4B  HHC 
CONECT      C4B    3 N B  CHC  C3B 
CONECT      C1D    3 N D  CHD  C2D 
CONECT      CHD    3 C1D  C4C  HHD 
CONECT      C4C    3 N C  CHD  C3C 
CONECT      C2A    3 C1A  CAA  C3A 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      C3A    3 C4A  C2A  CMA 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    2 CGA AHO1 
CONECT      O2A    1 CGA 
CONECT      C2B    3 C1B  CMB  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
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 1HMC 2HMC 3HMC 
CONECT      C3C    3 C4C  C2C  CAC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      C2D    3 C1D  CMD  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      C3D    3 C4D  C2D  CAD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    2 CGD DHO1 
CONECT      O2D    1 CGD 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     AHO1    1 O1A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     DHO1    1 O1D 
END
HET    CCH             73
HETSYN     CCH CLOROCRUORO HEM
HETNAM     CCH [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-
HETNAM   2 CCH PORPHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON
FORMUL      CCH    C33 H30 N4 O5 FE1

RESIDUE   CCI    120
CONECT      C1D    4 OCD  OD   C2D  H1D 
CONECT      C2D    4 C1D  O2D  H2D  C3D 
CONECT      C3D    4 C2D  H3D  O3D  C4D 
CONECT      C4D    4 C3D  H4D  O4D  C5D 
CONECT      C5D    4 C4D  H5D  OD   C6D 
CONECT      C6D    4 C5D 1H6D 2H6D 3H6D 
CONECT      OCD    2 C1D  C4C 
CONECT      O2D    2 C2D 2HOD 
CONECT      O3D    2 C3D  C7D 
CONECT      O4D    2 C4D 4HOD 
CONECT      OD     2 C1D  C5D 
CONECT      C7D    4 O3D 1H7D 2H7D 3H7D 
CONECT      C3C    3 C2C  C4C  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 1H8C 2H8C 3H8C 
CONECT      O6C    2 C6C  C9C 
CONECT      C9C    4 O6C 1H9C 2H9C 3H9C 
CONECT      C7C    4 C2C 1H7C 2H7C 3H7C 
CONECT      CBC    3 C1C  OBC  SBC 
CONECT      OBC    1 CBC 
CONECT      SBC    2 CBC  C4B 
CONECT      C1B    4 OAB  C2B  OB   H1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B  H3B  O3B 
CONECT      C4B    4 SBC  C3B  C5B  H4B 
CONECT      C5B    4 C4B  OB   C6B  H5B 
CONECT      C6B    4 C5B 1H6B 2H6B 3H6B 
CONECT      OAB    2 C1B  NAB 
CONECT      O3B    2 C3B 3HOB 
CONECT      OB     2 C1B  C5B 
CONECT      C1A    4 C2A  OA   H1A  ORA 
CONECT      C2A    4 C1A  C3A  H2A  OEA 
CONECT      C3A    4 C2A  C4A  O3A  H3A 
CONECT      C4A    4 C3A  C5A  H4A  NAB 
CONECT      C5A    4 C4A  OA   C6A  H5A 
CONECT      C6A    4 C5A 1H6A 2H6A 3H6A 
CONECT      ORA    2 C1A  CAN 
CONECT      OEA    2 C2A  C1E 
CONECT      O3A    2 C3A 3HOA 
CONECT      NAB    3 OAB  C4A  HAB 
CONECT      OA     2 C1A  C5A 
CONECT      CAN    4 ORA 1HAN 2HAN 3HAN 
CONECT      C1E    4 OEA  C2E  H1E  OE  
CONECT      C2E    4 C1E  C3E 2H2E 1H2E 
CONECT      C3E    4 C2E  O3E  H3E  C4E 
CONECT      C4E    4 C3E  C5E  H4E  N4E 
CONECT      C5E    4 C4E  OE  1H5E 2H5E 
CONECT      O3E    2 C3E  C6E 
CONECT      C6E    4 O3E 1H6E 2H6E 3H6E 
CONECT      N4E    3 C4E  C7E 2HNE 
CONECT      C7E    4 N4E  C8E 1H7E 2H7E 
CONECT      C8E    4 C7E 1H8E 2H8E 3H8E 
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     2HOD    1 O2D 
CONECT     4HOD    1 O4D 
CONECT     1H6D    1 C6D 
CONECT     2H6D    1 C6D 
CONECT     3H6D    1 C6D 
CONECT     1H7D    1 C7D 
CONECT     2H7D    1 C7D 
CONECT     3H7D    1 C7D 
CONECT     1H7C    1 C7C 
CONECT     2H7C    1 C7C 
CONECT     3H7C    1 C7C 
CONECT     1H8C    1 C8C 
CONECT     2H8C    1 C8C 
CONECT     3H8C    1 C8C 
CONECT     1H9C    1 C9C 
CONECT     2H9C    1 C9C 
CONECT     3H9C    1 C9C 
CONECT      H1B    1 C1B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     3H6B    1 C6B 
CONECT     3HOB    1 O3B 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     3HOA    1 O3A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
CONECT      HAB    1 NAB 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     3HAN    1 CAN 
CONECT      H1E    1 C1E 
CONECT     1H2E    1 C2E 
CONECT     2H2E    1 C2E 
CONECT      H3E    1 C3E 
CONECT     1H6E    1 C6E 
CONECT     2H6E    1 C6E 
CONECT     3H6E    1 C6E 
CONECT      H4E    1 C4E 
CONECT     2HNE    1 N4E 
CONECT     1H7E    1 C7E 
CONECT     2H7E    1 C7E 
CONECT     1H8E    1 C8E 
CONECT     2H8E    1 C8E 
CONECT     3H8E    1 C8E 
CONECT     1H5E    1 C5E 
CONECT     2H5E    1 C5E 
END
HET    CCI            120
HETNAM     CCI CALICHEAMICIN GAMMA-1-I
FORMUL      CCI    C38 H61 N2 O17 I1 S1

RESIDUE   CCM     21
CONECT      CH2    4 CA  1HH2 2HH2 3HH2 
CONECT      CA     4 CH2  CB1  CB2  C   
CONECT      CB1    4 CA   CG1 1HB1 2HB1 
CONECT      CB2    4 CA   CG2 1HB2 2HB2 
CONECT      CG1    4 CB1  CG2 1HG1 2HG1 
CONECT      CG2    4 CB2  CG1 1HG2 2HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     3HH2    1 CH2 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
xxCONECT      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  1H2  2H2  3H2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     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  CL5   C6  
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   1H1B 2H1B 
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     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
xxCONECT      HO2    1 O2  
END
HET    CCO             24
HETNAM     CCO CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL
FORMUL      CCO    C10 H7 N2 O3 CL1 S1

RESIDUE   CCP     19
CONECT      P      4 O1P  O2P  O3P  C1  
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C1     4 P    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     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  PS1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3   H3   C4  
CONECT      C4     4 C3  1H4  2H4   N5  
CONECT      N5     4 C4   C5C  C5B  C5A 
CONECT      C5C    4 N5  1H5C 2H5C 3H5C 
CONECT      C5B    4 N5  1H5B 2H5B 3H5B 
CONECT      C5A    4 N5  1H5A 2H5A 3H5A 
CONECT      O3     2 C3   HO3 
CONECT     PS1     2 C1  PC2  
CONECT     PC2     4PS1  1H1  2H1  PC3  
CONECT     PC3     4PC2  1H3  2H3  PN4  
CONECT     PN4     3PC3   HN4 PC5  
CONECT     PC5     3PN4  PO5  PC6  
CONECT     PO5     1PC5  
CONECT     PC6     4PC5  1H6  2H6  PC7  
CONECT     PC7     4PC6  1H7  2H7  PN8  
CONECT     PN8     3PC7   HN8 PC9  
CONECT     PC9     3PN8  PO9  PC10 
CONECT     PO9     1PC9  
CONECT     PC10    4PC9   H10 PO10 PC11 
CONECT     PO10    2PC10  H1  
CONECT     PC11    4PC10 PC13 PC14 PC12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC12    4PC11 1H12 2H12 AO6  
CONECT     AO6     2PC12 AP2  
CONECT     AP2     4AO6  AO4  AO5  AO3  
CONECT     AO4     1AP2  
CONECT     AO5     1AP2  
CONECT     AO3     2AP2  AP1  
CONECT     AP1     4AO3  AO1  AO2  AO5* 
CONECT     AO1     1AP1  
CONECT     AO2     2AP1   HO2 
CONECT     AO5*    2AP1  AC5* 
CONECT     AC5*    4AO5* 1H5* 2H5* AC4* 
CONECT     AC4*    4AC5*  H4* AO4* AC3* 
CONECT     AC3*    4AC4* AC2*  H3* AO3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3*  HO8 
CONECT     AO9     2AP3*  HO9 
CONECT     AC2*    4AC3* AC1*  H2* AO2* 
CONECT     AO2*    2AC2*  H4  
CONECT     AC1*    4AC2* AO4*  H1* AN9  
CONECT     AO4*    2AC4* AC1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AC5     3AC4  AN7  AC6  
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN9  AN7   H8  
CONECT     AC6     3AC5  AN1  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3   H2  
CONECT     AN3     2AC4  AC2  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1PC2  
CONECT     2H1     1PC2  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT      HN4    1PN4  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT      HN8    1PN8  
CONECT      H10    1PC10 
CONECT      H1     1PO10 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
xxCONECT      HO2    1AO2  
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H8     1AC8  
CONECT      H2     1AC2  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H2*    1AC2* 
CONECT      H4     1AO2* 
CONECT      H3*    1AC3* 
xxCONECT      HO8    1AO8  
xxCONECT      HO9    1AO9  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     3H5C    1 C5C 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     3H5B    1 C5B 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
END
HET    CCQ            107
HETSYN     CCQ O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-
HETSYN   2 CCQ OXO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)
HETSYN   3 CCQ -3-HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-
HETSYN   4 CCQ DIOXO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-
HETSYN   5 CCQ ADENOSINE
HETNAM     CCQ L-CARNITINYL-COA INNER SALT
FORMUL      CCQ    C28 H49 N8 O18 P3 S1

RESIDUE   CCR     81
CONECT      C51    3 C52  C56  C44 
CONECT      C52    3 C51  C53 1H52 
CONECT      C53    3 C52  C54 1H53 
CONECT      C55    3 C56  C54 1H55 
CONECT      C56    3 C51  C55 1H56 
CONECT      C54    3 C53  C55  C57 
CONECT      C57    3 C54  N58  N59 
CONECT      N58    3 C57 1H58 2H58 
CONECT      N59    2 C57 1H59 
CONECT      C44    4 C51  C41 1H44 2H44 
CONECT      C41    4 C44  N40  C42 1H41 
CONECT      N40    3 C41  C35 1H40 
CONECT      C42    3 C41  O43  N60 
CONECT      O43    1 C42 
CONECT      N60    3 C42  C61  C65 
CONECT      C61    4 N60  C62 1H61 2H61 
CONECT      C62    4 C61  C63 1H62 2H62 
CONECT      C63    4 C62  C64 1H63 2H63 
CONECT      C64    4 C63  C65 1H64 2H64 
CONECT      C65    4 N60  C64 1H65 2H65 
CONECT      N23    3 S20  C30 1H23 
CONECT      S20    4 N23  O21  O22  C11 
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 1H15 
CONECT      C16    3 C11  C15  C10 
CONECT      C17    4 C12 1H17 2H17 3H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C10    4 C16 1H10 2H10 3H10 
CONECT      O11    2 C14  C19 
CONECT      C19    4 O11 1H19 2H19 3H19 
CONECT      C30    4 N23  C31  C35 1H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  O33  O34 
CONECT      O33    1 C32 
CONECT      O34    2 C32 1H34 
CONECT      C35    3 N40  C30  O36 
CONECT      O36    1 C35 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H58    1 N58 
CONECT     2H58    1 N58 
CONECT     1H59    1 N59 
CONECT     1H52    1 C52 
CONECT     1H53    1 C53 
CONECT     1H55    1 C55 
CONECT     1H56    1 C56 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H41    1 C41 
CONECT     1H40    1 N40 
CONECT     1H34    1 O34 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     1H23    1 N23 
CONECT     1H15    1 C15 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    CCR             81
HETSYN     CCR CRC200 (CHIRON-BEHRING)
HETNAM     CCR [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-
HETNAM   2 CCR ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE
FORMUL      CCR    C29 H39 N5 O7 S1

RESIDUE   CCS     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG   CE  1HD  2HD  
CONECT      CE     3 CD   OZ1  OZ2 
CONECT      OZ1    1 CE  
CONECT      OZ2    2 CE   HOZ 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
xxCONECT      HOZ    1 OZ2 
xxCONECT      HXT    1 OXT 
END
HET    CCS             20
HETNAM     CCS CARBOXYMETHYLATED CYSTEINE
FORMUL      CCS    C5 H9 N1 O4 S1

RESIDUE   CCT     41
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   C12  C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C14  S11  C8  
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   H17  S18 
CONECT      S18    4 N17  O26  O27  C20 
CONECT      C19    3 C24  C20  C25 
CONECT      C20    3 S18  C19  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C19  C23  H24 
CONECT      C25    4 C19 1H25 2H25 3H25 
CONECT      O26    1 S18 
CONECT      O27    1 S18 
xxCONECT      H15    1 O15 
CONECT      H9     1 C9  
CONECT      H17    1 N17 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    CCT             41
HETNAM     CCT 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}
HETNAM   2 CCT THIOPHENE-2-CARBOXYLIC ACID
FORMUL      CCT    C19 H14 N2 O4 S2

RESIDUE   CCU     16
CONECT      C2     3 C3   H2   C1  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C6     3 O3   O4   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      HO3    1 O3  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
xxCONECT      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  3H4  2H4  1H4  
CONECT      C5     3 N1   C3   C11 
CONECT      C11    4 C5   C12 2H11 1H11 
CONECT      C12    4 C11  C13  C14  H12 
CONECT      C13    4 C12  O3  2H13 1H13 
CONECT      C14    4 C12  O4  2H14 1H14 
CONECT      O3     2 C13  H3  
CONECT      O4     2 C14  H4  
CONECT      H1     1 N1  
CONECT      H2     1 N2  
CONECT     3H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT      H12    1 C12 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    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,
HETNAM   2 CCV 3H)-PYRIMIDINEDIONE
FORMUL      CCV    C9 H14 N2 O4

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  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C1   C2   CA3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   OXT 
CONECT      O3     1 C3  
CONECT      CA1    4 C1   CB1  N1   HA1 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CB1    4 CA1  SG  1HB1 2HB1 
CONECT      SG     2 CB1  HSG 
CONECT      CB2    4 CA2  CG  1HB2 2HB2 
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     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HSG    1 SG  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HO     1 OH  
xxCONECT      HXT    1 OXT 
END
HET    CCY             41
HETNAM     CCY 2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-
HETNAM   2 CCY (ETHANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE
FORMUL      CCY    C14 H19 N3 O4 S1

RESIDUE   CD       1
CONECT     CD      0
END
HET    CD               1
HETNAM     CD  CADMIUM ION
FORMUL      CD     CD1 2+

RESIDUE   CD1      4
CONECT     CD      1 O1  
CONECT      O1     3CD   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    CD1              4
HETNAM     CD1 CADMIUM ION, 1 WATER COORDINATED
FORMUL      CD1    H2 O1 CD1 2+

RESIDUE   CD3     10
CONECT     CD      3 O1   O2   O3  
CONECT      O1     3CD   1HO1 2HO1 
CONECT      O2     3CD   1HO2 2HO2 
CONECT      O3     3CD   1HO3 2HO3 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
END
HET    CD3             10
HETNAM     CD3 CADMIUM ION, 3 WATERS COORDINATED
FORMUL      CD3    H6 O3 CD1 2+

RESIDUE   CD5     16
CONECT     CD      5 O1   O2   O3   O4   O5  
CONECT      O1     3CD   1HO1 2HO1 
CONECT      O2     3CD   1HO2 2HO2 
CONECT      O3     3CD   1HO3 2HO3 
CONECT      O4     3CD   1HO4 2HO4 
CONECT      O5     3CD   1HO5 2HO5 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
END
HET    CD5             16
HETNAM     CD5 CADMIUM ION, 5 WATERS COORDINATED
FORMUL      CD5    H10 O5 CD1 2+

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 1H12 2H12 
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 1H29 2H29 3H29 
CONECT      C33    4 N23  C34 1H33 2H33 
CONECT      C34    3 C33  N37  O38 
CONECT      N37    3 C34  C39  H37 
CONECT      O38    1 C34 
CONECT      C39    4 N37  C40 1H39 2H39 
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H18    1 N18 
CONECT      H25    1 C25 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H37    1 N37 
CONECT     1H39    1 C39 
CONECT     2H39    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]
HETNAM   2 CDA AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-
HETNAM   3 CDA PYRIDINYL)METHYL]ACETAMIDE
FORMUL      CDA    C20 H19 N6 O2 F3

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 1H12 2H12 
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 1H29 2H29 3H29 
CONECT      C33    4 N23  C34 1H33 2H33 
CONECT      C34    3 C33  N37  O38 
CONECT      N37    3 C34  C39  H37 
CONECT      O38    1 C34 
CONECT      C39    4 N37  C40 1H39 2H39 
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 1H1  2H1  3H1  
CONECT      H1     1 N1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H18    1 N18 
CONECT      H26    1 N26 
CONECT      H25    1 C25 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H37    1 N37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H45    1 C45 
CONECT      H50    1 C50 
END
HET    CDB             55
HETNAM     CDB 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]
HETNAM   2 CDB AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-
HETNAM   3 CDB PYRIDINYL)METHYL]ACETAMIDE
FORMUL      CDB    C21 H23 N6 O2 F3 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  1H4  2H4  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* 2HO* 
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* 1H5* 2H5* 
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 1H14 2H14 
CONECT      C15    4 C14  N11 1H15 2H15 
CONECT      N11    4 C15  C16  C17  C18 
CONECT      C16    4 N11 1H16 2H16 3H16 
CONECT      C17    4 N11 1H17 2H17 3H17 
CONECT      C18    4 N11 1H18 2H18 3H18 
CONECT     1H4     1 N4  
CONECT     2H4     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     2HO*    1 O2* 
CONECT      H3T    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2A    1 O2A 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    CDC             57
HETNAM     CDC [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-
HETNAM   2 CDC AMMONIUM
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 1H12 2H12 
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 1H24 2H24 
CONECT      C25    3 C24  N28  O44 
CONECT      N28    3 C25  C29  H28 
CONECT      C29    4 N28  C30 1H29 2H29 
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      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 N15 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H28    1 N28 
CONECT     1H29    1 C29 
CONECT     2H29    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)
HETNAM   2 CDD ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-
HETNAM   3 CDD FLUOROPHENYL)METHYL]ACETAMIDE
FORMUL      CDD    C20 H17 N5 O3 F3 CL1

RESIDUE   CDE     19
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      4 CA  1H   2H   3H   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
END
HET    CDE             19
HETNAM     CDE 1,2-DIMETHYL-PROPYLAMINE
FORMUL      CDE    C5 H13 N1

RESIDUE   CDF     37
CONECT      O3B    1 PB  
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H4N 2H4N 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT      H5     1 C5  
END
HET    CDF             37
HETNAM     CDF CYTIDINE-5'-DIPHOSPHATE
FORMUL      CDF    C9 H12 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  1H6C 2H6C 
CONECT      C7     4 C8   C9   O4   O6  
CONECT      C8     3 C7   O8A  O8B 
CONECT      C9     4 C7  1H9C 2H9C 3H9C 
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  1H10 2H10 3H10 
CONECT      H1     1 C1  
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
xxCONECT      H8A    1 O8A 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    CDG             34
HETNAM     CDG METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D-
HETNAM   2 CDG GALACTOPYRANOSIDE
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 1H37 2H37 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      N29    3 C30  C13  H29 
CONECT      C13    3 N29  O18  C12 
CONECT      O18    1 C13 
CONECT      C12    4 C13  C16 1H12  N30 
CONECT      C16    4 C12 1H16 2H16  S   
CONECT      S      2 C16  HS  
CONECT      N30    3 C12 NH30  C25 
CONECT      C25    3 N30  O25  C24 
CONECT      O25    1 C25 
CONECT      C24    4 C25 1H24 2H24  C23 
CONECT      C23    4 C24 1H23 2H23  C22 
CONECT      C22    4 C23 1H22 2H22  C21 
CONECT      C21    4 C22  N31 1H21  C20 
CONECT      N31    3 C21 1H31 2H31 
CONECT      C20    3 C21  O20  O21 
CONECT      O20    1 C20 
CONECT      O21    2 C20  H21 
CONECT      H42    1 O42 
CONECT      H30    1 C30 
CONECT      H29    1 N29 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     NH30    1 N30 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     1H31    1 N31 
CONECT     2H31    1 N31 
xxCONECT      H21    1 O21 
CONECT      HS     1 S   
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  1HC4 2HC4 
CONECT      C3     4 C4   OB4  C2   C5  
CONECT      OB4    2 C3   PB  
CONECT      PB     4 OB4  OB2  OB3  OB1 
CONECT      OB2    2 PB  OHB2 
CONECT      OB3    1 PB  
CONECT      PA     4 OA3  OA1  OA2  OB1 
CONECT      OA3    2 PA   C1  
CONECT      OA1    2 PA  OHA1 
CONECT      OA2    1 PA  
CONECT      C1     4 OA3  C2  1HC1 2HC1 
CONECT      C2     4 C3   C1   O1   HC2 
CONECT      O1     2 C2   HO1 
CONECT      C5     4 C3  1HC5 2HC5 3HC5 
CONECT      O2     2 C4   HO2 
CONECT      OB1    2 PB   PA  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HO1    1 O1  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HO2    1 O2  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     3HC5    1 C5  
xxCONECT     OHB2    1 OB2 
xxCONECT     OHA1    1 OA1 
END
HET    CDI             28
HETNAM     CDI 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE
FORMUL      CDI    C5 H12 O9 P2

RESIDUE   CDL    256
CONECT      C1     4 O1   CA2  CB2  H1  
CONECT      O1     2 C1  1H1O 
CONECT      CA2    4 C1   OA2 2HA2 1HA2 
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 2HA3 1HA3 
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 2H11 1H11 
CONECT      C12    4 C11  C13 2H12 1H12 
CONECT      C13    4 C12  C14 2H13 1H13 
CONECT      C14    4 C13  C15 2H14 1H14 
CONECT      C15    4 C14  C16 2H15 1H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C16  C18 2H17 1H17 
CONECT      C18    4 C17  C19 2H18 1H18 
CONECT      C19    4 C18  C20 2H19 1H19 
CONECT      C20    4 C19  C21 2H20 1H20 
CONECT      C21    4 C20  C22 2H21 1H21 
CONECT      C22    4 C21  C23 2H22 1H22 
CONECT      C23    4 C22  C24 2H23 1H23 
CONECT      C24    4 C23  C25 2H24 1H24 
CONECT      C25    4 C24  C26 2H25 1H25 
CONECT      C26    4 C25  C27 2H26 1H26 
CONECT      C27    4 C26 3H27 2H27 1H27 
CONECT      CA6    4 CA4  OA8 2HA6 1HA6 
CONECT      OA8    2 CA6  CA7 
CONECT      CA7    3 OA8  OA9  C31 
CONECT      OA9    1 CA7 
CONECT      C31    4 CA7  C32 2H31 1H31 
CONECT      C32    4 C31  C33 2H32 1H32 
CONECT      C33    4 C32  C34 2H33 1H33 
CONECT      C34    4 C33  C35 2H34 1H34 
CONECT      C35    4 C34  C36 2H35 1H35 
CONECT      C36    4 C35  C37 2H36 1H36 
CONECT      C37    4 C36  C38 2H37 1H37 
CONECT      C38    4 C37  C39 2H38 1H38 
CONECT      C39    4 C38  C40 2H39 1H39 
CONECT      C40    4 C39  C41 2H40 1H40 
CONECT      C41    4 C40  C42 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    4 C42  C44 2H43 1H43 
CONECT      C44    4 C43  C45 2H44 1H44 
CONECT      C45    4 C44  C46 2H45 1H45 
CONECT      C46    4 C45  C47 2H46 1H46 
CONECT      C47    4 C46 3H47 2H47 1H47 
CONECT      CB2    4 C1   OB2 2HB2 1HB2 
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 2HB3 1HB3 
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 2H51 1H51 
CONECT      C52    4 C51  C53 2H52 1H52 
CONECT      C53    4 C52  C54 2H53 1H53 
CONECT      C54    4 C53  C55 2H54 1H54 
CONECT      C55    4 C54  C56 2H55 1H55 
CONECT      C56    4 C55  C57 2H56 1H56 
CONECT      C57    4 C56  C58 2H57 1H57 
CONECT      C58    4 C57  C59 2H58 1H58 
CONECT      C59    4 C58  C60 2H59 1H59 
CONECT      C60    4 C59  C61 2H60 1H60 
CONECT      C61    4 C60  C62 2H61 1H61 
CONECT      C62    4 C61  C63 2H62 1H62 
CONECT      C63    4 C62  C64 2H63 1H63 
CONECT      C64    4 C63  C65 2H64 1H64 
CONECT      C65    4 C64  C66 2H65 1H65 
CONECT      C66    4 C65  C67 2H66 1H66 
CONECT      C67    4 C66 3H67 2H67 1H67 
CONECT      CB6    4 CB4  OB8 2HB6 1HB6 
CONECT      OB8    2 CB6  CB7 
CONECT      CB7    3 OB8  OB9  C71 
CONECT      OB9    1 CB7 
CONECT      C71    4 CB7  C72 2H71 1H71 
CONECT      C72    4 C71  C73 2H72 1H72 
CONECT      C73    4 C72  C74 2H73 1H73 
CONECT      C74    4 C73  C75 2H74 1H74 
CONECT      C75    4 C74  C76 2H75 1H75 
CONECT      C76    4 C75  C77 2H76 1H76 
CONECT      C77    4 C76  C78 2H77 1H77 
CONECT      C78    4 C77  C79 2H78 1H78 
CONECT      C79    4 C78  C80 2H79 1H79 
CONECT      C80    4 C79  C81 2H80 1H80 
CONECT      C81    4 C80  C82 2H81 1H81 
CONECT      C82    4 C81  C83 2H82 1H82 
CONECT      C83    4 C82  C84 2H83 1H83 
CONECT      C84    4 C83  C85 2H84 1H84 
CONECT      C85    4 C84  C86 2H85 1H85 
CONECT      C86    4 C85  C87 2H86 1H86 
CONECT      C87    4 C86 3H87 2H87 1H87 
CONECT      H1     1 C1  
CONECT     1H1O    1 O1  
CONECT     2HA2    1 CA2 
CONECT     1HA2    1 CA2 
CONECT     2HA3    1 CA3 
CONECT     1HA3    1 CA3 
CONECT      HA4    1 CA4 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT     2H23    1 C23 
CONECT     1H23    1 C23 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     2H26    1 C26 
CONECT     1H26    1 C26 
CONECT     3H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT     2HA6    1 CA6 
CONECT     1HA6    1 CA6 
CONECT     2H31    1 C31 
CONECT     1H31    1 C31 
CONECT     2H32    1 C32 
CONECT     1H32    1 C32 
CONECT     2H33    1 C33 
CONECT     1H33    1 C33 
CONECT     2H34    1 C34 
CONECT     1H34    1 C34 
CONECT     2H35    1 C35 
CONECT     1H35    1 C35 
CONECT     2H36    1 C36 
CONECT     1H36    1 C36 
CONECT     2H37    1 C37 
CONECT     1H37    1 C37 
CONECT     2H38    1 C38 
CONECT     1H38    1 C38 
CONECT     2H39    1 C39 
CONECT     1H39    1 C39 
CONECT     2H40    1 C40 
CONECT     1H40    1 C40 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT     2H43    1 C43 
CONECT     1H43    1 C43 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     2H45    1 C45 
CONECT     1H45    1 C45 
CONECT     2H46    1 C46 
CONECT     1H46    1 C46 
CONECT     3H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H47    1 C47 
CONECT     2HB2    1 CB2 
CONECT     1HB2    1 CB2 
CONECT     2HB3    1 CB3 
CONECT     1HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT     2H51    1 C51 
CONECT     1H51    1 C51 
CONECT     2H52    1 C52 
CONECT     1H52    1 C52 
CONECT     2H53    1 C53 
CONECT     1H53    1 C53 
CONECT     2H54    1 C54 
CONECT     1H54    1 C54 
CONECT     2H55    1 C55 
CONECT     1H55    1 C55 
CONECT     2H56    1 C56 
CONECT     1H56    1 C56 
CONECT     2H57    1 C57 
CONECT     1H57    1 C57 
CONECT     2H58    1 C58 
CONECT     1H58    1 C58 
CONECT     2H59    1 C59 
CONECT     1H59    1 C59 
CONECT     2H60    1 C60 
CONECT     1H60    1 C60 
CONECT     2H61    1 C61 
CONECT     1H61    1 C61 
CONECT     2H62    1 C62 
CONECT     1H62    1 C62 
CONECT     2H63    1 C63 
CONECT     1H63    1 C63 
CONECT     2H64    1 C64 
CONECT     1H64    1 C64 
CONECT     2H65    1 C65 
CONECT     1H65    1 C65 
CONECT     2H66    1 C66 
CONECT     1H66    1 C66 
CONECT     3H67    1 C67 
CONECT     2H67    1 C67 
CONECT     1H67    1 C67 
CONECT     2HB6    1 CB6 
CONECT     1HB6    1 CB6 
CONECT     2H71    1 C71 
CONECT     1H71    1 C71 
CONECT     2H72    1 C72 
CONECT     1H72    1 C72 
CONECT     2H73    1 C73 
CONECT     1H73    1 C73 
CONECT     2H74    1 C74 
CONECT     1H74    1 C74 
CONECT     2H75    1 C75 
CONECT     1H75    1 C75 
CONECT     2H76    1 C76 
CONECT     1H76    1 C76 
CONECT     2H77    1 C77 
CONECT     1H77    1 C77 
CONECT     2H78    1 C78 
CONECT     1H78    1 C78 
CONECT     2H79    1 C79 
CONECT     1H79    1 C79 
CONECT     2H80    1 C80 
CONECT     1H80    1 C80 
CONECT     2H81    1 C81 
CONECT     1H81    1 C81 
CONECT     2H82    1 C82 
CONECT     1H82    1 C82 
CONECT     2H83    1 C83 
CONECT     1H83    1 C83 
CONECT     2H84    1 C84 
CONECT     1H84    1 C84 
CONECT     2H85    1 C85 
CONECT     1H85    1 C85 
CONECT     2H86    1 C86 
CONECT     1H86    1 C86 
CONECT     3H87    1 C87 
CONECT     2H87    1 C87 
CONECT     1H87    1 C87 
END
HET    CDL            256
HETSYN     CDL DIPHOSPHATIDYL GLYCEROL; BIS-(1,2-DIACYL-SN-GLYCERO-3-
HETSYN   2 CDL PHOSPHO)-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  1H4  2H4  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* 2HO* 
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* 1H5* 2H5* 
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  O3B  O2B 
CONECT      O1B    2 PB  HO1B 
CONECT      O2B    1 PB  
CONECT      O3B    2 PB   C1M 
CONECT      C1M    4 O3B 1H1M 2H1M  C2M 
CONECT      C2M    4 C1M  O2M 1H2M  C3M 
CONECT      O2M    2 C2M 2H2M 
CONECT      C3M    4 C2M  C5M  O3M  C4M 
CONECT      C4M    4 C3M 1H4M 2H4M  O4M 
CONECT      C5M    4 C3M 1H5M 2H5M 3H5M 
CONECT      O3M    2 C3M  H3M 
CONECT      O4M    2 C4M  H4M 
CONECT     1H4     1 N4  
CONECT     2H4     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     2HO*    1 O2* 
CONECT      H3T    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2A    1 O2A 
CONECT     HO1B    1 O1B 
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 O2M 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H3M    1 O3M 
CONECT     1H4M    1 C4M 
CONECT     2H4M    1 C4M 
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  1HO1 
CONECT      OB5    2 PB2  CB3 
CONECT      OB2    2 PB2  CB2 
CONECT      OB3    2 PB2 1HB3 
CONECT      OB4    1 PB2 
CONECT      CB2    4 OB2  C1  1HB2 2HB2 
CONECT      C1     4 O1   CB2  CA2 1HC1 
CONECT      CB3    4 OB5  CB4 2HB3 3HB3 
CONECT      CB4    4 CB3  CB6  OB6 1HB4 
CONECT      CB6    4 CB4  OB8 1HB6 2HB6 
CONECT      OB8    2 CB6  CB7 
CONECT      OB9    2 CB7 1HB9 
CONECT      CB7    4 OB8  OB9  C71 1HB7 
CONECT      C71    4 CB7  C72 1H71 2H71 
CONECT      C72    4 C71  C73 1H72 2H72 
CONECT      C73    4 C72  C74 1H73 2H73 
CONECT      C74    4 C73  C75 1H74 2H74 
CONECT      C75    4 C74 1H75 2H75 3H75 
CONECT      OB6    2 CB4  CB5 
CONECT      OB7    2 CB5 OHB7 
CONECT      CB5    4 OB6  OB7  C51 1HB5 
CONECT      C51    4 CB5  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  C55 1H54 2H54 
CONECT      C55    4 C54  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    4 C56  C58 1H57 2H57 
CONECT      C58    4 C57  C59 1H58 2H58 
CONECT      C59    4 C58  C60 1H59 2H59 
CONECT      C60    4 C59  C61 1H60 2H60 
CONECT      C61    4 C60  C62 1H61 2H61 
CONECT      C62    4 C61  C63 1H62 2H62 
CONECT      C63    4 C62  C64 1H63 2H63 
CONECT      C64    4 C63 1H64 2H64 3H64 
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 OHA3 
CONECT      CA2    4 C1   OA2 1HA2 2HA2 
CONECT      CA3    4 OA5  CA4 1HA3 2HA3 
CONECT      CA4    4 CA3  CA6  OA6 1HA4 
CONECT      CA6    4 CA4  OA8 1HA6 2HA6 
CONECT      OA8    2 CA6  CA7 
CONECT      OA9    2 CA7 1HA9 
CONECT      CA7    4 OA8  OA9  C31 1HA7 
CONECT      C31    4 CA7  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41 1H42 2H42 3H42 
CONECT      OA6    2 CA4  CA5 
CONECT      OA7    2 CA5 OHA7 
CONECT      CA5    4 OA6  OA7  C11 1HA5 
CONECT      C11    4 CA5  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     3H64    1 C64 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1HB5    1 CB5 
CONECT     OHB7    1 OB7 
CONECT     1HB4    1 CB4 
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT     1HB7    1 CB7 
CONECT     1HB9    1 OB9 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT     3H75    1 C75 
xxCONECT     1HB3    1 OB3 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HC1    1 C1  
CONECT     1HO1    1 O1  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HA4    1 CA4 
CONECT     1HA5    1 CA5 
CONECT     OHA7    1 OA7 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1HA9    1 OA9 
CONECT     1HA7    1 CA7 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     2HB3    1 CB3 
CONECT     3HB3    1 CB3 
CONECT     1HA6    1 CA6 
CONECT     2HA6    1 CA6 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
xxCONECT     OHA3    1 OA3 
END
HET    CDN            197
HETNAM     CDN CARDIOLIPIN
FORMUL      CDN    C58 H120 O17 P2

RESIDUE   CDO     65
CONECT      C1     3 C2   H1   C6  
CONECT      C2     3 C1   N3   C8  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   H4  
CONECT      C5     3 C4   C7   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C5   N11 1H7  2H7  
CONECT      C8     3 C2   N9   N10 
CONECT      N9     2 C8   HN9 
CONECT      N10    3 C8  1H10 2H10 
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 1H17 2H17 
CONECT      N18    3 C13  C17  C19 
CONECT      C19    3 N18  C20  O21 
CONECT      C20    4 C19  N22  H20  C27 
CONECT      O21    1 C19 
CONECT      N22    3 C20  C23  H22 
CONECT      C23    4 N22  C24 1H23 2H23 
CONECT      C24    3 C23  O25  O26 
CONECT      O25    2 C24  H25 
CONECT      O26    1 C24 
CONECT      C27    4 C20 1H27 2H27  C28 
CONECT      C28    4 C27  H28  C33  C29 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C28  C32 1H33 2H33 
xxCONECT      H25    1 O25 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H22    1 N22 
CONECT      H20    1 C20 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H11    1 N11 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      HN9    1 N9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
END
HET    CDO             65
HETNAM     CDO 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)
HETNAM   2 CDO METHYLCARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-
HETNAM   3 CDO OXOPROPAN-2-YLAMINO)ACETIC ACID
FORMUL      CDO    C23 H32 N6 O4

RESIDUE   CDP     40
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  1H4  2H4  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* 2HO* 
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* 1H5* 2H5* 
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    2 PB  HO2B 
CONECT      O3B    1 PB  
CONECT     1H4     1 N4  
CONECT     2H4     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     2HO*    1 O2* 
CONECT      H3T    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2A    1 O2A 
CONECT     HO2B    1 O2B 
CONECT     HO1B    1 O1B 
END
HET    CDP             40
HETNAM     CDP CYTIDINE-5'-DIPHOSPHATE
FORMUL      CDP    C9 H15 N3 O11 P2

RESIDUE   CDR     21
CONECT      OGL    2 C1   HOG 
CONECT      C1     4 OGL  H1   C2   O1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O1   C6   H5  
CONECT      O1     2 C1   C5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      HOG    1 OGL 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    CDR             21
HETNAM     CDR 2,3-DIDEOXYFUCOSE
FORMUL      CDR    C6 H12 O3

RESIDUE   CDT     24
CONECT      NT     3 CT  1HT  2HT  
CONECT      CT     3 NT   OT   N   
CONECT      OT     1 CT  
CONECT      N      3 CT   CA  1HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 N   
CONECT     1HT     1 NT  
CONECT     2HT     1 NT  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT      HA     1 CA  
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  1HC1 2HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6   N1  1HC5 
CONECT      C6     4 C1   C5  1HC6 2HC6 
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
END
HET    CDU             54
HETNAM     CDU N-CYCLOHEXYL-N'-DECYLUREA
FORMUL      CDU    C17 H34 N2 O1

RESIDUE   CDV     23
CONECT      NT     3 CT  1HT  2HT  
CONECT      CT     3 NT   OT   N   
CONECT      OT     1 CT  
CONECT      N      3 CT   CA  1HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HN     1 N   
CONECT     1HT     1 NT  
CONECT     2HT     1 NT  
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   CDX     35
CONECT      OAO    1 CAP 
CONECT      CAP    3 OAO  CAQ  NAI 
CONECT      NAI    3 CAP  HAI  CAC 
CONECT      CAC    3 NAI  OAB  CAD 
CONECT      OAB    1 CAC 
CONECT      CAD    4 CAC 1HAD 2HAD  NAJ 
CONECT      CAQ    4 CAP  NAJ 1HAQ 2HAQ 
CONECT      NAJ    3 CAD  CAQ  CAK 
CONECT      CAK    4 NAJ 1HAK 2HAK  CAL 
CONECT      CAL    4 CAK  HAL  NAM  CAE 
CONECT      CAE    4 CAL 1HAE 2HAE 3HAE 
CONECT      NAM    3 CAL  CAF  CAR 
CONECT      CAR    4 NAM  CAS 1HAR 2HAR 
CONECT      CAS    3 CAR  NAN  OAT 
CONECT      OAT    1 CAS 
CONECT      NAN    3 CAS  CAG  HAN 
CONECT      CAG    3 NAN  CAF  OAH 
CONECT      CAF    4 NAM  CAG 1HAF 2HAF 
CONECT      OAH    1 CAG 
CONECT      HAI    1 NAI 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT      HAL    1 CAL 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT      HAN    1 NAN 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     3HAE    1 CAE 
END
HET    CDX             35
HETSYN     CDX ICRF-187
HETNAM     CDX (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-
HETNAM   2 CDX PIPERAZINEDIONE
FORMUL      CDX    C11 H16 N4 O4

RESIDUE   CDY     30
CONECT      O5*    2 C5*  HO5 
CONECT      C5*    4 O5*  C4* 1HC5 2HC5 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2* 1HC3 2HC3 
CONECT      C2*    4 C3*  C1* 1HC2 2HC2 
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   N1  CL   
CONECT     CL      1 C2  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      HO5    1 O5* 
CONECT     1HC5    1 C5* 
CONECT     2HC5    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT     1HC2    1 C2* 
CONECT     2HC2    1 C2* 
CONECT     1HC3    1 C3* 
CONECT     2HC3    1 C3* 
CONECT      HC8    1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    CDY             30
HETNAM     CDY 2-CHLORODIDEOXYADENOSINE
FORMUL      CDY    C10 H12 N5 O2 CL1

RESIDUE   CE       1
CONECT     CE      0
END
HET    CE               1
HETNAM     CE  CERIUM (III) ION
FORMUL      CE     CE1 3+

RESIDUE   CE1     95
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      O13    2 C12  C14 
CONECT      C14    4 O13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      O19    2 C18  C20 
CONECT      C20    4 O19  C21 1H20 2H20 
CONECT      C21    4 C20  O22 1H21 2H21 
CONECT      O22    2 C21  C23 
CONECT      C23    4 O22  C24 1H23 2H23 
CONECT      C24    4 C23  O25 1H24 2H24 
CONECT      O25    2 C24  C26 
CONECT      C26    4 O25  C27 1H26 2H26 
CONECT      C27    4 C26  O28 1H27 2H27 
CONECT      O28    2 C27  C29 
CONECT      C29    4 O28  C30 1H29 2H29 
CONECT      C30    4 C29  O31 1H30 2H30 
CONECT      O31    2 C30  C32 
CONECT      C32    4 O31  C33 1H32 2H32 
CONECT      C33    4 C32  O34 1H33 2H33 
CONECT      O34    2 C33  C35 
CONECT      C35    4 O34  C36 1H35 2H35 
CONECT      C36    4 C35  O37 1H36 2H36 
CONECT      O37    2 C36  H37 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    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    41H12 2H12 3H12  C7  
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  1H6  2H6   C11 
CONECT      C11    4 C6   H11  C25  N24 
CONECT      C25    3 C11  O28  O27 
CONECT      O28    1 C25 
CONECT      O27    1 C25 
CONECT      N24    4 C11 1H24 2H24 3H24 
CONECT      C13    4 C7  1H13 2H13 3H13 
CONECT      C14    4 C7  1H14 2H14 3H14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H11    1 C11 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT     3H24    1 N24 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    CE2             31
HETSYN     CE2 (S)-ATPA, (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-
HETSYN   2 CE2 ISOXAZOL-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 S    C1   N    HC  
CONECT      C1     4 C    N1   H1   C5  
CONECT      S      2 C    C2  
CONECT      C2     4 S    C3  1H2  2H2  
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   C7   O2  
CONECT      O2     1 C6  
CONECT      C7     3 C6   C14  N2  
CONECT      N2     2 C7   O1  
CONECT      O1     2 N2   C8  
CONECT      C8     4 O1  1H8  2H8  3H8  
CONECT      C14    3 C7   N3   C13 
CONECT      N3     2 C14  C15 
CONECT      C15    3 N3   N4   S1  
CONECT      N4     3 C15 1H4  2H4  
CONECT      S1     2 C15  C13 
CONECT      C13    3 C14  S1   H13 
CONECT      C9     4 C3  1H9  2H9   O3  
CONECT      O3     2 C9   C10 
CONECT      C10    3 O3   O4   C11 
CONECT      O4     1 C10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    3 C4   O5   O6  
CONECT      O5     1 C12 
CONECT      O6     2 C12  HO6 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H13    1 C13 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HC     1 C   
xxCONECT      HO6    1 O6  
END
HET    CE3             47
HETSYN     CE3 CEFOTAXIME
HETNAM     CE3 (6S,7S)-3-[(ACETYLOXY)METHYL]-7-{[(2E)-2-(2-AMINO-1,3-
HETNAM   2 CE3 THIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}-8-OXO-5-
HETNAM   3 CE3 THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
FORMUL      CE3    C16 H17 N5 O7 S2

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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HO1    1 O1  
xxCONECT      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 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C8  1H12 2H12 3H12 
CONECT      N13    3 C6   C14  HN3 
CONECT      C14    4 N13  C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN3    1 N13 
CONECT      HN7    1 N7  
END
HET    CEB             32
HETSYN     CEB DG-420314
HETNAM     CEB 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-
HETNAM   2 CEB 1,3,5-TRIAZINE
FORMUL      CEB    C10 H15 N6 CL1

RESIDUE   CEC     11
CONECT      C1     2 O1   N1  
CONECT      O1     1 C1  
CONECT      N1     3 C1   C2   HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2  CL1  1H3  2H3  
CONECT     CL1     1 C3  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    CEC             11
HETNAM     CEC CHLOROETHYLCARBAMOYL GROUP
FORMUL      CEC    C3 H5 N1 O1 CL1

RESIDUE   CED     38
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C3' 
CONECT      C3'    4 C3  1H3' 2H3' 3H3' 
CONECT      C4     3 C3   N5   C4' 
CONECT      C4'    3 C4   O4A  O4B 
CONECT      O4A    1 C4' 
CONECT      O4B    2 C4'  HO4 
CONECT      N5     3 C4   HN5  C6  
CONECT      C6     4 S1   N5   C7   H6  
CONECT      C7     4 C6   C8   N10  H7  
CONECT      C8     3 C7   H8   O9  
CONECT      O9     1 C8  
CONECT      N10    3 C7   C11  HN1 
CONECT      C11    3 N10  C13  O12 
CONECT      O12    1 C11 
CONECT      C13    4 C11  C14 1H13 2H13 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
xxCONECT      HO4    1 O4B 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      HN1    1 N10 
CONECT      HN5    1 N5  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    CED             38
HETSYN     CED DEGRADED CEPHALORIDINE
HETNAM     CED 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-
HETNAM   2 CED ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CED    C14 H16 N2 O4 S2

RESIDUE   CEF     49
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     3 C2   C3'  C4  
CONECT      C3'    4 C3   O2' 1H3' 2H3' 
CONECT      C2'    3 O1'  O2'  C1' 
CONECT      O1'    1 C2' 
CONECT      O2'    2 C3'  C2' 
CONECT      C1'    4 C2' 1H1' 2H1' 3H1' 
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  8H8  
CONECT      O9     1 C8  
CONECT      N10    3 C7   C11  HN1 
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 1H18 2H18 3H18 
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 1HN8 2HN8 
CONECT      N19    2 C14  C17 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     3H1'    1 C1' 
xxCONECT      HO4    1 O4B 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     8H8     1 C8  
CONECT      HN1    1 N10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H15    1 C15 
CONECT     1HN8    1 N18 
CONECT     2HN8    1 N18 
CONECT      HN2    1 N5  
END
HET    CEF             49
HETNAM     CEF CEFOTAXIME GROUP
FORMUL      CEF    C16 H19 N5 O7 S2

RESIDUE   CEG     31
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   H6A  H6B 
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  8HOB 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6A    1 C6  
CONECT      H6B    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     8HOB    1 O8B 
END
HET    CEG             31
HETNAM     CEG 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE
FORMUL      CEG    C9 H14 O8

RESIDUE   CEH     94
CONECT      S1     2 C1   C4  
CONECT      C1     4 S1   C2  1H1  2H1  
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 1H5  2H5  
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 1H10 2H10 
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 1H17 2H17 
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 1H20 2H20 
CONECT      C25    4 C30 1H25 2H25 3H25 
CONECT      C27    4 N3   C28  C29  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
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 1H21 2H21 
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 1H32 2H32 3H32 
CONECT      O12    1 C26 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
CONECT     HO13    1 O13 
CONECT      H4     1 C4  
CONECT      HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      HO2    1 O2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT      HN4    1 N4  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
xxCONECT      HO5    1 O5  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      HN5    1 N5  
CONECT      HN3    1 N3  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      HN6    1 N6  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
xxCONECT     HO10    1 O10 
CONECT      H27    1 C27 
CONECT      H30    1 C30 
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]-
HETNAM   3 CEH PROPYL}-2-(CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-
HETNAM   4 CEH DIHYDRO-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  N1   C10 
CONECT      C10    4 C2  1H10 2H10  C11 
CONECT      C11    3 C10  C16  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  O17 
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   N7   C26 
CONECT      C26    4 C8  1H26 2H26  C27 
CONECT      C27    3 C26  C32  C28 
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   C19  C5  
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      H25    1 O25 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H17    1 O17 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
END
HET    CEI             52
HETSYN     CEI COELENTERAMIDE
HETNAM     CEI N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-
HETNAM   2 CEI HYDROXYPHENYL)ACETAMIDE
FORMUL      CEI    C25 H21 N3 O3

RESIDUE   CEJ     13
CONECT      C1     4 C2   C5  1H1C 2H1C 
CONECT      O3     1 C2  
CONECT      C2     3 C1   O3   C10 
CONECT      C7     3 C5   O8   C10 
CONECT      C5     4 C1   C7  1H5C 2H5C 
CONECT      O8     1 C7  
CONECT      C10    4 C2   C7  1H10 2H10 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    CEJ             13
HETNAM     CEJ CYCLOPENTANE-1,3-DIONE
FORMUL      CEJ    C5 H6 O2

RESIDUE   CEL     40
CONECT      S1     4 C15  N3   O2   O1  
CONECT      C15    3 S1   C14  C16 
CONECT      C14    3 C15  C13 CH14 
CONECT      C13    3 C14  C12 CH13 
CONECT      C12    3 C13  C17  N2  
CONECT      C17    3 C12  C16 CH17 
CONECT      C16    3 C15  C17 CH16 
CONECT      N2     3 C12  C3   N1  
CONECT      C3     3 N2   C5   C2  
CONECT      C5     3 C3   C10  C6  
CONECT      C10    3 C5   C9  CH10 
CONECT      C9     3 C10  C8   HC9 
CONECT      C8     3 C9   C11  C7  
CONECT      C11    4 C8  1H11 2H11 3H11 
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  1HN3 2HN3 
CONECT      O2     1 S1  
CONECT      O1     1 S1  
CONECT     CH14    1 C14 
CONECT     CH13    1 C13 
CONECT     CH17    1 C17 
CONECT     CH16    1 C16 
CONECT     CH10    1 C10 
CONECT      HC9    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HC7    1 C7  
CONECT      HC6    1 C6  
CONECT      HC2    1 C2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    CEL             40
HETSYN     CEL CELECOXIB
HETNAM     CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-
HETNAM   2 CEL 1-YL]BENZENESULFONAMIDE
FORMUL      CEL    C17 H14 N3 O2 F3 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 1H9  2H9  
CONECT      C10    3 C9   O11  H10 
CONECT      O11    1 C10 
CONECT      C12    3 C3   O13  O14 
CONECT      O13    1 C12 
CONECT      O14    2 C12 4HO1 
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     4HO1    1 O14 
END
HET    CEM             25
HETNAM     CEM N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-
HETNAM   2 CEM CISPROPENYL)AMINE
FORMUL      CEM    C8 H11 N1 O5

RESIDUE   CEN     44
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1   C3  1HC2 2HC2 
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  1H13 2H13 
CONECT      N14    3 C7   C15  H14 
CONECT      C15    3 N14  O16  C17 
CONECT      O16    1 C15 
CONECT      C17    4 C15  C5  1H17 2H17 
CONECT      C1     3 O2   O3   C   
CONECT      O2     1 C1  
CONECT      O3     2 C13  C1  
CONECT      C      4 C1  1HC  2HC  3HC  
CONECT      C5     4 C17  C9  1HC5 2HC5 
CONECT      C9     4 C5   C11 1HC9 2HC9 
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     1HC     1 C   
CONECT     2HC     1 C   
CONECT     3HC     1 C   
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
xxCONECT      HO4    1 O4  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      H14    1 N14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
xxCONECT      HO     1 O   
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  1HC2 2HC2 
CONECT      C3     3 C2   C3'  C4  
CONECT      C3'    3 C3  1H3' 2H3' 
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 1H13 2H13 
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     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC8    1 C8  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H10    1 N10 
xxCONECT      H4A    1 O4A 
END
HET    CEO             36
HETSYN     CEO HYDROLYZED CEPHALOTHIN
HETNAM     CEO 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-
HETNAM   2 CEO ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CEO    C14 H14 N2 O4 S2

RESIDUE   CEP     42
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C3' 
CONECT      C3'    4 C3   C2' 1H3' 2H3' 
CONECT      C2'    3 C3'  O1'  O2' 
CONECT      O1'    1 C2' 
CONECT      O2'    2 C2'  C1' 
CONECT      C1'    4 O2' 1H1' 2H1' 3H1' 
CONECT      C4     3 C3   N5   C4' 
CONECT      C4'    3 C4   O4A  O4B 
CONECT      O4A    1 C4' 
CONECT      O4B    2 C4'  HO4 
CONECT      N5     2 C4   C6  
CONECT      C6     4 S1   N5   C7   H6  
CONECT      C7     4 C6   C8   N10  H7  
CONECT      C8     2 C7   O9  
CONECT      O9     1 C8  
CONECT      N10    3 C7   C11  HN1 
CONECT      C11    3 N10  C13  O12 
CONECT      O12    1 C11 
CONECT      C13    4 C11  C14 1H13 2H13 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     3H1'    1 C1' 
xxCONECT      HO4    1 O4B 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HN1    1 N10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    CEP             42
HETNAM     CEP CEPHALOTHIN GROUP
FORMUL      CEP    C16 H16 N2 O6 S2

RESIDUE   CEQ     20
CONECT     SI1     4 C2   C3   C4   C5  
CONECT      C2     4SI1  1H2  2H2  3H2  
CONECT      C3     4SI1  1H3  2H3  3H3  
CONECT      C4     4SI1  1H4  2H4  3H4  
CONECT      C5     4SI1   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
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  1HN1 2HN1 
CONECT      O1     1 C4  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      O2     1 C1  
CONECT      C3     4 C2   O3   C4  1H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 O1   C3   C5  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     1H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     1H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    CER             35
HETSYN     CER CERULENIN
HETNAM     CER (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-
HETNAM   2 CER DODECADIENAMIDE
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 3H18 2H18 1H18 
CONECT      O17    2 C18  N16 
CONECT      N16    2 O17  C13 
CONECT      C13    3 C14  N16  C11 
CONECT      C4'    3 C4   O4A  O4B 
CONECT      O4A    2 C4'  H4O 
CONECT      O4B    1 C4' 
CONECT      O9     1 C8  
CONECT      C8     3 O9   C7   O9A 
CONECT      C3'    4 C3  3H3' 2H3' 1H3' 
CONECT      C3     3 C3'  C4   C2  
CONECT      C2     4 C3   S1  1H2  2H2  
CONECT      S1     2 C2   C6  
CONECT      C6     4 S1   C7   N5   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     3H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H10    1 N10 
CONECT      HN5    1 N5  
CONECT     3H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H3'    1 C3' 
CONECT      HO9    1 O9A 
xxCONECT      H4O    1 O4A 
END
HET    CES             43
HETSYN     CES CEFUROXIME (INHIBITION FORM)
HETNAM     CES 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-
HETNAM   2 CES METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-
HETNAM   3 CES CARBOXYLIC 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 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C8  1H12 2H12 3H12 
CONECT      N13    3 C6   C14  HN3 
CONECT      C14    4 N13  C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN3    1 N13 
CONECT      HN7    1 N7  
END
HET    CET             32
HETSYN     CET DG-420315
HETNAM     CET 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-
HETNAM   2 CET 1,3,5-TRIAZINE
FORMUL      CET    C10 H15 N6 CL1

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   C10  O1  
CONECT      O1     1 C12 
CONECT      C10    4 C12  C8  1H10 2H10 
CONECT      C8     4 C10  C6  1H8  2H8  
CONECT      C6     4 C8   C7  1H6  2H6  
CONECT      C7     4 C6   C9  1H7  2H7  
CONECT      C9     4 C7   C11 1H9  2H9  
CONECT      C11    4 C9   C13 1H11 2H11 
CONECT      C13    3 C11  O2   C15 
CONECT      O2     1 C13 
CONECT      C15    4 C13  F3   F2   F1  
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
END
HET    CF3             39
HETNAM     CF3 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE
FORMUL      CF3    C15 H18 N1 O2 F3

RESIDUE   CF5     41
CONECT      O1P    1 P   
CONECT      P      4 O1P  O5S  O3P  O2P 
CONECT      O3P    2 P    H3P 
CONECT      O2P    2 P    H2P 
CONECT      O5S    2 P    C5S 
CONECT      C5S    4 O5S  C4S 1H5S 2H5S 
CONECT      C4S    4 C5S  O4S  C3S  H4S 
CONECT      C3S    4 C4S  O3S  C2S  H3S 
CONECT      O3S    2 C3S  H1  
CONECT      O4S    2 C4S  C1S 
CONECT      C1S    4 O4S  N3   C2S  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  1H7  2H7  
CONECT      C8     4 C7   O8   C9   H8  
CONECT      C9     3 C10  C8   N1  
CONECT      N1     2 C2   C9  
CONECT      O8     2 C8   HO8 
CONECT      HO8    1 O8  
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN6    1 N6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H1S    1 C1S 
CONECT      H4S    1 C4S 
CONECT     1H5S    1 C5S 
CONECT     2H5S    1 C5S 
xxCONECT      H3P    1 O3P 
xxCONECT      H2P    1 O2P 
CONECT      H3S    1 C3S 
CONECT      H1     1 O3S 
CONECT      H2S    1 C2S 
CONECT      H3     1 O2S 
END
HET    CF5             41
HETNAM     CF5 COFORMYCIN 5'-PHOSPHATE
FORMUL      CF5    C11 H17 N4 O8 P1

RESIDUE   CFA     19
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1   O1' 1H2C 2H2C 
CONECT      C1'    3 C2'  O1'  C6' 
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     1H2C    1 C2  
CONECT     2H2C    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 O3 CL2

RESIDUE   CFB     31
CONECT      O5'    2 C5'  H5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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'  F    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   N1  CL   
CONECT     CL      1 C2  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H5'    1 O5' 
CONECT      H3'    1 C3' 
CONECT      H1     1 O3' 
CONECT      H2'    1 C2' 
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 N5 O3 CL1 F1

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 C10  C7   C14 FE   
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     FE     10 C1   C2   C3   C4   C5   C6   C7   C8   C9   C10 
CONECT      N1     3 C11  C12  C13 
CONECT      C12    4 N1  1H12 2H12 3H12 
CONECT      C13    4 N1  1H13 2H13 3H13 
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 
xxCONECT      HO2    1 O2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
END
HET    CFC             34
HETNAM     CFC 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE
FORMUL      CFC    C14 H15 N1 O3 FE1

RESIDUE   CFF     24
CONECT      N1     3 C2   C10  C6  
CONECT      C2     3 N1   N3   O11 
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT      C6     3 N1   C5   O13 
CONECT      N3     3 C2   C12  C4  
CONECT      O11    1 C2  
CONECT      C12    4 N3  1H12 2H12 3H12 
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  1H8  
CONECT      C14    4 N7  1H14 2H14 3H14 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H8     1 C8  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    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   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    3FE1  FE2  FE4  
CONECT      S4A    3FE1  FE3  FE4  
CONECT      S3A    2FE4  FE5  
CONECT      S2A    3FE1  FE2  FE3  
CONECT      S1B    3FE5  FE6  MO1  
CONECT      S2B    2FE2  FE6  
CONECT      S3B    3FE6  FE7  MO1  
CONECT      S4B    3FE5  FE7  MO1  
CONECT      S5     2FE3  FE7  
END
HET    CFM             17
HETNAM     CFM FE-MO-S CLUSTER
FORMUL      CFM    FE7 MO1 S9

RESIDUE   CFN     18
CONECT      S3A    2FE4  FE5  
CONECT     FE4     4 S3A  NX   S1A  S4A 
CONECT      S1A    3FE4  FE1  FE2  
CONECT      S4A    3FE4  FE1  FE3  
CONECT     FE3     4 S4A  NX   S2A  S5A 
CONECT      S2A    3FE3  FE1  FE2  
CONECT     FE7     4 NX   S3B  S4B  S5A 
CONECT      S4B    3FE7  FE5  MO1  
CONECT     MO1     3 S4B  S1B  S3B 
CONECT      S1B    3MO1  FE5  FE6  
CONECT     FE6     4 S1B  NX   S2B  S3B 
CONECT     FE2     4 S1A  S2A  NX   S2B 
CONECT     FE1     3 S1A  S4A  S2A 
CONECT     FE5     4 S3A  S4B  S1B  NX  
CONECT      S2B    2FE6  FE2  
CONECT      S3B    3FE7  MO1  FE6  
CONECT      S5A    2FE3  FE7  
CONECT      NX     6FE4  FE3  FE7  FE6  FE2  FE5  
END
HET    CFN             18
HETNAM     CFN FE(7)-MO-S(9)-N CLUSTER
FORMUL      CFN    N1 S9 FE7 MO1

RESIDUE   CFO      4
CONECT     CL      1FE2  
CONECT     FE2     2CL    O   
CONECT      O      2FE2  FE1  
CONECT     FE1     1 O   
END
HET    CFO              4
HETNAM     CFO CHLORO DIIRON-OXO MOIETY
FORMUL      CFO    O1 CL1 FE2

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      H8     1 C8  
CONECT      HN9    1 N9  
END
HET    CFP             13
HETNAM     CFP 6-CHLORO-2-FLUOROPURINE
FORMUL      CFP    C5 H2 N4 CL1 F1

RESIDUE   CFS     36
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HZ  2HZ  
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     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT      HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HH1    1 OH1 
CONECT      HCH    1 CH  
xxCONECT      HXT    1 OXT 
END
HET    CFS             36
HETNAM     CFS 4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-HYDROXY-PENTANOIC
HETNAM   2 CFS ACID
FORMUL      CFS    C11 H19 N1 O3 F2

RESIDUE   CFT      4
CONECT      C1     3 FB1  FB2  FB3 
CONECT      FB1    1 C1  
CONECT      FB2    1 C1  
CONECT      FB3    1 C1  
END
HET    CFT              4
HETNAM     CFT TRIFLUOROMETHYL
FORMUL      CFT    C1 F3

RESIDUE   CFX     45
CONECT      C4     3 N1   O5   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 1HC9 2HC9 
CONECT      C10    3 C9   C11  C15 
CONECT      C11    3 N1   C10  C12 
CONECT      C15    4 C10  O30 1H15 2H15 
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 1H17 2H17 3H17 
CONECT      N18    3 C3   C19  H18 
CONECT      C19    3 N18  O21  C20 
CONECT      O21    1 C19 
CONECT      C20    4 C19  C23 1H20 2H20 
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 1H33 2H33 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H18    1 N18 
CONECT      HC2    1 C2  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
xxCONECT      HXT    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
END
HET    CFX             45
HETNAM     CFX CEFOXITIN
FORMUL      CFX    C16 H17 N3 O7 S2

RESIDUE   CG      31
CONECT      C1     3 C2   C9  1H1  
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  1HN6 
CONECT      N7     3 C5  1HN7 2HN7 
CONECT      C8     3 C4   C9  1H8  
CONECT      C9     3 C1   C8  1H9  
CONECT      C10    4 C3   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C2   C11  N13 
CONECT      N13    2 C12  N14 
CONECT      N14    3 N13  C15 1H14 
CONECT      C15    3 N14  N16  N17 
CONECT      N16    2 C15 1H16 
CONECT      N17    3 C15 1H17 2H17 
CONECT     1HN6    1 N6  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H1     1 C1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H14    1 N14 
CONECT     1H17    1 N17 
CONECT     2H17    1 N17 
CONECT     1H16    1 N16 
END
HET    CG              31
HETNAM     CG  4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE
FORMUL      CG     C11 H14 N6

RESIDUE   CG2     65
CONECT      N1G    3 C6G 1HNG  C2G 
CONECT      C2G    3 N1G  N2G  N3G 
CONECT      N2G    3 C2G 1H2G 2H2G 
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* 1HC' 2HC' 
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* 1HCA 2HCA 
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 1H4C 2H4C 
CONECT     1H2G    1 N2G 
CONECT     2H2G    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     1HC'    1 CE* 
CONECT     2HC'    1 CE* 
xxCONECT      H2P    1 O2P 
CONECT      HOB    1 O5* 
CONECT     1HCA    1 C5* 
CONECT     2HCA    1 C5* 
CONECT      HCD    1 C4* 
CONECT      HCE    1 C3* 
CONECT      HCF    1 C1* 
CONECT      HOC    1 O3* 
CONECT      HCG    1 C2* 
CONECT      H6U    1 C6U 
CONECT      H5U    1 C5U 
CONECT     1H4C    1 N4C 
CONECT     2H4C    1 N4C 
CONECT     1HNG    1 N1G 
END
HET    CG2             65
HETNAM     CG2 CYTIDYL-2'-5'-PHOSPHO-GUANOSINE
FORMUL      CG2    C19 H25 N8 O12 P1

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  1H8C 2H8C 
CONECT      C7     4 C8   C6  1H7C 2H7C 
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      H1     1 N1  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H5     1 C5  
CONECT      HA     1 O3  
CONECT      H4     1 C4  
CONECT      HB     1 O4  
CONECT      HC     1 O5  
CONECT      HO     1 O2  
END
HET    CGB             25
HETSYN     CGB (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-
HETSYN   2 CGB TETROL
HETNAM     CGB CALYSTEGINE B2
FORMUL      CGB    C7 H13 N1 O4

RESIDUE   CGF     29
CONECT      O5     2 C5   C1  
CONECT      C1     4 O5   N1   C7   C2  
CONECT      C7     3 C1   O7   N7  
CONECT      N7     3 C7  1HN7 2HN7 
CONECT      O7     1 C7  
CONECT      N1     2 C1   N2  
CONECT      N2     2 N1   N3  
CONECT      N3     1 N2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 O5   C4   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
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    CGF             29
HETNAM     CGF C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE
FORMUL      CGF    C7 H12 N4 O6

RESIDUE   CGN     15
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     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   CGP     63
CONECT      P      4 O1P  O2P CO3* GO5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT     CO5*    2CC5* CHO5 
CONECT     CC5*    4CO5* CC4* CH51 CH52 
CONECT     CC4*    4CC5* CC3* CO4* CH4* 
CONECT     CO4*    2CC4* CC1* 
CONECT     CC3*    4CC4* CC2* CO3* CH3* 
CONECT     CO3*    2 P   CC3* 
CONECT     CC2*    4CC3* CC1* CH21 CH22 
CONECT     CC1*    4CO4* CC2* CN1  CH1* 
CONECT     CN1     3CC1*  CC2  CC6 
CONECT      CC2    3CN1  CN3  CO2  
CONECT     CN3     2 CC2  CC4 
CONECT      CC4    3CN3   CC5 CN4  
CONECT      CC5    3 CC4  CC6 CH5  
CONECT      CC6    3CN1   CC5 CH6  
CONECT     CO2     1 CC2 
CONECT     CN4     3 CC4 CH41 CH42 
CONECT     GO5*    2 P   GC5* 
CONECT     GC5*    4GO5* GC4* GH51 GH52 
CONECT     GC4*    4GC5* GO4* GC3* GH4* 
CONECT     GO4*    2GC4* GC1* 
CONECT     GC3*    4GC4* GO3* GC2* GH3* 
CONECT     GO3*    2GC3* GHO3 
CONECT     GC2*    4GC3* GC1* GH21 GH22 
CONECT     GC1*    4GO4* GC2* GN9  GH1* 
CONECT     GN9     3GC1* GC8  GC4  
CONECT     GC8     3GN9  GN7  GH8  
CONECT     GN7     2GC8  GC5  
CONECT     GC5     3GN7  GC6  GC4  
CONECT     GC6     3GC5  GO6  GN1  
CONECT     GO6     1GC6  
CONECT     GN1     3GC6  GC2  GH1  
CONECT     GC2     3GN1  GN2  GN3  
CONECT     GN2     3GC2  GHN1 GHN2 
CONECT     GN3     2GC2  GC4  
CONECT     GC4     3GN9  GC5  GN3  
xxCONECT     2HOP    1 O2P 
CONECT     CH51    1CC5* 
CONECT     CH52    1CC5* 
CONECT     CHO5    1CO5* 
CONECT     CH4*    1CC4* 
CONECT     CH3*    1CC3* 
CONECT     CH21    1CC2* 
CONECT     CH22    1CC2* 
CONECT     CH1*    1CC1* 
CONECT     CH41    1CN4  
CONECT     CH42    1CN4  
CONECT     CH5     1 CC5 
CONECT     CH6     1 CC6 
CONECT     GH51    1GC5* 
CONECT     GH52    1GC5* 
CONECT     GH4*    1GC4* 
CONECT     GH3*    1GC3* 
CONECT     GHO3    1GO3* 
CONECT     GH21    1GC2* 
CONECT     GH22    1GC2* 
CONECT     GH1*    1GC1* 
CONECT     GH8     1GC8  
CONECT     GH1     1GN1  
CONECT     GHN1    1GN2  
CONECT     GHN2    1GN2  
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  1H2  
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      C7     3 C3   N8  1H7  
CONECT      N8     2 C7   N12 
CONECT      C9     3 C1   N10  N11 
CONECT      N10    3 C9  1H10 2H10 
CONECT      N11    3 C9  1H11 2H11 
CONECT      N12    3 N8   C13 1H12 
CONECT      C13    3 N12  N15  N19 
CONECT      N15    3 C13 1H15 2H15 
CONECT      N19    3 C13  N20 1H19 
CONECT      N20    2 N19  C21 
CONECT      C21    3 N20  C22 1H21 
CONECT      C22    3 C21  C23  C27 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C25  C27  C28 
CONECT      C27    3 C22  C26 1H27 
CONECT      C28    3 C26  N29  N30 
CONECT      N29    3 C28 1H29 2H29 
CONECT      N30    3 C28 1H30 2H30 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT     1H12    1 N12 
CONECT     1H7     1 C7  
CONECT     1H2     1 C2  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT     1H19    1 N19 
CONECT     1H21    1 C21 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT     1H27    1 C27 
END
HET    CGQ             48
HETSYN     CGQ CGP40215A, BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE]
HETSYN   2 CGQ CARBONIMIDIC DIHYDRAZIDE
HETNAM     CGQ 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-
HETNAM   2 CGQ [[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM
FORMUL      CGQ    C17 H22 N9 3+

RESIDUE   CGR     59
CONECT      O2B    2 PB  HO2B 
CONECT      PB     4 O2B RO5*  O1B  O3  
CONECT      O1B    1 PB  
CONECT      O3     2 PB   PA  
CONECT      PA     4 O3   O5*  O2A  O1A 
CONECT      O2A    1 PA  
CONECT      O1A    2 PA  HO1A 
CONECT     RO5*    2 PB  RC5* 
CONECT     RC5*    4RO5* RC4* 1H5  2H5  
CONECT     RC4*    4RC5* RO4* RC3* HC4* 
CONECT     RO4*    2RC4* RC1* 
CONECT     RC1*    4RO4* RC2*  N7  HC1* 
CONECT     RC2*    4RC1* RO2* RC3* HC2* 
CONECT     RO2*    2RC2*  HO2 
CONECT     RC3*    4RC4* RC2* RO3* HC3* 
CONECT     RO3*    2RC3*  HO3 
CONECT      N7     3RC1*  C8   C5A 
CONECT      C8     4 N7   N9  1H8  2H8  
CONECT      N9     3 C8   C4A  C1* 
CONECT      C1*    4 N9   C2*  O4*  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* 1H5* 2H5* 
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  N1A  N2A 
CONECT      N2A    3 C2A 1H2A 2H2A 
CONECT      N1A    3 C2A  C6A HN1A 
CONECT      C6A    3 C5A  N1A  O6A 
CONECT      O6A    1 C6A 
CONECT     HO2B    1 O2B 
CONECT     HO1A    1 O1A 
CONECT     1H5     1RC5* 
CONECT     2H5     1RC5* 
CONECT     HC4*    1RC4* 
CONECT     HC1*    1RC1* 
CONECT     HC2*    1RC2* 
CONECT      HO2    1RO2* 
CONECT     HC3*    1RC3* 
CONECT      HO3    1RO3* 
CONECT     1H8     1 C8  
CONECT     2H8     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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H2A    1 N2A 
CONECT     2H2A    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      HE2    1 CE2 
CONECT      HC1    1 CC  
CONECT      HC2    1 CC  
CONECT      HD     1 CD  
CONECT      HE     1 CE  
CONECT      HZ     1 CZ  
CONECT      HY     1 CY  
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      HA     1 CA  
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      H49    1 N35 
CONECT      H50    1 O48 
END
HET    CGS             50
HETSYN     CGS CGS-27023A
HETNAM     CGS N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)
HETNAM   2 CGS AMINO]-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  1H7C 2H7C 
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      CB     4 CG   C13 1HBC 2HBC 
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     1H7C    1 C7  
CONECT     2H7C    1 C7  
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT     1HBC    1 CB  
CONECT     2HBC    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)
HETSYN   2 CGT CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
HETNAM     CGT CARBA-GLUCOTROPAEOLIN
FORMUL      CGT    C15 H21 N1 O8 S2

RESIDUE   CGU     22
CONECT      N      3 CA  1HN  2HN  
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  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    3 CG   OE1  OE2 
CONECT      CD2    3 CG   OE3  OE4 
CONECT      OE1    1 CD1 
CONECT      OE2    2 CD1  HE2 
CONECT      OE3    1 CD2 
CONECT      OE4    2 CD2  HE4 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
xxCONECT      HE2    1 OE2 
xxCONECT      HE4    1 OE4 
END
HET    CGU             22
HETNAM     CGU GAMMA-CARBOXY-GLUTAMIC ACID
FORMUL      CGU    C6 H9 N1 O6

RESIDUE   CH      36
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    CH              36
HETNAM     CH  N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
FORMUL      CH     C9 H15 N3 O8 P1 1+

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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* *HO2 
CONECT      C3*    4 C2*  C4* 2H3*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT     2H3*    1 C3* 
CONECT     1HN4    1 N4  
CONECT     2HN4    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      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    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      21H   2H   
CONECT     1H      1 C   
CONECT     2H      1 C   
END
HET    CH2              3
HETNAM     CH2 METHYLENE GROUP
FORMUL      CH2    C1 H2

RESIDUE   CH3      4
CONECT      C      31HC  2HC  3HC  
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT     3HC     1 C   
END
HET    CH3              4
HETNAM     CH3 METHYL GROUP
FORMUL      CH3    C1 H3

RESIDUE   CH4     32
CONECT      CA     4 CB1  HA   C    CB2 
CONECT      CB1    4 CA   NG1 2HB1 3HB1 
CONECT      NG1    3 CB1  CD1 1HG  
CONECT      CD1    4 NG1  CE1 2HD1 3HD1 
CONECT      CE1    4 CD1  NZ1 2HE1 3HE1 
CONECT      NZ1    3 CE1 1HZ1 2HZ1 
CONECT      CB2    4 CA  2HB2 3HB2  NG2 
CONECT      NG2    3 CB2 2HG   CD2 
CONECT      CD2    4 NG2 2HD2 3HD2  CE2 
CONECT      CE2    4 CD2 2HE2 3HE2  NZ2 
CONECT      NZ2    3 CE2 1HZ2 2HZ2 
CONECT      C      2 CA   O   
CONECT      O      1 C   
CONECT     1HZ1    1 NZ1 
CONECT     2HZ1    1 NZ1 
CONECT     2HE1    1 CE1 
CONECT     3HE1    1 CE1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HG     1 NG1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT      HA     1 CA  
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT     2HG     1 NG2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     2HE2    1 CE2 
CONECT     3HE2    1 CE2 
CONECT     1HZ2    1 NZ2 
CONECT     2HZ2    1 NZ2 
END
HET    CH4             32
HETNAM     CH4 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]
HETNAM   2 CH4 METHYL}PROPANAL
FORMUL      CH4    C8 H19 N4 O1

RESIDUE   CH5     37
CONECT      C1     4 O3P  C2  1H1  2H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      C4     4 C5   O4P 1H4  2H4  
CONECT      C5     4 C4   N   1H5  2H5  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      H2P    1 O2P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
END
HET    CH5             37
HETSYN     CH5 GLYCERO-3-PHOSPHOCHOLINE
HETNAM     CH5 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-
HETNAM   2 CH5 TRIMETHYLETHANAMINIUM
FORMUL      CH5    C8 H21 N1 O6 P1 1+

RESIDUE   CH6     42
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      SD     2 CE   CG1 
CONECT      CG1    4 SD   CB1 1HG1 2HG1 
CONECT      CB1    4 CG1  CA1 1HB1 2HB1 
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  1HA3 2HA3 
CONECT      C3     3 CA3  O3   H3  
CONECT      O3     1 C3  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HOH    1 OH  
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H3     1 C3  
END
HET    CH6             42
HETSYN     CH6 CHROMOPHORE (MET-TYR-GLY)
HETNAM     CH6 [(4Z)-2-[1-AMINO-3-(METHYLSULFANYL)PROPYL]-4-(4-
HETNAM   2 CH6 HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-
HETNAM   3 CH6 YL]ACETALDEHYDE
FORMUL      CH6    C16 H19 N3 O3 S1

RESIDUE   CH7     41
CONECT      NZ     2 CA1  CE  
CONECT      CA1    3 NZ   C1   CB  
CONECT      CB     4 CA1  CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 NZ   CD  1HE  2HE  
CONECT      C1     3 CA1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      OH     2 CZ   HOH 
CONECT      CD2    3 CG2  CE2  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  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C1   C2   CA3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  OXT  O3  
CONECT      O3     1 C3  
CONECT      OXT    2 C3   HXT 
CONECT      HOH    1 OH  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HB2    1 CB2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      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-
HETNAM   2 CH7 TETRAHYDROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]
HETNAM   3 CH7 ACETIC ACID
FORMUL      CH7    C17 H17 N3 O4

RESIDUE   CHA     30
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      C3     4 C2   C1' 1H3  2H3  
CONECT      C1'    4 C3   C2'  C6'  H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C1'  C5' 1H6' 2H6' 
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      O1     2 C1   HO1 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1HN2    1 N2  
CONECT     2HN2    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   C4  CL3  
CONECT     CL3     1 C3  
CONECT      C4     3 C3   C5   O4  
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  
xxCONECT      HO2    1 O2  
END
HET    CHB             16
HETNAM     CHB 3-CHLORO-4-HYDROXYBENZOIC ACID
FORMUL      CHB    C7 H5 O3 CL1

RESIDUE   CHC     74
CONECT      C1     4 C2   C10 1HC1 2HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   O3   C4   HC3 
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15 CH14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20 CH17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C17  C21  C22 CH20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  OT1  OT2 
CONECT      C25    4 C26 1H25 2H25 3H25 
CONECT      C26    4 C6   C25 1H26 2H26 
CONECT      OT1    2 C24 OHT1 
CONECT      OT2    1 C24 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT     1HC4    1 C4  
CONECT     2HC4    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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     CH14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     CH17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     CH20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     OHT1    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 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
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 1H11 2H11 
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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C17  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      O25    1 C24 
CONECT      C24    3 C23  O25  O26 
CONECT      O26    2 C24  H26 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
xxCONECT      H26    1 O26 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H12    1 C12 
CONECT     HO12    1 O12 
CONECT      H14    1 C14 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    CHD             69
HETNAM     CHD CHOLIC ACID
FORMUL      CHD    C24 H40 O5

RESIDUE   CHF     37
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CH   CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HZ  2HZ  
CONECT      CH     4 CA   CM   OH1  OH2 
CONECT      OH1    2 CH   HH1 
CONECT      OH2    2 CH   HH2 
CONECT      CM     4 CH   C    F1   F2  
CONECT      F1     1 CM  
CONECT      F2     1 CM  
CONECT      C      3 CM   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT      HH1    1 OH1 
CONECT      HH2    1 OH2 
xxCONECT      HXT    1 OXT 
END
HET    CHF             37
HETNAM     CHF CYCLOHEXYLFLUOROSTATONE
FORMUL      CHF    C11 H19 N1 O4 F2

RESIDUE   CHG     26
CONECT      C1     4 C2   C6   C7   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C1   C8   N7   H7  
CONECT      C8     3 C7   O1   O2  
CONECT      N7     3 C7  1HN7 2HN7 
CONECT      O1     1 C8  
CONECT      O2     2 C8   HO2 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
xxCONECT      HO2    1 O2  
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  1H6  2H6  3H6  
CONECT      C4     4 C5  1H4  2H4   C3  
CONECT      C3     4 C4  1H3  2H3   C2  
CONECT      C2     4 C3  1H2  2H2   N1  
CONECT      N1     4 C2   C9   C10  C8  
CONECT      C9     4 N1  1H9  2H9  3H9  
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT      C8     4 N1  1H8  2H8  3H8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     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     3CL1   C2   C6  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   N1   C5  
CONECT      N1     3 C4   C8   HN1 
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C1   C5  1H6  
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 1H10 
CONECT      C11    3 C10  O2   N3  
CONECT      O2     1 C11 
CONECT      N3     3 C11  C12  C16 
CONECT      C12    4 N3   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  O3   C15  H14 
CONECT      O3     2 C14  HO3 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 N3   C15 1H16 2H16 
CONECT      C17    4 C10  C18 1H17 2H17 
CONECT      C18    3 C17  C19  C23 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 C20  F1   C22 
CONECT      F1     1 C21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C18  C22 1H23 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H10    1 C10 
CONECT      HN2    1 N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HO3    1 O3  
CONECT      H7     1 C7  
CONECT      HN1    1 N1  
CONECT     1H6     1 C6  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
END
HET    CHI             54
HETNAM     CHI 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-
HETNAM   2 CHI FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]
HETNAM   3 CHI AMIDE
FORMUL      CHI    C23 H23 N3 O3 CL1 F1

RESIDUE   CHK     55
CONECT      OX1    1 CX1 
CONECT      CX1    3 OX1  NX1  CX2 
CONECT      CX2    4 CX1  CX3 1HX2 2HX2 
CONECT      CX3    4 CX2  CX8  CX4  H1  
CONECT      CX4    4 CX3  CX5 1HX4 2HX4 
CONECT      CX5    4 CX4  CX6 1HX5 2HX5 
CONECT      CX6    4 CX5  CX7 1HX6 2HX6 
CONECT      CX7    4 CX6  CX8 1HX7 2HX7 
CONECT      CX8    4 CX3  CX7 1HX8 2HX8 
CONECT      NX1    3 CX1  CX9  CXB 
CONECT      CX9    4 NX1  CXA 1HX9 2HX9 
CONECT      CXA    4 CX9  OX2 1HXA 2HXA 
CONECT      OX2    2 CXA  HX2 
CONECT      CXB    4 NX1  CXC 1HXB 2HXB 
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 1HXG 2HXG 
CONECT      OX7    2 CXG  HX7 
CONECT      HX2    1 OX2 
CONECT     1HXA    1 CXA 
CONECT     2HXA    1 CXA 
CONECT     1HX9    1 CX9 
CONECT     2HX9    1 CX9 
CONECT     1HXB    1 CXB 
CONECT     2HXB    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     1HXG    1 CXG 
CONECT     2HXG    1 CXG 
CONECT      HX7    1 OX7 
CONECT     1HX2    1 CX2 
CONECT     2HX2    1 CX2 
CONECT      H1     1 CX3 
CONECT     1HX8    1 CX8 
CONECT     2HX8    1 CX8 
CONECT     1HX7    1 CX7 
CONECT     2HX7    1 CX7 
CONECT     1HX6    1 CX6 
CONECT     2HX6    1 CX6 
CONECT     1HX5    1 CX5 
CONECT     2HX5    1 CX5 
CONECT     1HX4    1 CX4 
CONECT     2HX4    1 CX4 
END
HET    CHK             55
HETSYN     CHK C-HEGA-8, CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE
HETNAM     CHK 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-
HETNAM   2 CHK XYLO-HEXITOL
FORMUL      CHK    C16 H31 N1 O7

RESIDUE   CHL    136
CONECT     MG      4 N A  N B  N C  N D 
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      N A    3MG    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    4 C1A  C3A  CAA  H2A 
CONECT      C3A    4 C2A  C4A  CMA  H3A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  C1  
CONECT      N B    3MG    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3MG    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    3 C2C  OMC  HMC 
CONECT      OMC    1 CMC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3MG    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
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 1HED 2HED 3HED 
CONECT      C1     4 O2A  C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT      HMC    1 CMC 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HBD    1 CBD 
CONECT     1HED    1 CED 
CONECT     2HED    1 CED 
CONECT     3HED    1 CED 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    CHL            136
HETNAM     CHL CHLOROPHYLL B
FORMUL      CHL    C55 H70 N4 O6 MG1

RESIDUE   CHM     10
CONECT      C1     4 C2  CL1  1H1  2H1  
CONECT      C2     3 C1   C3   O   
CONECT      C3     4 C2  CL3  1H3  2H3  
CONECT      O      1 C2  
CONECT     CL1     1 C1  
CONECT     CL3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    CHM             10
HETSYN     CHM CHLOROMETYL-KETONE
HETNAM     CHM 1,3-DICHLORO-PROPAN-2-ONE
FORMUL      CHM    C3 H4 O1 CL2

RESIDUE   CHN     25
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   C7   C3  1H2  
CONECT      C7     4 C2   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C4   N2  1H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      N2     3 C5  1HN2 2HN2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    CHN             25
HETNAM     CHN 4-AMINOMETHYL-CYCLOHEXYLAMINE
FORMUL      CHN    C7 H16 N2

RESIDUE   CHO     75
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8   O7   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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C17  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  O24  N25 
CONECT      O24    1 C24 
CONECT      N25    3 C24  C26  HN  
CONECT      C26    4 N25  C27 1H26 2H26 
CONECT      C27    3 C26  OT1  OT2 
CONECT      OT1    1 C27 
CONECT      OT2    2 C27  HOT 
CONECT      HN     1 N25 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
xxCONECT      HOT    1 OT2 
END
HET    CHO             75
HETNAM     CHO GLYCOCHENODEOXYCHOLIC ACID
FORMUL      CHO    C26 H43 N1 O5

RESIDUE   CHP     21
CONECT      N      3 CA  1HN  2HN  
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   H2  
CONECT      C3     3 C2   C4  CL3  
CONECT     CL3     1 C3  
CONECT      C4     3 C3   C5   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      H2     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 N1 O3 CL1

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  1HBC 2HBC 
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 1HBP 2HBP 
CONECT      CGP    4 CBP  CDP 1HGP 2HGP 
CONECT      CDP    4 NP   CGP 1HDP 2HDP 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HD1    1 ND1 
CONECT      HE1    1 CE1 
CONECT      HD2    1 CD2 
CONECT      HAP    1 CAP 
CONECT     1HDP    1 CDP 
CONECT     2HDP    1 CDP 
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     1HGP    1 CGP 
CONECT     2HGP    1 CGP 
END
HET    CHQ             31
HETSYN     CHQ (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,
HETSYN   2 CHQ 2-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   C5   O2   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   C11  O1   H10 
CONECT      O1     2 C10  C13 
CONECT      C11    4 C10  C12  O6   H11 
CONECT      O6     2 C11  C20 
CONECT      C12    3 C1   C11  H12 
CONECT      C13    4 O1   C14  O3   H13 
CONECT      O3     2 C13  C17 
CONECT      C14    4 C13  C15  N1   H14 
CONECT      N1     3 C14  C19  HN1 
CONECT      C19    4 N1  1H19 2H19 3H19 
CONECT      C15    4 C14  C16  O4   H15 
CONECT      O4     2 C15  HO4 
CONECT      C16    4 C15  C17  O5   H16 
CONECT      O5     2 C16  HO5 
CONECT      C17    4 O3   C16  C18  H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C20    3 O6   C21  O7  
CONECT      O7     1 C20 
CONECT      C21    3 C20  C22  C26 
CONECT      C22    3 C21  C23  O9  
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  C29  O8  
CONECT      O8     2 C28  C31 
CONECT      C31    4 O8  1H31 2H31 3H31 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C25  C29  C32 
CONECT      C32    4 C30 1H32 2H32 3H32 
CONECT      C33    4 C4   C35  H33  O10 
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 1H35 2H35 
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     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H15    1 C15 
CONECT      HO4    1 O4  
CONECT      H16    1 C16 
CONECT      HO5    1 O5  
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HO9    1 O9  
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H27    1 C27 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    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  1HN  2HN  
CONECT      CA     4 N    CH   CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HZ  2HZ  
CONECT      CH     4 CA   CM   OH   HH  
CONECT      OH     2 CH   HO  
CONECT      CM     4 CH   C   1HM  2HM  
CONECT      C      3 CM   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT      HH     1 CH  
CONECT      HO     1 OH  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
xxCONECT      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  1HC4 2HC4 
CONECT      C5     4 C4   N1  1HC5 2HC5 
CONECT      C6     4 N1  1H6  2H6  3H6  
CONECT      C7     4 N1  1H7  2H7  3H7  
CONECT      C8     4 N1  1H8  2H8  3H8  
CONECT      O6     2 C4  6HO  
CONECT      N1     4 C5   C6   C7   C8  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     6HO     1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    CHT             21
HETNAM     CHT CHOLINE ION
FORMUL      CHT    C5 H14 N1 O1 1+

RESIDUE   CHX     18
CONECT      C1     4 C6   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    CHX             18
HETNAM     CHX CYCLOHEXANE
FORMUL      CHX    C6 H12

RESIDUE   CHY     86
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  1H7  2H7  
CONECT      C8     4 C7   C9   N1   H8  
CONECT      C9     3 C8   O6   H9  
CONECT      C10    3 C11  N1   O1  
CONECT      C11    4 C10  C12  N2   H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    3 C17  N2   O2  
CONECT      C17    4 C16  C18  N6   H17 
CONECT      C18    4 C17  C19  N3   H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  N5  1H20 2H20 
CONECT      C21    3 N3   N4   N5  
CONECT      C22    3 N6   N7   O3  
CONECT      C23    4 C24  C25  N7   H23 
CONECT      C24    3 C23  O4   O5  
CONECT      C25    4 C23  C26 1H25 2H25 
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      N1     3 C8   C10  HN1 
CONECT      N2     3 C11  C16  HN2 
CONECT      N3     3 C18  C21  HN3 
CONECT      N4     3 C21 1HN4 2HN4 
CONECT      N5     3 C20  C21  HN5 
CONECT      N6     3 C17  C22  HN6 
CONECT      N7     3 C22  C23  HN7 
CONECT      O1     1 C10 
CONECT      O2     1 C16 
CONECT      O3     1 C22 
CONECT      O4     2 C24  HO4 
CONECT      O5     1 C24 
CONECT      O6     1 C9  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
xxCONECT      HO4    1 O4  
END
HET    CHY             86
HETNAM     CHY CHYMOSTATIN
FORMUL      CHY    C31 H42 N7 O6 1+

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      H33    1 C8  
CONECT      H32    1 C7  
CONECT      H27    1 C4  
CONECT      H48    1 C19 
CONECT      H38    1 C11 
CONECT      H24    1 C1  
CONECT      H25    1 C1  
CONECT      H26    1 C1  
CONECT      H28    1 C5  
CONECT      H29    1 C5  
CONECT      H30    1 C6  
CONECT      H31    1 C6  
CONECT      H34    1 C9  
CONECT      H35    1 C9  
CONECT      H36    1 C10 
CONECT      H37    1 C10 
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      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   CIA     48
CONECT      C3     3 H3   C2   C4  
CONECT      C2     3 C3   H2   C1  
CONECT      C1     3 C2   H1   C6  
CONECT      C6     3 C1   C7   C5  
CONECT      C7     3 C6   C8   C10 
CONECT      C8     3 C7   N9   C13 
CONECT      N9     3 C8   HN9  C5  
CONECT      C5     3 C6   N9   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C13    4 C8   H13  N12  C22 
CONECT      N12    3 C13  C17  C11 
CONECT      C17    3 N12  O20  C16 
CONECT      O20    1 C17 
CONECT      C16    4 C17 1H16 2H16  N15 
CONECT      N15    3 C16  C31  C18 
CONECT      C31    3 N15  O32  C11 
CONECT      O32    1 C31 
CONECT      C11    4 N12  C31  H11  C10 
CONECT      C10    4 C7   C11 1H10 2H10 
CONECT      C18    4 N15 1H18 2H18 3H18 
CONECT      C22    3 C13  C27  C23 
CONECT      C27    3 C22  H27  C26 
CONECT      C26    3 C27  H26  C25 
CONECT      C25    3 C26  O30  C24 
CONECT      O30    2 C25  C29 
CONECT      C29    4 O30 1H29 2H29  O28 
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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    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-
HETNAM   2 CIA HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-
HETNAM   3 CIA 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 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1  CD2  HG1 
CONECT      CD1    4 CG1 1HD1 2HD1 3HD1 
CONECT      CD2    4 CG1 1HD2 2HD2 3HD2 
CONECT      C10    3 N1   C25  O28 
CONECT      C25    4 C10 1H25 2H25 3H25 
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 1HB2 2HB2 
CONECT      CG2    4 CB2  CD3  CD4  HG2 
CONECT      CD3    4 CG2 1HD3 2HD3 3HD3 
CONECT      CD4    4 CG2 1HD4 2HD4 3HD4 
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 1HB3 2HB3 
CONECT      CG3    4 CB3  C19 1HG3 2HG3 
CONECT      CE3    4 C19 1HE3 2HE3 3HE3 
CONECT      C19    4 CG3  CE3 1H19 2H19 
CONECT     1HE3    1 CE3 
CONECT     2HE3    1 CE3 
CONECT     3HE3    1 CE3 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT      HA3    1 CA3 
CONECT      HN3    1 N3  
CONECT      H3     1 C3  
CONECT      HA2    1 CA2 
CONECT      HN2    1 N2  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HG2    1 CG2 
CONECT     1HD4    1 CD4 
CONECT     2HD4    1 CD4 
CONECT     3HD4    1 CD4 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     3HD3    1 CD3 
CONECT      HA1    1 CA1 
CONECT      HN1    1 N1  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HG1    1 CG1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    CIB             64
HETSYN     CIB CALPAIN IHIBITOR I
HETNAM     CIB 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-
HETNAM   2 CIB PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE
FORMUL      CIB    C20 H37 N3 O4

RESIDUE   CIC    103
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2  PC1  
CONECT     PC1     4PS1   C1  1H1  2H1  
CONECT      C1     4PC1   C2   H11  H12 
CONECT      C2     4 C1   C3   C4   O2  
CONECT      O2     2 C2   HO2 
CONECT      C3     3 C2   O32  O31 
CONECT      O31    1 C3  
CONECT      O32    2 C3  2HO3 
CONECT      C4     4 C2   C5   H41  H42 
CONECT      C5     3 C4   O51  O52 
CONECT      O51    1 C5  
CONECT      O52    2 C5  2HO5 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H1     1PC1  
CONECT     2H1     1PC1  
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT      HO2    1 O2  
CONECT     2HO3    1 O32 
CONECT      H41    1 C4  
CONECT      H42    1 C4  
CONECT     2HO5    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  C22  C21 
CONECT      C18    4 C20  O16 1H18 2H18 
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  C25 CL26 
CONECT     CL26    1 C23 
CONECT      C25    3 C23  C24 CL27 
CONECT     CL27    1 C25 
CONECT      C24    3 C25  C22  H24 
CONECT      C22    3 C20  C24  H22 
CONECT      N5     3 C2   C11  C9  
CONECT      C9     3 N5   S14  N4  
CONECT      N4     2 C9   C1  
CONECT      C1     3 N4   C3   C2  
CONECT      C2     3 C10  N5   C1  
CONECT      C3     3 C1   C7   C8  
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      H12    1 C12 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H13    1 C13 
CONECT      H10    1 C10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H21    1 C21 
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-
HETNAM   2 CID CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME
FORMUL      CID    C19 H12 N3 O1 CL3 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 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      S11    4 C2  O11A O11B  N12 
CONECT     O11A    1 S11 
CONECT     O11B    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'  C5' CL4' 
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' 1H8' 2H8' 3H8' 
CONECT      H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT      H14    1 N14 
CONECT      H12    1 N12 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    CIE             42
HETSYN     CIE CHLORIMURON ETHYL
HETNAM     CIE 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]
HETNAM   2 CIE CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER
FORMUL      CIE    C15 H15 CL1 N4 O6 S1

RESIDUE   CIG     12
CONECT      N01    3 C02 1H01 2H01 
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 CL07  N08 
CONECT     CL07    1 C06 
CONECT      N08    2 C02  C06 
CONECT     1H01    1 N01 
CONECT     2H01    1 N01 
CONECT      H03    1 C03 
CONECT      H05    1 C05 
END
HET    CIG             12
HETNAM     CIG 2-AMINO-6-CHLOROPYRAZINE
FORMUL      CIG    C4 H4 N3 CL1

RESIDUE   CIL     50
CONECT      C1     4 C2   C3  1H1  2H1  
CONECT      C2     4 C1   C3   C6   H2  
CONECT      C3     4 C1   C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3  1H5  2H5  3H5  
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 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  S   1H17 2H17 
CONECT      C18    4 S    C19 1H18 2H18 
CONECT      C19    4 C18  N21  C20  H19 
CONECT      C20    3 C19  O22  O23 
CONECT      O22    2 C20  H22 
CONECT      O23    1 C20 
CONECT      N21    3 C19 1H21 2H12 
CONECT      S      2 C17  C18 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H7     1 N7  
xxCONECT      H12    1 O12 
CONECT      H9     1 C9  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H21    1 N21 
CONECT     2H12    1 N21 
xxCONECT      H22    1 O22 
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' 
xxCONECT      HO2    1 O2' 
xxCONECT      HO4    1 O4' 
END
HET    CIN             22
HETNAM     CIN 4-CARBOXYCINNAMIC ACID
FORMUL      CIN    C10 H8 O4

RESIDUE   CIO     50
CONECT      O25    2 H25  C23 
CONECT      C23    3 O25  O24  C4  
CONECT      O24    1 C23 
CONECT      C4     4 C23  H4   C3   C5  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C1  1H6  2H6  
CONECT      C3     4 C4  1H3  2H3   C2  
CONECT      C2     4 C3  1H2  2H2   C1  
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   H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   O11  C13 
CONECT      O11    2 C10  C12 
CONECT      C12    4 O11 1H12 2H12 3H12 
CONECT      C13    3 C10  O14  C20 
CONECT      C20    3 C7   C13  H20 
CONECT      O14    2 C13  C15 
CONECT      C15    4 O14  H15  C19  C16 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C15  C18 1H19 2H19 
CONECT      H25    1 O25 
CONECT      H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H20    1 C20 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
END
HET    CIO             50
HETSYN     CIO CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]
HETSYN   2 CIO CYCLOHEXANECARBOXYLIC 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   1H7  2H7  
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   2HOP 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
xxCONECT     2HOP    1 O2P 
END
HET    CIP             28
HETNAM     CIP INOSITOL-2-METHYLENE-1,2-CYCLIC-MONOPHOSPHATE
FORMUL      CIP    C7 H13 O7 P1

RESIDUE   CIR     25
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   N2   H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C5   C7   HN6 
CONECT      C7     3 N6   O7   N8  
CONECT      O7     1 C7  
CONECT      N8     3 C7  1HN8 2HN8 
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN6    1 N6  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
END
HET    CIR             25
HETNAM     CIR CITRULLINE
FORMUL      CIR    C6 H13 N3 O3

RESIDUE   CIS    152
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C4  1H5  2H5  
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   1H   2H   
CONECT      O      2 C    C43 
CONECT      C43    4 O    O6   C44  H43 
CONECT      C44    4 C43  C45  O3   H44 
CONECT      O3     2 C44  HO3 
CONECT      O6     2 C43  C47 
CONECT      C47    4 O6   C48  C46  H47 
CONECT      C48    4 C47  O7  1H48 2H48 
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 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40 1H41 2H41 3H41 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      H43    1 C43 
CONECT      H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT      HO7    1 O7  
CONECT      H46    1 C46 
CONECT      HO5    1 O5  
CONECT      H45    1 C45 
CONECT      H10    1 O10 
CONECT      H44    1 C44 
CONECT      HO3    1 O3  
CONECT      HN     1 N   
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    CIS            152
HETSYN     CIS (2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-
HETSYN   2 CIS GALACTOPYRANOSYL]-2-AMINO-OCTADECENE-3-OL; CIS-
HETSYN   3 CIS TETRACOSENOYL SULFATIDE
HETNAM     CIS (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-
HETNAM   2 CIS GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-
HETNAM   3 CIS 15-ENAMIDE
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  1H2  2H2  
CONECT      C3     4 C2   C6   O7   C4  
CONECT      O7     2 C3   HO7 
CONECT      C4     4 C3   C5  1H4  2H4  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
CONECT      HO7    1 O7  
END
HET    CIT             21
HETNAM     CIT CITRIC ACID
FORMUL      CIT    C6 H8 O7

RESIDUE   CIU     34
CONECT      C1     4 C2   C6  1HC1 2HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4   N1  1HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C1   C5  1HC6 2HC6 
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      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC3    1 C3  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
END
HET    CIU             34
HETNAM     CIU N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA
FORMUL      CIU    C13 H17 N2 O1 I1

RESIDUE   CK1     19
CONECT     CL7A    1 C3A 
CONECT      C3A    3CL7A  S2A  C4A 
CONECT      C4A    3 C3A  C5A  H4A 
CONECT      S2A    2 C3A  C1A 
CONECT      C1A    3 S2A  C5A CL6A 
CONECT     CL6A    1 C1A 
CONECT      C5A    3 C4A  C1A  C4  
CONECT      C4     3 C5A  C5   N3  
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  1HN7 2HN7 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4A    1 C4A 
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 N3 CL2 S1

RESIDUE   CK2     24
CONECT      C7A    4 C3A 1H7A 2H7A 3H7A 
CONECT      C3A    3 C7A  N2A  S4A 
CONECT      S4A    2 C3A  C5A 
CONECT      N2A    2 C3A  C1A 
CONECT      C1A    3 N2A  C5A  C6A 
CONECT      C6A    4 C1A 1H6A 2H6A 3H6A 
CONECT      C5A    3 S4A  C1A  C4  
CONECT      C4     3 C5A  C5   N3  
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  1HN7 2HN7 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
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 1H7A 2H7A 3H7A 
CONECT      C3A    3 C7A  N2A  S4A 
CONECT      S4A    2 C3A  C5A 
CONECT      N2A    2 C3A  C1A 
CONECT      C1A    3 N2A  C5A  C6A 
CONECT      C6A    4 C1A 1H6A 2H6A 3H6A 
CONECT      C5A    3 S4A  C1A  C4  
CONECT      C4     3 C5A  N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   N1  
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      H10    1 O10 
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
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  C4B  F1B  F9B 
CONECT      F1B    1 C7B 
CONECT      F9B    1 C7B 
CONECT      C4B    3 C7B  C3B  C5B 
CONECT      C5B    3 C4B  H5B  C6B 
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  HN7  C2  
CONECT      C2     3 N7   N3   N1  
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   C1A  S4A 
CONECT      S4A    2 C5A  C3A 
CONECT      C1A    3 C5A  N2A  C6A 
CONECT      C6A    4 C1A 1H6A 2H6A 3H6A 
CONECT      N2A    2 C1A  C3A 
CONECT      C3A    3 S4A  N2A  C7A 
CONECT      C7A    4 C3A 1H7A 2H7A 3H7A 
CONECT      HN7    1 N7  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
END
HET    CK4             37
HETSYN     CK4 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-
HETSYN   2 CK4 TRIFLUOROMETHYL-PHENYL)-AMINE
HETNAM     CK4 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-
HETNAM   2 CK4 (TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
FORMUL      CK4    C16 H13 N4 F3 S1

RESIDUE   CK5     35
CONECT      O7B    2 H7B  C3B 
CONECT      C3B    3 O7B  C4B  C2B 
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  HN7  C2  
CONECT      C2     3 N7   N1   N3  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   H6   C5  
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      C6A    4 C1A 1H6A 2H6A 3H6A 
CONECT      S4A    2 C5A  C3A 
CONECT      C3A    3 S4A  N2A  C7A 
CONECT      N2A    2 C1A  C3A 
CONECT      C7A    4 C3A 1H7A 2H7A 3H7A 
CONECT      H7B    1 O7B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      HN7    1 N7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
CONECT      H2B    1 C2B 
END
HET    CK5             35
HETNAM     CK5 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-
HETNAM   2 CK5 PHENOL
FORMUL      CK5    C15 H14 N4 O1 S1

RESIDUE   CK6     37
CONECT      C6A    4 C1A 1H6A 2H6A 3H6A 
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 1H8A 2H8A 3H8A 
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   C6B  C2B 
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     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
CONECT     3H8A    1 C8A 
CONECT      H7A    1 N7A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN7    1 N7  
CONECT      H6B    1 C6B 
CONECT      H5B    1 C5B 
CONECT      H7B    1 O7B 
CONECT      H3B    1 C3B 
CONECT      H2B    1 C2B 
END
HET    CK6             37
HETNAM     CK6 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-
HETNAM   2 CK6 2-YLAMINO]-PHENOL
FORMUL      CK6    C15 H15 N5 O1 S1

RESIDUE   CK7     35
CONECT      N7A    31H7A 2H7A  C3A 
CONECT      C3A    3 N7A  N2A  S4A 
CONECT      N2A    2 C3A  C1A 
CONECT      C1A    3 N2A  C5A  C6A 
CONECT      C6A    4 C1A 1H6A 2H6A 3H6A 
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   HN7  C1B 
CONECT      C1B    3 N7   C6B  C2B 
CONECT      C6B    3 C1B  H6B  C5B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  N7B 
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     1H7A    1 N7A 
CONECT     2H7A    1 N7A 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN7    1 N7  
CONECT      H6B    1 C6B 
CONECT      H5B    1 C5B 
CONECT      H4B    1 C4B 
CONECT      H2B    1 C2B 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
END
HET    CK7             35
HETNAM     CK7 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-
HETNAM   2 CK7 NITRO-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   N7   N3  
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      N2A    2 C1A  C3A 
CONECT      C3A    3 N2A  C7A  S4A 
CONECT      S4A    2 C5A  C3A 
CONECT      C6A    4 C1A 1H6A 2H6A 3H6A 
CONECT      C7A    4 C3A 1H7A 2H7A 3H7A 
CONECT      N7     3 C2   C1B  HN7 
CONECT      C1B    3 N7   C6B  C2B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  N7B  C5B 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  H6B 
CONECT      N7B    3 C4B  C8B  C9B 
CONECT      C8B    4 N7B 1H8B 2H8B 3H8B 
CONECT      C9B    4 N7B 1H9B 2H9B 3H9B 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     3H8B    1 C8B 
CONECT     1H9B    1 C9B 
CONECT     2H9B    1 C9B 
CONECT     3H9B    1 C9B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      HN7    1 N7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
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 1H18 2H18 
CONECT      N17    3 C18  C4   H17 
CONECT      C4     3 N17  N1   C5  
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 1H12 2H12 3H12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N3     2 C6   C2  
CONECT      C2     3 N3   N13  N1  
CONECT      N1     2 C4   C2  
CONECT      N13    3 C2   C14  H13 
CONECT      C14    4 N13  C25  C15  H14 
CONECT      C25    4 C14  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  H16 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 O16 
CONECT      H13    1 N13 
CONECT      H17    1 N17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H27    1 O27 
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    CK9             53
HETSYN     CK9 OLOMOUCINE II
HETNAM     CK9 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-
HETNAM   2 CK9 ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL
FORMUL      CK9    C19 H26 N6 O2

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 C6   C10 CL5  
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' 1H1' 2H1' 
CONECT      C2'    4 C1'  N2' 1H2' 2H2' 
CONECT      N2'    3 C2' 1HN2 2HN2 
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     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1HN2    1 N2' 
CONECT     2HN2    1 N2' 
END
HET    CKI             30
HETNAM     CKI N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE
FORMUL      CKI    C11 H12 N3 O2 CL1 S1

RESIDUE   CKP     28
CONECT      O3P    1 P   
CONECT      P      4 O3P  O1   O1P  O2P 
CONECT      O1P    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      O1     2 P    C1  
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   O5   H2   C3  
CONECT      O2     2 C5   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 O2   C4   C6   O5  
CONECT      O5     2 C2   C5  
CONECT      C6     3 C5   O6B  O6A 
CONECT      O6B    2 C6   H6B 
CONECT      O6A    1 C6  
xxCONECT      H6B    1 O6B 
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    CKP             28
HETSYN     CKP 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM
HETNAM     CKP (2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)
HETNAM   2 CKP METHYL]TETRAHYDROFURAN-2-CARBOXYLIC ACID
FORMUL      CKP    C6 H11 O10 P1

RESIDUE   CL       1
CONECT     CL      0
END
HET    CL               1
HETNAM     CL  CHLORIDE ION
FORMUL      CL     CL1 1-

RESIDUE   CL1    137
CONECT     MG      4 N A  N B  N C  N D 
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      N A    3MG    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    4 C1A  C3A  CAA  H2A 
CONECT      C3A    4 C2A  C4A  CMA  H3A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  C1  
CONECT      N B    3MG    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3MG    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3MG    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
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 1HED 2HED 3HED 
CONECT      C1     4 O2A  C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HBD    1 CBD 
CONECT     1HED    1 CED 
CONECT     2HED    1 CED 
CONECT     3HED    1 CED 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    CL1            137
HETNAM     CL1 ALPHA CHLOROPHYLL A
FORMUL      CL1    C55 H72 N4 O5 MG1

RESIDUE   CL2    137
CONECT     MG      4 N A  N B  N C  N D 
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      N A    3MG    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    4 C1A  C3A  CAA  H2A 
CONECT      C3A    4 C2A  C4A  CMA  H3A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  C1  
CONECT      N B    3MG    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3MG    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3MG    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
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 1HED 2HED 3HED 
CONECT      C1     4 O2A  C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HBD    1 CBD 
CONECT     1HED    1 CED 
CONECT     2HED    1 CED 
CONECT     3HED    1 CED 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    CL2            137
HETNAM     CL2 BETA CHLOROPHYLL A
FORMUL      CL2    C55 H72 N4 O5 MG1

RESIDUE   CL3     43
CONECT      O32    1 C27 
CONECT      N1     2 C6   N2  
CONECT      N2     3 N1   C3   C7  
CONECT      C3     3 N2   N9   C4  
CONECT      C4     3 C3   H4   C5  
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   C21  C17 
CONECT      C11    3 C7   C12  C16 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  C14  N22 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C11  C15  H16 
CONECT      C17    3 C10  H17  C18 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C10  C20  H21 
CONECT      N22    3 C13  C27  C23 
CONECT      C23    4 N22 1H23 2H23 3H23 
CONECT      C27    3 O32  N22  C28 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
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  1HC2 2HC2 
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 1H17 2H17 
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     1H17    1 N17 
CONECT     2H17    1 N17 
CONECT      H13    1 C13 
CONECT      H19    1 C19 
CONECT      H11    1 C11 
CONECT      H10    1 O10 
CONECT      HC9    1 C9  
CONECT      HC7    1 C7  
CONECT      HO8    1 O8  
CONECT      HC5    1 C5  
CONECT      HC4    1 C4  
CONECT      HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HN3    1 N3  
CONECT      H29    1 O29 
CONECT      H28    1 O28 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
END
HET    CL4             53
HETNAM     CL4 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-
HETNAM   2 CL4 FURAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE
FORMUL      CL4    C19 H19 N7 O8

RESIDUE   CLA    137
CONECT     MG      4 N A  N B  N C  N D 
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      N A    3MG    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    4 C1A  C3A  CAA  H2A 
CONECT      C3A    4 C2A  C4A  CMA  H3A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  C1  
CONECT      N B    3MG    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3MG    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3MG    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
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 1HED 2HED 3HED 
CONECT      C1     4 O2A  C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HBD    1 CBD 
CONECT     1HED    1 CED 
CONECT     2HED    1 CED 
CONECT     3HED    1 CED 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    CLA            137
HETNAM     CLA CHLOROPHYLL A
FORMUL      CLA    C55 H72 N4 O5 MG1

RESIDUE   CLB     42
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OB3 1HB  2HB  
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  1H7  2H7  
CONECT      C1     3 C7   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  CL4  
CONECT     CL4     1 C4  
CONECT      OB1    2 B   1HOB 
CONECT      OB2    2 B   2HOB 
CONECT      B      4 OB3  C8   OB1  OB2 
CONECT      C10    3 N9   O10  C11 
CONECT      O10    1 C10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT      HN9    1 N9  
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HOB    1 OB1 
CONECT     2HOB    1 OB2 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    CLB             42
HETNAM     CLB D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE
FORMUL      CLB    C13 H19 N2 O6 B1 CL1 1-

RESIDUE   CLC     32
CONECT      O1     1 C11 
CONECT      O2     2 HA   C21 
CONECT      N2     3 C22  H2   C11 
CONECT      O4     2 H4   C50 
CONECT      C11    3 O1   N2   C12 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C21    4 O2  1H21 2H21  C22 
CONECT      C50    4 O4   C1   H50  C22 
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   N4   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      N4     3 C4   O6   O5  
CONECT      O5     1 N4  
CONECT      O6     1 N4  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H2     1 N2  
CONECT      H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H50    1 C50 
CONECT      HA     1 O2  
CONECT      H4     1 O4  
CONECT      HB     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
END
HET    CLC             32
HETNAM     CLC N-ACETYL-P-NITROPHENYLSERINOL
FORMUL      CLC    C11 H14 N2 O5

RESIDUE   CLD     42
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OB3 1HB  2HB  
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  1H7  2H7  
CONECT      C1     3 C7   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  CL4  
CONECT     CL4     1 C4  
CONECT      OB1    2 B   1HOB 
CONECT      OB2    2 B   2HOB 
CONECT      B      4 OB3  C8   OB1  OB2 
CONECT      C10    3 N9   O10  C11 
CONECT      O10    1 C10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT      HN9    1 N9  
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HOB    1 OB1 
CONECT     2HOB    1 OB2 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    CLD             42
HETNAM     CLD D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE
FORMUL      CLD    C13 H19 N2 O6 B1 CL1 1-

RESIDUE   CLE     23
CONECT      N      3 CA   HN   H   
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  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      N2     3 C   1HN2 2HN2 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN     1 N   
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HG     1 CG  
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
END
HET    CLE             23
HETNAM     CLE LEUCINE AMIDE
FORMUL      CLE    C6 H14 N2 O1

RESIDUE   CLF     15
CONECT     FE1     6 S3A  S1   S2A FE2  FE3  FE4  
CONECT     FE2     7FE1   S1   S2A  S4A FE3  FE4  FE8  
CONECT     FE3     6FE1  FE2   S2A  S4A  S3A FE4  
CONECT     FE4     7FE1  FE2  FE3   S1   S4A  S3A FE5  
CONECT      S1     6FE1  FE2  FE4  FE5  FE6  FE8  
CONECT      S2A    3FE1  FE2  FE3  
CONECT      S4A    3FE2  FE3  FE4  
CONECT      S3A    3FE1  FE3  FE4  
CONECT     FE5     7FE4   S1   S2B  S4B FE6  FE7  FE8  
CONECT     FE6     6 S1  FE5   S2B  S3B FE7  FE8  
CONECT     FE7     6FE5  FE6   S2B  S3B  S4B FE8  
CONECT     FE8     7FE2   S1  FE5  FE6  FE7   S3B  S4B 
CONECT      S2B    3FE5  FE6  FE7  
CONECT      S3B    3FE6  FE7  FE8  
CONECT      S4B    3FE5  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    HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE   CH   HNZ 
CONECT      CH     3 NZ   OI   CI  
CONECT      OI     1 CH  
CONECT      CI     4 CH   NJ  1HI  2HI  
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  1HL  2HL  
CONECT      OM     2 CL   NM  
CONECT      NM     3 OM  1HNM 2HNM 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HNZ    1 NZ  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT      HNJ    1 NJ  
CONECT     1HL     1 CL  
CONECT     2HL     1 CL  
xxCONECT      HXT    1 OXT 
CONECT      HN     1 N   
CONECT     1HNM    1 NM  
CONECT     2HNM    1 NM  
END
HET    CLG             39
HETNAM     CLG 2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]-
HETNAM   2 CLG HEXANOIC ACID
FORMUL      CLG    C10 H20 N4 O5

RESIDUE   CLH     35
CONECT      N      3 CA   H    HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE   CH   HNZ 
CONECT      CH     3 NZ   OI   CI  
CONECT      OI     1 CH  
CONECT      CI     4 CH   NJ  1HI  2HI  
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   HL   OM  
CONECT      OM     1 CL  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HNZ    1 NZ  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT      HNJ    1 NJ  
CONECT      HL     1 CL  
xxCONECT      HXT    1 OXT 
CONECT      HN     1 N   
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  1H12 2H12 
CONECT      C6     4 C12  C2  1H6  2H6  
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 
xxCONECT      H14    1 O14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
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-
HETNAM   2 CLI CARBOXYLIC ACID
FORMUL      CLI    C12 H9 N1 O4 CL2

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  1H4C 2H4C 
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   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   N9   C10 
CONECT      N9     3 C9  1H9N 2H9N 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C6   C10  H11 
CONECT      H1     1 C1  
CONECT      H2     1 N2  
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H5     1 C5  
CONECT      H4     1 O4  
CONECT      HA     1 O5  
CONECT      H7     1 C7  
CONECT      H11    1 C11 
CONECT      H8     1 C8  
CONECT     1H9N    1 N9  
CONECT     2H9N    1 N9  
CONECT      H10    1 C10 
END
HET    CLK             32
HETNAM     CLK ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL
FORMUL      CLK    C11 H14 N2 O3 CL2

RESIDUE   CLL    123
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O2   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C17  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C27  H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C28    3 C29  O1   O2  
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    3 C35  C37  H36 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    3 C39  C41  H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    4 C44 1H45 2H45 3H45 
CONECT      O1     1 C28 
CONECT      O2     2 C3   C28 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
END
HET    CLL            123
HETNAM     CLL CHOLESTERYL LINOLEATE
FORMUL      CLL    C45 H76 O2

RESIDUE   CLM     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   HN2 
CONECT      C3     4 N2   C4   C5   H3  
CONECT      C4     4 C3   O4  1H4  2H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C3   C6   O5   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   C10  N9  
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     1H4     1 C4  
CONECT     2H4     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 N2 O5 CL2

RESIDUE   CLN     76
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    4 C1C  C3C  CMC  S   
CONECT      C3C    4 C2C  C4C  CAC  H3C 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC  HBC  S   
CONECT      S      2 C2C  CBC 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      H3C    1 C3C 
CONECT      HAC    1 CAC 
CONECT      HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    CLN             76
HETNAM     CLN SULFUR SUBSTITUTED PROTOPORPHYRIN IX
FORMUL      CLN    C34 H32 N4 O4 FE1 S1

RESIDUE   CLO      1
CONECT     CL      0
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    4FE1  FE2  FE4   S1B 
CONECT      S2A    3FE1  FE2  FE3  
CONECT      S4A    3FE2  FE3  FE4  
CONECT      S3A    3FE1  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    3FE5  FE6  FE7  
CONECT      S3B    3FE6  FE7  FE8  
CONECT      S4B    3FE5  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  1H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4   N2  
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3CL    C6   C8  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 N1   C4   C8  
CONECT      N2     3 C3   C10 1HN2 
CONECT      C10    4 N2   C11  C18 1H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  N3  1H13 2H13 
CONECT      N3     3 C13  C14  C16 
CONECT      C14    4 N3   C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 N3   C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C10 1H18 2H18 3H18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1HN2    1 N2  
CONECT     1H2     1 C2  
CONECT     1H1     1 C1  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H8     1 C8  
END
HET    CLQ             48
HETSYN     CLQ CHLOROQUINE
HETNAM     CLQ N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-
HETNAM   2 CLQ DIAMINE
FORMUL      CLQ    C18 H26 N3 CL1

RESIDUE   CLR     74
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O1   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C17  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C27  H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      O1     2 C3   H1  
CONECT      H1     1 O1  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
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  1H2  2H2  
CONECT      C3     3 C2   C3'  C4  
CONECT      C3'    4 C3   O20 1H3' 2H3' 
CONECT      O20    2 C3'  C21 
CONECT      C21    3 O20  O22  C23 
CONECT      O22    1 C21 
CONECT      C23    4 C21 1H23 2H23 3H23 
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 1H13 2H13 
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      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H10    1 N10 
CONECT      H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H7     1 C7  
xxCONECT      HO4    1 O4A 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    CLS             42
HETSYN     CLS 3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-
HETSYN   2 CLS 5-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 1HA  2HA  
CONECT      CB1    4 CA   CG  1HB1 2HB1 
CONECT      CG     4 CB1  CD  1HG  2HG  
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     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ1    1 CZ1 
CONECT      HZ2    1 CZ2 
CONECT      HH     1 CH  
xxCONECT      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   CLV     24
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1 1HB1 2HB1 3HB1 
CONECT      C1     4 CA1  N2   N3   H1  
CONECT      N2     2 C1   CA2 
CONECT      N3     3 C1   CA3  C2  
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   HA2 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  OXT  O3  
CONECT      O3     2 C3   HO3 
CONECT      OXT    1 C3  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT      H1     1 C1  
CONECT      HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO3    1 O3  
END
HET    CLV             24
HETSYN     CLV CHROMOPHORE (ALA-PHE-GLY)
HETNAM     CLV {(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-
HETNAM   2 CLV IMIDAZOL-1-YL}ACETIC ACID
FORMUL      CLV    C7 H11 N3 O3

RESIDUE   CLW     15
CONECT      C1     3 C2   C6  1H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4   O1  
CONECT      C4     3 C3   C5   N1  
CONECT      C5     3 C4   C6  1H5  
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  1HN1 
CONECT      O2     1 C7  
CONECT     1H5     1 C5  
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1HN1    1 N1  
END
HET    CLW             15
HETSYN     CLW 5-CHLORO-2-BENZOXAZOLONE
HETNAM     CLW CHLORZOXAZONE
FORMUL      CLW    C7 H4 N1 O2 CL1

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 O1 CL3

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  1H6  2H6  3H6  
CONECT      C7     4 C4   C8   N1   H7  
CONECT      C8     4 C7   C9  CL1   H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
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 1H12 2H12 
CONECT      C13    4 C12  C14  C16  H13 
CONECT      C14    4 C13  N2  1H14 2H14 
CONECT      N2     3 C11  C14  C15 
CONECT      C15    4 N2  1H15 2H15 3H15 
CONECT      C16    4 C13  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HN1    1 N1  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT      HO7    1 O7  
END
HET    CLY             60
HETNAM     CLY CLINDAMYCIN
FORMUL      CLY    C18 H33 N2 O5 CL1 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  1H5  2H5  
CONECT      N6     3 C3  1H6  2H6  
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  1H13 2H13 
CONECT     CL      3 C8   O1   O2  
CONECT      O1     1CL   
CONECT      O2     1CL   
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT     1H5     1 N5  
CONECT     2H5     1 N5  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
END
HET    CLZ             24
HETNAM     CLZ 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE
FORMUL      CLZ    C8 H8 N5 O2 CL1

RESIDUE   CM       7
CONECT      C1     3 C2   O1   O2  
CONECT      C2     3 C1  1H2  2H2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO2    1 O2  
END
HET    CM               7
HETNAM     CM  CARBOXYMETHYL GROUP
FORMUL      CM     C2 H3 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* 1H5* 2H5* 
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  1H7C 2H7C 
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     1H5*    1 C5* 
CONECT     2H5*    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     1H7C    1 C7  
CONECT     2H7C    1 C7  
xxCONECT      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 O36  O46  O2   O44 
CONECT      O2     2FE    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   O14  N11 
CONECT      N11    2 C10  C12 
CONECT      C12    4 N11  C15  C13  H12 
CONECT      C13    4 C12  O14 1H13 2H13 
CONECT      O14    2 C10  C13 
CONECT      C15    3 C12  N17  O16 
CONECT      O16    1 C15 
CONECT      N17    3 C15  C18  H17 
CONECT      C18    4 N17  C39  C19  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 1H23 2H23 3H23 
CONECT      C25    4 C22  C27 1H25 2H25 
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 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  N35 1H34 2H34 
CONECT      N35    3 C34  O36  C37 
CONECT      O36    2FE    N35 
CONECT      C37    3 C30  N35  O38 
CONECT      O38    1 C37 
CONECT      C39    4 C18  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  N43 1H42 2H42 
CONECT      N43    3 C42  C45  O44 
CONECT      O44    2FE    N43 
CONECT      C45    4 N43  O46  C47  H45 
CONECT      O46    2FE    C45 
CONECT      C47    3 C45  C48  H47 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    4 C49  C51 1H50 2H50 
CONECT      C51    4 C50  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  C55 1H54 2H54 
CONECT      C55    3 C54  O56  O57 
CONECT      O56    2 C55  H56 
CONECT      O57    1 C55 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 O28 
CONECT      H29    1 N29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H45    1 C45 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
xxCONECT      H56    1 O56 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H18    1 C18 
CONECT      H17    1 N17 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
END
HET    CM1            105
HETNAM     CM1 CARBOXYMYCOBACTIN S
FORMUL      CM1    C36 H51 N5 O12 FE1

RESIDUE   CM2    102
CONECT     FE      4 O46  O2   O44  O36 
CONECT      O2     2FE    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 1H13 2H13 
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  C39  C19  H18 
CONECT      C19    3 C18  O20  O21 
CONECT      O20    1 C19 
CONECT      O21    2 C19  C22 
CONECT      C22    4 O21  C25 1H22 2H22 
CONECT      C25    4 C22  C27 1H25 2H25 
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 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  N35 1H34 2H34 
CONECT      N35    3 C34  O36  C37 
CONECT      O36    2FE    N35 
CONECT      C37    3 C30  N35  O38 
CONECT      O38    1 C37 
CONECT      C39    4 C18  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  N43 1H42 2H42 
CONECT      N43    3 C42  C45  O44 
CONECT      O44    2FE    N43 
CONECT      C45    4 N43  C47  O46  H45 
CONECT      O46    2FE    C45 
CONECT      C47    3 C45  C48  H47 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    4 C49  C51 1H50 2H50 
CONECT      C51    4 C50  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  C55 1H54 2H54 
CONECT      C55    3 C54  O56  O57 
CONECT      O56    1 C55 
CONECT      O57    2 C55  H57 
xxCONECT      H57    1 O57 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT      H48    1 C48 
CONECT      H47    1 C47 
CONECT      H45    1 C45 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H17    1 N17 
CONECT      H18    1 C18 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H29    1 N29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
END
HET    CM2            102
HETNAM     CM2 CARBOXYMYCOBACTIN T
FORMUL      CM2    C35 H49 N5 O12 FE1

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   C9   O8  
CONECT      O8     2 C7   HO8 
CONECT      C9     3 C7   C11  F10 
CONECT      F10    1 C9  
CONECT      C11    3 C4   C9   C12 
CONECT      C12    4 C1   C11  C13  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    3 C1   C20  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C19  O18 
CONECT      O18    2 C17  H18 
CONECT      C19    3 C17  C20  H19 
CONECT      C20    3 C14  C19  H20 
CONECT      C21    3 C2   C26  C22 
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 1H28 2H28 
CONECT      C29    4 C28  N30 1H29 2H29 
CONECT      N30    3 C29  C35  C31 
CONECT      C31    4 N30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 N30  C34 1H35 2H35 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H12    1 C12 
CONECT      HO8    1 O8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H1     1 C1  
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 O18 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
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 N1 O4 F1

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   C9   O8  
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 1H12 2H12 3H12 
CONECT      C13    3 C1   C19  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C18  O17 
CONECT      O17    2 C16  H17 
CONECT      C18    3 C16  C19  H18 
CONECT      C19    3 C13  C18  H19 
CONECT      C20    3 C2   C25  C21 
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 1H27 2H27 
CONECT      C28    4 C27  N29 1H28 2H28 
CONECT      N29    3 C28  C33  C30 
CONECT      C30    4 N29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 N29  C32 1H33 2H33 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT      HO8    1 O8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H1     1 C1  
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 O17 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
END
HET    CM4             64
HETNAM     CM4 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-
HETNAM   2 CM4 PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
FORMUL      CM4    C28 H31 N1 O4

RESIDUE   CM5     76
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C6  1H11 2H11 
CONECT      C6     4 C7   C11  C5   H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2   O12 1H1  2H1  
CONECT      O12    2 C1   C13 
CONECT      C13    4 O12  C18  O14  H13 
CONECT      C18    4 C13  C17  O22  H18 
CONECT      O22    2 C18  H22 
CONECT      C17    4 C18  C16  O21  H17 
CONECT      O21    2 C17  H21 
CONECT      O14    2 C13  C15 
CONECT      C15    4 O14  C16  C19  H15 
CONECT      C19    4 C15  O20 1H19 2H19 
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 1H30 2H30 
CONECT      O31    2 C30  H31 
CONECT      C27    4 C26  C28  O32  H27 
CONECT      O32    2 C27  H32 
CONECT      C28    4 C27  C29  O33  H28 
CONECT      O33    2 C28  H33 
CONECT      C29    4 C24  C28  O34  H29 
CONECT      O34    2 C29  H34 
CONECT      H31    1 O31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H26    1 C26 
CONECT      H24    1 C24 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H21    1 O21 
CONECT      H18    1 C18 
CONECT      H22    1 O22 
CONECT      H13    1 C13 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 O20 
CONECT      H29    1 C29 
CONECT      H34    1 O34 
CONECT      H28    1 C28 
CONECT      H33    1 O33 
CONECT      H27    1 C27 
CONECT      H32    1 O32 
END
HET    CM5             76
HETSYN     CM5 5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-
HETSYN   2 CM5 GLUCOPYRANOSIDE; CYMAL-5
HETNAM     CM5 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE
FORMUL      CM5    C23 H42 O11

RESIDUE   CMA     35
CONECT      CA     4 CB   C    N    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      O      1 C   
CONECT      C      3 CA   O    OXT 
CONECT      C1     4 C2   N   1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    2 CZ  1HH2 
CONECT      OXT    2 C    HXT 
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT      HE     1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO2    1 O2  
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  1H10 2H10 3H10 
CONECT      C11    3 C8   N12  O45 
CONECT      N12    3 C11  C13  H12 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C14    3 C13  C26  C30 
CONECT      C17    4 N7   C18 1H17 2H17 
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    2 C18  C24 
CONECT      C26    3 C14  C27  H26 
CONECT      C27    3 C26  C28 CL1  
CONECT      C28    3 C27  C29  H28 
CONECT      C29    4 C28  C30 CL2   H29 
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 1H53 2H53 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC6    1 C6  
CONECT      HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H12    1 N12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H53    1 N53 
CONECT     2H53    1 N53 
CONECT      H32    1 N32 
END
HET    CMB             54
HETNAM     CMB 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-
HETNAM   2 CMB CARBOXYLIC ACID 3,5-DICHLORO-BENZYLAMIDE
FORMUL      CMB    C25 H22 N4 O1 CL2

RESIDUE   CMC     90
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C1  
CONECT      C1     4PS1   C2   H11  H12 
CONECT      C2     3 C1   O21  O22 
CONECT      O21    1 C2  
CONECT      O22    2 C2  2HO2 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT     2HO2    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   C5   O4  
CONECT      O4     2 C4   C21 
CONECT      C5     3 C4   C6   C20 
CONECT      C6     3 C5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     3 C6   C8   C18 
CONECT      C8     3 C7   C9   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     3 C8   C10  C16 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  C1* 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C15  O12  C13 
CONECT      O12    2 C12 2HO1 
CONECT      C13    3 C12  C14  O13 
CONECT      O13    1 C13 
CONECT      C14    4 C13  O14 1H14 2H14 
CONECT      O14    2 C14 4HO1 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C9   C15  C17 
CONECT      C17    3 C16  C18  O17 
CONECT      O17    2 C17 7HO1 
CONECT      C18    3 C7   C17  C19 
CONECT      C19    3 C18  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    3 C1   C5   C19 
CONECT      C21    4 O4  1H21 2H21 3H21 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N3*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C5*    4 C4*  C6*  O5*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      N3*    3 C3*  C33  C53 
CONECT      C33    4 N3*  C23  C73  H33 
CONECT      C23    4 C33  O16 1H23 2H23 
CONECT      O16    2 C23  C63 
CONECT      C63    4 O16  C53 1H63 2H63 
CONECT      C53    4 N3*  C63 1H53 2H53 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     2HO1    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     4HO1    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     7HO1    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT      H33    1 C33 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   CE  
CONECT      CE     4 SD   CZ  1HE  2HE  
CONECT      CZ     4 CE   OH  1HZ  2HZ  
CONECT      OH     2 CZ   HO  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT      HO     1 OH  
xxCONECT      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  1H24 2H24 
CONECT      C26    4 C24  O4  1H26 2H26 
CONECT      O4     2 C26  C27 
CONECT      C27    4 O4   C25 1H27 2H27 
CONECT      C25    4 C27  N2  1H25 2H25 
CONECT      N2     3 C24  C25  C23 
CONECT      C23    3 N2   O3   C22 
CONECT      O3     1 C23 
CONECT      C22    4 C23  N1  1H22 2H22 
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 1H17 2H17 
CONECT      C20    4 C17  C21 1H20 2H20 
CONECT      C21    4 C20  C19 1H21 2H21 
CONECT      C19    4 C21  C18 1H19 2H19 
CONECT      C18    4 C16  C19 1H18 2H18 
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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H6     1 C6  
CONECT      H4     1 C4  
xxCONECT      H1     1 O1  
CONECT      H3     1 C3  
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
END
HET    CMF             63
HETNAM     CMF 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-
HETNAM   2 CMF 1H-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 2H9  1H9  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   N9   H8  
CONECT      N9     3 C4   C8   H9  
CONECT      N2     3 C2  2H2  1H2  
CONECT      C10    4 C9   C11  C15  H10 
CONECT      C11    4 C10  C12 2H11 1H11 
CONECT      C12    4 C11  C13 2H12 1H12 
CONECT      C13    4 C12  C14 2H13 1H13 
CONECT      C14    4 C13  C15 2H14 1H14 
CONECT      C15    4 C10  C14 2H15 1H15 
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT      H8     1 C8  
CONECT      H9     1 N9  
CONECT      H10    1 C10 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H2     1 N2  
CONECT     1H2     1 N2  
END
HET    CMG             35
HETNAM     CMG 6-O-CYCLOHEXYLMETHYL GUANINE
FORMUL      CMG    C12 H17 N5 O1

RESIDUE   CMH     15
CONECT      N      3 CA  1HN  2HN  
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  1HBC 2HBC 
CONECT      SG     2 CB  HG   
CONECT      CM     1HG   
CONECT     HG      2 SG   CM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HXT    1 OXT 
END
HET    CMH             15
HETNAM     CMH S-(METHYLMERCURY)-L-CYSTEINE
FORMUL      CMH    C4 H6 N1 O2 HG1 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  1H10 2H10 3H10 
CONECT      C11    3 C8   N12  O45 
CONECT      N12    3 C11  C13  H12 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C14    3 C13  C26  C30 
CONECT      C17    4 N7   C18 1H17 2H17 
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 1H32 2H32 
CONECT      C33    4 C27 1H33 2H33 3H33 
CONECT      C37    4 C29 1H37 2H37 3H37 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H12    1 N12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H53    1 N53 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    CMI             60
HETNAM     CMI 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-
HETNAM   2 CMI CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE
FORMUL      CMI    C27 H28 N4 O1

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 1H4C 2H4C 
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* 1H5* 2H5* 
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  1H3C 2H3C 
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  1H8C 2H8C 
CONECT      O8     2 C8   H8  
CONECT      O7     2 C7   HE  
CONECT      H6C    1 C6C 
CONECT      H1*    1 C1* 
CONECT      H5C    1 C5C 
CONECT     1H4C    1 N4C 
CONECT     2H4C    1 N4C 
CONECT      H2*    1 C2* 
CONECT      HA     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      HB     1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H6     1 C6  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H4     1 C4  
CONECT      HC     1 O4  
CONECT      H5     1 C5  
CONECT      HD     1 O5  
CONECT      H7     1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      HE     1 O7  
xxCONECT      H1X    1 O1X 
CONECT      H8     1 O8  
CONECT     HO1A    1 O1A 
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-
HETNAM   2 CMK ULO-PYRANOSONIC ACID
FORMUL      CMK    C17 H26 N3 O15 P1

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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
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 1H23 2H23 
CONECT      C24    4 C23  C25  N29  H24 
CONECT      C25    3 C24  O26  O28 
CONECT      O26    2 C25  C27 
CONECT      C27    4 O26 1H27 2H27 3H27 
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 1H31 2H31 
CONECT      C32    4 C31  C33  C37  H32 
CONECT      C33    4 C32  N34 1H33 2H33 
CONECT      C37    4 C32  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  N34 1H35 2H35 
CONECT      N34    3 C33  C35  C39 
CONECT      C39    3 N34  N41  N40 
CONECT      N41    2 C39  H41 
CONECT      N40    3 C39 1H40 2H40 
CONECT      H41    1 N41 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H29    1 N29 
CONECT      H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H9     1 N9  
CONECT      H8     1 C8  
CONECT      H12    1 O12 
END
HET    CMM             76
HETNAM     CMM 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{
HETNAM   2 CMM 4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC
HETNAM   3 CMM ACID 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  2H6  1H6  
CONECT      C7     3 C1   C5   H7  
CONECT      N1     3 C1  2H1  1H1  
CONECT      O2     2 C2  1H2O 
CONECT      O3     2 C3  1H3O 
CONECT      O4     2 C4  1H4O 
CONECT      O6     2 C6   H6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT      H7     1 C7  
CONECT     2H1     1 N1  
CONECT     1H1     1 N1  
CONECT     1H2O    1 O2  
CONECT     1H3O    1 O3  
CONECT     1H4O    1 O4  
CONECT      H6     1 O6  
END
HET    CMN             25
HETNAM     CMN (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-
HETNAM   2 CMN 1,2,3-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   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
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 P1

RESIDUE   CMQ     63
CONECT      O2     1 C1  
CONECT      C1     3 O2   O1   N1  
CONECT      O1     2 C1   C2  
CONECT      C2     4 O1   C3  1H2  2H2  
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   C10  C11  H9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C14  C13  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C10    3 C9   O3   N2  
CONECT      O3     1 C10 
CONECT      N2     3 C10  C15  HN2 
CONECT      C15    4 N2   C17  C16  H15 
CONECT      C16    4 C15  C24  O4   H16 
CONECT      O4     2 C16  HO4 
CONECT      C24    4 C16 1H24 2H24 3H24 
CONECT      C17    4 C15  C18 1H17 2H17 
CONECT      C18    3 C17  C20  C19 
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     1H2     1 C2  
CONECT     2H2     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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HN2    1 N2  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HO4    1 O4  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H17    1 C17 
CONECT     2H17    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-
HETNAM   2 CMQ HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE
FORMUL      CMQ    C24 H32 N2 O5

RESIDUE   CMR     36
CONECT      P      4 CMP  O1P  O5*  O3P 
CONECT      CMP    4 P   1HMP 2HMP 3HMP 
CONECT      O1P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   N4   N3  
CONECT      N4     3 C4  1H4  2H4  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      C3*    4 C4*  H3*  C2*  O3* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1HMP    1 CMP 
CONECT     2HMP    1 CMP 
CONECT     3HMP    1 CMP 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3T    1 O3* 
xxCONECT     3HOP    1 O3P 
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  1H2  2H2  3H2  
CONECT      C3     4 N3   C4  1H3  2H3  
CONECT      C4     3 C3   O1   O2  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      N3     3 C1   C2   C3  
CONECT      O1     1 C4  
CONECT      O2     2 C4   HO2 
CONECT      O3     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      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    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   HG  
CONECT      OXT    2 C    C1  
CONECT      C1     4 OXT 1H1  2H1  3H1  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 SG  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    CMT             17
HETNAM     CMT O-METHYLCYSTEINE
FORMUL      CMT    C4 H9 N1 O2 S1

RESIDUE   CMU     25
CONECT     CL1     1 C2  
CONECT      C2     3CL1   C3   C15 
CONECT      C3     3 C2   C4   N11 
CONECT      C4     4 C3   N5  1H4C 2H4C 
CONECT      N5     3 C4   C6   C9  
CONECT      C6     4 N5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     3 N5   C8   N10 
CONECT      N10    2 C9   H10 
CONECT      N11    2 C3   C12 
CONECT      C12    3 N11  O13  N14 
CONECT      O13    1 C12 
CONECT      N14    2 C12  C15 
CONECT      C15    3 C2   N14  O16 
CONECT      O16    1 C15 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H10    1 N10 
END
HET    CMU             25
HETSYN     CMU 5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-
HETSYN   2 CMU 2,4(1H,3H)-DIONE
HETNAM     CMU 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL
FORMUL      CMU    C9 H9 N4 O2 CL1

RESIDUE   CMX     89
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3   C1  1H2  2H2  
CONECT      C1     4PC2   C2  1H1  2H1  
CONECT      C2     3 C1   O21  O22 
CONECT      O21    1 C2  
CONECT      O22    2 C2   HO2 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      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 H1Y  C1Y 
CONECT      C1Y    3 O1Y  O1   N1Y 
CONECT      N1Y    3 C1Y  H1   C2Y 
CONECT      C2Y    4 N1Y 1H2Y 2H2Y  C3Y 
CONECT      C3Y    4 C2Y 1H3Y 2H3Y  C4Y 
CONECT      C4Y    4 C3Y 1H4Y 2H4Y  C5Y 
CONECT      C5Y    4 C4Y 1H5Y 2H5Y  C6Y 
CONECT      C6Y    4 C5Y 1H6Y 2H6Y  C7Y 
CONECT      C7Y    4 C6Y 1H7Y 2H7Y  N2Y 
CONECT      N2Y    3 C7Y 1H1  2H1  
CONECT      O1     1 C1Y 
CONECT      H1Y    1 O1Y 
CONECT      H1     1 N1Y 
CONECT     1H2Y    1 C2Y 
CONECT     2H2Y    1 C2Y 
CONECT     1H3Y    1 C3Y 
CONECT     2H3Y    1 C3Y 
CONECT     1H4Y    1 C4Y 
CONECT     2H4Y    1 C4Y 
CONECT     1H5Y    1 C5Y 
CONECT     2H5Y    1 C5Y 
CONECT     1H6Y    1 C6Y 
CONECT     2H6Y    1 C6Y 
CONECT     1H7Y    1 C7Y 
CONECT     2H7Y    1 C7Y 
CONECT     1H1     1 N2Y 
CONECT     2H1     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  1H1  2H1  3H1  
CONECT      C2     3 C1   C19  C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C7   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     3 C5   C19  O8  
CONECT      O8     2 C7   C9  
CONECT      C9     4 O8   C10 1H9  2H9  
CONECT      C10    4 C9   O11  C12  H10 
CONECT      O11    2 C10 HO11 
CONECT      C12    4 C10  N13 1H12 2H12 
CONECT      N13    3 C12  C14  C18 
CONECT      C14    4 N13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 N13  C17 1H18 2H18 
CONECT      C19    3 C2   C7   H19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     HO11    1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    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-
HETNAM   2 CMZ OL
FORMUL      CMZ    C15 H23 N1 O3

RESIDUE   CN       2
CONECT      C1     1 N1  
CONECT      N1     1 C1  
END
HET    CN               2
HETNAM     CN  CYANIDE GROUP
FORMUL      CN     C1 N1

RESIDUE   CN1     24
CONECT     FE1     5 O13  O12  O1A  O1B  O1U 
CONECT     FE2     4 O23  O2A  O2B  O2U 
CONECT     FE3     5 O3A  O3B  O3U  O23  O13 
CONECT      O3A    2FE3   H3A 
CONECT      O3B    2FE3   H3B 
CONECT      O3U    2FE3   O23 
CONECT      O23    3FE2  FE3   O3U 
CONECT      O13    2FE1  FE3  
CONECT      O12    2FE1   H12 
CONECT      O1A    2FE1   H1A 
CONECT      O1B    2FE1   H1B 
CONECT      O1U    2FE1   H1U 
CONECT      O2A    2FE2   H2A 
CONECT      O2B    2FE2   H2B 
CONECT      O2U    2FE2   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    H9 O12 FE3

RESIDUE   CN2     55
CONECT      O4     1 C12 
CONECT      C12    3 O4   C13  N1  
CONECT      C13    4 C12  S1  1H13 2H13 
CONECT      S1     2 C13  HS1 
CONECT      N1     3 C12  HN1  C11 
CONECT      C11    4 N1   H11  C14  C10 
CONECT      C14    3 C11  C15  C21 
CONECT      C15    3 C14  H15  C16 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     3 C9   C22  C7  
CONECT      C7     3 C8   H7   C5  
CONECT      C5     3 C7   O3   C3  
CONECT      C3     3 C5   O2   C1  
CONECT      C1     3 C3   C22  O1  
CONECT      O1     2 C1   C2  
CONECT      C2     4 O1  1H2  2H2  3H2  
CONECT      O2     2 C3   C4  
CONECT      C4     4 O2  1H4  2H4  3H4  
CONECT      O3     2 C5   C6  
CONECT      C6     4 O3  1H6  2H6  3H6  
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  1H18 2H18 3H18 
CONECT      HS1    1 S1  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HN1    1 N1  
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    CN2             55
HETNAM     CN2 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-
HETNAM   2 CN2 TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
FORMUL      CN2    C22 H25 N1 O6 S1

RESIDUE   CNA     73
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5*  C4* NC3* NH4* 
CONECT      C4*    4NC4* NC1* 1H4* 2H4* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4 C4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
END
HET    CNA             73
HETNAM     CNA CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      CNA    C22 H29 N7 O13 P2

RESIDUE   CNB     22
CONECT     FE1     4 O13  O12  O1A  O1B 
CONECT     FE2     5 O23  O12  O2A  O2B  O2U 
CONECT     FE3     5 O3A  O3B  O3U  O23  O13 
CONECT      O3A    2FE3   H3A 
CONECT      O3B    2FE3   H3B 
CONECT      O3U    2FE3   H3U 
CONECT      O23    2FE2  FE3  
CONECT      O13    2FE1  FE3  
CONECT      O12    2FE1  FE2  
CONECT      O1A    2FE1   H1A 
CONECT      O1B    2FE1   H1B 
CONECT      O2A    2FE2   H2A 
CONECT      O2B    2FE2   H2B 
CONECT      O2U    2FE2   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    H8 O11 FE3

RESIDUE   CNC    181
CONECT     CO      5 N21  N22  N23  N24  C1A 
CONECT      N21    3CO    C1   C4  
CONECT      N22    3CO    C6   C9  
CONECT      N23    3CO    C11  C14 
CONECT      N24    3CO    C16  C19 
CONECT      C1     4 N21  C2   C19  C20 
CONECT      C20    4 C1  1H20 2H20 3H20 
CONECT      C2     4 C1   C3   C25  C26 
CONECT      C25    4 C2  1H25 2H25 3H25 
CONECT      C26    4 C2   C27 1H26 2H26 
CONECT      C27    3 C26  O28  N29 
CONECT      O28    1 C27 
CONECT      N29    3 C27 1H29 2H29 
CONECT      C3     4 C2   C4   C30  H3  
CONECT      C30    4 C3   C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  O34  N33 
CONECT      O34    1 C32 
CONECT      N33    3 C32 1H33 2H33 
CONECT      C4     3 N21  C3   C5  
CONECT      C5     3 C4   C6   C35 
CONECT      C35    4 C5  1H35 2H35 3H35 
CONECT      C6     3 N22  C5   C7  
CONECT      C7     4 C6   C8   C36  C37 
CONECT      C36    4 C7  1H36 2H36 3H36 
CONECT      C37    4 C7   C38 1H37 2H37 
CONECT      C38    3 C37  O39  N40 
CONECT      O39    1 C38 
CONECT      N40    3 C38 1H40 2H40 
CONECT      C8     4 C7   C9   C41  H8  
CONECT      C41    4 C8   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    3 C42  O44  N45 
CONECT      O44    1 C43 
CONECT      N45    3 C43 1H45 2H45 
CONECT      C9     3 N22  C8   C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 N23  C10  C12 
CONECT      C12    4 C11  C13  C46  C47 
CONECT      C46    4 C12 1H46 2H46 3H46 
CONECT      C47    4 C12 1H47 2H47 3H47 
CONECT      C13    4 C12  C14  C48  H13 
CONECT      C48    4 C13  C49 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    3 C49  O51  N52 
CONECT      O51    1 C50 
CONECT      N52    3 C50 1H52 2H52 
CONECT      C14    3 N23  C13  C15 
CONECT      C15    3 C14  C16  C53 
CONECT      C53    4 C15 1H53 2H53 3H53 
CONECT      C16    3 N24  C15  C17 
CONECT      C17    4 C16  C18  C54  C55 
CONECT      C54    4 C17 1H54 2H54 3H54 
CONECT      C55    4 C17  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    3 C56  O58  N59 
CONECT      O58    1 C57 
CONECT      N59    3 C57  C1P  H59 
CONECT      C18    4 C17  C19  C60  H18 
CONECT      C60    4 C18  C61 1H60 2H60 
CONECT      C61    3 C60  O63  N62 
CONECT      O63    1 C61 
CONECT      N62    3 C61 1H62 2H62 
CONECT      C19    3 N24  C1   C18 
CONECT      C1P    4 N59  C2P 1H1P 2H1P 
CONECT      C2P    4 C1P  C3P  O3   H2P 
CONECT      C3P    4 C2P 1H3P 2H3P 3H3P 
CONECT      O3     2 C2P  P   
CONECT      O4     1 P   
CONECT      O5     2 P   5HOP 
CONECT      P      4 O3   O4   O5   O2  
CONECT      O2     2 P    C3R 
CONECT      C3R    4 O2   C2R  C4R  H3R 
CONECT      C2R    4 C3R  C1R  O7R  H2R 
CONECT      O7R    2 C2R 7HOR 
CONECT      C1R    4 C2R  O6R  N1B  H1R 
CONECT      O6R    2 C1R  C4R 
CONECT      C4R    4 C3R  O6R  C5R  H4R 
CONECT      C5R    4 C4R  O8R 1H5R 2H5R 
CONECT      O8R    2 C5R 8HOR 
CONECT      N1B    3 C1R  C2B  C8B 
CONECT      C8B    3 N1B  C7B  C9B 
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  C5M 
CONECT      C5M    4 C5B 1HM5 2HM5 3HM5 
CONECT      C6B    3 C5B  C7B  C6M 
CONECT      C6M    4 C6B 1HM6 2HM6 3HM6 
CONECT      C7B    3 C8B  C6B  H7B 
CONECT      N1A    1 C1A 
CONECT      C1A    2CO    N1A 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
CONECT      H3     1 C3  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT      H8     1 C8  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H45    1 N45 
CONECT     2H45    1 N45 
CONECT      H10    1 C10 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H13    1 C13 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H52    1 N52 
CONECT     2H52    1 N52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT      H59    1 N59 
CONECT      H18    1 C18 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H62    1 N62 
CONECT     2H62    1 N62 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT      H2P    1 C2P 
CONECT     1H3P    1 C3P 
CONECT     2H3P    1 C3P 
CONECT     3H3P    1 C3P 
xxCONECT     5HOP    1 O5  
CONECT      H3R    1 C3R 
CONECT      H2R    1 C2R 
CONECT     7HOR    1 O7R 
CONECT      H1R    1 C1R 
CONECT      H4R    1 C4R 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
CONECT     8HOR    1 O8R 
CONECT      H2B    1 C2B 
CONECT      H4B    1 C4B 
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
CONECT     1HM6    1 C6M 
CONECT     2HM6    1 C6M 
CONECT     3HM6    1 C6M 
CONECT      H7B    1 C7B 
END
HET    CNC            181
HETNAM     CNC CO-CYANOCOBALAMIN
FORMUL      CNC    C63 H88 N14 O14 CO1 P1

RESIDUE   CND     71
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NC1  NH1* 
CONECT     NC1     3NC1* NC2  NC6  
CONECT     NC2     3NC1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NN5  NH4  
CONECT     NN5     3NC4  NC6  NH5  
CONECT     NC6     3NC1  NN5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NN5  
CONECT     NH6     1NC6  
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 C23  H24  C25 
CONECT      C25    3 C24  C20  O8  
CONECT      C20    3 C25  C19  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  C26  C23 
CONECT      C23    3 C24  C22  H23 
CONECT      C26    3 C22  H26  C27 
CONECT      C27    3 C26  H27  C28 
CONECT      C28    3 C27  O6   O7  
CONECT      O7     2 C28  C29 
CONECT      O6     1 C28 
CONECT      C29    4 O7  1H29 2H29 3H29 
CONECT      O8     2 C25  C30 
CONECT      C30    4 O8  1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    3 C19  N2   O5  
CONECT      N2     3 C18  C14  HN2 
CONECT      O5     1 C18 
CONECT      C14    4 N2   C13  H14  C15 
CONECT      C13    3 C14  N1   O4  
CONECT      C15    4 C14  H15  C17  C16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      O4     1 C13 
CONECT      N1     3 C13  C10  HN1 
CONECT      C10    4 N1   C11  H10  C9  
CONECT      C9     3 C10  O1   C8  
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  O2   O3  
CONECT      O2     2 C12  HO2 
CONECT      O3     1 C12 
CONECT      C8     4 C9  1H8  2H8   S1  
CONECT      O1     1 C9  
CONECT      S1     2 C8   C7  
CONECT      C7     4 S1  1H7  2H7   C6  
CONECT      C6     3 C7   C5   C1  
CONECT      C5     3 C6   F1   C4  
CONECT      C4     3 C5   H4   C3  
CONECT      C3     3 C4   H3   C2  
CONECT      C2     3 C3   H2   C1  
CONECT      C1     3 C6   C2  CL1  
CONECT      F1     1 C5  
CONECT     CL1     1 C1  
xxCONECT      HO2    1 O2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 C10 
CONECT      HN1    1 N1  
CONECT      H14    1 C14 
CONECT      HN2    1 N2  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H21    1 C21 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     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-
HETNAM   2 CNE ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}
HETNAM   3 CNE ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID
FORMUL      CNE    C31 H36 N2 O8 CL1 F1 S1

RESIDUE   CNF     24
CONECT     FE1     5 O12  O1A  O1B  O1U  OU  
CONECT     FE2     5 O23  O12  O2A  O2B  OU  
CONECT     FE3     6 O3A  O3B  O3U  O23  O13  OU  
CONECT      OU     3FE1  FE2  FE3  
CONECT      O3A    2FE3   H3A 
CONECT      O3B    2FE3   H3B 
CONECT      O3U    2FE3   H3U 
CONECT      O23    2FE2  FE3  
CONECT      O13    2FE3   H13 
CONECT      O12    2FE1  FE2  
CONECT      O1A    2FE1   H1A 
CONECT      O1B    2FE1   H1B 
CONECT      O1U    2FE1   H1U 
CONECT      O2A    2FE2   H2A 
CONECT      O2B    2FE2   H2B 
CONECT      H3A    1 O3A 
CONECT      H3U    1 O3U 
CONECT      H3B    1 O3B 
CONECT      H13    1 O13 
CONECT      H2A    1 O2A 
CONECT      H2B    1 O2B 
CONECT      H1B    1 O1B 
CONECT      H1A    1 O1A 
CONECT      H1U    1 O1U 
END
HET    CNF             24
HETNAM     CNF OXO-IRON CLUSTER 3
FORMUL      CNF    H9 O12 FE3

RESIDUE   CNH     13
CONECT      C1     4 C2   C3   C4   O6  
CONECT      C2     4 C1  1HC2 2HC2 3HC2 
CONECT      C3     4 C1  1HC3 2HC3 3HC3 
CONECT      C4     2 C1   N5  
CONECT      O6     2 C1   HO6 
CONECT      N5     1 C4  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     3HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     3HC3    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   CNL     29
CONECT      C1     4 C7   O    C6   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C8   H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C1  1H7  2H7  3H7  
CONECT      C8     4 C4   O    C9   C10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      O      2 C1   C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
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 C2   O1   N1  
CONECT      O1     1 C1  
CONECT      N1     3 C1  1HN  2HN  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1HN     1 N1  
CONECT     2HN     1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    CNM              9
HETNAM     CNM ACETAMIDE
FORMUL      CNM    C2 H5 N1 O1

RESIDUE   CNN      5
CONECT      N1     3 C   1HN1 2HN1 
CONECT      C      2 N1   N2  
CONECT      N2     1 C   
CONECT     1HN1    1 N1  
CONECT     2HN1    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  1HC5 2HC5 3CH5 
CONECT      C6     4 C4  1HC6 2HC6 3HC6 
CONECT      O7     2 C4   C8  
CONECT      C8     3 O7   C9   C11 
CONECT      C9     3 C8   C10  HC9 
CONECT      C10    3 C9   C13 CH10 
CONECT      C11    3 C8   C12 CH11 
CONECT      C12    3 C11  C13 CH12 
CONECT      C13    3 C10  C12  C14 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  O16  N17 
CONECT      O16    1 C15 
CONECT      N17    3 C15  C18 NH17 
CONECT      C18    3 N17  C19  C20 
CONECT      C19    3 C18  C23 CH19 
CONECT      C20    3 C18  C21 CH20 
CONECT      C21    3 C20  C22 CH21 
CONECT      C22    3 C21  C23 CH22 
CONECT      C23    3 C19  C22  N24 
CONECT      N24    3 C23  C25 NH24 
CONECT      C25    3 N24  O26  C27 
CONECT      O26    1 C25 
CONECT      C27    4 C25  C28 1H27 2H27 
CONECT      C28    3 C27  C29  C31 
CONECT      C29    3 C28  C30 CH29 
CONECT      C30    3 C29  C33 CH30 
CONECT      C31    3 C28  C32 CH31 
CONECT      C32    3 C31  C33 CH32 
CONECT      C33    3 C30  C32  O34 
CONECT      O34    2 C33  C35 
CONECT      C35    4 O34  C36  C37  C38 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C37    4 C35 1H37 2H37 3H37 
CONECT      C38    3 C35  O39  O40 
CONECT      O39    1 C38 
CONECT      O40    2 C38 OH40 
CONECT     OH40    1 O40 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     CH32    1 C32 
CONECT     CH31    1 C31 
CONECT     CH30    1 C30 
CONECT     CH29    1 C29 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     NH24    1 N24 
CONECT     CH22    1 C22 
CONECT     CH21    1 C21 
CONECT     CH19    1 C19 
CONECT     CH20    1 C20 
CONECT     NH17    1 N17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     CH12    1 C12 
CONECT     CH11    1 C11 
CONECT     CH10    1 C10 
CONECT      HC9    1 C9  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     3CH5    1 C5  
CONECT      HO2    1 O2  
END
HET    CNO             72
HETNAM     CNO 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-
HETNAM   2 CNO ACETYLAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-
HETNAM   3 CNO METHYL-PROPIONIC ACID
FORMUL      CNO    C30 H32 N2 O8

RESIDUE   CNP     46
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  BHO1 
CONECT      C2     4 C1   C12  C3   O6  
CONECT      C12    4 C2   C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13 1H14 2H14 
CONECT      C3     4 C2   C4  1H3  2H3  
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 1H11 2H11 3H11 
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  1H9  2H9  
CONECT      O9     2 C9   HO9 
CONECT     BHO1    1 O1B 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
END
HET    CNP             46
HETNAM     CNP 2-PROPENYL-N-ACETYL-NEURAMIC ACID
FORMUL      CNP    C14 H23 N1 O8

RESIDUE   CNQ     30
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N7   C4  
CONECT      C4     3 C3   N10  C5  
CONECT      C5     3 C4   C11  C6  
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 1H12 2H12 
CONECT      O13    1 C11 
CONECT      C14    3 C9   C19  C15 
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     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
END
HET    CNQ             30
HETSYN     CNQ 2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE
HETNAM     CNQ 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE
FORMUL      CNQ    C15 H10 N3 O1 CL1

RESIDUE   CNS     74
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C23    4 C24  C22 1H23 2H23 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 C22  C20 1H21 2H21 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  O2  1H9  2H9  
CONECT      O2     2 C9   C8  
CONECT      C8     3 O2   C7   O1  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      O1     1 C8  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
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   1HMC 2HMC 3HMC 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HBC 2HBC 
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     1HMC    1 CM  
CONECT     2HMC    1 CM  
CONECT     3HMC    1 CM  
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HH     1 OH  
CONECT      HD1    1 CD1 
xxCONECT      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 N1 O3 CL1

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 1H61 2H61 
CONECT      N61    3 C61 1H1  2H1  
CONECT      C12    4 N12  C22  C62  H12 
CONECT      N12    3 C12 1H12 2H12 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C32    4 C22  N32  C42  H32 
CONECT      N32    3 C32 1H32 2H32 
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 1H53 2H53 
CONECT      C14    4 O33  C24  O54  H14 
CONECT      C24    4 C14  N24  C34  H24 
CONECT      N24    3 C24 1H24 2H24 
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 1H64 2H64 
CONECT      N64    3 C64 1H2  2H2  
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     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H1     1 N61 
CONECT     2H1     1 N61 
CONECT      H12    1 C12 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H32    1 C32 
CONECT     1H32    1 N32 
CONECT     2H32    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     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H14    1 C14 
CONECT      H24    1 C24 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT      H34    1 C34 
CONECT      H6     1 O34 
CONECT      H44    1 C44 
CONECT      H7     1 O44 
CONECT      H54    1 C54 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H2     1 N64 
CONECT     2H2     1 N64 
END
HET    CNY             85
HETSYN     CNY CYCLIC NEOMYCIN
HETNAM     CNY 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-
HETNAM   2 CNY TETRAHYDROXYHEXADECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B]
HETNAM   3 CNY [1,10,4]BENZODIOXAZACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-
HETNAM   4 CNY DIDEOXYHEXOPYRANOSIDE
FORMUL      CNY    C23 H44 N6 O12

RESIDUE   CO       1
CONECT     CO      0
END
HET    CO               1
HETNAM     CO  COBALT (II) ION
FORMUL      CO     CO1 2+

RESIDUE   CO1     73
CONECT      O24    2 H24  C22 
CONECT      C22    4 O24  H22  C18  C19 
CONECT      C18    4 C22 1H18 2H18  C14 
CONECT      C14    3 C18  C9   C7  
CONECT      C9     3 C14  H9   C4  
CONECT      C4     4 C9  1H4  2H4   C1  
CONECT      C1     4 C4   H1   C3   C2  
CONECT      C3     4 C1   H3   C8   C7  
CONECT      C8     4 C3  1H8  2H8   C11 
CONECT      C11    4 C8  1H11 2H11  C5  
CONECT      C5     4 C11  C12  C10  C2  
CONECT      C12    4 C5  1H12 2H12 3H12 
CONECT      C10    4 C5   H10  C13  C17 
CONECT      C13    4 C10 1H13 2H13  C6  
CONECT      C6     4 C13 1H6  2H6   C2  
CONECT      C2     4 C1   C5   C6   H2  
CONECT      C17    4 C10  H17  C21  C20 
CONECT      C21    4 C17 1H21 2H21 3H21 
CONECT      C20    4 C17 1H20 2H20  C23 
CONECT      C23    4 C20 1H23 2H23  C25 
CONECT      C25    4 C23  H25  O27  C26 
CONECT      O27    2 C25  C26 
CONECT      C26    4 C25  O27  C28  C29 
CONECT      C28    4 C26 1H28 2H28 3H28 
CONECT      C29    4 C26 1H29 2H29 3H29 
CONECT      C7     4 C14  C3   C16  C15 
CONECT      C16    4 C7  1H16 2H16 3H16 
CONECT      C15    4 C7  1H15 2H15  C19 
CONECT      C19    4 C22  C15 1H19 2H19 
CONECT      H24    1 O24 
CONECT      H22    1 C22 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H9     1 C9  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2     1 C2  
CONECT      H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    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-
HETNAM   2 CO1 DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-
HETNAM   3 CO1 TETRADECAHYDRO-1H-CYCLOPENTA[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*    31H2* 2H2*  C2* 
CONECT      C2*    3 N2*  N3*  N1* 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 N3*  N4*  C4A 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT      C4A    3 C4*  C5*  C8A 
CONECT      C5*    3 C4A  C6*  C51 
CONECT      C6*    3 C5*  C7*  C8* 
CONECT      C7*    3 C6*  H7*  N8* 
CONECT      N8*    2 C7*  C8A 
CONECT      C8A    3 C4A  N8*  N1* 
CONECT      N1*    2 C2*  C8A 
CONECT      C8*    4 C6* 1H8* 2H8*  N9* 
CONECT      N9*    3 C8*  C1'  C9* 
CONECT      C1'    3 N9*  C6'  C2' 
CONECT      C6'    3 C1'  H6'  C5' 
CONECT      C5'    3 C6'  O5'  C4' 
CONECT      O5'    2 C5'  C5B 
CONECT      C5B    4 O5' 1H5B 2H5B 3H5B 
CONECT      C4'    3 C5'  O4'  C3' 
CONECT      O4'    2 C4'  C4B 
CONECT      C4B    4 O4' 1H4B 2H4B 3H4B 
CONECT      C3'    3 C4'  O3'  C2' 
CONECT      O3'    2 C3'  C3B 
CONECT      C3B    4 O3' 1H3B 2H3B 3H3B 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C9*    4 N9* 1H9* 2H9* 3H9* 
CONECT      C51    4 C5* 1H51 2H51 3H51 
CONECT     1H2*    1 N2* 
CONECT     2H2*    1 N2* 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
CONECT      H7*    1 C7* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT      H6'    1 C6' 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     3H5B    1 C5B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     3H4B    1 C4B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     3H3B    1 C3B 
CONECT      H2'    1 C2' 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
CONECT     3H9*    1 C9* 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
END
HET    CO4             52
HETNAM     CO4 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-
HETNAM   2 CO4 METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE
FORMUL      CO4    C19 H24 N6 O3

RESIDUE   CO5     16
CONECT     CO      5 O1   O2   O3   O4   O5  
CONECT      O1     3CO   1HO1 2HO1 
CONECT      O2     3CO   1HO2 2HO2 
CONECT      O3     3CO   1HO3 2HO3 
CONECT      O4     3CO   1HO4 2HO4 
CONECT      O5     3CO   1HO5 2HO5 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
END
HET    CO5             16
HETNAM     CO5 COBALT ION,5 WATERS COORDINATED
FORMUL      CO5    H10 O5 CO1 3+

RESIDUE   CO6     95
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3   H2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9   H8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4*  H1* 
CONECT     AC2*    4AC1* AC3* AO2*  H2* 
CONECT     AO2*    2AC2*  H1  
CONECT     AC3*    4AC2* AC4* AO3*  H3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3*  HO8 
CONECT     AO9     2AP3*  HO9 
CONECT     AC4*    4AC3* AC5* AO4*  H4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* 1H5* 2H5* 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1   HO2 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2   HO5 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  H3  
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C1  
CONECT      O1     1 C1  
CONECT      C1     3PS1   O1   C3  
CONECT      C2     4 C3  1H1  2H1  3H1  
CONECT      C3     4 C1   C2   C4   H4  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      H2     1AC2  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H8     1AC8  
CONECT      H1*    1AC1* 
CONECT      H2*    1AC2* 
CONECT      H1     1AO2* 
CONECT      H3*    1AC3* 
xxCONECT      HO8    1AO8  
xxCONECT      HO9    1AO9  
CONECT      H4*    1AC4* 
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
xxCONECT      HO2    1AO2  
xxCONECT      HO5    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      H3     1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H1     1 C2  
CONECT     2H1     1 C2  
CONECT     3H1     1 C2  
CONECT      H4     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    CO6             95
HETSYN     CO6 IB-CO6
HETNAM     CO6 ISOBUTYRYL-COENZYME A
FORMUL      CO6    C25 H42 N7 O17 P3 S1

RESIDUE   CO8    107
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C1* 
CONECT      C1*    3PS1   C2*  O1* 
CONECT      O1*    1 C1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4* 1H3* 2H3* 
CONECT      C4*    4 C3*  C5* 1H4* 2H4* 
CONECT      C5*    4 C4*  C6* 1H5* 2H5* 
CONECT      C6*    4 C5*  C7* 1H6* 2H6* 
CONECT      C7*    4 C6*  C8* 1H7* 2H7* 
CONECT      C8*    4 C7* 1H8* 2H8* 3H8* 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     3H8*    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  1H1  2H1  3H1  
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      O1     1 C5  
CONECT      C2     4 C1   N1   C3   H2  
CONECT      N2     2 C4   C3  
CONECT      O2     1 C10 
CONECT      C3     3 C2   N2   O5  
CONECT      N3     3 C9   C6   C5  
CONECT      O3     2 C21  HO3 
CONECT      C4     3 N2   C5   C22 
CONECT      N4     3 C11  C10  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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 N3   C8   C10  H9  
CONECT      C10    3 O2   N4   C9  
CONECT      C11    4 N4   C21  C12  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      HN4    1 N4  
CONECT      HN5    1 N5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    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-
HETNAM   2 CO9 PROLYL-L-TRYPTOPHAN
FORMUL      CO9    C22 H25 N5 O5

RESIDUE   COA     84
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   HS1 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT      HS1    1PS1  
END
HET    COA             84
HETNAM     COA COENZYME A
FORMUL      COA    C21 H36 N7 O16 P3 S1

RESIDUE   COB    183
CONECT     CO      5 N21  N22  N23  N24  C1A 
CONECT      N21    3CO    C1   C4  
CONECT      N22    3CO    C6   C9  
CONECT      N23    3CO    C11  C14 
CONECT      N24    3CO    C16  C19 
CONECT      C1     4 N21  C2   C19  C20 
CONECT      C20    4 C1  1H20 2H20 3H20 
CONECT      C2     4 C1   C3   C25  C26 
CONECT      C25    4 C2  1H25 2H25 3H25 
CONECT      C26    4 C2   C27 1H26 2H26 
CONECT      C27    3 C26  O28  N29 
CONECT      O28    1 C27 
CONECT      N29    3 C27 1H29 2H29 
CONECT      C3     4 C2   C4   C30  H3  
CONECT      C30    4 C3   C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  O34  N33 
CONECT      O34    1 C32 
CONECT      N33    3 C32 1H33 2H33 
CONECT      C4     3 N21  C3   C5  
CONECT      C5     3 C4   C6   C35 
CONECT      C35    4 C5  1H35 2H35 3H35 
CONECT      C6     3 N22  C5   C7  
CONECT      C7     4 C6   C8   C36  C37 
CONECT      C36    4 C7  1H36 2H36 3H36 
CONECT      C37    4 C7   C38 1H37 2H37 
CONECT      C38    3 C37  O39  N40 
CONECT      O39    1 C38 
CONECT      N40    3 C38 1H40 2H40 
CONECT      C8     4 C7   C9   C41  H8  
CONECT      C41    4 C8   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    3 C42  O44  N45 
CONECT      O44    1 C43 
CONECT      N45    3 C43 1H45 2H45 
CONECT      C9     3 N22  C8   C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 N23  C10  C12 
CONECT      C12    4 C11  C13  C46  C47 
CONECT      C46    4 C12 1H46 2H46 3H46 
CONECT      C47    4 C12 1H47 2H47 3H47 
CONECT      C13    4 C12  C14  C48  H13 
CONECT      C48    4 C13  C49 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    3 C49  O51  N52 
CONECT      O51    1 C50 
CONECT      N52    3 C50 1H52 2H52 
CONECT      C14    3 N23  C13  C15 
CONECT      C15    3 C14  C16  C53 
CONECT      C53    4 C15 1H53 2H53 3H53 
CONECT      C16    3 N24  C15  C17 
CONECT      C17    4 C16  C18  C54  C55 
CONECT      C54    4 C17 1H54 2H54 3H54 
CONECT      C55    4 C17  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    3 C56  O58  N59 
CONECT      O58    1 C57 
CONECT      N59    3 C57  C1P  H59 
CONECT      C18    4 C17  C19  C60  H18 
CONECT      C60    4 C18  C61 1H60 2H60 
CONECT      C61    3 C60  O63  N62 
CONECT      O63    1 C61 
CONECT      N62    3 C61 1H62 2H62 
CONECT      C19    3 N24  C1   C18 
CONECT      C1P    4 N59  C2P 1H1P 2H1P 
CONECT      C2P    4 C1P  C3P  O3   H2P 
CONECT      C3P    4 C2P 1H3P 2H3P 3H3P 
CONECT      O3     2 C2P  P   
CONECT      O4     1 P   
CONECT      O5     2 P   5HOP 
CONECT      P      4 O3   O4   O5   O2  
CONECT      O2     2 P    C3R 
CONECT      C3R    4 O2   C2R  C4R  H3R 
CONECT      C2R    4 C3R  C1R  O7R  H2R 
CONECT      O7R    2 C2R 7HOR 
CONECT      C1R    4 C2R  O6R  N1B  H1R 
CONECT      O6R    2 C1R  C4R 
CONECT      C4R    4 C3R  O6R  C5R  H4R 
CONECT      C5R    4 C4R  O8R 1H5R 2H5R 
CONECT      O8R    2 C5R 8HOR 
CONECT      N1B    3 C1R  C2B  C8B 
CONECT      C8B    3 N1B  C7B  C9B 
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  C5M 
CONECT      C5M    4 C5B 1HM5 2HM5 3HM5 
CONECT      C6B    3 C5B  C7B  C6M 
CONECT      C6M    4 C6B 1HM6 2HM6 3HM6 
CONECT      C7B    3 C8B  C6B  H7B 
CONECT      C1A    4CO   1H1A 2H1A 3H1A 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
CONECT      H3     1 C3  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT      H8     1 C8  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H45    1 N45 
CONECT     2H45    1 N45 
CONECT      H10    1 C10 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H13    1 C13 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H52    1 N52 
CONECT     2H52    1 N52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT      H59    1 N59 
CONECT      H18    1 C18 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H62    1 N62 
CONECT     2H62    1 N62 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT      H2P    1 C2P 
CONECT     1H3P    1 C3P 
CONECT     2H3P    1 C3P 
CONECT     3H3P    1 C3P 
xxCONECT     5HOP    1 O5  
CONECT      H3R    1 C3R 
CONECT      H2R    1 C2R 
CONECT     7HOR    1 O7R 
CONECT      H1R    1 C1R 
CONECT      H4R    1 C4R 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
CONECT     8HOR    1 O8R 
CONECT      H2B    1 C2B 
CONECT      H4B    1 C4B 
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
CONECT     1HM6    1 C6M 
CONECT     2HM6    1 C6M 
CONECT     3HM6    1 C6M 
CONECT      H7B    1 C7B 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     3H1A    1 C1A 
END
HET    COB            183
HETNAM     COB CO-METHYLCOBALAMIN
FORMUL      COB    C63 H91 N13 O14 CO1 P1

RESIDUE   COC     43
CONECT      C1     4 H2   H3   H4   O5  
CONECT      O5     2 C1   C6  
CONECT      C6     3 O5   O7   C8  
CONECT      O7     1 C6  
CONECT      C8     4 C6   H9   C10  C29 
CONECT      C10    4 C8   H11  N12  C18 
CONECT      N12    3 C10  C14  C24 
CONECT      C14    4 N12  H15  H16  H17 
CONECT      C18    4 C10  H19  H20  C21 
CONECT      C21    4 C18  H22  H23  C24 
CONECT      C24    4 N12  C21  H25  C26 
CONECT      C26    4 C24  H27  H28  C29 
CONECT      C29    4 C8   C26  H30  O1  
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   H6   C7  
CONECT      C7     3 C5   H8   C9  
CONECT      C9     3 C7   H10  C11 
CONECT      C11    3 C9   H12  C13 
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  1HN7 2HN7 
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 1H18 2H18 
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 1H28 2H28 
CONECT      C29    4 C28  C30  C31  C32 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
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 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    3 C38  O40  N41 
CONECT      O40    1 C39 
CONECT      N41    3 C39  C42 HN41 
CONECT      C42    4 N41  C43 1H42 2H42 
CONECT      C43    4 C42  S44 1H43 2H43 
CONECT      S44    2 C43 HS44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     HN41    1 N41 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     HN36    1 N36 
CONECT     HO33    1 O33 
CONECT     HC32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     HO25    1 O25 
CONECT     HO21    1 O21 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     HC16    1 C16 
CONECT     HC14    1 C14 
CONECT     HO15    1 O15 
CONECT     HC12    1 C12 
CONECT     HO13    1 O13 
CONECT     HC11    1 C11 
CONECT      HC9    1 C9  
CONECT      HC2    1 C2  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N4   C4A 
CONECT      N4     3 C4  1HN4 2HN4 
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 1H9  2H9  
CONECT      N10    3 C9   C14  C10 
CONECT      C10    4 N10 1H10 2H10 3H10 
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
END
HET    COE             54
HETNAM     COE FURO[2,3D]PYRIMIDINE ANTIFOLATE
FORMUL      COE    C20 H22 N6 O6

RESIDUE   COF     92
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2  IC1  
CONECT     IC1     4PS1  IC2  1HI1 2HI1 
CONECT     IC2     3IC1  IC3  IO1  
CONECT     IO1     1IC2  
CONECT     IC3     4IC2  IF1  IF2  IF3  
CONECT     IF1     1IC3  
CONECT     IF2     1IC3  
CONECT     IF3     1IC3  
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1HI1    1IC1  
CONECT     2HI1    1IC1  
END
HET    COF             92
HETNAM     COF TRIFLUOROACETONYL COENZYME A
FORMUL      COF    C24 H37 N7 O17 F3 P3 S1

RESIDUE   COG     46
CONECT      C2*    3 N1*  N2*  N3* 
CONECT      C4*    3 C4A  N3*  N4* 
CONECT      C4A    3 C4*  C5*  C8A 
CONECT      C5*    3 C4A  C6*  H5* 
CONECT      C6*    3 C5*  C7*  N6* 
CONECT      C7*    3 C6*  C8*  H7* 
CONECT      C8A    3 C4A  N1*  C8* 
CONECT      C21    4 O2' 1H21 2H21 3H21 
CONECT      C7'    4 C1'  N6* 1H7' 2H7' 
CONECT      C61    4 N6* 1H61 2H61 3H61 
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' 1H51 2H51 3H51 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      N1*    2 C2*  C8A 
CONECT      N2*    3 C2* 1HN2 2HN2 
CONECT      N3*    2 C2*  C4* 
CONECT      N4*    3 C4* 1HN4 2HN4 
CONECT      C8*    3 C7*  C8A  H8* 
CONECT      O2'    2 C21  C2' 
CONECT      O5'    2 C5'  C51 
CONECT      N6*    3 C6*  C7'  C61 
CONECT     1HN2    1 N2* 
CONECT     2HN2    1 N2* 
CONECT     1HN4    1 N4* 
CONECT     2HN4    1 N4* 
CONECT      H8*    1 C8* 
CONECT      H5*    1 C5* 
CONECT      H7*    1 C7* 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     3H61    1 C61 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT      H6'    1 C6' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
END
HET    COG             46
HETNAM     COG 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-
HETNAM   2 COG METHYLAMINO]QUINAZOLINE
FORMUL      COG    C18 H21 N5 O2

RESIDUE   COH     75
CONECT     CO      4 N A  N B  N C  N D 
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      N A    3CO    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3CO    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3CO    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3CO    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    COH             75
HETNAM     COH PROTOPORPHYRIN IX CONTAINING CO
FORMUL      COH    C34 H32 N4 O4 CO1

RESIDUE   COI     19
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     3 C1   C3   O3  
CONECT      O3     1 C2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C6   H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
xxCONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    COI             19
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 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
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 1H46 2H46 3H46 
CONECT      C47    4 C12 1H47 2H47 3H47 
CONECT      C18    4 C60  C19  C17  H18 
CONECT      C60    4 C18  C61 1H60 2H60 
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 1H54 2H54 3H54 
CONECT      C55    4 C17  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    3 O58  O59  C56 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C25    4 C2  1H25 2H25 3H25 
CONECT      C26    4 C27  C2  1H26 2H26 
CONECT      C27    3 C26  O28  O29 
CONECT      O28    1 C27 
CONECT      O29    2 C27  H29 
CONECT      C3     4 C30  C2   C4  1H3  
CONECT      C30    4 C3   C31 1H30 2H30 
CONECT      C2     4 C25  C26  C3   C1  
CONECT      C64    4 C15 1H64 2H64 3H64 
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  1H20 2H20 3H20 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C36    4 C7  1H36 2H36 3H36 
CONECT      C37    4 C38  C7  1H37 2H37 
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  1H41 2H41 
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  1H35 2H35 3H35 
CONECT      C6     3 N22  C7   C5  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
xxCONECT      H52    1 O52 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     3H64    1 C64 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT      H59    1 O59 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
xxCONECT      H63    1 O63 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
xxCONECT      H29    1 O29 
CONECT     1H3     1 C3  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
xxCONECT      H34    1 O34 
CONECT      H21    1 N21 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H8     1 C8  
xxCONECT      H40    1 O40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H45    1 O45 
CONECT      H18    1 C18 
END
HET    COJ            123
HETNAM     COJ HYDROGENOBYRINIC ACID
FORMUL      COJ    C45 H60 N4 O14

RESIDUE   COK     92
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AC6     3AN6  AC5  AN1  
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1   H2  AN3  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AN9  AC5  
CONECT     AC5     3AC6  AC4  AN7  
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9   H8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AO4*  H1* AC2* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC2*    4AC1*  H2* AO2* AC3* 
CONECT     AO2*    2AC2*  H3  
CONECT     AC3*    4AC2* AC4*  H3* AO3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO8  AO9  AO7  
CONECT     AO8     1AP3* 
CONECT     AO9     2AP3*  HO9 
CONECT     AO7     2AP3*  HO7 
CONECT     AC4*    4AO4* AC3* AC5*  H4* 
CONECT     AC5*    4AC4* AO5* 1H5* 2H5* 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO3  AO1  AO2  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1   HO2 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO6  AO4  AO5  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2   HO5 
CONECT     AO6     2AP2  PC12 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC11    4PC12 PC10 PC13 PC14 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9   H10 PO10 
CONECT     PO10    2PC10  H1  
CONECT     PC9     3PC10 PN8  PO9  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   S49 
CONECT      S49    2PS1   C50 
CONECT      C50    4 S49  C51 1H50 2H50 
CONECT      C51    4 C50  O52 1H51 2H51 
CONECT      O52    2 C51  H52 
CONECT      H52    1 O52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT      HN4    1PN4  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT      HN8    1PN8  
CONECT      H10    1PC10 
CONECT      H1     1PO10 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
xxCONECT      HO5    1AO5  
xxCONECT      HO2    1AO2  
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H8     1AC8  
CONECT      H2     1AC2  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H2*    1AC2* 
CONECT      H3     1AO2* 
CONECT      H3*    1AC3* 
xxCONECT      HO9    1AO9  
xxCONECT      HO7    1AO7  
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-
HETNAM   2 COK (PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-
HETNAM   3 COK HYDROXY-4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)
HETNAM   4 COK -3-OXOPROPYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN
HETNAM   5 COK DIPHOSPHATE
FORMUL      COK    C23 H40 N7 O17 P3 S2

RESIDUE   COL     27
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   S13 
CONECT      C4     3 C3   C5   C15 
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 S1   C5  1H6  2H6  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      H17    1 O17 
CONECT      H19    1 N19 
xxCONECT      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  1H1  2H1  
CONECT      C2     4 C1   S2  1H2  2H2  
CONECT      S1     2 C1   HS1 
CONECT      S2     4 C2   O1S  O2S  O3S 
CONECT      O1S    1 S2  
CONECT      O2S    1 S2  
CONECT      O3S    2 S2  3HOS 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HS1    1 S1  
CONECT     3HOS    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     4CO   1HN1 2HN1 3HN1 
CONECT      N2     4CO   1HN2 2HN2 3HN2 
CONECT      N3     4CO   1HN3 2HN3 3HN3 
CONECT      N4     4CO   1HN4 2HN4 3HN4 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     3HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     3HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     3HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     3HN4    1 N4  
END
HET    CON             17
HETNAM     CON COBALT TETRAAMINE ION
FORMUL      CON    H12 N4 CO1 3+

RESIDUE   COO     93
CONECT      C13    4 O1   H13  C1   C11 
CONECT      C11    4 C13  C15  C14  C12 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      C12    4 C11 1H12 2H12  O6A 
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 1H5X 2H5X  C4X 
CONECT      C4X    4 C5X  H4X  O4X  C3X 
CONECT      O4X    2 C4X  C1X 
CONECT      C3X    4 C4X  C2X  H3X  O3X 
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  C1X  H2X  O2X 
CONECT      O2X    2 C2X  H1  
CONECT      C1X    4 O4X  C2X  H1X  N9A 
CONECT      N9A    3 C1X  C8A  C4A 
CONECT      C8A    3 N9A  H8A  N7A 
CONECT      N7A    2 C8A  C5A 
CONECT      C5A    3 N7A  C6A  C4A 
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 1H6A 2H6A 
CONECT      O1     2 C13  HO1 
CONECT      C1     3 C13  O2   N1  
CONECT      O2     1 C1  
CONECT      N1     3 C1   HN1  C2  
CONECT      C2     4 N1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     3 C3   O3   N2  
CONECT      O3     1 C4  
CONECT      N2     3 C4   HN2  C5  
CONECT      C5     4 N2  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   S1  
CONECT      S1     2 C6   C7  
CONECT      C7     3 S1   O4   C8  
CONECT      O4     1 C7  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C15    4 C11 1H15 2H15 3H15 
CONECT      HO1    1 O1  
CONECT      H13    1 C13 
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN2    1 N2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      H5A    1 O5A 
xxCONECT      H1A    1 O1A 
CONECT     1H5X    1 C5X 
CONECT     2H5X    1 C5X 
CONECT      H4X    1 C4X 
CONECT      H1X    1 C1X 
CONECT      H8A    1 C8A 
CONECT      H2A    1 C2A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    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 1H11 2H11 
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 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  N30 1H29 2H29 
CONECT      N4     2 C3   C5  
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      N2     2 C3   C1  
CONECT      N1     3 C1  1HN1 2HN1 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H21    1 C21 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N12 
CONECT      HN0    1 N20 
xxCONECT      HO5    1 O25 
CONECT      HN3    1 N30 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
xxCONECT      HO1    1 O41 
END
HET    COP             69
HETSYN     COP PT523
HETNAM     COP N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-
HETNAM   2 COP AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID
FORMUL      COP    C27 H27 N9 O6

RESIDUE   COQ     45
CONECT      C2*    3 N1*  N2*  N3* 
CONECT      C4*    3 C4A  N3*  N4* 
CONECT      C4A    3 C4*  C5*  C8A 
CONECT      C5*    3 C4A  C6*  H5* 
CONECT      C6*    3 C5*  C7*  N9* 
CONECT      C7*    3 C6*  N8*  H7* 
CONECT      C8A    3 C4A  N1*  N8* 
CONECT      C9*    4 C1'  N9* 1H9* 2H9* 
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' 1H31 2H31 3H31 
CONECT      C51    4 O5' 1H51 2H51 3H51 
CONECT      CN*    4 N9* 1HCN 2HCN 3HCN 
CONECT      N1*    2 C2*  C8A 
CONECT      N2*    3 C2* 1HN2 2HN2 
CONECT      N3*    2 C2*  C4* 
CONECT      N4*    3 C4* 1HN4 2HN4 
CONECT      N8*    2 C7*  C8A 
CONECT      N9*    3 C6*  C9*  CN* 
CONECT      O3'    2 C3'  C31 
CONECT      O5'    2 C5'  C51 
CONECT     1HN2    1 N2* 
CONECT     2HN2    1 N2* 
CONECT     1HN4    1 N4* 
CONECT     2HN4    1 N4* 
CONECT      H5*    1 C5* 
CONECT      H7*    1 C7* 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
CONECT     1HCN    1 CN* 
CONECT     2HCN    1 CN* 
CONECT     3HCN    1 CN* 
CONECT      H2'    1 C2' 
CONECT      H6'    1 C6' 
CONECT      H4'    1 C4' 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
END
HET    COQ             45
HETNAM     COQ 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-
HETNAM   2 COQ METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE
FORMUL      COQ    C17 H20 N6 O2

RESIDUE   COR     42
CONECT      C1     4 C2   C1A 1H1  2H1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   N4   H4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     4 C4   C1B 1H5  2H5  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H5     1 C5  
CONECT     2H5     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     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2  PS'  
CONECT     PS'     2PS1  PHS' 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     PHS'    1PS'  
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 1H1T 2H1T 
CONECT      CGT    3 C1T CD2T CD1T 
CONECT     CD2T    3 CGT CE2T CE3T 
CONECT     CE2T    3CD2T NE1T CZ2T 
CONECT     CE3T    3CD2T CZ3T  HE3 
CONECT     CD1T    3 CGT NE1T  HD1 
CONECT     NE1T    3CE2T CD1T  HNE 
CONECT     CZ2T    3CE2T CH2T  HZ2 
CONECT     CZ3T    3CE3T CH2T  HZ3 
CONECT     CH2T    3CZ2T CZ3T  HH2 
CONECT      S      2 C6T  C1P 
CONECT      C6T    4 S    C4T 1H6T 2H6T 
CONECT      C4T    3 C6T  O5T  N3T 
CONECT      O5T    1 C4T 
CONECT      N3T    3 C4T  C2T HN3T 
CONECT      C2T    4 C1T  N3T 1H2T 2H2T 
CONECT     OPB3    2 PB  C16P 
CONECT      PB     4OPB3 OPB1 OPB2 OPA3 
CONECT     OPB1    2 PB   HOB 
CONECT     OPB2    1 PB  
CONECT     OPA3    2 PB   PA  
CONECT     O3*A    2C3*A  PC  
CONECT      PA     4OPA3 OPA2 OPA1 O5*A 
CONECT     OPA2    1 PA  
CONECT     OPA1    2 PA   HOA 
CONECT     O5*A    2 PA  C5*A 
CONECT     C5*A    4O5*A C4*A 1HC5 2HC5 
CONECT     C4*A    4C5*A C3*A O4*A  HC4 
CONECT     C3*A    4O3*A C4*A C2*A  HC3 
CONECT     O2*A    2C2*A  HO2 
CONECT     O4*A    2C4*A C1*A 
CONECT      PC     4O3*A OPC1 OPC2 OPC3 
CONECT     OPC1    2 PC  HOC1 
CONECT     OPC2    2 PC  HOC2 
CONECT     OPC3    1 PC  
CONECT     C2*A    4C3*A O2*A C1*A  HC2 
CONECT     C1*A    4O4*A C2*A  N9A  HC1 
CONECT      N9A    3C1*A  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 1HN6 2HN6 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A 2HCA 
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 1H6P 2H6P 
CONECT      C7P    4 C6P  N8P 1H7P 2H7P 
CONECT      N8P    3 C7P  C9P  HN8 
CONECT      C9P    3 N8P O10P C11P 
CONECT     O10P    1 C9P 
CONECT     C11P    4 C9P O12P C13P H11P 
CONECT     O12P    2C11P HO12 
CONECT     C13P    4C11P C16P C14P C15P 
CONECT     C16P    4OPB3 C13P 1H16 2H16 
CONECT     C14P    4C13P 1H14 2H14 3H14 
CONECT     C15P    4C13P 1H15 2H15 3H15 
CONECT      C2P    4 N3P  C1P 1H2P 2H2P 
CONECT      C1P    4 S    C2P 1H1P 2H1P 
CONECT      HNE    1NE1T 
CONECT      HD1    1CD1T 
CONECT      HE3    1CE3T 
CONECT      HH2    1CH2T 
CONECT      HZ3    1CZ3T 
CONECT      HZ2    1CZ2T 
CONECT     1H1T    1 C1T 
CONECT     2H1T    1 C1T 
CONECT     1H2T    1 C2T 
CONECT     2H2T    1 C2T 
CONECT     HN3T    1 N3T 
CONECT     1H6T    1 C6T 
CONECT     2H6T    1 C6T 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT     1H2P    1 C2P 
CONECT     2H2P    1 C2P 
CONECT      HN3    1 N3P 
CONECT     1H6P    1 C6P 
CONECT     2H6P    1 C6P 
CONECT     1H7P    1 C7P 
CONECT     2H7P    1 C7P 
CONECT      HN8    1 N8P 
CONECT     H11P    1C11P 
CONECT     HO12    1O12P 
CONECT     1H14    1C14P 
CONECT     2H14    1C14P 
CONECT     3H14    1C14P 
CONECT     1H15    1C15P 
CONECT     2H15    1C15P 
CONECT     3H15    1C15P 
CONECT     1H16    1C16P 
CONECT     2H16    1C16P 
CONECT      HOB    1OPB1 
CONECT      HOA    1OPA1 
CONECT     1HC5    1C5*A 
CONECT     2HC5    1C5*A 
CONECT      HC4    1C4*A 
CONECT      HC3    1C3*A 
CONECT      HC2    1C2*A 
CONECT      HO2    1O2*A 
CONECT      HC1    1C1*A 
CONECT      HC8    1 C8A 
CONECT     1HN6    1 N6A 
CONECT     2HN6    1 N6A 
CONECT     2HCA    1 C2A 
CONECT     HOC1    1OPC1 
CONECT     HOC2    1OPC2 
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   C9   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C4   C8   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C9  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    COU             17
HETSYN     COU 2H-1-BENZOPYRAN-2-ONE
HETNAM     COU COUMARIN
FORMUL      COU    C9 H6 O2

RESIDUE   COX     36
CONECT      S1     4 C1   N1   O1   O2  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      C1     3 S1   C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   C10  C8  
CONECT      C8     3 C7   C9   O3  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      O3     2 C8   N2  
CONECT      N2     2 O3   C10 
CONECT      C10    3 C7   N2   C11 
CONECT      C11    3 C10  C16  C12 
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
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    208
CONECT     CO      5 N21  N22  N23  N24  C75 
CONECT      N21    3CO    C1   C4  
CONECT      N22    3CO    C6   C9  
CONECT      N23    3CO    C11  C14 
CONECT      N24    3CO    C16  C19 
CONECT      C1     4 N21  C2   C19  C20 
CONECT      C20    4 C1  1H20 2H20 3H20 
CONECT      C2     4 C1   C3   C25  C26 
CONECT      C25    4 C2  1H25 2H25 3H25 
CONECT      C26    4 C2   C27 1H26 2H26 
CONECT      C27    3 C26  O28  N29 
CONECT      O28    1 C27 
CONECT      N29    3 C27 1H29 2H29 
CONECT      C3     4 C2   C4   C30  H3  
CONECT      C30    4 C3   C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  O34  N33 
CONECT      O34    1 C32 
CONECT      N33    3 C32 1H33 2H33 
CONECT      C4     3 N21  C3   C5  
CONECT      C5     3 C4   C6   C35 
CONECT      C35    4 C5  1H35 2H35 3H35 
CONECT      C6     3 N22  C5   C7  
CONECT      C7     4 C6   C8   C36  C37 
CONECT      C36    4 C7  1H36 2H36 3H36 
CONECT      C37    4 C7   C38 1H37 2H37 
CONECT      C38    3 C37  O39  N40 
CONECT      O39    1 C38 
CONECT      N40    3 C38 1H40 2H40 
CONECT      C8     4 C7   C9   C41  H8  
CONECT      C41    4 C8   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    3 C42  O44  N45 
CONECT      O44    1 C43 
CONECT      N45    3 C43 1H45 2H45 
CONECT      C9     3 N22  C8   C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 N23  C10  C12 
CONECT      C12    4 C11  C13  C46  C47 
CONECT      C46    4 C12 1H46 2H46 3H46 
CONECT      C47    4 C12 1H47 2H47 3H47 
CONECT      C13    4 C12  C14  C48  H13 
CONECT      C48    4 C13  C49 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    3 C49  O51  N52 
CONECT      O51    1 C50 
CONECT      N52    3 C50 1H52 2H52 
CONECT      C14    3 N23  C13  C15 
CONECT      C15    3 C14  C16  C53 
CONECT      C53    4 C15 1H53 2H53 3H53 
CONECT      C16    3 N24  C15  C17 
CONECT      C17    4 C16  C18  C54  C55 
CONECT      C54    4 C17 1H54 2H54 3H54 
CONECT      C55    4 C17  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    3 C56  O58  N59 
CONECT      O58    1 C57 
CONECT      N59    3 C57  C1P  H59 
CONECT      C18    4 C17  C19  C60  H18 
CONECT      C60    4 C18  C61 1H60 2H60 
CONECT      C61    3 C60  O63  N62 
CONECT      O63    1 C61 
CONECT      N62    3 C61 1H62 2H62 
CONECT      C19    3 N24  C1   C18 
CONECT      C1P    4 N59  C2P 1H1P 2H1P 
CONECT      C2P    4 C1P  C3P  O3   H2P 
CONECT      C3P    4 C2P 1H3P 2H3P 3H3P 
CONECT      O3     2 C2P  P   
CONECT      O4     1 P   
CONECT      O5     2 P   5HOP 
CONECT      P      4 O3   O4   O5   O2  
CONECT      O2     2 P    C3R 
CONECT      C3R    4 O2   C2R  C4R  H3R 
CONECT      C2R    4 C3R  C1R  O7R  H2R 
CONECT      O7R    2 C2R 7HOR 
CONECT      C1R    4 C2R  O6R  N1B  H1R 
CONECT      O6R    2 C1R  C4R 
CONECT      C4R    4 C3R  O6R  C5R  H4R 
CONECT      C5R    4 C4R  O8R 1H5R 2H5R 
CONECT      O8R    2 C5R 8HOR 
CONECT      N1B    3 C1R  C2B  C8B 
CONECT      C8B    3 N1B  C7B  C9B 
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  C5M 
CONECT      C5M    4 C5B 1HM5 2HM5 3HM5 
CONECT      C6B    3 C5B  C7B  C6M 
CONECT      C6M    4 C6B 1HM6 2HM6 3HM6 
CONECT      C7B    3 C8B  C6B  H7B 
CONECT      C71    4 C72  N9A 1H71 2H71 
CONECT      C72    4 C71  C73 1H72 2H72 
CONECT      C73    4 C72  C74 1H73 2H73 
CONECT      C74    4 C73  C75 1H74 2H74 
CONECT      C75    4CO    C74 1H75 2H75 
CONECT      N6A    3 C6A 1H6A 2H6A 
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     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
CONECT      H3     1 C3  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT      H8     1 C8  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H45    1 N45 
CONECT     2H45    1 N45 
CONECT      H10    1 C10 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H13    1 C13 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H52    1 N52 
CONECT     2H52    1 N52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT      H59    1 N59 
CONECT      H18    1 C18 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H62    1 N62 
CONECT     2H62    1 N62 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT      H2P    1 C2P 
CONECT     1H3P    1 C3P 
CONECT     2H3P    1 C3P 
CONECT     3H3P    1 C3P 
xxCONECT     5HOP    1 O5  
CONECT      H3R    1 C3R 
CONECT      H2R    1 C2R 
CONECT     7HOR    1 O7R 
CONECT      H1R    1 C1R 
CONECT      H4R    1 C4R 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
CONECT     8HOR    1 O8R 
CONECT      H2B    1 C2B 
CONECT      H4B    1 C4B 
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
CONECT     1HM6    1 C6M 
CONECT     2HM6    1 C6M 
CONECT     3HM6    1 C6M 
CONECT      H7B    1 C7B 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
CONECT      H8A    1 C8A 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
END
HET    COY            208
HETNAM     COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN
FORMUL      COY    C72 H102 N18 O14 CO1 P1

RESIDUE   COZ     84
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   HS1 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT      HS1    1PS1  
END
HET    COZ             84
HETNAM     COZ COENZYME A
FORMUL      COZ    C21 H36 N7 O16 P3 S1

RESIDUE   CP      12
CONECT      N      3 C   1HN  2HN  
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   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
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 C21  C17 
CONECT      O22    1 C21 
CONECT      O23    2 H23  C20 
CONECT      C13    3 N1   C8   C12 
CONECT      C10    3 O2   C11  C9  
CONECT      C14    3 C15  H14  C3  
CONECT      C6     3 C5   C7   C2  
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  H12  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C2     3 N1   C6   C3  
CONECT      C16    3 C17  C15  C23 
CONECT      C15    3 C14  C16  C20 
CONECT      C23    3 N4   O18  C16 
CONECT      C17    4 O19  C16 1H17 2H17 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C21    3 O19  O22  C20 
CONECT      C28    4 C20 1H28 2H28  C33 
CONECT      C20    4 O23  C15  C21  C28 
CONECT      C31    4 C7  1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C33    4 C28 1H33 2H33 3H33 
CONECT      N2     3 C37  C26  C22 
CONECT      N3     3 C24  C35  C29 
CONECT      C25    4 C26 1H25 2H25  C24 
CONECT      C22    4 N2   C36 1H22 2H22 
CONECT      C24    4 N3   C25  H24  C36 
CONECT      C26    4 N2   C25 1H26 2H26 
CONECT      C29    4 N3   C34 1H29 2H29 
CONECT      C34    4 C29  C30 1H34 2H34 
CONECT      C35    4 N3  1H35 2H35  C27 
CONECT      C27    4 C35 1H27 2H27  C30 
CONECT      C30    4 C34  C27 1H30 2H30 
CONECT      C36    4 C22  C24 1H1  2H1  
CONECT      H23    1 O23 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H14    1 C14 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H1     1 C36 
CONECT     2H1     1 C36 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H9     1 C9  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
END
HET    CP0             81
HETSYN     CP0 IRINOTECAN, CPT-11
HETNAM     CP0 (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-
HETNAM   2 CP0 TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]
HETNAM   3 CP0 QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE
FORMUL      CP0    C33 H38 N4 O6

RESIDUE   CP1     37
CONECT      C8'    4 C7'  N1  1H8' 2H8' 
CONECT      C7'    3 C8'  N4'  O7' 
CONECT      O7'    1 C7' 
CONECT      C5'    4 N4'  C'  1H5' 2H5' 
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' 1H3' 2H3' 
CONECT      C2'    4 C3'  N1' 1H2' 2H2' 
CONECT      N1'    3 C2'  C1'  H1' 
CONECT      C1'    4 N1' 1H1' 2H1' 3H1' 
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  1HN4 2HN4 
CONECT      H1'    1 N1' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     3H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      HXT    1 OXT 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
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     4CL1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  CL5  1HC3 
CONECT      C4     4 C3  1HC4 2HC4 3HC4 
CONECT     CL5     1 C3  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    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 1H62 2H62 
CONECT      C61    4 C62  C18 1H61 2H61 
CONECT      C18    3 C61  C19  C17 
CONECT      C19    3 C18  N24  C20 
CONECT      N24    3 C19  C16  HN4 
CONECT      C20    4 C19  C1  1H20 2H20 
CONECT      C1     3 C20  N21  C2  
CONECT      C17    3 C18  C86  C16 
CONECT      C86    4 C17 1H86 2H86 3H86 
CONECT      C16    3 N24  C17  C15 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    3 C15  N23  C13 
CONECT      N23    3 C14  C11  HN3 
CONECT      C13    3 C14  C51  C12 
CONECT      C51    4 C13  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
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 1H81 2H81 3H81 
CONECT      C11    3 N23  C12  C10 
CONECT      C10    4 C11  C6  1H10 2H10 
CONECT      C6     3 C10  N22  C7  
CONECT      N22    3 C6   C9   HN2 
CONECT      C7     3 C6   C7A  C8  
CONECT      C7A    4 C7  1H7A 2H7A 3H7A 
CONECT      C8     3 C7   C41  C9  
CONECT      C41    4 C8   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
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  1H5  2H5  
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  1H2A 2H2A 3H2A 
CONECT      C31    4 C3   C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    3 C32  O13  O23 
CONECT      O13    1 C33 
CONECT      O23    2 C33  HO3 
CONECT      HN1    1 N21 
CONECT      HN2    1 N22 
CONECT      HN3    1 N23 
CONECT      HN4    1 N24 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT      HOR    1 O2R 
CONECT     1H86    1 C86 
CONECT     2H86    1 C86 
CONECT     3H86    1 C86 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
xxCONECT      HOM    1 O2M 
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     3H81    1 C81 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
xxCONECT      HO8    1 O28 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
xxCONECT      HO3    1 O23 
END
HET    CP3             92
HETNAM     CP3 COPROPORPHYRIN 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 1H13 2H13 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14  C16 
CONECT      C16    4 O15  C17 1H16 2H16 
CONECT      C17    4 C16  O18 1H17 2H17 
CONECT      O18    2 C17  C19 
CONECT      C19    4 O18  C20 1H19 2H19 
CONECT      C20    4 C19  N21 1H20 2H20 
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      H31    1 C31 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H26    1 C26 
CONECT      H25    1 N25 
CONECT      H21    1 N21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H11    1 N11 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
END
HET    CP4             58
HETSYN     CP4 CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)
HETSYN   2 CP4 ETHOXY)ETHANE
HETNAM     CP4 BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-
HETNAM   2 CP4 ETHYLENE GLYCOL
FORMUL      CP4    C24 H24 N4 O4 CL2

RESIDUE   CP5     21
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   C8   C9  
CONECT      C8     3 C7   H8   O1  
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      H8     1 C8  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    CP5             21
HETNAM     CP5 (2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE
FORMUL      CP5    C9 H6 O5 P1

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  1H13 2H13 
CONECT      N14    3 C2  1H14 2H14 
CONECT      C15    4 C5   C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT     CL1     1 C10 
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    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 N4 CL1

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  1H13 2H13 
CONECT      N14    3 C2  1H14 2H14 
CONECT      C15    4 C5   C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H8     1 C8  
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    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 N3   C4   C2  
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  1H6C 2H6C 
CONECT      S7     4 N3   C6   O11  O12 
CONECT      C8     4 N3  1H8C 2H8C 3H8C 
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 1H14 2H14 
CONECT      O15    2 C13  C17 
CONECT      N16    3 C14  C18  C19 
CONECT      C17    4 O15  C19 1H17 2H17 
CONECT      C18    4 N16  C20 1H18 2H18 
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    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-
HETSYN   2 CP8 DIHYDRO-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 C5   C2  
CONECT      C2     3 S1   N3   O27 
CONECT      N3     3 C2   C10  C4  
CONECT      C4     3 N3   C9   C5  
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 1H10 2H10 
CONECT      C11    3 C10  C16  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  N17  C15 
CONECT      C15    3 C14  H15  C16 
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  C25  C21 
CONECT      C21    3 N17  C20  C22 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  H23  N24 
CONECT      N24    2 C23  C25 
CONECT      C25    3 C20  N24  H25 
CONECT      C26    4 C18 1H26 2H26 3H26 
CONECT      O27    1 C2  
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H22    1 C22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    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-
HETNAM   2 CP9 BENZOTHIAZOL-2-ONE
FORMUL      CP9    C21 H16 N4 O1 S1

RESIDUE   CPA     62
CONECT      P      4 O1P  O2P AO5' CO3' 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT     CO5'    2CC5' CHO5 
CONECT     CC5'    4CO5' CC4' CH51 CH52 
CONECT     CC4'    4CC5' CC3' CO4' CH4' 
CONECT     CO4'    2CC4' CC1' 
CONECT     CC3'    4CC4' CC2' CO3' CH3' 
CONECT     CO3'    2 P   CC3' 
CONECT     CC2'    4CC3' CC1' CH21 CH22 
CONECT     CC1'    4CO4' CC2' CN1  CH1' 
CONECT     CN1     3CC1'  CC2  CC6 
CONECT      CC2    3CN1  CN3  CO2  
CONECT     CN3     2 CC2  CC4 
CONECT      CC4    3CN3   CC5 CN4  
CONECT      CC5    3 CC4  CC6 CH5  
CONECT      CC6    3CN1   CC5 CH6  
CONECT     CO2     1 CC2 
CONECT     CN4     3 CC4 CH41 CH42 
CONECT     AO5'    2 P   AC5' 
CONECT     AC5'    4AO5' AC4' AH51 AH52 
CONECT     AC4'    4AC5' AO4' AC3' AH4' 
CONECT     AO4'    2AC4' AC1' 
CONECT     AC3'    4AC4' AO3' AC2' AH3' 
CONECT     AO3'    2AC3' AHO3 
CONECT     AC2'    4AC3' AC1' AH21 AH22 
CONECT     AC1'    4AO4' AC2' AN9  AH1' 
CONECT     AN9     3AC1' AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
xxCONECT     2HOP    1 O2P 
CONECT     CHO5    1CO5' 
CONECT     CH51    1CC5' 
CONECT     CH52    1CC5' 
CONECT     CH4'    1CC4' 
CONECT     CH3'    1CC3' 
CONECT     CH21    1CC2' 
CONECT     CH22    1CC2' 
CONECT     CH1'    1CC1' 
CONECT     CH41    1CN4  
CONECT     CH42    1CN4  
CONECT     CH5     1 CC5 
CONECT     CH6     1 CC6 
CONECT     AH51    1AC5' 
CONECT     AH52    1AC5' 
CONECT     AH4'    1AC4' 
CONECT     AH3'    1AC3' 
CONECT     AHO3    1AO3' 
CONECT     AH21    1AC2' 
CONECT     AH22    1AC2' 
CONECT     AH1'    1AC1' 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
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  1H1  2H1  3H1  
CONECT      N1     3 C1   C16  C12 
CONECT      C16    4 N1   C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13  C8  1H14 
CONECT      C13    4 C14  C12  O3  1H13 
CONECT      C12    4 N1   C13 1H12 2H12 
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  1H3  
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  1H6  
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 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C21  C25 1H26 
CONECT      O3     2 C13  HO3 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H3     1 C3  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT      HO7    1 O7  
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT      HO3    1 O3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    CPB             48
HETSYN     CPB FLAVOPIRIDOL
HETNAM     CPB 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-
HETNAM   2 CPB METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE
FORMUL      CPB    C21 H20 N1 O5 CL1

RESIDUE   CPC     20
CONECT      N      3 CA   CN   HN  
CONECT      CN     4 N   1HCN 2HCN 3HCN 
CONECT      CA     4 N    CB   CG1  C   
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CA   CB  1HG1 2HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT     1HCN    1 CN  
CONECT     2HCN    1 CN  
CONECT     3HCN    1 CN  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      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 N1   C4   C5   H3  
CONECT      C4     4 C3   O2  1H4  2H4  
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 P    C13 1H12 2H12 
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 N3   C20  O8  
CONECT      C20    4 C19  F1   F2   F3  
CONECT      C21    3 N4   N5   O7  
CONECT      C22    4 N5   C23 1H22 2H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 N4   C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  N6  1H26 2H26 
CONECT      C27    4 N6  1H27 2H27 3H27 
CONECT      C28    4 N6  1H28 2H28 3H28 
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     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    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-
HETNAM   2 CPD TRIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-
HETNAM   3 CPD DIHYDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-
HETNAM   4 CPD PROPYL ESTER
FORMUL      CPD    C28 H36 N6 O8 CL2 F3 P1

RESIDUE   CPF     42
CONECT      O2     2 HO2  C3  
CONECT      C3     3 O2   O1   C2  
CONECT      O1     1 C3  
CONECT      C2     3 C3   C1   C4  
CONECT      C1     3 C2   H1   N1  
CONECT      N1     3 C1   C10  C11 
CONECT      C10    3 N1   C9   C5  
CONECT      C9     3 C10  H9   C8  
CONECT      C8     3 C9   N2   C7  
CONECT      N2     3 C8   C17  C14 
CONECT      C17    4 N2  1H17 2H17  C16 
CONECT      C16    4 C17 1H16 2H16  N3  
CONECT      N3     3 C16  HN3  C15 
CONECT      C15    4 N3  1H15 2H15  C14 
CONECT      C14    4 N2   C15 1H14 2H14 
CONECT      C7     3 C8   F1   C6  
CONECT      F1     1 C7  
CONECT      C6     3 C7   H6   C5  
CONECT      C5     3 C10  C6   C4  
CONECT      C4     3 C2   C5   O3  
CONECT      O3     1 C4  
CONECT      C11    4 N1   H11  C12  C13 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C11  C12 1H13 2H13 
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      H9     1 C9  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HN3    1 N3  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H6     1 C6  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
END
HET    CPF             42
HETNAM     CPF 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-
HETNAM   2 CPF DIHYDROQUINOLINE-3-CARBOXYLIC ACID
FORMUL      CPF    C17 H18 N3 O3 F1

RESIDUE   CPG     38
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOP 
CONECT      O3A    2 PA  3HOP 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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      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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2A 
xxCONECT     3HOP    1 O3A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    CPG             38
HETNAM     CPG GUANOSINE-5'-PHOSPHATE
FORMUL      CPG    C10 H14 N5 O8 P1

RESIDUE   CPH     52
CONECT      C1     3 C2   C9A  O1  
CONECT      O1     2 C1   HO1 
CONECT      C9A    3 C1   C9   C4A 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C2   C4   C1*  H3  
CONECT      C4     4 C3   C4A 1H4  2H4  
CONECT      C4A    3 C9A  C4   C10 
CONECT      C10    4 C4A  C5A 1H10 2H10 
CONECT      C5A    3 C10  C5   C8A 
CONECT      C5     3 C5A  C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   CC7 
CONECT      CC7    4 C7  1H7  2H7  3H7  
CONECT      C8     3 C7   C8A  O8  
CONECT      O8     2 C8   HO8 
CONECT      C8A    3 C5A  C8   C9  
CONECT      C9     3 C9A  C8A  O9  
CONECT      O9     1 C9  
CONECT      C1*    4 C3   C2*  H1*  O1* 
CONECT      O1*    2 C1*  CME 
CONECT      CME    4 O1*  H11  H12  H13 
CONECT      C2*    3 C1*  C3*  O2* 
CONECT      O2*    1 C2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  HO3 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4*  HO4 
CONECT      C5*    4 C4* 1H5  2H5  3H5  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 CC7 
CONECT     2H7     1 CC7 
CONECT     3H7     1 CC7 
CONECT      HO8    1 O8  
CONECT      H1*    1 C1* 
CONECT      H11    1 CME 
CONECT      H12    1 CME 
CONECT      H13    1 CME 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      HO3    1 O3* 
CONECT      HO4    1 O4* 
CONECT     1H5     1 C5* 
CONECT     2H5     1 C5* 
CONECT     3H5     1 C5* 
END
HET    CPH             52
HETNAM     CPH 1,8-DIHYDROXY-7-METHYL-3-(1,3,4-TRIHYDROXY-2-OXO-
HETNAM   2 CPH PENTYL)-3,10-DIHYDRO-2H-ANTHRACEN-9-ONE
FORMUL      CPH    C21 H24 O7

RESIDUE   CPI     20
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5   C    H6  
CONECT      C      3 C6   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
xxCONECT      HO2    1 O2  
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  C26  O30 
CONECT      O30    1 C29 
CONECT      C26    4 C29  O25  C32  O27 
CONECT      O27    2 C26  C28 
CONECT      C28    4 O27  C23 1H28 2H28 
CONECT      C32    4 C26 1H32 2H32 3H32 
CONECT      O25    2 C26  C24 
CONECT      C24    4 O25  C23 1H24 2H24 
CONECT      C23    4 C28  C24  O22  H23 
CONECT      O22    2 C23  C20 
CONECT      C20    3 O22  N17  O21 
CONECT      O21    1 C20 
CONECT      N17    3 C20  C16  H17 
CONECT      C16    4 N17  C15 1H16 2H16 
CONECT      C15    4 C16  N14 1H15 2H15 
CONECT      N14    3 C15  C12  H14 
CONECT      C12    3 N14  O11  O13 
CONECT      O13    1 C12 
CONECT      O11    2 C12  C3  
CONECT      C3     4 O11  C4   C2   H3  
CONECT      C2     4 C3   O1  1H2  2H2  
CONECT      O1     2 C2   C6  
CONECT      C4     4 C3   O5  1H4  2H4  
CONECT      O5     2 C4   C6  
CONECT      C6     4 O1   O5   C10  C7  
CONECT      C10    4 C6  1H10 2H10 3H10 
CONECT      C7     3 C6   O8   O9  
CONECT      O8     2 C7   HO8 
CONECT      O9     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H14    1 N14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 N17 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H31    1 O31 
xxCONECT      HO8    1 O8  
END
HET    CPJ             54
HETNAM     CPJ BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-
HETNAM   2 CPJ YLOXYCARBAMOYL}-ETHANE
FORMUL      CPJ    C16 H24 N2 O12

RESIDUE   CPK     58
CONECT      O30    2 C29  H30 
CONECT      C29    3 O30  C26  O31 
CONECT      O31    1 C29 
CONECT      C26    4 C29  O25  C32  O27 
CONECT      O27    2 C26  C28 
CONECT      C28    4 O27  C23 1H28 2H28 
CONECT      C32    4 C26 1H32 2H32 3H32 
CONECT      O25    2 C26  C24 
CONECT      C24    4 O25  C23 1H24 2H24 
CONECT      C23    4 C28  C24  O22  H23 
CONECT      O22    2 C23  C20 
CONECT      C20    3 O22  N17  O21 
CONECT      O21    1 C20 
CONECT      N17    3 C20  C18  C16 
CONECT      C16    4 N17  C15 1H16 2H16 
CONECT      C15    4 C16  N14 1H15 2H15 
CONECT      C18    4 N17  C19 1H18 2H18 
CONECT      C19    4 C18  N14 1H19 2H19 
CONECT      N14    3 C15  C19  C12 
CONECT      C12    3 N14  O11  O13 
CONECT      O13    1 C12 
CONECT      O11    2 C12  C3  
CONECT      C3     4 O11  C4   C2   H3  
CONECT      C2     4 C3   O1  1H2  2H2  
CONECT      O1     2 C2   C6  
CONECT      C4     4 C3   O5  1H4  2H4  
CONECT      O5     2 C4   C6  
CONECT      C6     4 O1   O5   C10  C7  
CONECT      C10    4 C6  1H10 2H10 3H10 
CONECT      C7     3 C6   O8   O9  
CONECT      O8     1 C7  
CONECT      O9     2 C7   HO9 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H30    1 O30 
xxCONECT      HO9    1 O9  
END
HET    CPK             58
HETNAM     CPK BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-
HETNAM   2 CPK YLOXYCARBONYL}-PIPERAZINE
FORMUL      CPK    C18 H26 N2 O12

RESIDUE   CPL    132
CONECT      C1     4 C2   O3P 1HC1 2HC1 
CONECT      C2     4 C1   C3   O2   HC2 
CONECT      C3     4 C2   O3  1HC3 2HC3 
CONECT      C4     4 C5   O4P 1HC4 2HC4 
CONECT      C5     4 C4   N   1HC5 2HC5 
CONECT      C6     4 N   1HC6 2HC6 3HC6 
CONECT      C7     4 N   1HC7 2HC7 3HC7 
CONECT      C8     4 N   1HC8 2HC8 3HC8 
CONECT      C11    3 C12  O3   O11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C31    3 C32  O2   O31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    3 C39  C41  H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    3 C41  C43  H42 
CONECT      C43    3 C42  C44  H43 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 C47 1H48 2H48 3H48 
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    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   1HA1 2HA1 
CONECT      CA     4 CA1  C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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   1HM  2HM  3HM  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT      HXT    1 OXT 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     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  1H8' 2H8' 
CONECT      C7'    3 C8'  N4'  O7' 
CONECT      O7'    1 C7' 
CONECT      C5'    4 N4'  C'  1H5' 2H5' 
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' 1H3' 2H3' 
CONECT      C2'    4 C3'  N1' 1H2' 2H2' 
CONECT      N1'    4 C2' 1H1' 2H1' 3H1' 
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  1HN4 2HN4 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     3H1'    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      HXT    1 OXT 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
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  1H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N1  1H5  2H5  
CONECT      N1     3 C5   C6   O2  
CONECT      C6     3 N1   O3   C16 
CONECT      O1     1 C1  
CONECT      N2     3 C2   C7  1HN2 
CONECT      O2     2 N1  FE   
CONECT      O3     2 C6  FE   
CONECT      C7     3 N2   C8   O4  
CONECT      C8     4 C7   C9   N3  1H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  N4  1H11 2H11 
CONECT      O4     1 C7  
CONECT      N3     3 C1   C8  1HN3 
CONECT      C12    4 C13 1H12 2H12 3H12 
CONECT      C13    3 C12  C14  C16 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  O5  1H15 2H15 
CONECT      O5     2 C15  H05 
CONECT      C16    3 C6   C13 1H16 
CONECT     FE      6 O2   O3   O7   O8   O11  O12 
CONECT      N4     3 C11  C17  O7  
CONECT      C17    3 N4   C18  O8  
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 C19* 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  O6  1H21 2H21 
CONECT      O6     2 C21  C23 
CONECT      O7     2FE    N4  
CONECT      O8     2FE    C17 
CONECT      C23    3 O6   C24  O10 
CONECT      C24    4 C23  C25  N6  1H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  N5  1H27 2H27 
CONECT      N5     3 C27  C28  O11 
CONECT      C28    3 N5   C29  O12 
CONECT      C29    3 C28  C30 2H29 
CONECT      C30    3 C29  C31  C33 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  O9  1H32 2H32 
CONECT      O9     2 C32  H09 
CONECT      O10    1 C23 
CONECT      O11    2FE    N5  
CONECT      O12    2FE    C28 
CONECT      C33    4 C30 1H33 2H33 3H33 
CONECT      N6     3 C24  C34 1HN6 
CONECT      C34    3 N6   O13  C35 
CONECT      O13    1 C34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT     C19*    4 C19 1H19 2H19 3H19 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     1H2     1 C2  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H05    1 O5  
CONECT     1H16    1 C16 
CONECT     1H18    1 C18 
CONECT     1H19    1C19* 
CONECT     2H19    1C19* 
CONECT     3H19    1C19* 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H24    1 C24 
CONECT     1HN6    1 N6  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     2H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H09    1 O9  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    CPO            108
HETNAM     CPO COPROGEN
FORMUL      CPO    C35 H53 N6 O13 FE1

RESIDUE   CPP     20
CONECT      C1     3 C2   O1   H1  
CONECT      C2     4 C1   C3   C4'  H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C1'    4 C2'  C3'  C4'  H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C1'  C2' 1H3' 2H3' 
CONECT      C4'    4 C2   C1' 1H4' 2H4' 
CONECT      O1     1 C1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
END
HET    CPP             20
HETNAM     CPP 2-CYCLOPROPYLMETHYLENEPROPANAL
FORMUL      CPP    C7 H12 O1

RESIDUE   CPQ    135
CONECT      C1     4 C2   C12 1H1  2H1  
CONECT      C2     4 C1   C11  C15  C19 
CONECT      C3     4 C4   C19 1H3  2H3  
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  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C5   C8   C20  H9  
CONECT      C10    4 C5  1H10 2H10 3H10 
CONECT      C11    4 C2  1H11 2H11 3H11 
CONECT      C12    4 C1   C13 1H12 2H12 
CONECT      C13    4 C12  C14  O2   H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C2   C14  C16 1H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
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 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C57 1H23 2H23 
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 1H74 2H74 
CONECT      C75    4 C74  C76 1H75 2H75 
CONECT      C76    4 C75  N77 1H76 2H76 
CONECT      N77    3 C76  C78 1H77 
CONECT      C78    3 N77  C80  O79 
CONECT      C80    4 C78  O86  C81 1H80 
CONECT      O86    2 C80 1H86 
CONECT      C81    4 C80  O87  C82 1H81 
CONECT      O87    2 C81 1H87 
CONECT      C82    4 C81  O88  C83 1H82 
CONECT      O88    2 C82 1H88 
CONECT      C83    4 C82  O89  C84 1H83 
CONECT      O89    2 C83 1H89 
CONECT      C84    4 C83  O85 1H84 2H84 
CONECT      O85    2 C84 1H85 
CONECT      O79    1 C78 
CONECT      C68    4 N59  C69 1H68 2H68 
CONECT      C69    4 C68  C70 1H69 2H69 
CONECT      C70    4 C69  N71 1H70 2H70 
CONECT      N71    3 C70  C72 1H71 
CONECT      C72    3 N71  C90  O73 
CONECT      C90    4 C72  O96  C91 1H90 
CONECT      O96    2 C90 1H96 
CONECT      C91    4 C90  O97  C92 1H91 
CONECT      O97    2 C91 1H97 
CONECT      C92    4 C91  O98  C93 1H92 
CONECT      O98    2 C92 1H98 
CONECT      C93    4 C92  O99  C94 1H93 
CONECT      O99    2 C93 1H99 
CONECT      C94    4 C93  O95 1H94 2H94 
CONECT      O95    2 C94 1H95 
CONECT      O73    1 C72 
CONECT      O58    1 C57 
CONECT      HO2    1 O2  
CONECT      H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H9     1 C9  
CONECT      H6     1 C6  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     1H69    1 C69 
CONECT     2H69    1 C69 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
CONECT     1H71    1 N71 
CONECT     1H96    1 O96 
CONECT     1H97    1 O97 
CONECT     1H98    1 O98 
CONECT     1H93    1 C93 
CONECT     1H94    1 C94 
CONECT     2H94    1 C94 
CONECT     1H99    1 O99 
CONECT     1H95    1 O95 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT     1H76    1 C76 
CONECT     2H76    1 C76 
CONECT     1H77    1 N77 
CONECT     1H86    1 O86 
CONECT     1H87    1 O87 
CONECT     1H88    1 O88 
CONECT     1H89    1 O89 
CONECT     1H84    1 C84 
CONECT     2H84    1 C84 
CONECT     1H85    1 O85 
CONECT     1H80    1 C80 
CONECT     1H81    1 C81 
CONECT     1H82    1 C82 
CONECT     1H83    1 C83 
CONECT     1H91    1 C91 
CONECT     1H92    1 C92 
CONECT     1H90    1 C90 
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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 N4 O7 CL1 P1 1+

RESIDUE   CPS    100
CONECT      C1     4 C2   C12 1H1  2H1  
CONECT      C2     4 C1   C11  C15  C19 
CONECT      C3     4 C4   C19 1H3  2H3  
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  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C5   C8   C20  H9  
CONECT      C10    4 C5  1H10 2H10 3H10 
CONECT      C11    4 C2  1H11 2H11 3H11 
CONECT      C12    4 C1   C13 1H12 2H12 
CONECT      C13    4 C12  C14  O2   H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C2   C14  C16  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
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   C22  C21  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  N1   O1  
CONECT      C25    4 N1   C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  N2  1H27 2H27 
CONECT      C28    4 N2  1H28 2H28 3H28 
CONECT      C29    4 N2  1H29 2H29 3H29 
CONECT      C30    4 N2   C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  S   1H32 2H32 
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      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    1 S   
CONECT      S      4 C32  O1S  O2S  O3S 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      HN1    1 N1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    CPS            100
HETSYN     CPS CHAPS
HETNAM     CPS 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-
HETNAM   2 CPS PROPANESULFONATE
FORMUL      CPS    C32 H58 N2 O7 S1

RESIDUE   CPT      9
CONECT     PT1     2 N1   N2  
CONECT      N1     4PT1  1H1  2H1  3H1  
CONECT      N2     4PT1  1H2  2H2  3H2  
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     3H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     3H2     1 N2  
END
HET    CPT              9
HETSYN     CPT CIS-DIAMMINE-PLATINUM(II)
HETNAM     CPT CIS-PLATINUM-(NH3)2
FORMUL      CPT    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      H72    1 C7  
CONECT      H71    1 C7  
CONECT      H82    1 C8  
CONECT      H81    1 C8  
CONECT      H92    1 C9  
CONECT      H91    1 C9  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H11    1 C11 
CONECT     H121    1 C12 
CONECT     H122    1 C12 
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 
END
HET    CPU             43
HETNAM     CPU N-CYCLOHEXYL-N'-(PROPYL)PHENYL UREA
FORMUL      CPU    C16 H24 N2 O1

RESIDUE   CPV     48
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HZ  2HZ  
CONECT      CH     4 CA   CB1  OH   HH  
CONECT      OH     2 CH   HO  
CONECT      CB1    4 CH   CA* 1HB1 2HB1 
CONECT      CA*    4 CB1  C    CB*  HA* 
CONECT      CB*    4 CA*  CG1  CG2  HB* 
CONECT      CG1    4 CB* 1HG1 2HG1 3HG1 
CONECT      CG2    4 CB* 1HG2 2HG2 3HG2 
CONECT      C      3 CA*  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT      HH     1 CH  
CONECT      HO     1 OH  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA*    1 CA* 
CONECT      HB*    1 CB* 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
END
HET    CPV             48
HETNAM     CPV 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC
HETNAM   2 CPV ACID
FORMUL      CPV    C15 H29 N1 O3

RESIDUE   CPW     30
CONECT      C1     4 C9  1H1  2H1   N1  
CONECT      N1     3 C1   C2   C3  
CONECT      C2     3 N1   O1   N2  
CONECT      N2     3 C2   HN2  C5  
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  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C4   C7  1H8  2H8  
CONECT      C9     4 C1   C10  H9   N3  
CONECT      C10    3 C9   O3   O4  
CONECT      O3     2 C10  HO3 
CONECT      O4     1 C10 
CONECT      N3     3 C9  1HN3 2HN3 
xxCONECT      HO3    1 O3  
CONECT      H9     1 C9  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN2    1 N2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    CPW             30
HETNAM     CPW (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-
HETNAM   2 CPW CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID
FORMUL      CPW    C10 H13 N3 O4

RESIDUE   CPX     70
CONECT      O27    1 C26 
CONECT      C17    4 C16  C12 1H17 2H17 
CONECT      C16    4 C17  C12 1H16 2H16 
CONECT      C12    4 C17  C16  C10  H12 
CONECT      C26    3 O27  N3   N4  
CONECT      N4     3 C26  C29  HN4 
CONECT      C29    4 N4   C28  C30  H29 
CONECT      C30    4 C29  C32 1H30 2H30 
CONECT      C32    4 C30  C31 1H32 2H32 
CONECT      C31    4 C32  C28 1H31 2H31 
CONECT      C28    4 C29  C31 1H28 2H28 
CONECT      N3     3 C26  C13  HN3 
CONECT      C13    4 N3   C19  C14  H13 
CONECT      C19    4 C13  C22  C18  H19 
CONECT      C22    4 C19 1H22 2H22 3H22 
CONECT      C18    4 C19 1H18 2H18 3H18 
CONECT      C14    3 C13  O15  N2  
CONECT      O15    1 C14 
CONECT      N2     3 C14  C7   C6  
CONECT      C6     4 N2   C8   C25  H6  
CONECT      C8     4 C6   C9   N1   H8  
CONECT      C9     4 C8   C7  1H9  2H9  
CONECT      C7     4 N2   C9  1H7  2H7  
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 1H23 2H23 
CONECT      C21    4 C23  C20 1H21 2H21 
CONECT      C20    4 C25  C21 1H20 2H20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H13    1 C13 
CONECT      HN3    1 N3  
CONECT      HN4    1 N4  
CONECT      H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H6     1 C6  
CONECT      H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
END
HET    CPX             70
HETNAM     CPX N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]
HETNAM   2 CPX AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)
HETNAM   3 CPX PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE
FORMUL      CPX    C24 H38 N4 O4

RESIDUE   CPY     43
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HCZ 2HCZ 
CONECT      CH     4 CA   OH   CM   HH  
CONECT      OH     2 CH   HO  
CONECT      CM     4 CH   N1  1HM  2HM  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HCZ    1 CZ  
CONECT     2HCZ    1 CZ  
CONECT      HH     1 CH  
CONECT      HO     1 OH  
CONECT     1HM     1 CM  
CONECT     2HM     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)-
HETNAM   2 CPY ONE
FORMUL      CPY    C15 H24 N2 O2

RESIDUE   CPZ     19
CONECT      C11    3 C6   C10  H11 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10 CL    C8  
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      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
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 N2 CL1

RESIDUE   CQA     47
CONECT      C1     3 C6  CL    C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   N1   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   N2   C8  
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   C15  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  O   
CONECT      C14    3 C13  C16  C15 
CONECT      C15    3 C10  C14  H15 
CONECT      O      2 C13  HO  
CONECT      C16    4 C14  N3  1H16 2H16 
CONECT      N3     3 C16  C17  C19 
CONECT      C17    4 N3   C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    4 N3   C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H15    1 C15 
CONECT      HN2    1 N2  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      HO     1 O   
END
HET    CQA             47
HETSYN     CQA AMODIAQUINE, FLAVOQUINE
HETNAM     CQA 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)
HETNAM   2 CQA METHYL]PHENOL
FORMUL      CQA    C20 H22 N3 O1 CL1

RESIDUE   CQP     51
CONECT     CL1     1 C2  
CONECT      C2     3CL1   C3   C30 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C29  C6  
CONECT      C6     4 C5   O7  1H6C 2H6C 
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C10  C31  H8  
CONECT      C10    4 C8   N10 1H10 2H10 
CONECT      N10    3 C10  C13  H10 
CONECT      C13    4 N10  C14  C31  H13 
CONECT      C14    4 C13  N15 1H14 2H14 
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 1H31 2H31 
CONECT      C30    3 C2   C29  H30 
CONECT      H3     1 C3  
CONECT      H30    1 C30 
CONECT      H4     1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H29    1 C29 
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H10    1 N10 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    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 
END
HET    CQP             51
HETNAM     CQP (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-
HETNAM   2 CQP YLMETHANESULFONYL)ISOQUINOLINE
FORMUL      CQP    C21 H22 N3 O3 CL1 S1

RESIDUE   CQR     33
CONECT      N      3 CA1 1HN  2HN  
CONECT      CA1    4 N    C1  1HA1 2HA1 
CONECT      C1     3 CA1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      N3     3 C1   C2   CA3 
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3   C   1HA3 2HA3 
CONECT      CB2    3 CA2  CG2  HB2 
CONECT      CG2    3 CB2  CD2  CD1 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT      HB2    1 CB2 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HOH    1 OH  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HXT    1 OXT 
END
HET    CQR             33
HETSYN     CQR CHROMOPHORE (GLY-TYR-GLY)
HETNAM     CQR [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-
HETNAM   2 CQR 4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      CQR    C13 H13 N3 O4

RESIDUE   CR       1
CONECT     CR      0
END
HET    CR               1
HETNAM     CR  CHROMIUM ION
FORMUL      CR     CR1 3+

RESIDUE   CR0     40
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  HA1  C1  
CONECT      CB1    4 CA1  OG1  HB1  CG1 
CONECT      CG1    4 CB1 1HG1 2HG1 3HG1 
CONECT      OG1    2 CB1  HG1 
CONECT      C1     4 CA1  OE1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      N3     3 C1   C2   CA3 
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3  1HA3 2HA3  C3  
CONECT      C3     3 CA3  H3   O3  
CONECT      O3     1 C3  
CONECT      CB2    4 CA2 1HB2 2HB2  CG2 
CONECT      CG2    4 CB2  HG2  CD1  CD2 
CONECT      CD1    4 CG2 1HD1 2HD1 3HD1 
CONECT      CD2    4 CG2 1HD2 2HD2 3HD2 
CONECT      OE1    2 C1   HE1 
CONECT      HG1    1 OG1 
CONECT      HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HE1    1 OE1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H3     1 C3  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
END
HET    CR0             40
HETSYN     CR0 1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-
HETSYN   2 CR0 ETHANOL)-4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE;
HETSYN   3 CR0 CHROMOPHORE (THR-LEU-GLY)
HETNAM     CR0 [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-
HETNAM   2 CR0 OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE
FORMUL      CR0    C12 H21 N3 O4

RESIDUE   CR1     31
CONECT      C2     4 O2   C1   C3  1H2  
CONECT      O2     2 C2  H1O2 
CONECT      C4     4 C5   C3   O4  1H4  
CONECT      C5     4 C4   C6   O5  1H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C1     4 C2   O5   N2  1H1  
CONECT      C3     4 C2   C4   O3  1H3  
CONECT      O3     2 C3  H1O3 
CONECT      O4     2 C4  H1O4 
CONECT      O5     2 C5   C1  
CONECT      N2     3 C1   C7  H1N2 
CONECT      O6     2 C6  H1O6 
CONECT      C7     3 N2   O7   O8  
CONECT      O7     1 C7  
CONECT      C8     4 O8  1H8  2H8  3H8  
CONECT      O8     2 C7   C8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H1     1 C1  
CONECT     H1N2    1 N2  
CONECT     H1O2    1 O2  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     H1O3    1 O3  
CONECT     1H4     1 C4  
CONECT     H1O4    1 O4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     H1O6    1 O6  
END
HET    CR1             31
HETNAM     CR1 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE
FORMUL      CR1    C8 H15 N1 O7

RESIDUE   CR2     32
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   HA1  HB1 
CONECT      C1     3 CA1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      N3     3 C1   C2   CA3 
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   HC3 
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   HH  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
CONECT      HB1    1 CA1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HC3    1 C3  
CONECT      HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HH     1 OH  
END
HET    CR2             32
HETSYN     CR2 CHROMOPHORE (GLY-TYR-GLY)
HETNAM     CR2 [2-(METHYLENEAMINE)-4-(4-HYDROXY-BENZYLIDINE) -5-OXO-
HETNAM   2 CR2 4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETALDEHYDE
FORMUL      CR2    C13 H13 N3 O3

RESIDUE   CR3     46
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      CN4    3 C5  HCN4  C8  
CONECT      C8     3 N3   CN4  C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  O5'  C6' 
CONECT      O5'    2 C5' C2'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT     C1''    4C2'' C5''  H1A  H1B 
CONECT     C2''    4 O5' C1'' C3''  H2A 
CONECT     C3''    4C2'' C4''  H3A  H3B 
CONECT     C4''    4C3'' C5''  H4A  H4B 
CONECT     C5''    4C1'' C4''  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      H2A    1C2'' 
CONECT      H3A    1C3'' 
CONECT      H3B    1C3'' 
CONECT      H4A    1C4'' 
CONECT      H4B    1C4'' 
CONECT      H5A    1C5'' 
CONECT      H5B    1C5'' 
CONECT      H1A    1C1'' 
CONECT      H1B    1C1'' 
END
HET    CR3             46
HETSYN     CR3 CRA_10433
HETNAM     CR3 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-
HETNAM   2 CR3 (CYCLOPENTYLOXY)BENZENOLATE
FORMUL      CR3    C20 H21 N3 O2

RESIDUE   CR4     31
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   HC2  C3  
CONECT      C3     3 C2   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
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}
HETNAM   2 CR4 BENZENOLATE
FORMUL      CR4    C14 H12 N4 O1

RESIDUE   CR5     25
CONECT      N      31HN  2HN   CA1 
CONECT      CA1    4 N    C1  1HA1 2HA1 
CONECT      C1     4 CA1  N3   N2   O4  
CONECT      N2     3 C1   HN2  CA2 
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  1HA3 2HA3  C   
CONECT      C      4 CA3  H3   O3   OXT 
CONECT      O3     1 C   
CONECT      O4     2 C1   HO4 
CONECT      O5     1 CA2 
CONECT      OXT    2 C    HXT 
CONECT      HO2    1 O2  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H3     1 C   
CONECT      HO4    1 O4  
CONECT      HN2    1 N2  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HXT    1 OXT 
END
HET    CR5             25
HETNAM     CR5 (2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-
HETNAM   2 CR5 OXOETHYL)-2,5-DIHYDRO-1H-IMIDAZOL-3-IUM
FORMUL      CR5    C6 H11 N3 O5

RESIDUE   CR6     34
CONECT      N1     3 C9  H1N1 H2N1 
CONECT      C2     4 O2   C1   C3  1H2  
CONECT      O2     2 C2  H1O2 
CONECT      C4     4 C5   C3   O4  1H4  
CONECT      C5     4 C4   C6   O5  1H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C1     4 C2   O5   N2   C9  
CONECT      C3     4 C2   C4   O3  1H3  
CONECT      O3     2 C3  H1O3 
CONECT      O4     2 C4  H1O4 
CONECT      O5     2 C5   C1  
CONECT      N2     3 C1   C7  H1N2 
CONECT      O6     2 C6  H1O6 
CONECT      C7     3 N2   O7   C8  
CONECT      O7     1 C7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     3 N1   C1   O9  
CONECT      O9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     H1N1    1 N1  
CONECT     H2N1    1 N1  
CONECT     H1N2    1 N2  
CONECT     H1O2    1 O2  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     H1O3    1 O3  
CONECT     1H4     1 C4  
CONECT     H1O4    1 O4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     H1O6    1 O6  
END
HET    CR6             34
HETNAM     CR6 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-
HETNAM   2 CR6 HEPTULOPYRANOSONAMIDE
FORMUL      CR6    C9 H16 N2 O7

RESIDUE   CR7     47
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD  1HG1 2HG1 
CONECT      C1     3 CA1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      N3     3 C1   C2   CA3 
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O1   O3  
CONECT      O3     1 C3  
CONECT      CB2    3 CA2  CG2  HB2 
CONECT      CG2    3 CB2  CD2  CD1 
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  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HNZ 2HNZ 
CONECT      O1     2 C3   HO1 
CONECT     1HNZ    1 NZ  
CONECT     2HNZ    1 NZ  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HB2    1 CB2 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HOH    1 OH  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO1    1 O1  
END
HET    CR7             47
HETSYN     CR7 CHROMOPHORE (LYS-TYR-GLY)
HETNAM     CR7 [(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4-
HETNAM   2 CR7 HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-
HETNAM   3 CR7 YL]ACETIC ACID
FORMUL      CR7    C17 H22 N4 O4

RESIDUE   CR8     42
CONECT      C1     3 C2   O3   C4  
CONECT      C2     3 C1   C6   H2  
CONECT      C4     3 C1   H4   C5  
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  H10  N22 
CONECT      O3     1 C1  
CONECT      N11    2 C10  C23 
CONECT      C12    3 C9   N13  O25 
CONECT      N13    3 C12  C17  C14 
CONECT      C14    3 N13  N15  C16 
CONECT      N15    2 C9   C14 
CONECT      C20    4 C16 1H20 2H20  C21 
CONECT      C21    3 C20  C23  N22 
CONECT      N22    3 C10  C21  H22 
CONECT      C23    3 N11  C21  H23 
CONECT      O25    1 C12 
CONECT      N      3 C16 1H   2H   
CONECT      C16    4 C14  C20  N    H16 
CONECT      C      3 O19  OXT  C17 
CONECT      C17    4 N13  C   1H17 2H17 
CONECT      O19    2 C    H19 
CONECT      OXT    1 C   
CONECT      H19    1 O19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H16    1 C16 
CONECT     1H      1 N   
CONECT     2H      1 N   
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H23    1 C23 
CONECT      H10    1 C10 
CONECT      H22    1 N22 
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
END
HET    CR8             42
HETSYN     CR8 CHROMOPHORE (HIS-TYR-GLY)
HETNAM     CR8 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-
HETNAM   2 CR8 (CARBOXYMETHYL)-4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)
HETNAM   3 CR8 METHYL]-1H-IMIDAZOL-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   HC3  C4  
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   HN3  C8  
CONECT      N4     2 C5   C8  
CONECT      C8     3 N3   N4   C1' 
CONECT      C1'    3 C8   C2'  C6' 
CONECT      C2'    3 C1' HC2'  C3' 
CONECT      C3'    3 C2' HC3'  C4' 
CONECT      C4'    3 C3' HC4'  C5' 
CONECT      C5'    3 C4'  C6'  O5' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    1 C6' 
CONECT      O5'    2 C5' C6'' 
CONECT     C1''    4C2'' C6''  C1A  H1B 
CONECT     C2''    4C1'' C3''  H2A  H2B 
CONECT     C3''    4C2'' C4''  H3A  H3B 
CONECT     C4''    4C3'' C5''  H4A  H4B 
CONECT     C5''    4C4'' C6''  H5A  H5B 
CONECT     C6''    4 O5' C1'' C5'' H6'' 
CONECT      C1A    4C1'' 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     H6''    1C6'' 
CONECT     H1AA    1 C1A 
CONECT     H1AB    1 C1A 
CONECT     H1AC    1 C1A 
CONECT      H1B    1C1'' 
CONECT      H2A    1C2'' 
CONECT      H2B    1C2'' 
CONECT      H3A    1C3'' 
CONECT      H3B    1C3'' 
CONECT      H4A    1C4'' 
CONECT      H4B    1C4'' 
CONECT      H5A    1C5'' 
CONECT      H5B    1C5'' 
END
HET    CR9             51
HETSYN     CR9 CRA_11092
HETNAM     CR9 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-
HETNAM   2 CR9 YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE
FORMUL      CR9    C21 H23 N4 O2 F1

RESIDUE   CRA     35
CONECT      N1     3 C9  H1N1 H2N1 
CONECT      C2     4 O2   C1   C3  1H2  
CONECT      O2     2 C2  H1O2 
CONECT      C4     4 C5   C3   O4  1H4  
CONECT      C5     4 C4   C6   O5  1H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C1     4 C2   O5   N2   C9  
CONECT      C3     4 C2   C4   O3  1H3  
CONECT      O3     2 C3  H1O3 
CONECT      O4     2 C4  H1O4 
CONECT      O5     2 C5   C1  
CONECT      N2     3 C1   C7  H1N2 
CONECT      O6     2 C6  H1O6 
CONECT      C7     3 N2   O7   O8  
CONECT      O7     1 C7  
CONECT      C8     4 O8  1H8  2H8  3H8  
CONECT      O8     2 C7   C8  
CONECT      C9     3 N1   C1   O9  
CONECT      O9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     H1N1    1 N1  
CONECT     H2N1    1 N1  
CONECT     H1N2    1 N2  
CONECT     H1O2    1 O2  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     H1O3    1 O3  
CONECT     1H4     1 C4  
CONECT     H1O4    1 O4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     H1O6    1 O6  
END
HET    CRA             35
HETNAM     CRA 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-
HETNAM   2 CRA HEPTULOPYRANOSONAMIDE
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  1H3  2H3  
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  1H7  2H7  
CONECT      C8     4 C2   C6  1H8  2H8  
CONECT      P1     4 C7   O91  O92  O93 
CONECT      O91    1 P1  
CONECT      O92    2 P1  2HOP 
CONECT      O93    2 P1  3HOP 
CONECT      HOB    1 O11 
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT     2HOP    1 O92 
xxCONECT     3HOP    1 O93 
END
HET    CRB             32
HETSYN     CRB CARBAPHOSPHONATE
HETNAM     CRB [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-
HETNAM   2 CRB 1,3,4-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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    CRC             32
HETNAM     CRC CAPRIC ACID
FORMUL      CRC    C10 H20 O2

RESIDUE   CRD     11
CONECT      CC1    4 CC2 1HC1 2HC1 3HC1 
CONECT      CC2    3 CC1  CC3  HC2 
CONECT      CC3    3 CC2  CC4  HC3 
CONECT      CC4    3 CC3  OC1  HC4 
CONECT      OC1    1 CC4 
CONECT     1HC1    1 CC1 
CONECT     2HC1    1 CC1 
CONECT     3HC1    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 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     3 C3   C6  1H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   C10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    3 C8   C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C1   C11  C13  H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    3 C13 1H15 2H15 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    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     42
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1  OG1  HB1 
CONECT      CG1    4 CB1 1HG1 2HG1 3HG1 
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  1HA3 2HA3 
CONECT      C3     3 CA3  O3   H3  
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      H3     1 C3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT      HOG    1 OG1 
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      HB1    1 CB1 
END
HET    CRF             42
HETNAM     CRF [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(1H-INDOL-3-
HETNAM   2 CRF YLMETHYLENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-
HETNAM   3 CRF ACETALDEHYDE
FORMUL      CRF    C17 H18 N4 O3

RESIDUE   CRG     36
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1  OG1  HB1 
CONECT      CG1    4 CB1 1HG1 2HG1 3HG1 
CONECT      OG1    2 CB1 OHG1 
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  1HA3 2HA3 
CONECT      C3     3 CA3  O3   O4  
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      O4     2 C3   HO4 
CONECT      HE1    1 CE1 
CONECT      HE2    1 NE2 
CONECT      HD2    1 CD2 
CONECT      HB2    1 CB2 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     OHG1    1 OG1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO4    1 O4  
END
HET    CRG             36
HETNAM     CRG [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-
HETNAM   2 CRG YLMETHYLENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC
HETNAM   3 CRG ACID
FORMUL      CRG    C12 H15 N5 O4

RESIDUE   CRH     52
CONECT      C1     3 C2   C13  O1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C1*  H3  
CONECT      C4     4 C3   C14 1H4  2H4  
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  1H15 2H15 3H15 
CONECT      O1     1 C1  
CONECT      O8     2 C8   HO8 
CONECT      O9     2 C9   HO9 
CONECT      C1*    4 C3   C2*  H1*  O1* 
CONECT      C2*    3 C1*  O2*  C3* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  C4M  O4*  H4* 
CONECT      C1M    4 O1* 1H1* 2H1* 3H1* 
CONECT      C4M    4 C4* 1H4* 2H4* 3H4* 
CONECT      O1*    2 C1*  C1M 
CONECT      O2*    1 C2* 
CONECT      O3*    2 C3*  HO3 
CONECT      O4*    2 C4*  HO4 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H1*    1 C1M 
CONECT     2H1*    1 C1M 
CONECT     3H1*    1 C1M 
CONECT     1H4*    1 C4M 
CONECT     2H4*    1 C4M 
CONECT     3H4*    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-
HETNAM   2 CRH DIHYDROXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE
FORMUL      CRH    C21 H24 O7

RESIDUE   CRI     54
CONECT      N      3 HN   OH   C   
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  H32  C33 
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      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      H41    1 C38 
CONECT      H42    1 C39 
CONECT      H43    1 C35 
CONECT      H44    1 C36 
CONECT      H46    1 C45 
CONECT      H47    1 C45 
CONECT      H48    1 C45 
CONECT      HO1    1 OH  
END
HET    CRI             54
HETNAM     CRI 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC
HETNAM   2 CRI ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE
FORMUL      CRI    C24 H23 N3 O4

RESIDUE   CRJ     55
CONECT      C2     3 F7   C3   C1  
CONECT      C4     3 C3   C5   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   C13  C12  H11 
CONECT      C12    3 C11  O17  N16 
CONECT      C13    4 C11  S14 1H13 2H13 
CONECT      S14    4 C13  C15  O28  O27 
CONECT      C15    4 S14  C18 1H15 2H15 
CONECT      N16    3 C12  C24 HN16 
CONECT      O17    1 C12 
CONECT      C18    4 C15  C19  N22  H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    3 C20  N22  O23 
CONECT      N22    3 C18  C21 HN22 
CONECT      O23    1 C21 
CONECT      C24    4 N16  C32  C25  C26 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C24  C25 1H26 2H26 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     HN16    1 N16 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     HN22    1 N22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
END
HET    CRJ             55
HETSYN     CRJ N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-
HETSYN   2 CRJ YLMETHANESULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-
HETSYN   3 CRJ PHENYL)-ETHYLAMINO]-PROPIONAMIDE
HETNAM     CRJ N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]
HETNAM   2 CRJ METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-
HETNAM   3 CRJ FLUOROPHENYL)ETHYL]-L-ALANINAMIDE
FORMUL      CRJ    C20 H22 N4 O4 F4 S1

RESIDUE   CRK     38
CONECT      C1     3 CA1  N2   N3  
CONECT      C2     3 CA2  O2   N3  
CONECT      C3     3 CA3  O3   H3  
CONECT      CA1    3 C1   CB   O1  
CONECT      CA2    3 C2   N2   CB2 
CONECT      CA3    4 C3   N3  1HA3 2HA3 
CONECT      CB     4 CA1  CG  1HB  2HB  
CONECT      CB2    3 CA2  CG2  HB2 
CONECT      CD2    3 CE2  CG2  HD2 
CONECT      CD1    3 CG2  CE1  HD1 
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CG     4 CB   SD  1HG  2HG  
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     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H3     1 C3  
END
HET    CRK             38
HETNAM     CRK 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-
HETNAM   2 CRK OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}
HETNAM   3 CRK BENZENOLATE
FORMUL      CRK    C16 H15 N2 O4 S1

RESIDUE   CRL     58
CONECT      N1     3 HN1  C1   C6  
CONECT      C1     3 N1   O1   N2  
CONECT      O1     1 C1  
CONECT      N2     3 C1   C2   C5  
CONECT      C2     4 N2  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   O2  
CONECT      O2     2 C3   C4  
CONECT      C4     4 O2  1H4  2H4   C5  
CONECT      C5     4 N2   C4  1H5  2H5  
CONECT      C6     4 N1   H6   C7   C14 
CONECT      C7     3 C6   O3   N3  
CONECT      O3     1 C7  
CONECT      N3     3 C7   HN3  C8  
CONECT      C8     4 N3   C9   C10  C13 
CONECT      C9     2 C8   N4  
CONECT      N4     1 C9  
CONECT      C10    4 C8  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  S1  
CONECT      S1     4 C11  O4   O5   C12 
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      C12    4 S1  1H12 2H12  C13 
CONECT      C13    4 C8   C12 1H13 2H13 
CONECT      C14    4 C6  1H14 2H14 SI1  
CONECT     SI1     4 C14  C15  C16  C17 
CONECT      C15    4SI1  1H15 2H15 3H15 
CONECT      C16    4SI1  1H16 2H16 3H16 
CONECT      C17    4SI1  1H17 2H17 3H17 
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    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}
HETNAM   3 CRL MORPHOLINE-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 1H17 2H17 
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 1H25 2H25 
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
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  
xxCONECT      H28    1 O28 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H1     1 N1  
CONECT      H3     1 N3  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 O19 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 O21 
CONECT      H22    1 C22 
CONECT      H23    1 O23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 O26 
END
HET    CRM             45
HETSYN     CRM CARBOXYETHYLLUMAZINE
HETNAM     CRM 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-
HETNAM   2 CRM TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID
FORMUL      CRM    C14 H18 N4 O9

RESIDUE   CRN     18
CONECT      O9     2 HO9  C7  
CONECT      C7     3 O9   O8   C5  
CONECT      O8     1 C7  
CONECT      C5     4 C7  1H5  2H5   N1  
CONECT      N1     3 C5   C2   C4  
CONECT      C4     4 N1  1H4  2H4  3H4  
CONECT      C2     3 N1   N6   N3  
CONECT      N6     2 C2   HN6 
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      HO9    1 O9  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN6    1 N6  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    CRN             18
HETSYN     CRN CREATINE
HETNAM     CRN N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE
FORMUL      CRN    C4 H9 N3 O2

RESIDUE   CRO     39
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1  OG1  HB1 
CONECT      CG1    4 CB1 1HG1 2HG1 3HG1 
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   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   HC3 
CONECT      O3     1 C3  
CONECT      CB2    3 CA2  CG2  HB2 
CONECT      CG2    3 CB2  CD2  CD1 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
CONECT      HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT      HOG    1 OG1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HC3    1 C3  
CONECT      HB2    1 CB2 
CONECT      HD2    1 CD2 
CONECT      HD1    1 CD1 
CONECT      HE2    1 CE2 
CONECT      HE1    1 CE1 
CONECT      HH     1 OH  
END
HET    CRO             39
HETSYN     CRO PEPTIDE DERIVED CHROMOPHORE
HETNAM     CRO [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-HYDROXY-
HETNAM   2 CRO BENZYLIDINE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-
HETNAM   3 CRO ACETALDEHYDE
FORMUL      CRO    C15 H17 N3 O4

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'    3CL0   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' 1H8' 2H8' 3H8' 
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  1H4  2H4  3H4  
CONECT      C5     4 C1   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
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     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT      HN     1 N   
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    CRP             38
HETSYN     CRP CARPROPAMID
HETNAM     CRP ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)
HETNAM   2 CRP ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE
FORMUL      CRP    C15 H18 N1 O1 CL3

RESIDUE   CRQ     41
CONECT      N      2 CA1  HN1 
CONECT      CA1    3 N    CB1  C1  
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD3 1HG1 2HG1 
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   1HA3 2HA3 
CONECT      CB2    3 CA2  CG2 1HB  
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 1HE1 2HE1 
CONECT      OXT    2 C    HXT 
CONECT      HH     1 OH  
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT     1HB     1 CB2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HXT    1 OXT 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HE1    1 NE1 
CONECT     2HE1    1 NE1 
CONECT      HN1    1 N   
END
HET    CRQ             41
HETSYN     CRQ CHROMOPHORE (GLN-TYR-GLY)
HETNAM     CRQ [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-
HETNAM   2 CRQ BENZYLIDENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC
HETNAM   3 CRQ ACID
FORMUL      CRQ    C16 H16 N4 O5

RESIDUE   CRS     16
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C7   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C3  1H7  2H7  3H7  
CONECT      O1     2 C1   HO1 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     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  1H1M 2H1M 3H1M 
CONECT      O1     2 C1M  C1  
CONECT      C1     4 O1   C2   C3   C4  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      C4     4 C1   C5  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
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 1H13 2H13 3H13 
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 1H18 2H18 3H18 
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 1H24 2H24 3H24 
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 1H29 2H29 3H29 
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 1H34 2H34 3H34 
CONECT      C35    3 C33  C36  H35 
CONECT      C36    3 C35  C37  H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39  C40  O2  
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      O2     2 C38  C2M 
CONECT      C2M    4 O2  1H2M 2H2M 3H2M 
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    1 C1M 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    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  CG1  OE2 
CONECT      OE2    2 CD3 1HE2 
CONECT      CG1    4 CD3  CB1 1HG1 2HG1 
CONECT      CB1    4 CG1  CA1 1HB1 2HB1 
CONECT      CA1    3 CB1  C1   N   
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  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C1   C2   CA3 
CONECT      CA3    4 N3   C   1HA3 2HA3 
CONECT      C      3 CA3  OXT  O   
CONECT      O      1 C   
CONECT      CB2    3 CA2 1HB   CG2 
CONECT      CG2    3 CB2  CD2  CD1 
CONECT      CD1    3 CG2  CE1  HD1 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   HH  
CONECT      CE2    3 CZ   CD2  HE2 
CONECT      CD2    3 CG2  CE2  HD2 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HN1    1 N   
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HE2    1 OE2 
CONECT     1HB     1 CB2 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HH     1 OH  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    CRU             40
HETSYN     CRU CHROMOPHORE (GLU-TYR-GLY)
HETNAM     CRU 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-
HETNAM   2 CRU OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID
FORMUL      CRU    C16 H15 N3 O6

RESIDUE   CRV     59
CONECT      C1     4 F6   C2   F7   F5  
CONECT      C2     4 C1   C4   N3   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   O14  N13 
CONECT      C10    4 C8   S11 1H10 2H10 
CONECT      S11    4 C10  C12  O32  O33 
CONECT      C12    4 S11  C26 1H12 2H12 
CONECT      N13    3 C9   C15 HN13 
CONECT      O14    1 C9  
CONECT      C15    4 N13  C19  C18  C16 
CONECT      N17    3 C16 1H17 2H17 
CONECT      C18    4 C15  C19 1H18 2H18 
CONECT      C19    4 C15  C18 1H19 2H19 
CONECT      C20    3 C4   C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  O25  C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C4   C23  H24 
CONECT      O25    2 C22 HO25 
CONECT      C26    3 C12  C31  C27 
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 1H16 2H16 
CONECT      H2     1 C2  
CONECT      HN3    1 N3  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     HN13    1 N13 
CONECT     1H17    1 N17 
CONECT     2H17    1 N17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    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     1H16    1 C16 
CONECT     2H16    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-
HETNAM   3 CRV ALANINAMIDE
FORMUL      CRV    C22 H26 N3 O4 F3 S1

RESIDUE   CRW     25
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1 1HB1 2HB1 3HB1 
CONECT      C1     3 CA1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      N3     3 C1   C2   CA3 
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   OXT 
CONECT      O3     1 C3  
CONECT      CB2    3 CA2 1HB2 2HB2 
CONECT      OXT    2 C3   HXT 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      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-
HETNAM   2 CRW IMIDAZOL-1-YL]ACETIC ACID
FORMUL      CRW    C8 H11 N3 O3

RESIDUE   CRX     28
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1 1HB1 2HB1 3HB1 
CONECT      C1     4 CA1  O1   N2   N3  
CONECT      N2     3 C1   CA2  HN2 
CONECT      N3     3 C1   C2   CA3 
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   OXT 
CONECT      O3     1 C3  
CONECT      CB2    3 CA2 1HB2 2HB2 
CONECT      O1     2 C1   HO1 
CONECT      OXT    2 C3   HXT 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HO1    1 O1  
CONECT      HN2    1 N2  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HXT    1 OXT 
END
HET    CRX             28
HETSYN     CRX CHROMOPHORE (ALA-SER-GLY)
HETNAM     CRX [2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-
HETNAM   2 CRX OXOIMIDAZOLIDIN-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  1H1  2H1  
CONECT      C2     4 O2   C1   C3  1H2  
CONECT      C3     4 O3   C2  1H3  2H3  
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
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 H19  C1  
CONECT      C1     3 O19  O18  C2  
CONECT      O18    1 C1  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   N5  
CONECT      N5     3 C4   C9   C6  
CONECT      C6     3 N5   C17  C7  
CONECT      C17    3 C6   C16  H17 
CONECT      C7     3 C6   C8   C14 
CONECT      C14    3 C7   H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C17  C15  H16 
CONECT      C8     3 C7   C13  C9  
CONECT      C9     3 N5   C8   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C13    3 C8   C12  H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C10  C12  H11 
CONECT      H19    1 O19 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
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 
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
CONECT     CS      0
END
HET    CS               1
HETNAM     CS  CESIUM ION
FORMUL      CS     CS1 1+

RESIDUE   CS3     29
CONECT      O      2 C    HO  
CONECT      C      3 O    OXT  CA  
CONECT      CA     4 C    CB   N    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   C1H 
CONECT      C1H    4 SG   C1I 1H1H 2H1H 
CONECT      C1I    4 C1H  C1L 1H1I 2H1I 
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      OXT    1 C   
CONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H1H    1 C1H 
CONECT     2H1H    1 C1H 
CONECT     1H1I    1 C1I 
CONECT     2H1I    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)
HETSYN   2 CS3 PROPANOIC ACID
HETNAM     CS3 S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE
FORMUL      CS3    C10 H13 N1 O3 S2

RESIDUE   CS4     32
CONECT      O      2 C    HO  
CONECT      C      3 O    CA   OXT 
CONECT      CA     4 C    CB   N    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   C1J 
CONECT      C1J    4 SG   C1K 1H1J 2H1J 
CONECT      C1K    4 C1J  C1N 1H1K 2H1K 
CONECT      C1N    3 C1K  C1Q  O1C 
CONECT      O1C    1 C1N 
CONECT      C1Q    3 C1N  C1H  C1I 
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      OXT    1 C   
CONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H1J    1 C1J 
CONECT     2H1J    1 C1J 
CONECT     1H1K    1 C1K 
CONECT     2H1K    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)
HETSYN   2 CS4 PROPANOIC ACID
HETNAM     CS4 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE
FORMUL      CS4    C12 H13 N1 O3 CL2 S1

RESIDUE   CS8    105
CONECT     PO10    2 H10 PC10 
CONECT     PC10    4PO10  H1  PC9  PC11 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9   HN8 PC7  
CONECT     PC7     4PN8  1H7  2H7  PC6  
CONECT     PC6     4PC7  1H6  2H6  PC5  
CONECT     PC5     3PC6  PO5  PN4  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5   HN4 PC3  
CONECT     PC3     4PN4  1H3  2H3  PC2  
CONECT     PC2     4PC3  1H2  2H2  PS1  
CONECT     PS1     2PC2   C1* 
CONECT      C1*    3PS1   O1*  C2* 
CONECT      O1*    1 C1* 
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    2 C2*  C4* 
CONECT      C4*    4 C3* 1H4* 2H4*  C5* 
CONECT      C5*    4 C4* 1H5* 2H5*  C6* 
CONECT      C6*    4 C5* 1H6* 2H6*  C7* 
CONECT      C7*    4 C6* 1H7* 2H7*  C8* 
CONECT      C8*    4 C7* 1H8* 2H8* 3H8* 
CONECT     PC11    4PC10 PC13 PC14 PC12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC12    4PC11 1H12 2H12 AO6  
CONECT     AO6     2PC12 AP2  
CONECT     AP2     4AO6  AO4  AO5  AO3  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2   HO5 
CONECT     AO3     2AP2  AP1  
CONECT     AP1     4AO3  AO1  AO2  AO5* 
CONECT     AO1     1AP1  
CONECT     AO2     2AP1   HO2 
CONECT     AO5*    2AP1  AC5* 
CONECT     AC5*    4AO5* 1H1  2H1  AC4* 
CONECT     AC4*    4AC5*  H4* AO4* AC3* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC1*    4AO4*  H1* AN9  AC2* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9   H8  AN7  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN1  AN6  
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1   H2  AN3  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AC2*    4AC1*  H2* AO2* AC3* 
CONECT     AO2*    2AC2*  H3  
CONECT     AC3*    4AC4* AC2*  H3* AO3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3*  HO8 
CONECT     AO9     2AP3*  HO9 
CONECT      H10    1PO10 
CONECT      H1     1PC10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     3H8*    1 C8* 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
xxCONECT      HO5    1AO5  
xxCONECT      HO2    1AO2  
CONECT     1H1     1AC5* 
CONECT     2H1     1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H8     1AC8  
CONECT      H2     1AC2  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H2*    1AC2* 
CONECT      H3     1AO2* 
CONECT      H3*    1AC3* 
xxCONECT      HO8    1AO8  
xxCONECT      HO9    1AO9  
END
HET    CS8            105
HETNAM     CS8 3-THIAOCTANOYL-COENZYME A
FORMUL      CS8    C28 H48 N7 O17 P3 S2

RESIDUE   CSA     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      C      3 CA   O    OXT 
CONECT      SG     2 CB   C3  
CONECT      C3     4 SG   C2  1H3  2H3  
CONECT      C2     3 C3   O4   C1  
CONECT      O4     1 C2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
xxCONECT      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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      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  1H1  2H1  
CONECT      C3     3 C2   C4   C3' 
CONECT      C3'    4 C3  1H3' 2H3'  O1  
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   H10  C11 
CONECT      C11    3 N10  O12  C13 
CONECT      O12    1 C11 
CONECT      C13    4 C11 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15  H16  C18  N17 
CONECT      N17    4 C16 1H17 2H17 3H17 
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  1H20 2H20 3H20 
xxCONECT      H4A    1 O4A 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H1     1 C2  
CONECT     2H1     1 C2  
CONECT      H10    1 N10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
xxCONECT      H20    1 O20 
CONECT     1H17    1 N17 
CONECT     2H17    1 N17 
CONECT     3H17    1 N17 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
END
HET    CSC             50
HETSYN     CSC CEPHALOSPORIN C
HETNAM     CSC 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-
HETNAM   2 CSC BICYCLO[4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-
HETNAM   3 CSC AMMONIUM
FORMUL      CSC    C16 H22 N3 O8 S1

RESIDUE   CSD     16
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 OD2 
xxCONECT      HXT    1 OXT 
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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  SE   1HB  2HB  
CONECT     SE      2 CB   HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HE     1SE   
xxCONECT      HXT    1 OXT 
END
HET    CSE             14
HETNAM     CSE SELENOCYSTEINE
FORMUL      CSE    C3 H7 N1 O2 SE1

RESIDUE   CSF     72
CONECT      C5A    4 C6A  H5A  N5A  C4A 
CONECT      C4A    4 C5A  H4A  O4A  C3A 
CONECT      C2A    4 C1A  O6A  C3A  O1A 
CONECT      O6A    2 C2A  C6A 
CONECT      C6A    4 C5A  O6A  H6A  C7A 
CONECT      C3A    4 C4A  C2A  H3A  F3A 
CONECT      O4A    2 C4A  H4  
CONECT      N5A    3 C5A  H3   C10 
CONECT      C7A    4 C6A  H7A  O7A  C8A 
CONECT      C8A    4 C7A  H8A  O8A  C9A 
CONECT      C9A    4 C8A 1H9A 2H9A  O9A 
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 C1*  C6   C2  
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*  H3*  O3* 
CONECT      C2*    4 C3*  C1*  H2*  O2* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O3*    2 C3*  H3T 
CONECT      O2*    2 C2*  H8  
CONECT      N4     3 C4  1H4  2H4  
CONECT      O2     1 C2  
CONECT      O3A    2 PA   H5  
CONECT      C10    3 N5A  O10  C11 
CONECT      O10    1 C10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      F3A    1 C3A 
xxCONECT      HBA    1 OBA 
CONECT      H6A    1 C6A 
CONECT      H7A    1 C7A 
CONECT      H1     1 O7A 
CONECT      H8A    1 C8A 
CONECT      H2     1 O8A 
CONECT     1H9A    1 C9A 
CONECT     2H9A    1 C9A 
CONECT      H9A    1 O9A 
CONECT      H5A    1 C5A 
CONECT      H3     1 N5A 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H4A    1 C4A 
CONECT      H4     1 O4A 
CONECT      H3A    1 C3A 
xxCONECT      H5     1 O3A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H7     1 C5  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H2*    1 C2* 
CONECT      H8     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
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 N4 O16 F1 P1

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  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C1   C2   CA3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   OXT 
CONECT      O3     1 C3  
CONECT      OXT    2 C3   HXT 
CONECT      CA1    4 C1   CB1  N1   HA1 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CB1    4 CA1  OG2 1HB1 2HB1 
CONECT      OG2    2 CB1  HOG 
CONECT      CB2    4 CA2  CG  1HB2 2HB2 
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     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HXT    1 OXT 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HOG    1 OG2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD2    1 CD2 
CONECT      HE2    1 NE2 
CONECT      HE1    1 CE1 
END
HET    CSH             37
HETNAM     CSH [2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-
HETNAM   2 CSH YLMETHYL)-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID
FORMUL      CSH    C11 H17 N5 O4

RESIDUE   CSI     24
CONECT      NE     3 CD2  CD1  HNE 
CONECT      CD2    3 NE   NH   NG2 
CONECT      CD1    4 NE   CG1 1HCD 2HCD 
CONECT      NH     2 CD2  HNH 
CONECT      CB     4 CG1  NG2  CA   HCB 
CONECT      CG1    4 CD1  CB  1HCG 2HCG 
CONECT      NG2    3 CD2  CB   HNG 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 CB   N    C    HCA 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
CONECT      HCA    1 CA  
CONECT      HCB    1 CB  
CONECT      HNG    1 NG2 
CONECT      HNH    1 NH  
CONECT      HNE    1 NE  
CONECT     1HCD    1 CD1 
CONECT     2HCD    1 CD1 
CONECT     1HCG    1 CG1 
CONECT     2HCG    1 CG1 
END
HET    CSI             24
HETNAM     CSI AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID
FORMUL      CSI    C6 H12 N4 O2

RESIDUE   CSL     38
CONECT      P      4 O5*  O2P  O3P  O1P 
CONECT      O2P    2 P   2HOP 
CONECT      O1P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1HN4 2HN4 
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* 1HA* 2HA* 3HA* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     3HA*    1 CA* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
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   CSN     21
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     2 N1   HO5 
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      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO1    1 O1  
CONECT      HO5    1 O5  
CONECT      HO7    1 O7  
END
HET    CSN             21
HETNAM     CSN N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
FORMUL      CSN    C6 H6 N1 O7 S1 1+

RESIDUE   CSO     15
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD     1 OD  
xxCONECT      HXT    1 OXT 
END
HET    CSO             15
HETNAM     CSO S-HYDROXYCYSTEINE
FORMUL      CSO    C3 H7 N1 O3 S1

RESIDUE   CSP     19
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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   PHO2 
CONECT      O3P    2 P   PHO3 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
xxCONECT     PHO2    1 O2P 
xxCONECT     PHO3    1 O3P 
END
HET    CSP             19
HETNAM     CSP S-PHOSPHOCYSTEINE
FORMUL      CSP    C3 H8 N1 O5 P1 S1

RESIDUE   CSR     19
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB  AS   
CONECT     AS      4 SG   O1   O2   O3  
CONECT      O1     2AS    HO1 
CONECT      O2     2AS    HO2 
CONECT      O3     1AS   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HA     1 CA  
END
HET    CSR             19
HETNAM     CSR S-ARSONOCYSTEINE
FORMUL      CSR    C3 H8 N1 O5 S1 AS1

RESIDUE   CSS     15
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD     1 SD  
xxCONECT      HXT    1 OXT 
END
HET    CSS             15
HETNAM     CSS S-MERCAPTOCYSTEINE
FORMUL      CSS    C3 H7 N1 O2 S2

RESIDUE   CST     86
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  1H7  2H7  
CONECT      C8     4 C7   C9   N1   H8  
CONECT      C9     3 C8   O1   O9  
CONECT      C10    3 C11  N1   O2  
CONECT      C11    4 C10  C12  N2   H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    3 C17  N2   O3  
CONECT      C17    4 C16  C18  N6   H17 
CONECT      C18    4 C17  C19  N3   H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  N5  1H20 2H20 
CONECT      C21    3 N3   N4   N5  
CONECT      C22    3 N6   N7   O4  
CONECT      C23    4 C24  C25  N7   H23 
CONECT      C24    3 C23  O5   O6  
CONECT      C25    4 C23  C26 1H25 2H25 
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      N1     3 C8   C10  HN1 
CONECT      N2     3 C11  C16  HN2 
CONECT      N3     2 C18  C21 
CONECT      N4     3 C21 1HN4 2HN4 
CONECT      N5     3 C20  C21  HN5 
CONECT      N6     3 C17  C22  HN6 
CONECT      N7     3 C22  C23  HN7 
CONECT      O1     1 C9  
CONECT      O2     1 C10 
CONECT      O3     1 C16 
CONECT      O4     1 C22 
CONECT      O5     1 C24 
CONECT      O6     2 C24  HO6 
CONECT      O9     2 C9   HO9 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
xxCONECT      HO6    1 O6  
xxCONECT      HO9    1 O9  
END
HET    CST             86
HETNAM     CST [[PHENYLALANINE-CARBONYL-AMINO-2-(2-AMINO-1,4,5,6-
HETNAM   2 CST TETRAHYDRO-PYRIMIDIN-4-YL)-1-ACETALDEHYDYL]-2-ISOBUTYL
HETNAM   3 CST -GLYCYL]PHENYLALANINE
FORMUL      CST    C31 H41 N7 O7

RESIDUE   CSU     18
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 OD2 
xxCONECT      HXT    1 OXT 
END
HET    CSU             18
HETNAM     CSU CYSTEINE-S-SULFONIC ACID
FORMUL      CSU    C3 H7 N1 O5 S2

RESIDUE   CSW     16
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     4 CB   OD1  OD2  HS  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OD1    1 SG  
CONECT      OD2    1 SG  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HS     1 SG  
xxCONECT      HXT    1 OXT 
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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     3 CB   OD   HS  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      OD     1 SG  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HS     1 SG  
xxCONECT      HXT    1 OXT 
END
HET    CSX             15
HETNAM     CSX S-OXY CYSTEINE
FORMUL      CSX    C3 H7 N1 O3 S1

RESIDUE   CSY     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  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C1   C2   CA3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   OXT 
CONECT      O3     1 C3  
CONECT      OXT    2 C3   HXT 
CONECT      CA1    4 C1   CB1  N1   HA1 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CB1    4 CA1  OG2 1HB1 2HB1 
CONECT      OG2    2 CB1  HOG 
CONECT      CB2    4 CA2  CG  1HB2 2HB2 
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      H1     1 C1  
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HXT    1 OXT 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HOG    1 OG2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    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             41
HETSYN     CSY CHROMOPHORE (SER-TYR-GLY)
HETNAM     CSY [4-(4-HYDROXY-BENZYL)-2-(2-HYDROXY-1-METHYL-ETHYL)-5-
HETNAM   2 CSY OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID
FORMUL      CSY    C14 H19 N3 O5

RESIDUE   CSZ     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  1HB  2HB  
CONECT      SG     2 CB  SE   
CONECT     SE      1 SG  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    CSZ             14
HETNAM     CSZ S-SELANYL CYSTEINE
FORMUL      CSZ    C3 H6 N1 O2 S1 SE1

RESIDUE   CT0     29
CONECT      O      1 C1  
CONECT      C1     3 O    N2   C6  
CONECT      N2     3 C1   HN2  C3  
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   HN7  C8  
CONECT      C8     4 N7   H8   C10  C9  
CONECT      C9     4 C8   C12 1H9  2H9  
CONECT      C10    4 C8  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C9   C11 1H12 2H12 
CONECT      HN2    1 N2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
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  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      O7     1 C6  
CONECT      N8     3 HN8  C9   C5  
CONECT      C9     3 N8   O10  O11 
CONECT      O10    1 C9  
CONECT      O11    2 C9   C12 
CONECT      C12    4 O11  H12  C13  C20 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    3 C13  C19  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C14  C18  H19 
CONECT      C20    4 C12  H20  C21  C22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      C6     3 O7   C5   H6  
CONECT      C5     4 C4   N8   C6   H5  
CONECT      HN8    1 N8  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    CT1             49
HETNAM     CT1 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-
HETNAM   2 CT1 FORMYLPENTYL]CARBAMATE
FORMUL      CT1    C18 H27 N1 O3

RESIDUE   CT2     50
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   N8   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  C20  C23  C13 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C19  C15 
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 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C12  C22 1H23 2H23 
CONECT      C6     3 C5   O7   H6  
CONECT      O7     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN8    1 N8  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
END
HET    CT2             50
HETNAM     CT2 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]
HETNAM   2 CT2 CARBAMATE
FORMUL      CT2    C19 H27 N1 O3

RESIDUE   CT3     66
CONECT      C1A    4 C2A  O1X  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 1H6A 2H6A 
CONECT      O1X    2 C1A  H1X 
CONECT      O2A    2 C2A 2HOA 
CONECT      O3A    2 C3A 3HOA 
CONECT      O4A    2 C4A  C1B 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A 6HOA 
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 1H6B 2H6B 
CONECT      O2B    2 C2B 2HOB 
CONECT      O3B    2 C3B 3HOB 
CONECT      O4B    2 C4B  C1C 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B 6HOB 
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 1H6C 2H6C 
CONECT      O2C    2 C2C 2HOC 
CONECT      O3C    2 C3C 3HOC 
CONECT      O4C    2 C4C 4HOC 
CONECT      O5C    2 C1C  C5C 
CONECT      O6C    2 C6C 6HOC 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H1X    1 O1X 
CONECT     2HOA    1 O2A 
CONECT     3HOA    1 O3A 
CONECT     6HOA    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
CONECT     6HOB    1 O6B 
CONECT      H1C    1 C1C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     2HOC    1 O2C 
CONECT     3HOC    1 O3C 
CONECT     4HOC    1 O4C 
CONECT     6HOC    1 O6C 
END
HET    CT3             66
HETNAM     CT3 CELLOTRIOSE
FORMUL      CT3    C18 H32 O16

RESIDUE   CT5     46
CONECT      C15    3 C8   C12  H15 
CONECT      C12    3 C15  C16  O17 
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   C2   C1  
CONECT      C1     3 C4   C7   N5  
CONECT      C7     4 C1  1H7C 2H7C 3H7C 
CONECT      N5     2 C1   N3  
CONECT      C2     3 C4   C6   N3  
CONECT      N3     3 N5   C2   H3  
CONECT      C6     3 C2   C9   C10 
CONECT      C10    3 C6   C14  H10 
CONECT      C14    3 C10  C13  C26 
CONECT      C26    4 C14  C27 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      C13    3 C14  C11  O25 
CONECT      C17    4 O17  C18 1H17 2H17 
CONECT      O25    2 C13  H25 
CONECT      C11    3 C13  C9   H11 
CONECT      C18    4 O18  C17 1H18 2H18 
CONECT      C9     3 C6   C11  O24 
CONECT      O24    2 C9   H24 
CONECT      H24    1 O24 
CONECT      H11    1 C11 
CONECT      H25    1 O25 
CONECT      H10    1 C10 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H3     1 N3  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H15    1 C15 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
END
HET    CT5             46
HETNAM     CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-
HETNAM   2 CT5 PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
FORMUL      CT5    C20 H20 N2 O4

RESIDUE   CT6     39
CONECT     BR1     1 C1  
CONECT      C1     3BR1   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   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 1H13 2H13 
CONECT      C14    3 C13  C15  C18 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  N5  
CONECT      N5     2 C16  C17 
CONECT      C17    3 N5   H17  C18 
CONECT      C18    3 C14  C17  H18 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      HA     1 N4  
CONECT      H3     1 N3  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    CT6             39
HETNAM     CT6 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-
HETNAM   2 CT6 (PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]
HETNAM   3 CT6 PYRIMIDIN-7-AMINE
FORMUL      CT6    C18 H15 N5 BR1

RESIDUE   CT7     32
CONECT      O3     1 S1  
CONECT      S1     4 O3   C16  O2   C20 
CONECT      O2     1 S1  
CONECT      C16    3 S1   C17  C15 
CONECT      C15    3 C16  H15  C14 
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  HN5  C9  
CONECT      C9     3 N5   C8   N2  
CONECT      N2     3 C9   N3   C10 
CONECT      C10    3 N2   N1   C12 
CONECT      N1     2 C10  C7  
CONECT      C11    3 C12  H11  N3  
CONECT      N3     2 N2   C11 
CONECT      C8     3 C9   H8   C7  
CONECT      C7     3 N1   C8  CL1  
CONECT     CL1     1 C7  
CONECT      C12    3 C10  C11  H12 
CONECT      C20    4 S1  1H20 2H20 3H20 
CONECT      HN5    1 N5  
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H8     1 C8  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
END
HET    CT7             32
HETNAM     CT7 (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-
HETNAM   2 CT7 METHANESULFONYLPHENYL)AMINE
FORMUL      CT7    C13 H11 N4 O2 CL1 S1

RESIDUE   CT8     38
CONECT     BR1     1 C1  
CONECT      C1     3BR1   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 1H13 2H13 
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      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      HA     1 N4  
CONECT      H3     1 N3  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    CT8             38
HETSYN     CT8 TRIAZOLOPYRIMIDINE
HETNAM     CT8 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-
HETNAM   2 CT8 (PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]
HETNAM   3 CT8 PYRIMIDIN-7-AMINE
FORMUL      CT8    C17 H14 N6 BR1

RESIDUE   CT9     66
CONECT      N8     3 C4  1HN8 2HN8 
CONECT      C61    4 N6  1H61 2H61 3H61 
CONECT      S1     4 C16  O2   O3   N6  
CONECT      N6     3 C61  S1   C62 
CONECT      C62    4 N6  1H62 2H62 3H62 
CONECT      O2     1 S1  
CONECT      C4     4 N8   C3   C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C1  1H6  2H6  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
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 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
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   C14  C18 
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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H12    1 C12 
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN5    1 N5  
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     3H61    1 C61 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
END
HET    CT9             66
HETNAM     CT9 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-
HETNAM   2 CT9 ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-
HETNAM   3 CT9 DIMETHYLBENZENESULFONAMIDE
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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  N18 1H17 2H17 
CONECT      N18    3 C14  C17  C19 
CONECT      C19    3 N18  C20  O50 
CONECT      C20    4 C19  C21  N51  H20 
CONECT      C21    4 C20  N22 1H21 2H21 
CONECT      N22    3 C1   C21  H22 
CONECT      O23    1 C1  
CONECT      C24    4 C4   C25 1H24 2H24 
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 1H33 2H33 
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 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43  N45 1H44 2H44 
CONECT      N45    3 C44  C46  H45 
CONECT      C46    3 N45  N47  N48 
CONECT      N47    3 C46 1H47 2H47 
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     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 N22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 O31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      H45    1 N45 
CONECT     1H47    1 N47 
CONECT     2H47    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  1H3  2H3  
CONECT      N4     3 C3   C5   H4  
CONECT      C5     3 N4   O6   C7  
CONECT      O6     1 C5  
CONECT      C7     4 C5   C8  1H7  2H7  
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 N4  
CONECT     1H7     1 C7  
CONECT     2H7     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 N1 O3 B1 S1

RESIDUE   CTC     56
CONECT      C1     3 C2   C4B  O1  
CONECT      O1     1 C1  
CONECT      C2     3 C1   C3   C2' 
CONECT      C2'    3 C2   O2'  N2' 
CONECT      O2'    1 C2' 
CONECT      N2'    3 C2' 1HN2 2HN2 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   N4   C4A  H4  
CONECT      N4     3 C4   C4'  C4" 
CONECT      C4'    4 N4  1H4' 2H4' 3H4' 
CONECT      C4"    4 N4  1H4" 2H4" 3H4" 
CONECT      C4A    4 C4   C5   C4B  H4A 
CONECT      C5     4 C4A  C5A 1H5  2H5  
CONECT      C5A    4 C5   C6   C5B  H5A 
CONECT      C6     4 C5A  C6A  C6'  O6  
CONECT      O6     2 C6   HO6 
CONECT      C6'    4 C6  1H6' 2H6' 3H6' 
CONECT      C6A    3 C6   C7   C6B 
CONECT      C7     3 C6A  C8  CL7  
CONECT     CL7     1 C7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C6B  O10 
CONECT      O10    2 C10  HO1 
CONECT      C6B    3 C6A  C10  C11 
CONECT      C11    3 C6B  C5B  O11 
CONECT      O11    1 C11 
CONECT      C5B    3 C5A  C11  C12 
CONECT      C12    3 C5B  C4B  O12 
CONECT      O12    2 C12  HO2 
CONECT      C4B    4 C1   C4A  C12  O4B 
CONECT      O4B    2 C4B  HO4 
CONECT     1HN2    1 N2' 
CONECT     2HN2    1 N2' 
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     3H4'    1 C4' 
CONECT     1H4"    1 C4" 
CONECT     2H4"    1 C4" 
CONECT     3H4"    1 C4" 
CONECT      H4A    1 C4A 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H5A    1 C5A 
CONECT      HO6    1 O6  
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    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 N2 O8 CL1

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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      H3     1 C3  
CONECT     1HN4    1 N4  
CONECT     2HN4    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     1H5*    1 C5* 
CONECT     2H5*    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      2 C    HO  
CONECT      C      3 O    CA   OXT 
CONECT      OXT    1 C   
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
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      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 CLAD 
CONECT     CLAD    1 CZ2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HH2    1 CH2 
CONECT      HZ3    1 CZ3 
CONECT      HE3    1 CE3 
CONECT      HO     1 O   
END
HET    CTE             27
HETNAM     CTE 7-CHLOROTRYPTOPHAN
FORMUL      CTE    C11 H11 N2 O2 CL1

RESIDUE   CTG     40
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  N1   C2*  H1* 
CONECT      N1     3 C1*  C2   C6  
CONECT      C6     4 N1   C5   O6   H6  
CONECT      O6     2 C6   HO6 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     4 C6   C4   C5M  O5  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      O5     2 C5   HO5 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HO5    1 O5  
CONECT      H3     1 N3  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H6     1 C6  
CONECT      HO6    1 O6  
xxCONECT     2HOP    1 O2P 
END
HET    CTG             40
HETNAM     CTG (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-
HETNAM   2 CTG MONOPHOSPHATE
FORMUL      CTG    C10 H17 N2 O10 P1

RESIDUE   CTH     17
CONECT      N      3 CA  1HN  2HN  
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  1HG2 2HG2 
CONECT     CL2     1 CG2 
CONECT      OG1    2 CB   HO1 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT      HO1    1 OG1 
xxCONECT      HXT    1 OXT 
END
HET    CTH             17
HETNAM     CTH 4-CHLOROTHREONINE
FORMUL      CTH    C4 H8 N1 O3 CL1

RESIDUE   CTL     25
CONECT      C1     4 O11  H1   C6   C2  
CONECT      C2     4 C1   C3   H2   N12 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C10    3 C5   C9   H10 
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C10  C8   H9  
CONECT      O11    2 C1   H11 
CONECT      N12    3 C2  1H12 2H12 
CONECT      H11    1 O11 
CONECT      H1     1 C1  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
END
HET    CTL             25
HETSYN     CTL CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4
HETSYN   2 CTL TETRAHYDRONAPHTHALENE, 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 N1 O1

RESIDUE   CTN     30
CONECT      O5*    2 H5*  C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   H5   C4  
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  1HN4 2HN4 
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2*  H1  
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    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      C11    4 C21  O51  O42  H11 
CONECT      C21    4 C11  N21  C31  H21 
CONECT      N21    3 C21  C71  HNL 
CONECT      C71    3 N21  O71  C81 
CONECT      O71    1 C71 
CONECT      C81    4 C71 1H81 2H81 3H81 
CONECT      C31    4 C21  O31  C41  H31 
CONECT      O31    2 C31  HOV 
CONECT      C41    4 C31  O41  C51  H41 
CONECT      O41    2 C41  HO4 
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  O61 1H61 2H61 
CONECT      O61    2 C61  HO6 
CONECT      C12    4 C22  O52  O43  H12 
CONECT      C22    4 C12  N22  C32  H22 
CONECT      N22    3 C22  C72  HNM 
CONECT      C72    3 N22  O72  C82 
CONECT      O72    1 C72 
CONECT      C82    4 C72 1H82 2H82 3H82 
CONECT      C32    4 C22  O32  C42  H32 
CONECT      O32    2 C32  HOW 
CONECT      C42    4 C32  O42  C52  H42 
CONECT      O42    2 C11  C42 
CONECT      C52    4 C42  O52  C62  H52 
CONECT      O52    2 C12  C52 
CONECT      C62    4 C52  O62 1H62 2H62 
CONECT      O62    2 C62  HO2 
CONECT      C13    4 O13  C23  O53  H13 
CONECT      O13    2 C13  HOD 
CONECT      C23    4 C13  N23  C33  H23 
CONECT      N23    3 C23  C73  HNN 
CONECT      C73    3 N23  O73  C83 
CONECT      O73    1 C73 
CONECT      C83    4 C73 1H83 2H83 3H83 
CONECT      C33    4 C23  O33  C43  H33 
CONECT      O33    2 C33  HOX 
CONECT      C43    4 C33  O43  C53  H43 
CONECT      O43    2 C12  C43 
CONECT      C53    4 C43  O53  C63  H53 
CONECT      O53    2 C13  C53 
CONECT      C63    4 C53  O63 1H63 2H63 
CONECT      O63    2 C63  HO3 
CONECT      H11    1 C11 
CONECT      H21    1 C21 
CONECT      HNL    1 N21 
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     3H81    1 C81 
CONECT      H31    1 C31 
CONECT      HOV    1 O31 
CONECT      H41    1 C41 
CONECT      HO4    1 O41 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT      HO6    1 O61 
CONECT      H12    1 C12 
CONECT      H22    1 C22 
CONECT      HNM    1 N22 
CONECT     1H82    1 C82 
CONECT     2H82    1 C82 
CONECT     3H82    1 C82 
CONECT      H32    1 C32 
CONECT      HOW    1 O32 
CONECT      H42    1 C42 
CONECT      H52    1 C52 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT      HO2    1 O62 
CONECT      H13    1 C13 
CONECT      HOD    1 O13 
CONECT      H23    1 C23 
CONECT      HNN    1 N23 
CONECT     1H83    1 C83 
CONECT     2H83    1 C83 
CONECT     3H83    1 C83 
CONECT      H33    1 C33 
CONECT      HOX    1 O33 
CONECT      H43    1 C43 
CONECT      H53    1 C53 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT      HO3    1 O63 
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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT     1HN4    1 N4  
CONECT     2HN4    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    CTP             45
HETNAM     CTP CYTIDINE-5'-TRIPHOSPHATE
FORMUL      CTP    C9 H16 N3 O14 P3

RESIDUE   CTR     66
CONECT      C1A    4 C2A  O4B  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 1H6A 2H6A 
CONECT      O2A    2 C2A AHO2 
CONECT      O3A    2 C3A AHO3 
CONECT      O4A    2 C4A AHO4 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A AHO6 
CONECT      C1B    4 C2B  O4C  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 1H6B 2H6B 
CONECT      O2B    2 C2B BHO2 
CONECT      O3B    2 C3B BHO3 
CONECT      O4B    2 C1A  C4B 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B BHO6 
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 1H6C 2H6C 
CONECT      O1C    2 C1C CHO1 
CONECT      O2C    2 C2C CHO2 
CONECT      O3C    2 C3C CHO3 
CONECT      O4C    2 C1B  C4C 
CONECT      O5C    2 C1C  C5C 
CONECT      O6C    2 C6C CHO6 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     AHO2    1 O2A 
CONECT     AHO3    1 O3A 
CONECT     AHO4    1 O4A 
CONECT     AHO6    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     BHO2    1 O2B 
CONECT     BHO3    1 O3B 
CONECT     BHO6    1 O6B 
CONECT      H1C    1 C1C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     CHO1    1 O1C 
CONECT     CHO2    1 O2C 
CONECT     CHO3    1 O3C 
CONECT     CHO6    1 O6C 
END
HET    CTR             66
HETNAM     CTR CELLOTRIOSE
FORMUL      CTR    C18 H32 O16

RESIDUE   CTS     28
CONECT      C1     4 C2   N   1H1  2H1  
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  1H7  2H7  
CONECT      C8     4 N    C7  1H8  2H8  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
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     88
CONECT      C1A    4 C2A  O1X  O1Y  O5A 
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 1H6A 2H6A 
CONECT      O1X    2 C1A  H1X 
CONECT      O1Y    2 C1A  H1Y 
CONECT      O2A    2 C2A 2HOA 
CONECT      O3A    2 C3A 3HOA 
CONECT      O4A    2 C4A  C1B 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A 6HOA 
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 1H6B 2H6B 
CONECT      O2B    2 C2B 2HOB 
CONECT      O3B    2 C3B 3HOB 
CONECT      O4B    2 C4B  C1C 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B 6HOB 
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 1H6C 2H6C 
CONECT      O2C    2 C2C 2HOC 
CONECT      O3C    2 C3C 3HOC 
CONECT      O4C    2 C4C  C1D 
CONECT      O5C    2 C1C  C5C 
CONECT      O6C    2 C6C 6HOC 
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 1H6D 2H6D 
CONECT      O2D    2 C2D 2HOD 
CONECT      O3D    2 C3D 3HOD 
CONECT      O4D    2 C4D 4HOD 
CONECT      O5D    2 C1D  C5D 
CONECT      O6D    2 C6D 6HOD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H1X    1 O1X 
CONECT      H1Y    1 O1Y 
CONECT     2HOA    1 O2A 
CONECT     3HOA    1 O3A 
CONECT     6HOA    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
CONECT     6HOB    1 O6B 
CONECT      H1C    1 C1C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     2HOC    1 O2C 
CONECT     3HOC    1 O3C 
CONECT     6HOC    1 O6C 
CONECT      H1D    1 C1D 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
CONECT      H4D    1 C4D 
CONECT      H5D    1 C5D 
CONECT     1H6D    1 C6D 
CONECT     2H6D    1 C6D 
CONECT     2HOD    1 O2D 
CONECT     3HOD    1 O3D 
CONECT     4HOD    1 O4D 
CONECT     6HOD    1 O6D 
END
HET    CTT             88
HETNAM     CTT CELLOTETRAOSE
FORMUL      CTT    C24 H42 O22

RESIDUE   CTX     57
CONECT      CA     4 CB  1HA  2HA  3HA  
CONECT      CB     4 CA   C20 1HB  2HB  
CONECT      OL     2 C1   CA1 
CONECT      CA1    4 OL   CB1 1HA1 2HA1 
CONECT      CB1    4 CA1  NI  1HB1 2HB1 
CONECT      C1     3 OL   C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C4     3 C3   C5   C7  
CONECT      C7     3 C4   C20  C8  
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 C19  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C20  C19 
CONECT      C19    3 C14  C18  H19 
CONECT      C20    3 CB   C7   C18 
CONECT      NI     3 CB1  C21  C22 
CONECT      C21    4 NI  1H21 2H21 3H21 
CONECT      C22    4 NI  1H22 2H22 3H22 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H19    1 C19 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    CTX             57
HETSYN     CTX TRANS FORM OF TAMOXIFEN
HETNAM     CTX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-
HETNAM   2 CTX DIMETHYLETHANAMINE
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  1H7  2H7  
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 1H34 2H34 3H34 
CONECT      C33    4 C8  1H33 2H33 3H33 
CONECT      C35    4 C12 1H35 2H35 3H35 
CONECT      O12    2 C11 HO12 
CONECT      O13    2 C12 HO13 
CONECT      C36    4 C13  C37 1H36 2H36 
CONECT      C30    4 C2  1H30 2H30 3H30 
CONECT      C32    4 C6  1H32 2H32 3H32 
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 1H25 2H25 
CONECT      C26    4 C25  O9   C27  H26 
CONECT      O9     2 C22  C26 
CONECT      N1     3 C24  C28  C29 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      O8     2 C23  HO8 
CONECT      C28    4 N1  1H28 2H28 3H28 
CONECT      C14    4 O3   C15  O4   H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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  1H20 2H20 3H20 
CONECT      C29    4 N1  1H29 2H29 3H29 
CONECT      C21    4 C18 1H21 2H21 3H21 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      C31    4 C4  1H31 2H31 3H31 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C38    4 O10 1H38 2H38 3H38 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      HO6    1 O6  
CONECT      HO8    1 O8  
CONECT     HO12    1 O12 
CONECT     HO13    1 O13 
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 1H10 2H10 
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 1H26 2H26 
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      H13    1 C13 
CONECT      H17    1 O17 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H33    1 O33 
CONECT      H5     1 C5  
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H25    1 O25 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
END
HET    CTZ             54
HETSYN     CTZ 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-
HETSYN   2 CTZ PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
HETNAM     CTZ C2-HYDROXY-COELENTERAZINE
FORMUL      CTZ    C26 H21 N3 O4

RESIDUE   CU       1
CONECT     CU      0
END
HET    CU               1
HETNAM     CU  COPPER (II) ION
FORMUL      CU     CU1 2+

RESIDUE   CU1      1
CONECT     CU      0
END
HET    CU1              1
HETNAM     CU1 COPPER (I) ION
FORMUL      CU1    CU1 1+

RESIDUE   CUA      2
CONECT     CU1     1CU2  
CONECT     CU2     1CU1  
END
HET    CUA              2
HETNAM     CUA DINUCLEAR COPPER ION
FORMUL      CUA    CU2 3+

RESIDUE   CUB     20
CONECT      C3Z    4 C2Z  C4Z 1H3  2H3  
CONECT      C2Z    4 C3Z  C1Z 1H2  2H2  
CONECT      C1Z    4 C2Z  NZ  1H1  2H1  
CONECT      NZ     3 C1Z CU    CZ  
CONECT     CU      1 NZ  
CONECT     MO      4 OM2  OM1  S    CZ  
CONECT      S      2MO    CZ  
CONECT      CZ     4 NZ  MO    S    OM2 
CONECT      OM2    2MO    CZ  
CONECT      C4Z    4 C3Z 1H4  2H4  3H4  
CONECT      OM1    1MO   
CONECT     1H1     1 C1Z 
CONECT     2H1     1 C1Z 
CONECT     1H2     1 C2Z 
CONECT     2H2     1 C2Z 
CONECT     1H3     1 C3Z 
CONECT     2H3     1 C3Z 
CONECT     1H4     1 C4Z 
CONECT     2H4     1 C4Z 
CONECT     3H4     1 C4Z 
END
HET    CUB             20
HETNAM     CUB CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER
FORMUL      CUB    C5 H9 N1 O2 S1 CU1 MO1 4+

RESIDUE   CUC     25
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    C1   HA  
CONECT      C      3 CA   O    H7  
CONECT      O      1 C   
CONECT      C1     4 CA   C2   C6   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT      H7     1 C   
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    CUC             25
HETNAM     CUC CYCLOHEXYLGLYCYL
FORMUL      CUC    C8 H15 N1 O1

RESIDUE   CUL      3
CONECT     CU      2CL1  CL2  
CONECT     CL1     1CU   
CONECT     CL2     1CU   
END
HET    CUL              3
HETNAM     CUL COPPER (II) CHLORIDE
FORMUL      CUL    CL2 CU1

RESIDUE   CUM      6
CONECT     CU      1 S   
CONECT      S      2CU   MO   
CONECT     MO      3 S    OM2  OM1 
CONECT      OM2    2MO    HO2 
CONECT      OM1    1MO   
CONECT      HO2    1 OM2 
END
HET    CUM              6
HETNAM     CUM CU(I)-S-MO(VI)(=O)OH CLUSTER
FORMUL      CUM    H1 O2 S1 CU1 MO1 5+

RESIDUE   CUN      6
CONECT     CU      1 S   
CONECT      S      2CU   MO   
CONECT     MO      3 S    OM2  OM1 
CONECT      OM2    2MO    HO2 
CONECT      OM1    1MO   
CONECT      HO2    1 OM2 
END
HET    CUN              6
HETNAM     CUN CU(I)-S-MO(IV)(=O)OH CLUSTER
FORMUL      CUN    H1 O2 S1 CU1 MO1 3+

RESIDUE   CUO      4
CONECT     CU1     2 O1   O2  
CONECT     CU2     2 O1   O2  
CONECT      O1     3CU1  CU2   O2  
CONECT      O2     3CU1  CU2   O1  
END
HET    CUO              4
HETSYN     CUO CU-O2-CU LINKAGE
HETNAM     CUO CU2-O2 CLUSTER
FORMUL      CUO    O2 CU2 2+

RESIDUE   CUZ      5
CONECT     CU1     3CU4  CU3   S1  
CONECT     CU2     3CU4  CU3   S1  
CONECT     CU3     4CU1  CU2  CU4   S1  
CONECT     CU4     4CU1  CU2  CU3   S1  
CONECT      S1     4CU1  CU2  CU3  CU4  
END
HET    CUZ              5
HETNAM     CUZ (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION
FORMUL      CUZ    CU4 S1 5+

RESIDUE   CVB     23
CONECT      B      3 OB1  OB2  CP1 
CONECT      OB1    2 B   1HO1 
CONECT      OB2    2 B   1HO2 
CONECT      CP1    3 B    CP2  CP6 
CONECT      CP2    3 CP1  CP3 1HC2 
CONECT      CP3    3 CP2  CP4 1HC3 
CONECT      CP4    3 CP3  CX1  CP5 
CONECT      CX1    3 CP4  CX2 1HX1 
CONECT      CX2    3 CX1  CX3 1HX2 
CONECT      CX3    3 CX2  OX1  OX2 
CONECT      OX1    2 CX3 1H1  
CONECT      OX2    1 CX3 
CONECT      CP5    3 CP4  CP6 1HC5 
CONECT      CP6    3 CP1  CP5 1HC6 
CONECT     1HO1    1 OB1 
CONECT     1HO2    1 OB2 
CONECT     1HC2    1 CP2 
CONECT     1HC6    1 CP6 
CONECT     1HC5    1 CP5 
CONECT     1HC3    1 CP3 
CONECT     1HX1    1 CX1 
CONECT     1HX2    1 CX2 
CONECT     1H1     1 OX1 
END
HET    CVB             23
HETNAM     CVB 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID
FORMUL      CVB    C9 H9 O4 B1

RESIDUE   CVI     58
CONECT      C1     3 C2   C8   C14 
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6   N1  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C2   C6  1H7  
CONECT      C8     3 C1   C9   C13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12  N2  
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C8   C12 1H13 
CONECT      C14    3 C1   C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18  N3  
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18 1H19 
CONECT      C20    4 N1  1H20 2H20 3H20 
CONECT      C21    4 N1  1H21 2H21 3H21 
CONECT      C22    4 N2  1H22 2H22 3H22 
CONECT      C23    4 N2  1H23 2H23 3H23 
CONECT      C24    4 N3  1H24 2H24 3H24 
CONECT      C25    4 N3  1H25 2H25 3H25 
CONECT      N1     3 C5   C20  C21 
CONECT      N2     3 C11  C22  C23 
CONECT      N3     3 C17  C24  C25 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H13    1 C13 
CONECT     1H12    1 C12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    CVI             58
HETNAM     CVI CRYSTAL VIOLET
FORMUL      CVI    C25 H30 N3 1+

RESIDUE   CWR     20
CONECT      C1     4 N2   N3  1H1  2H1  
CONECT      N2     2 C1   CA2 
CONECT      N3     3 C1   CA3  C2  
CONECT      C2     3 N3   O2   CA2 
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     4 CA3  O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT      CB2    4 CA2 1HB2 2HB2 3HB2 
CONECT      HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
END
HET    CWR             20
HETSYN     CWR (ALA-SER-GLY) CHROMOPHORE
HETNAM     CWR 3-(2-HYDROXYETHYL)-5-METHYL-2,3-DIHYDRO-4H-IMIDAZOL-4-
HETNAM   2 CWR ONE
FORMUL      CWR    C6 H10 N2 O2

RESIDUE   CX6     31
CONECT      O1     2 C1   C7  
CONECT      O2     1 C5  
CONECT      N1     3 C5   C4   C1  
CONECT      C1     4 O1   N1   C2   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 N1   C3  1H4  2H4  
CONECT      C5     3 O2   N1   C6  
CONECT      C6     3 C5   C11  C7  
CONECT      C7     3 O1   C6   C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   O3   C10 
CONECT      C10    3 C9   O4   C11 
CONECT      C11    3 C6   C10  H11 
CONECT      O3     2 C9   C13 
CONECT      O4     2 C10  C12 
CONECT      C12    4 O4   C13 1H12 2H12 
CONECT      C13    4 O3   C12 1H13 2H13 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
CONECT      H8     1 C8  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
END
HET    CX6             31
HETNAM     CX6 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]
HETNAM   2 CX6 PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE
FORMUL      CX6    C13 H13 N1 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 1H12 2H12 
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 1H19 2H19 
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     HC13    1 C13 
xxCONECT     HO15    1 O15 
CONECT     HN17    1 N17 
CONECT     1H19    1 N19 
CONECT     2H19    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 1H18 2H18 3H18 
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   1H7  2H7  
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 1H1  2H1  
CONECT      N19    2 C14  C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H10    1 N10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HB1    1 OB1 
CONECT      HB2    1 OB2 
CONECT      H15    1 C15 
CONECT     1H1     1 N18 
CONECT     2H1     1 N18 
END
HET    CXB             28
HETNAM     CXB [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]
HETNAM   2 CXB METHYLBORONIC ACID
FORMUL      CXB    C7 H11 N4 O4 B1 S1

RESIDUE   CXE     68
CONECT      C1     4 C2  1H01 2H01 3H01 
CONECT      C2     4 C1   C3  1H02 2H02 
CONECT      C3     4 C2   C4  1H03 2H03 
CONECT      C4     4 C3   C5  1H04 2H04 
CONECT      C5     4 C4   C6  1H05 2H05 
CONECT      C6     4 C5   C7  1H06 2H06 
CONECT      C7     4 C6   C8  1H07 2H07 
CONECT      C8     4 C7   C9  1H08 2H08 
CONECT      C9     4 C8   C10 1H09 2H09 
CONECT      C10    4 C9   O11 1H10 2H10 
CONECT      O11    2 C10  C12 
CONECT      C12    4 O11  C13 1H12 2H12 
CONECT      C13    4 C12  O14 1H13 2H13 
CONECT      O14    2 C13  C15 
CONECT      C15    4 O14  C16 1H15 2H15 
CONECT      C16    4 C15  O17 1H16 2H16 
CONECT      O17    2 C16  C18 
CONECT      C18    4 O17  C19 1H18 2H18 
CONECT      C19    4 C18  O20 1H19 2H19 
CONECT      O20    2 C19  C21 
CONECT      C21    4 O20  C22 1H21 2H21 
CONECT      C22    4 C21  O23 1H22 2H22 
CONECT      O23    2 C22  C24 
CONECT      C24    4 O23  C25 1H24 2H24 
CONECT      C25    4 C24  O26 1H25 2H25 
CONECT      O26    2 C25  H26 
CONECT      H26    1 O26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H09    1 C9  
CONECT     2H09    1 C9  
CONECT     1H08    1 C8  
CONECT     2H08    1 C8  
CONECT     1H07    1 C7  
CONECT     2H07    1 C7  
CONECT     1H06    1 C6  
CONECT     2H06    1 C6  
CONECT     1H05    1 C5  
CONECT     2H05    1 C5  
CONECT     1H04    1 C4  
CONECT     2H04    1 C4  
CONECT     1H03    1 C3  
CONECT     2H03    1 C3  
CONECT     1H02    1 C2  
CONECT     2H02    1 C2  
CONECT     1H01    1 C1  
CONECT     2H01    1 C1  
CONECT     3H01    1 C1  
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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      N8     3 C1   C7   HN8 
CONECT      C7     3 N8   O9   H7  
CONECT      O9     1 C7  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN8    1 N8  
CONECT      H7     1 C7  
END
HET    CXF             22
HETNAM     CXF CYCLOHEXYLFORMAMIDE
FORMUL      CXF    C7 H13 N1 O1

RESIDUE   CXL     19
CONECT      C1     4 C6   C2   O    H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      O      2 C1   HO  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CN     3 N    O1   O2  
CONECT      O1     1 CN  
CONECT      O2     2 CN   HO2 
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT      HO2    1 O2  
xxCONECT      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  1H51 2H51 3H51 
CONECT      C52    4 C5  1H52 2H52 3H52 
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 1H27 2H27 3H27 
CONECT      C28    3 C26  C29  C33 
CONECT      C29    3 C28  C30 CL   
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      HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
xxCONECT      H81    1 O81 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    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 N3 O5 CL1 S1

RESIDUE   CXP     27
CONECT      C1     4 C2   C6   C7   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   O1   O2  
CONECT      O1     2 C9   HO1 
CONECT      O2     1 C9  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT      HO1    1 O1  
END
HET    CXP             27
HETNAM     CXP CYCLOHEXANE PROPIONIC ACID
FORMUL      CXP    C9 H16 O2

RESIDUE   CXR     56
CONECT      O2B    1 PB  
CONECT      PB     4 O2B  O3A  O1B RO5* 
CONECT      O3A    2 PB   PA  
CONECT      O1B    2 PB   H1B 
CONECT     RO5*    2 PB  RC5* 
CONECT     RC5*    4RO5* RC4* 1H1  2H1  
CONECT     RC4*    4RC5* RC3*  H4* RO4* 
CONECT     RC3*    4RC4* RC2*  H3* RO3* 
CONECT     RO3*    2RC3*  H2  
CONECT     RC2*    4RC3* RO2*  H1  RC1* 
CONECT     RO2*    2RC2*  H2* 
CONECT     RO4*    2RC4* RC1* 
CONECT     RC1*    4RC2* RO4*  H1*  N1  
CONECT      N1     3RC1*  C2   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      N6     2 C6   HN6 
CONECT      C5     3 C6   C4   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   H8   N9  
CONECT      C2     3 N1   H3   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 C5   N3   N9  
CONECT      N9     3 C8   C4   C1* 
CONECT      C1*    4 N9   H4   O4*  C2* 
CONECT      O4*    2 C1*  C4* 
CONECT      C2*    4 C1*  C3*  H9   O2* 
CONECT      O2*    2 C2*  H10 
CONECT      C3*    4 C2*  C4*  H6   O3* 
CONECT      O3*    2 C3*  H7  
CONECT      C4*    4 O4*  C3*  H5   C5* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O3A  O5*  O2A  O1A 
CONECT      O2A    1 PA  
CONECT      O1A    2 PA   H1A 
CONECT      H2*    1RO2* 
CONECT      H1     1RC2* 
CONECT      H3*    1RC3* 
CONECT      H2     1RO3* 
CONECT      H4*    1RC4* 
CONECT      H1*    1RC1* 
CONECT      H3     1 C2  
CONECT      H8     1 C8  
CONECT      H4     1 C1* 
CONECT      H5     1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H1A    1 O1A 
xxCONECT      H1B    1 O1B 
CONECT     1H1     1RC5* 
CONECT     2H1     1RC5* 
CONECT      H6     1 C3* 
CONECT      H7     1 O3* 
CONECT      H9     1 C2* 
CONECT      H10    1 O2* 
CONECT      HN6    1 N6  
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  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   N   1H3  2H3  
CONECT      N      3 C3   C4   HN  
CONECT      C4     4 N    C5   C9   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C4   C8  1H9  2H9  
CONECT      HO3    1 O3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN     1 N   
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
END
HET    CXS             33
HETNAM     CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID
FORMUL      CXS    C9 H19 N1 O3 S1

RESIDUE   CXT     98
CONECT      C1     4 H1   C2   O1   O2  
CONECT      C2     4 C1   H2   C3   O3  
CONECT      C3     4 C2   H3   C4   O4  
CONECT      C4     4 C3   H4   C5   O5  
CONECT      C5     4 C4   H5   C6   O1  
CONECT      C6     4 C5  1H6  2H6   O12 
CONECT      C7     3 C8   O3   O13 
CONECT      C8     4 C7  1H8C 2H8C  C9  
CONECT      C9     4 C8   H9   C10  C11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      O1     2 C1   C5  
CONECT      O2     2 C1   C22 
CONECT      O3     3 C2   C7   HA  
CONECT      O13    1 C7  
CONECT      O4     2 C3   S1  
CONECT      S1     4 O4   O6   O7   O8  
CONECT      O6     2 S1   H6  
CONECT      O7     1 S1  
CONECT      O8     1 S1  
CONECT      O5     2 C4   S2  
CONECT      S2     4 O5   O9   O10  O11 
CONECT      O9     1 S2  
CONECT      O10    2 S2   H10 
CONECT      O11    1 S2  
CONECT      O12    2 C6  1H12 
CONECT      C21    4 C30 1H21 2H21  C22 
CONECT      C22    4 O2   C21  H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23  C37  C38  C25 
CONECT      C25    4 C24  C26  C30  H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
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 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34  C36  H33 
CONECT      C34    4 C28  C33 1H34 2H34 
CONECT      C35    4 C28  C36  O21  H35 
CONECT      C36    3 C33  C35  C40 
CONECT      C37    3 C24  O22  O23 
CONECT      O22    2 C37  HB  
CONECT      O23    1 C37 
CONECT      C38    3 C24  O24  O25 
CONECT      O24    2 C38  H24 
CONECT      O25    1 C38 
CONECT      C39    4 C30 1H39 2H39 3H39 
CONECT      C40    3 C36 1H40 2H40 
CONECT      O21    2 C35  H21 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HA     1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H22    1 C22 
CONECT      H6     1 O6  
CONECT      H10    1 O10 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H29    1 C29 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT      H21    1 O21 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
xxCONECT      HB     1 O22 
xxCONECT      H24    1 O24 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H12    1 O12 
END
HET    CXT             98
HETNAM     CXT CARBOXYATRACTYLOSIDE
FORMUL      CXT    C31 H47 O18 S2

RESIDUE   CXY     57
CONECT      O1B    1 PB  
CONECT      PB     4 O1B  O3A  O2B  O1' 
CONECT      O2B    2 PB   H2B 
CONECT      O1'    2 PB   C1' 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O5*  O2A  O1A 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  H4  
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  H7  
CONECT      C1*    4 O4*  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   N4   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      O2     1 C2  
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 C4'  O5' 1H5' 2H5' 
CONECT      O2'    2 C2'  H3  
CONECT      O3'    2 C3'  H2  
CONECT      O4'    2 C4'  H1  
CONECT      O5'    2 C1'  C5' 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H1A    1 O1A 
xxCONECT      H2B    1 O2B 
CONECT      H1'    1 C1' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1     1 O4' 
CONECT      H3'    1 C3' 
CONECT      H2     1 O3' 
CONECT      H2'    1 C2' 
CONECT      H3     1 O2' 
CONECT      H3*    1 C3* 
CONECT      H4     1 O3* 
CONECT      H2*    1 C2* 
CONECT      H7     1 O2* 
END
HET    CXY             57
HETNAM     CXY CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE
FORMUL      CXY    C14 H23 N3 O15 P2

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 1HAO 2HAO 
CONECT      CAN    4 CAO  SAU 1HAN 2HAN 
CONECT      SAU    2 CAN  CB  
CONECT      CB     4 SAU  CA  1HBC 2HBC 
CONECT      CA     4 CB   C    N    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      N      3 CA  1HN  2HN  
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     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HOT    1 OXT 
END
HET    CY0             50
HETNAM     CY0 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-
HETNAM   2 CY0 CYSTEINE
FORMUL      CY0    C20 H21 N5 O3 S1

RESIDUE   CY1     24
CONECT      N      3 CA   H    HN1 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG   HB1  HB2 
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG   NE   HD1  HD2 
CONECT      NE     3 CD   CZ   HE1 
CONECT      CZ     3 NE   OAC  CM  
CONECT      OAC    1 CZ  
CONECT      CM     4 CZ  1HM  2HM  3HM  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HN1    1 N   
CONECT      HA     1 CA  
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HD1    1 CD  
CONECT      HD2    1 CD  
CONECT      HE1    1 NE  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    CY1             24
HETNAM     CY1 ACETAMIDOMETHYLCYSTEINE
FORMUL      CY1    C6 H12 N2 O3 S1

RESIDUE   CY3     15
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    N1  
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   HG  
CONECT      N1     3 C   1HN1 2HN1 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HG     1 SG  
CONECT      HN2    1 N   
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    OXT  CA  
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA   H    HN2 
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CA1 
CONECT      CA1    3 SG   CA2  OA1 
CONECT      CA2    4 CA1  CA3 1HA2 2HA2 
CONECT      OA1    1 CA1 
CONECT      CA3    4 CA2  CA4 1HA3 2HA3 
CONECT      CA4    4 CA3 1HA4 2HA4 3HA4 
CONECT      OXT    2 C    HXT 
CONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT     3HA4    1 CA4 
END
HET    CY4             25
HETNAM     CY4 S-BUTYRYL-CYSTEIN
FORMUL      CY4    C7 H13 N1 O3 S1

RESIDUE   CY6     82
CONECT      C5     4 C6  1H5  2H5  3H5  
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 1H16 2H16 3H16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C18    3 C14  O19  C20 
CONECT      O19    1 C18 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22  C29  H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  C26 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24 1H26 2H26 3H26 
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 1H38 2H38 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C40    4 C32  C41 1H40 2H40 
CONECT      C41    4 C40  C42  C45  H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  N44 1H43 2H43 
CONECT      N44    3 C43  C45  H44 
CONECT      C45    3 C41  N44  O46 
CONECT      O46    1 C45 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      H10    1 C10 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H31    1 N31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT      H44    1 N44 
END
HET    CY6             82
HETNAM     CY6 N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-
HETNAM   2 CY6 OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-
HETNAM   3 CY6 DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-
HETNAM   4 CY6 CARBOXAMIDE
FORMUL      CY6    C29 H42 N4 O7

RESIDUE   CYA      2
CONECT      OD1    0
CONECT      OD2    0
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      N A    2 C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 N A  C3A  CHB 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      CHB    4 C4A  C1B 1HHB 2HHB 
CONECT      N B    3 C1B  C4B  H B 
CONECT      C1B    4 CHB  N B  C2B  H1B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 N B  C3B  O B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    4 C3B  CBB 1HAB 2HAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      O B    1 C4B 
CONECT      N C    3 C1C  C4C  H C 
CONECT      C1C    3 N C  O C  C2C 
CONECT      C2C    3 C1C  C3C  H2C 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    4 N C  C3C  CHD  H4C 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      O C    1 C1C 
CONECT      CHD    4 C4C  C1D 1HHD 2HHD 
CONECT      N D    3 C1D  C4D  H D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  H2D 
CONECT      HHA    1 CHA 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HHB    1 CHB 
CONECT     2HHB    1 CHB 
CONECT      H1B    1 C1B 
CONECT      H B    1 N B 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT      H C    1 N C 
CONECT      H2C    1 C2C 
CONECT      H4C    1 C4C 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HHD    1 CHD 
CONECT     2HHD    1 CHD 
CONECT      H D    1 N D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      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      N A    2 C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 N A  C3A  CHB 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      CHB    3 C4A  C1B  HHB 
CONECT      N B    3 C1B  C4B  H B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 N B  C3B  O B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    4 C3B  CBB 1HAB 2HAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      O B    1 C4B 
CONECT      N C    3 C1C  C4C  H C 
CONECT      C1C    3 N C  O C  C2C 
CONECT      C2C    4 C1C  C3C  CMC  H2C 
CONECT      C3C    4 C2C  C4C  CAC  H3C 
CONECT      C4C    3 N C  C3C  CHD 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      O C    1 C1C 
CONECT      CHD    3 C4C  C1D  HHD 
CONECT      N D    3 C1D  C4D  H D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  H2D 
CONECT      HHA    1 CHA 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT      HHB    1 CHB 
CONECT      H B    1 N B 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT      H C    1 N C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT      HHD    1 CHD 
CONECT      H D    1 N D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    CYC             83
HETNAM     CYC PHYCOCYANOBILIN
FORMUL      CYC    C33 H40 N4 O6

RESIDUE   CYD     33
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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  1H1  2H1  
CONECT      N1     3 C5  1HN1 2HN1 
CONECT      C5     4 N1   C4   C6   H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
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      HN2    1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      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 H55  H56  C2  
CONECT      C2     4 N16  H2   H3   C3  
CONECT      C3     4 C2   H4   H5   C39 
CONECT      C39    4 C3   H43  H44  N14 
CONECT      N14    3 C39  C38  C40 
CONECT      C38    3 N14 2H4   C36 
CONECT      C36    3 C38  N13  C37 
CONECT      N13    3 C36  H40  C35 
CONECT      C35    3 N13  O7   C34 
CONECT      O7     1 C35 
CONECT      C34    3 C35  C31  N12 
CONECT      C31    3 C34  H35  C30 
CONECT      C30    3 C31  N11  C32 
CONECT      N11    3 C30  H34  C29 
CONECT      C29    3 N11  O6   C28 
CONECT      O6     1 C29 
CONECT      C28    3 C29  C25  N10 
CONECT      C25    3 C28  H29  C24 
CONECT      C24    3 C25  N9   C26 
CONECT      N9     3 C24  H28  C23 
CONECT      C23    3 N9   O5   C41 
CONECT      O5     1 C23 
CONECT      C41    4 C23  H45  H46  C21 
CONECT      C21    4 C41  H26  H27  C20 
CONECT      C20    4 C21  H24  H25  N8  
CONECT      N8     3 C20  H23  C22 
CONECT      C22    3 N8   O4   C19 
CONECT      O4     1 C22 
CONECT      C19    3 C22  C16  N7  
CONECT      C16    3 C19  H17  C15 
CONECT      C15    3 C16  N6   C17 
CONECT      N6     3 C15  H16  C14 
CONECT      C14    3 N6   O3   C13 
CONECT      O3     1 C14 
CONECT      C13    3 C14  C10  N5  
CONECT      C10    3 C13  H11  C9  
CONECT      C9     3 C10  N4   C11 
CONECT      N4     3 C9   H10  C8  
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   H51  C44 
CONECT      C44    3 N15  O8   C45 
CONECT      O8     1 C44 
CONECT      C45    4 C44  H52  H53  C43 
CONECT      C43    4 C45  H49  H50  C42 
CONECT      C42    4 C43  H47  H48  N1  
CONECT      N1     3 C42  H1   C1  
CONECT      C1     3 N1   O1   C40 
CONECT      O1     1 C1  
CONECT      C40    3 N14  C1   C37 
CONECT      C37    3 C36  C40 1H4  
CONECT      C5     3 C4   H6   N3  
CONECT      N3     3 C7   C5   C6  
CONECT      C6     4 N3   H7   H8   H9  
CONECT      C11    3 C9   H12  N5  
CONECT      N5     3 C13  C11  C12 
CONECT      C12    4 N5   H13  H14  H15 
CONECT      C17    3 C15  H18  N7  
CONECT      N7     3 C19  C17  C18 
CONECT      C18    4 N7   H19  H20 2H2  
CONECT      C26    3 C24  H30  N10 
CONECT      N10    4 C28  C26  H21  C27 
CONECT      C27    4 N10  H31  H32  H33 
CONECT      C32    3 C30  H36  N12 
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     2H4     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     1H4     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     2H2     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,
HETNAM   2 CYE 20,26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,
HETNAM   3 CYE 42,45,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,
HETNAM   4 CYE 7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-
HETNAM   5 CYE 1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,
HETNAM   6 CYE 44(47)-DODECAENE
FORMUL      CYE    C45 H55 N16 O8

RESIDUE   CYF     59
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  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   CAL  OL  
CONECT      OL     1 CL  
CONECT      CAL    4 CL   SG  1HAL 2HAL 
CONECT      SG     2 CAL  CB  
CONECT      CB     4 SG   CA  1HB  2HB  
CONECT      CA     4 CB   C    N    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      O      1 C   
CONECT      C      3 CA   O    NT  
CONECT      NT     3 C   1HNT 2HNT 
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      H18    1 C18 
xxCONECT      HO5    1 O5  
CONECT      HNL    1 NL  
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HNT    1 NT  
CONECT     2HNT    1 NT  
END
HET    CYF             59
HETNAM     CYF 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-
HETNAM   2 CYF 2-(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC
HETNAM   3 CYF ACID
FORMUL      CYF    C25 H23 N3 O7 S1

RESIDUE   CYG     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD1 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
xxCONECT      HO2    1 O2  
xxCONECT      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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    CYH             17
HETNAM     CYH CYCLOHEXANONE
FORMUL      CYH    C6 H10 O1

RESIDUE   CYI     19
CONECT      C1     4 C6   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N    C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      N      2 C4   C   
CONECT      C      1 N   
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
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  1H10 2H10 
CONECT      C9     4 C10  C8  1H9C 2H9C 
CONECT      C8     4 C9   C7   C3   H8  
CONECT      C7     4 C8   N6  1H7C 2H7C 
CONECT      N6     3 C7   C5   H6  
CONECT      C5     4 N6   C4  1H5C 2H5C 
CONECT      C3     4 C8   C2   C4   HA  
CONECT      C2     4 C3   C1  1H2C 2H2C 
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  1HEC 2HEC 
CONECT      CD     4 CE   CG  1HDC 2HDC 
CONECT      CG     4 CD   CB  1HGC 2HGC 
CONECT      CB     4 CG   CA  1HBC 2HBC 
CONECT      CA     4 CB   N    C    HB  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H3     1 O3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H8     1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      HA     1 C3  
CONECT      H6     1 N6  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
xxCONECT      H1     1 O1  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HB     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
END
HET    CYJ             52
HETSYN     CYJ 2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)-
HETSYN   2 CYJ METHYL]-PROPYLIDENEAMINO)-HEXANOIC ACID
HETNAM     CYJ (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)
HETNAM   2 CYJ PIPERIDIN-3-YLIDENE]-L-LYSINE
FORMUL      CYJ    C16 H27 N3 O6

RESIDUE   CYL     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  1H6  2H6  
CONECT      N1     3 C1  1HN1 2HN1 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG  1HD  2HD  3HD  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
xxCONECT      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
CONECT      OD1    0
CONECT      OD2    0
CONECT      OD3    0
END
HET    CYO              3
HETNAM     CYO OXYGENS BOUND TO CYS SG
FORMUL      CYO    O3

RESIDUE   CYP     62
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
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  HA5  O5  
CONECT      O5     2 CA5  HO5 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   HO3 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
xxCONECT      HO2    1 O12 
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
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      HO5    1 O5  
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HA4    1 CA4 
CONECT      HA5    1 CA5 
xxCONECT      HO3    1 O32 
END
HET    CYP             62
HETNAM     CYP 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO
HETNAM   2 CYP PHENANTHRENE
FORMUL      CYP    C24 H27 N3 O7 S1

RESIDUE   CYQ     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG  1HD  2HD   P   
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
xxCONECT      HXT    1 OXT 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    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     18
CONECT      O1     1 C1  
CONECT      C1     3 O1   C2   O2  
CONECT      O2     1 C1  
CONECT      C2     3 C1   N2   C3  
CONECT      N2     1 C2  
CONECT      C3     2 C2   C4  
CONECT      C4     2 C3   C5  
CONECT      C5     2 C4   N6  
CONECT      N6     2 C5   C7  
CONECT      C7     3 N6   N7   SG  
CONECT      N7     1 C7  
CONECT      SG     2 C7   CB  
CONECT      CB     2 SG   CA  
CONECT      CA     3 CB   N    C   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      N      1 CA  
CONECT      OXT    1 C   
END
HET    CYR             18
HETSYN     CYR L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE
HETNAM     CYR N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)
HETNAM   2 CYR METHYL]-L-ORNITHINATE
FORMUL      CYR    C9 N4 O4 S1 1+

RESIDUE   CYS     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  1HB  2HB  
CONECT      SG     2 CB   HG  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 SG  
xxCONECT      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  1HN4 2HN4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    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 1H14 2H14 
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 1H20 2H20 
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 1H24 2H24 
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 1H31 2H31 
CONECT      C32    4 C31  N3  1H32 2H32 
CONECT      C41    4 C30 1H41 2H41 3H41 
CONECT      C42    4 C22 1H42 2H42 3H42 
CONECT      C43    4 C18 1H43 2H43 3H43 
CONECT      C44    4 C18 1H44 2H44 3H44 
CONECT      C45    4 O3  1H45 2H45 3H45 
CONECT      C46    4 C12 1H46 2H46 3H46 
CONECT      C47    4 C10 1H47 2H47 3H47 
CONECT      C48    4 C8  1H48 2H48 3H48 
CONECT      C49    4 C7  1H49 2H49 3H49 
CONECT      C50    4 C3  1H50 2H50 3H50 
CONECT      C33    3 N3   O12  C34 
CONECT      C34    4 C33  O13  C35  H34 
CONECT      C35    4 C34  O14  C36  H35 
CONECT      C36    4 C35  C37  N4   H36 
CONECT      C37    4 C36  O15 1H37 2H37 
CONECT      C38    4 O15 1H38 2H38 3H38 
CONECT      C39    4 N4  1H39 2H39 3H39 
CONECT      C40    4 N4  1H40 2H40 3H40 
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      H2     1 C2  
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      HO1    1 O1  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      HO2    1 O2  
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
xxCONECT      HO5    1 O5  
xxCONECT      HO6    1 O6  
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      HO9    1 O9  
CONECT      H23    1 C23 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      HN3    1 N3  
CONECT      H34    1 C34 
CONECT     HO13    1 O13 
CONECT      H35    1 C35 
CONECT     HO14    1 O14 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
END
HET    CYU            151
HETNAM     CYU CALYCULIN A
FORMUL      CYU    C50 H81 N4 O15 P1

RESIDUE   CYX     19
CONECT      C1     3 C2   O3  1H1  
CONECT      C2     3 C1   C4   C5  
CONECT      O3     1 C1  
CONECT      C4     3 C2  1H4  2H4  
CONECT      C5     4 C2   C6  1H5  2H5  
CONECT      C6     4 C5   P7  1H6  2H6  
CONECT      P7     4 C6   O8   O9   O10 
CONECT      O8     2 P7  1H8  
CONECT      O9     2 P7  1H9  
CONECT      O10    1 P7  
CONECT     1H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT     1H8     1 O8  
xxCONECT     1H9     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  1H2  2H2  
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  1HN1 2HN1 
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C5   HO5 
CONECT      O6     2 C6   HO6 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    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  1H1  
CONECT      C2     4 C1   C3   C7  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     4 C4   C6   C7  1H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C2   C5  1H7  2H7  
CONECT      C8     4 C1   N1   N2  1H8  
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     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     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-
HETSYN   2 CYZ 2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE
HETNAM     CYZ CYCLOTHIAZIDE
FORMUL      CYZ    C14 H16 N3 O4 CL1 S2

RESIDUE   CZ2     18
CONECT      N      3 CA   HN2  HN1 
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   SG  1HCB 2HCB 
CONECT      SG     2 CB  AS   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT     AS      3 SG   O1   O2  
CONECT      O1     2AS    HO1 
CONECT      O2     2AS    HO2 
CONECT      OXT    2 C    HXT 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HCA    1 CA  
CONECT      HN2    1 N   
CONECT      HN1    1 N   
xxCONECT      HXT    1 OXT 
END
HET    CZ2             18
HETSYN     CZ2 THIARSA DIHYDROXY CYSTEINE
HETNAM     CZ2 S-(DIHYDROXYARSINO)CYSTEINE
FORMUL      CZ2    C3 H8 N1 O4 AS1 S1

RESIDUE   CZA     45
CONECT      O2     1 C6  
CONECT      C6     3 O2   C3   C5  
CONECT      C3     3 C6   C4   C2  
CONECT      C2     3 C3   C1   O1  
CONECT      O1     1 C2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C5     4 C6   N1   C7   H5  
CONECT      C7     4 C5   C8   C15  H7  
CONECT      C15    3 C7   C14  C16 
CONECT      C16    3 C15  N2  1H16 
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  1H12 2H12 
CONECT      C8     4 C7   C12  C9   H8  
CONECT      C9     4 C8   C10  C11  N1  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      N1     3 C5   C9   C4  
CONECT      C4     3 C3   N1   O3  
CONECT      O3     2 C4   HO3 
CONECT      HO3    1 O3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H16    1 C16 
CONECT      HN2    1 N2  
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    CZA             45
HETNAM     CZA (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,
HETNAM   2 CZA 6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]
HETNAM   3 CZA ISOINDOLO[4,5,6-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   C9   C5  
CONECT      C5     3 N4   H5   C6  
CONECT      C9     3 N4   N1   C8  
CONECT      C8     4 C9   N7   H8   C26 
CONECT      C26    4 C8  1H26 2H26  C27 
CONECT      C27    3 C26  C32  C28 
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  H20  C21 
CONECT      C21    3 C20  H21  C22 
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  1H10 2H10  C11 
CONECT      C11    3 C10  C16  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15 BR17 
CONECT     BR17    1 C14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  H16 
CONECT      H34    1 O34 
CONECT      H5     1 C5  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H25    1 O25 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
END
HET    CZB             56
HETSYN     CZB BR-COELENETERAZINE
HETNAM     CZB (2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-
HETNAM   2 CZB HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-
HETNAM   3 CZB ONE
FORMUL      CZB    C26 H22 N3 O4 BR1

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 1H10 2H10 
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 1H26 2H26 
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      H13    1 C13 
CONECT      H17    1 O17 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H34    1 O34 
CONECT      H5     1 C5  
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H25    1 O25 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
END
HET    CZH             55
HETSYN     CZH 8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-
HETSYN   2 CZH HYDROXY-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    C13  C15 
CONECT      C15    3 C14  H15  C16 
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  1H10 2H10 
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   C5   C3  
CONECT      C3     3 C2   N4   O18 
CONECT      O18    1 C3  
CONECT      C5     3 N4   H5   C6  
CONECT      C8     4 C9   N7   H8   C26 
CONECT      C26    4 C8  1H26 2H26  C27 
CONECT      C27    3 C26  C32  C28 
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  H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C24    3 C19  C23  H24 
CONECT      C23    3 C24  C22  H23 
CONECT      C22    3 C21  C23  O25 
CONECT      O25    2 C22  H25 
CONECT      H34    1 O34 
CONECT      H5     1 C5  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H25    1 O25 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    CZI             56
HETSYN     CZI I-COELENETERAZINE
HETNAM     CZI (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-
HETNAM   2 CZI IODOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
FORMUL      CZI    C26 H22 N3 O4 I1

RESIDUE   CZM     46
CONECT      OA     2 HOA  CA2 
CONECT      CA2    3 OA   CA3  CA1 
CONECT      CA3    3 CA2  CA4  CA7 
CONECT      CA4    3 CA3  HA4  CA5 
CONECT      CA5    3 CA4  HA5  CA6 
CONECT      CA6    3 CA5  HA6  CA1 
CONECT      CA1    3 CA2  CA6  CA  
CONECT      CA     3 CA1  HA   NA  
CONECT      NA     2 CA   CC1 
CONECT      CC1    3 NA   CC6  CC2 
CONECT      CC6    3 CC1  HC6  CC5 
CONECT      CC5    3 CC6  HC5  CC4 
CONECT      CC4    3 CC5  HC4  CC3 
CONECT      CC3    3 CC4  HC3  CC2 
CONECT      CC2    3 CC1  CC3  NB  
CONECT      NB     2 CC2  CB  
CONECT      CB     3 NB   HB   CB1 
CONECT      CB1    3 CB   CB6  CB2 
CONECT      CB6    3 CB1  HB6  CB5 
CONECT      CB5    3 CB6  HB5  CB4 
CONECT      CB4    3 CB5  HB4  CB3 
CONECT      CB3    3 CB4  CB2  CB7 
CONECT      CB2    3 CB1  CB3  OB  
CONECT      OB     2 CB2  HOB 
CONECT      CB7    4 CB3 1HB7 2HB7 3HB7 
CONECT      CA7    4 CA3 1HA7 2HA7 3HA7 
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     1HB7    1 CB7 
CONECT     2HB7    1 CB7 
CONECT     3HB7    1 CB7 
CONECT     1HA7    1 CA7 
CONECT     2HA7    1 CA7 
CONECT     3HA7    1 CA7 
END
HET    CZM             46
HETSYN     CZM 3,3'-ME2-SALOPHEN
HETNAM     CZM 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,
HETNAM   2 CZM 2-DIAMINE'
FORMUL      CZM    C22 H20 N2 O2

RESIDUE   CZN     62
CONECT      O21    1 C3  
CONECT      C3     3 O21  N4   C2  
CONECT      N4     3 C3   C9   C5  
CONECT      C5     3 N4   H5   C6  
CONECT      C9     3 N4   N1   C8  
CONECT      C8     4 C9   N7   H8   C29 
CONECT      N7     3 C8   C6   HN7 
CONECT      C6     3 C5   N7   C22 
CONECT      C22    3 C6   C23  C27 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C24  O28  C26 
CONECT      C26    3 C25  H26  C27 
CONECT      C27    3 C22  C26  H27 
CONECT      O28    2 C25  H28 
CONECT      C29    4 C8  1H29 2H29  C30 
CONECT      C30    3 C29  C35  C31 
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  1H10 2H10  C11 
CONECT      C11    3 C10  C20  C12 
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  H17  C16 
CONECT      C16    3 C17  H16  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      H37    1 O37 
CONECT      H5     1 C5  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H28    1 O28 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
END
HET    CZN             62
HETSYN     CZN N-COELENETERAZINE
HETNAM     CZN (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-
HETNAM   2 CZN (2-NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-
HETNAM   3 CZN 3(2H)-ONE
FORMUL      CZN    C30 H25 N3 O4

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  H21  C20 
CONECT      C20    3 C21  C19  H20 
CONECT      C19    3 C24  C20  C6  
CONECT      C6     3 C19  C5   N7  
CONECT      N7     3 C6   HN7  C8  
CONECT      C8     4 N7   C9   H8   C26 
CONECT      C26    4 C8  1H26 2H26  C27 
CONECT      C27    4 C26  H27  C31  C28 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C27  C30 1H31 2H31 
CONECT      C9     3 C8   N1   N4  
CONECT      N4     3 C9   C5   C3  
CONECT      C5     3 C6   N4   H5  
CONECT      N1     2 C9   C2  
CONECT      C2     4 N1   O32  C3   C10 
CONECT      C3     3 N4   C2   O18 
CONECT      O18    1 C3  
CONECT      O32    2 C2   O1  
CONECT      C10    4 C2  1H10 2H10  C11 
CONECT      C11    3 C10  C16  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  O17 
CONECT      O17    2 C14  H17 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  H16 
CONECT      O1     2 O32  HO1 
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H25    1 O25 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H17    1 O17 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
END
HET    CZP             60
HETSYN     CZP CP-COELENETERAZINE
HETNAM     CZP (8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-
HETNAM   2 CZP HYDROXYBENZYL)-6-(4-HYDROXYPHENYL)-7,8-
HETNAM   3 CZP DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
FORMUL      CZP    C25 H27 N3 O5

RESIDUE   CZZ     16
CONECT      N      3 CA   HN1  HN2 
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   SG  1HCB 2HCB 
CONECT      SG     2 CB  AS   
CONECT     AS      2 SG   O1  
CONECT      O1     2AS    HO1 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HCA    1 CA  
CONECT      HN1    1 N   
CONECT      HN2    1 N   
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HO1    1 O1  
END
HET    CZZ             16
HETNAM     CZZ THIARSAHYDROXY-CYSTEINE
FORMUL      CZZ    C3 H7 N1 O3 AS1 S1

RESIDUE   D01     48
CONECT      N1     3 HN1  C1   C8  
CONECT      C1     3 N1   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3  CL1   C5  
CONECT     CL1     1 C4  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 C6   H7   C8  
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  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  N3  
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  H13  C14 
CONECT      C14    3 C13  C15  N4  
CONECT      C15    3 C14  S2   C16 
CONECT      S2     2 C12  C15 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  H18  N4  
CONECT      N4     3 C14  C18  O4  
CONECT      O4     1 N4  
CONECT      C19    4 N3  1H19 2H19  C20 
CONECT      C20    4 N2   C19 1H20 2H20 
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
END
HET    D01             48
HETSYN     D01 2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL]
HETSYN   2 D01 CARBONYL]THIENO[3,2-B]PYRIDINE N-OXIDE
HETNAM     D01 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-
HETNAM   2 D01 YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE
FORMUL      D01    C20 H17 N4 O4 CL1 S2

RESIDUE   D05     45
CONECT      N8     3 C9   C7   HN8 
CONECT      C7     3 N8   C20  N6  
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   C12  C16 
CONECT      C16    3 C11  C15 6CL1 
CONECT      C12    3 C11 2CL1  C13 
CONECT      C15    3 C16  C14  H15 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C15  C13 4CL1 
CONECT     4CL1    1 C14 
CONECT      C1     4 C3  1H1  2H1   C2  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C20    4 C7   C21 1H20 2H20 
CONECT     6CL1    1 C16 
CONECT     2CL1    1 C12 
CONECT      C21    3 C20  C22  C26 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  O23 
CONECT      C24    3 C23  O24  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C21  C25  H26 
CONECT      O23    2 C23  H23 
CONECT      O24    2 C24  H24 
CONECT      H24    1 O24 
CONECT      H23    1 O23 
CONECT      H22    1 C22 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      HN8    1 N8  
END
HET    D05             45
HETSYN     D05 DIN-232305
HETNAM     D05 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-
HETNAM   2 D05 TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE
FORMUL      D05    C20 H15 N4 O3 CL3

RESIDUE   D10     32
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    D10             32
HETNAM     D10 DECANE
FORMUL      D10    C10 H22

RESIDUE   D11     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG2  OG1  HB  
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
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   HOXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     HO2P    1 O2P 
CONECT     HO3P    1 O3P 
xxCONECT     HOXT    1 OXT 
END
HET    D11             22
HETSYN     D11 O-PHOSPHONO-D-THREONINE
HETNAM     D11 D-PHOSHPHOTHREONINE
FORMUL      D11    C4 H10 N1 O6 P1

RESIDUE   D12     38
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    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  C15  I14 
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 1H25 2H25 3H25 
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     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    D13             43
HETNAM     D13 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-
HETNAM   2 D13 IMIDAZOL-4-YL]-PYRIDINE
FORMUL      D13    C21 H16 N3 O1 I1 S1

RESIDUE   D16     54
CONECT      N1     3 C2   C8A  HN1 
CONECT      C2     3 N1   CM2  N3  
CONECT      CM2    4 C2  1HM2 2HM2 3HM2 
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 1H9  2H9  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      CP1    4 N10 1HP1 2HP1 3HP1 
CONECT      HN1    1 N1  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT     3HP1    1 CP1 
END
HET    D16             54
HETSYN     D16 ZD1694
HETNAM     D16 TOMUDEX
FORMUL      D16    C21 H22 N4 O6 S1

RESIDUE   D18     61
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C8     4 C10  C9   N2   H8  
CONECT      N2     3 C8   C7   HN2 
CONECT      C7     4 N2   N1   C4   H7  
CONECT      N1     3 C7  1HN1 2HN1 
CONECT      C1     3 C6   C2   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'  C1'  O1  
CONECT      O1     2 CA   CA' 
CONECT      C1'    3 CA'  C6'  C2' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C7'  C5' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C7'    4 C4'  N1'  N2'  H7' 
CONECT      N1'    3 C7' 1HN' 2HN' 
CONECT      N2'    3 C7'  C8' 'HN2 
CONECT      C8'    4 N2' 'C10  C9'  H8' 
CONECT      C9'    4 C8' 1H9' 2H9' 3H9' 
CONECT     'C10    4 C8' 1H1' 2H1' 3H1' 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H8     1 C8  
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
CONECT     1HN1    1 N1  
CONECT     2HN1    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     1HN'    1 N1' 
CONECT     2HN'    1 N1' 
CONECT     'HN2    1 N2' 
CONECT      H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     3H9'    1 C9' 
CONECT     1H1'    1'C10 
CONECT     2H1'    1'C10 
CONECT     3H1'    1'C10 
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 C8   C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C10  C9   N2   H8  
CONECT      N2     3 C8   C7   HN2 
CONECT      C7     4 N2   N1   C4   H7  
CONECT      N1     3 C7  1HN1 2HN1 
CONECT      C1     3 C6   C2   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'  C1'  O1  
CONECT      O1     2 CA   CA' 
CONECT      C1'    3 CA'  C6'  C2' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C7'  C5' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C7'    4 C4'  N1'  N2'  H7' 
CONECT      N1'    3 C7' 1HN' 2HN' 
CONECT      N2'    3 C7'  C8' 'HN2 
CONECT      C8'    4 N2' 'C10  C9'  H8' 
CONECT      C9'    4 C8' 'C10 1H9' 2H9' 
CONECT     'C10    4 C8'  C9' 1H1' 2H1' 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H8     1 C8  
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
CONECT     1HN1    1 N1  
CONECT     2HN1    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     1HN'    1 N1' 
CONECT     2HN'    1 N1' 
CONECT     'HN2    1 N2' 
CONECT      H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     1H1'    1'C10 
CONECT     2H1'    1'C10 
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   D1B     42
CONECT      C1     3 C5   S2   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   N10  N7  
CONECT      N7     2 C6   C8  
CONECT      C8     3 N7   C9   C11 
CONECT      C9     3 C8   C14  N10 
CONECT      N10    3 C6   C9   H10 
CONECT      C11    3 C8   H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  C21  C14 
CONECT      C14    3 C9   C13  H14 
CONECT      C15    3 C1   C20  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  C19  C24 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C15  C19  H20 
CONECT      C21    3 C13  N22  N23 
CONECT      N22    3 C21 1H22 2H22 
CONECT      N23    2 C21  H23 
CONECT      C24    3 C18  N26  N25 
CONECT      N25    2 C24  H25 
CONECT      N26    3 C24 1H26 2H26 
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      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H26    1 N26 
CONECT     2H26    1 N26 
CONECT      H25    1 N25 
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT      H23    1 N23 
END
HET    D1B             42
HETNAM     D1B 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-
HETNAM   2 D1B BENZIMIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE
FORMUL      D1B    C19 H16 N6 S1

RESIDUE   D1D     16
CONECT      S1     2 C1   S4  
CONECT      C1     4 S1   C2  1H1C 2H1C 
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  1H4C 2H4C 
CONECT      S4     2 S1   C4  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H2     1 C2  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
END
HET    D1D             16
HETNAM     D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL
FORMUL      D1D    C4 H8 O2 S2

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 1H10 2H10 
CONECT      N_2    3 C10  C11  C12 
CONECT      C11    4 N_2 1H11 2H11 3H11 
CONECT      C12    4 N_2 1H12 2H12 3H12 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    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  1HAA 2HAA 3HAA 
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  1HAC 2HAC 3HAC 
CONECT      C2     3 N3   O2   N1  
CONECT      O2     1 C2  
CONECT      N1     3 C6   C2   CAK 
CONECT      CAK    4 N1   CAL 1HAK 2HAK 
CONECT      CAL    4 CAK  NBB 1HAL 2HAL 
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 1HAB 2HAB 3HAB 
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 1HAD 2HAD 3HAD 
CONECT      CAR    3 NBB  NAZ  OAH 
CONECT      OAH    1 CAR 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      H8     1 C8  
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HAJ    1 CAJ 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     3HAD    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-
HETNAM   2 D1H PURINE-2,6-DIONE)
FORMUL      D1H    C16 H18 N8 O4

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  1H2A 2H2A 3H2A 
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     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
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 O4 CL2

RESIDUE   D1P     24
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  O1*  H1* 
CONECT      O1*    2 C1* HO1* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    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   D20     36
CONECT      N      3 C1  1HN  2HN  
CONECT      C1     4 N    C    C2   H1  
CONECT      C      3 C1   O    O9  
CONECT      O      1 C   
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   N5  1H4C 2H4C 
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 1H7C 2H7C 
CONECT      C8     4 O10 1H8C 2H8C 3H8C 
CONECT      O9     2 C    H9  
CONECT      O10    2 C8   C10 
CONECT      C10    4 C7   O10 1H10 2H10 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
xxCONECT      H9     1 O9  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H5     1 N5  
CONECT      H61    1 N61 
CONECT      H62    1 N62 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
END
HET    D20             36
HETNAM     D20 N~5~-{IMINO[(2-METHOXYETHYL)AMINO]METHYL}-L-ORNITHINE
FORMUL      D20    C9 H20 N4 O3

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  1HN7 2HN7 
CONECT      C8     3 C6   C13  C9  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  N14  C12 
CONECT      C12    3 C11  C17  C13 
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 1H20 2H20 3H20 
CONECT      C21    4 C19 1H21 2H21 3H21 
CONECT      C22    4 C19 1H22 2H22 3H22 
CONECT      C23    4 C15  F24  F25  F26 
CONECT      F24    1 C23 
CONECT      F25    1 C23 
CONECT      F26    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H18    1 N18 
CONECT      H13    1 C13 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT      H1     1 C1  
END
HET    D23             45
HETSYN     D23 DIN-234325
HETNAM     D23 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)
HETNAM   2 D23 QUINAZOLIN-4-AMINE
FORMUL      D23    C19 H19 N4 F3

RESIDUE   D24     61
CONECT      C7     4 N2   N1   C4   H7  
CONECT      N2     3 C7   C8   HN2 
CONECT      N1     3 C7  1H1  2H1  
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' 1H1' 2H1' 
CONECT      C8'    4 N2'  C9' C12'  H8' 
CONECT      C9'    3 C8' C10'  H9' 
CONECT     C10'    3 C9' C11' H10' 
CONECT     C11'    3C10' C12' H11' 
CONECT     C12'    3 C8' C11' H12' 
CONECT      HB     1 CB  
CONECT      HB'    1 CB' 
CONECT      H2     1 C2  
CONECT      H2'    1 C2' 
CONECT      H3     1 C3  
CONECT      H3'    1 C3' 
CONECT      H5     1 C5  
CONECT      H5'    1 C5' 
CONECT      H6     1 C6  
CONECT      H6'    1 C6' 
CONECT      H7     1 C7  
CONECT      H7'    1 C7' 
CONECT      H8     1 C8  
CONECT      H8'    1 C8' 
CONECT      H9     1 C9  
CONECT      H9'    1 C9' 
CONECT      H10    1 C10 
CONECT     H10'    1C10' 
CONECT      H11    1 C11 
CONECT     H11'    1C11' 
CONECT      H12    1 C12 
CONECT     H12'    1C12' 
CONECT      HN2    1 N2  
CONECT     HN2'    1 N2' 
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
END
HET    D24             61
HETNAM     D24 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-
HETNAM   2 D24 AMINOMETHYL]-PHEN-1-YL]FURAN
FORMUL      D24    C28 H28 N4 O1

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   C12  C8  
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  C19  C16 
CONECT      C16    3 C15  C18  N17 
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 1H23 2H23 
CONECT      N24    2 C22  H24 
CONECT      C25    3 C6   N26  N27 
CONECT      N26    3 C25 1H26 2H26 
CONECT      N27    2 C25  H27 
CONECT     1H26    1 N26 
CONECT     2H26    1 N26 
CONECT      H27    1 N27 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      H17    1 N17 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT      H24    1 N24 
END
HET    D2A             45
HETSYN     D2A DB921
HETNAM     D2A 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE
FORMUL      D2A    C21 H18 N6

RESIDUE   D2C     56
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      N1     3 C1   C3   C2  
CONECT      C2     4 N1  1H2  2H2  3H2  
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  1H6  2H6  
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  C14  O3  
CONECT      O3     2 C13  HO3 
CONECT      C14    3 C9   C13  C15 
CONECT      C15    4 C14  C16  O4   H15 
CONECT      O4     2 C15  HO4 
CONECT      C16    4 C7   C15  C17  H16 
CONECT      C17    4 C16  C18  O5   H17 
CONECT      O5     2 C17  HO5 
CONECT      C18    4 C5   C17  C19  H18 
CONECT      C19    3 C18  C20  O6  
CONECT      O6     1 C19 
CONECT      C20    4 C4   C19  C21  H20 
CONECT      C21    3 C20  N2   O7  
CONECT      O7     1 C21 
CONECT      N2     3 C21 1HN2 2HN2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
END
HET    D2C             56
HETNAM     D2C (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-
HETNAM   2 D2C (DIMETHYLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,
HETNAM   3 D2C 3,4,4A,5,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-
HETNAM   4 D2C CARBOXAMIDE
FORMUL      D2C    C21 H25 N2 O7 CL1

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 1H10 2H10 
CONECT      N_2    3 C10  C11  H1  
CONECT      C11    4 N_2 1H11 2H11 3H11 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H1     1 N_2 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    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   D2P     12
CONECT      O1     2 C2   H1  
CONECT      C2     4 O1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  CL1   H3  
CONECT      C4     4 C3  CL5  1H4C 2H4C 
CONECT     CL5     1 C4  
CONECT     CL1     1 C3  
CONECT      H1     1 O1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
END
HET    D2P             12
HETNAM     D2P (2S)-2,3-DICHLOROPROPAN-1-OL
FORMUL      D2P    C3 H6 O1 CL2

RESIDUE   D3      54
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    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)
HETNAM   2 D3  PHENYLIMIDAZOLE
FORMUL      D3     C21 H22 N3 O7 P1

RESIDUE   D31     62
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C10  C6   H3  
CONECT      C6     4 C3   C7  1H6  2H6  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C9   C20 
CONECT      C9     4 N8   C10 1H9  2H9  
CONECT      C10    4 C3   C9  1H10 2H10 
CONECT      C20    4 N8   C21 1H20 2H20 
CONECT      C21    3 C20  O53  N24 
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  N55  C32 
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  C41  C37  H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C36  C40 1H41 2H41 
CONECT      O53    1 C21 
CONECT      O54    1 C33 
CONECT      N55    2 C31  N34 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H20    1 C20 
CONECT     2H20    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     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
END
HET    D31             62
HETSYN     D31 DIN-101312
HETNAM     D31 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-
HETNAM   2 D31 OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE
FORMUL      D31    C24 H31 N5 O2

RESIDUE   D34     61
CONECT      C7     3 N2   N1   C4  
CONECT      N2     3 C7   C8   HN2 
CONECT      N1     3 C7  1HN  2HN  
CONECT      C8     4 N2   C9   C11  H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H0  2H0  
CONECT      C11    4 C8   C10 1H1  2H1  
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'    3 C4'  N2'  N1' 
CONECT      N2'    3 C7'  C8' HN2' 
CONECT      N1'    3 C7' 1HN' 2HN' 
CONECT      C8'    4 N2'  C9' C11'  H8' 
CONECT      C9'    4 C8' C10' 1H9' 2H9' 
CONECT     C10'    4 C9' C11' 1H0' 2H0' 
CONECT     C11'    4 C8' C10' 1H1' 2H1' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HB     1 CB  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H1     1 C11 
CONECT     2H1     1 C11 
CONECT     1H0     1 C10 
CONECT     2H0     1 C10 
CONECT     1HN     1 N1  
CONECT     2HN     1 N1  
CONECT      HN2    1 N2  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      HB'    1 CB' 
CONECT      H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     1H1'    1C11' 
CONECT     2H1'    1C11' 
CONECT     1H0'    1C10' 
CONECT     2H0'    1C10' 
CONECT     1HN'    1 N1' 
CONECT     2HN'    1 N1' 
CONECT     HN2'    1 N2' 
END
HET    D34             61
HETNAM     D34 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D34    C26 H30 N4 O1

RESIDUE   D35     73
CONECT      C7     3 N2   N1   C4  
CONECT      N2     3 C7   C8   HN2 
CONECT      N1     3 C7  1HN  2HN  
CONECT      C8     4 N2   C9   C13  H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H0  2H0  
CONECT      C11    4 C10  C12 1H1  2H1  
CONECT      C12    4 C11 1H2  2H2   C13 
CONECT      C13    4 C8   C12 1H3  2H3  
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'    3 C4'  N2'  N1' 
CONECT      N2'    3 C7'  C8' HN2' 
CONECT      N1'    3 C7' 1HN' 2HN' 
CONECT      C8'    4 N2'  C9' C13'  H8' 
CONECT      C9'    4 C8' C10' 1H9' 2H9' 
CONECT     C10'    4 C9' C11' 1H0' 2H0' 
CONECT     C11'    4C10' 1H1' 2H1' C12' 
CONECT     C12'    4C11' 1H2' 2H2' C13' 
CONECT     C13'    4 C8' C12' 1H3' 2H3' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HB     1 CB  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H1     1 C11 
CONECT     2H1     1 C11 
CONECT     1H0     1 C10 
CONECT     2H0     1 C10 
CONECT     1H2     1 C12 
CONECT     2H2     1 C12 
CONECT     1H3     1 C13 
CONECT     2H3     1 C13 
CONECT     1HN     1 N1  
CONECT     2HN     1 N1  
CONECT      HN2    1 N2  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      HB'    1 CB' 
CONECT      H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     1H1'    1C11' 
CONECT     2H1'    1C11' 
CONECT     1H0'    1C10' 
CONECT     2H0'    1C10' 
CONECT     1H2'    1C12' 
CONECT     2H2'    1C12' 
CONECT     1H3'    1C13' 
CONECT     2H3'    1C13' 
CONECT     1HN'    1 N1' 
CONECT     2HN'    1 N1' 
CONECT     HN2'    1 N2' 
END
HET    D35             73
HETNAM     D35 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D35    C30 H38 N4 O1

RESIDUE   D3F     35
CONECT      C1     3CL2   C2   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2  CL1   C4  
CONECT      C4     3 C3   C5   S1  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     4 C6  1H7  2H7  3H7  
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
END
HET    D3F             35
HETNAM     D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-
HETNAM   2 D3F 5-(TRIFLUOROMETHYL)BENZENE
FORMUL      D3F    C14 H7 N2 O6 CL2 F3 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 1H10 2H10 
CONECT      N_2    3 C10 1H_2 2H_2 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H_2    1 N_2 
CONECT     2H_2    1 N_2 
END
HET    D3G             23
HETNAM     D3G (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
FORMUL      D3G    C10 H10 N2 O1

RESIDUE   D3P     22
CONECT      N      3 CA  1HN  2HN  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 O5  
xxCONECT      HXT    1 OXT 
END
HET    D3P             22
HETNAM     D3P (2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      D3P    C8 H9 N1 O4

RESIDUE   D3T     45
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O3B  O1B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    2 PG  2HOG 
CONECT      O2G    1 PG  
CONECT      O3G    2 PG  3HOG 
xxCONECT     2HOG    1 O1G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
END
HET    D3T             45
HETNAM     D3T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
FORMUL      D3T    C10 H17 N2 O13 P3

RESIDUE   D42     54
CONECT      C1     4 C2   N6  1H1  2H1  
CONECT      C2     4 C1   N3  1H2  2H2  
CONECT      N3     3 C2   C4   N19 
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C1   C5   C15 
CONECT      C15    4 N6  1H15 2H15 3H15 
CONECT      N19    3 N3   C20  H19 
CONECT      C20    3 N19  O47  N21 
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  N34  C32 
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  C41  S38 
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 1H42 2H42 3H42 
CONECT      C46    4 C39 1H46 2H46 3H46 
CONECT      O47    1 C20 
CONECT      O50    1 C33 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
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     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
END
HET    D42             54
HETSYN     D42 DPH-042562
HETNAM     D42 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-
HETNAM   2 D42 DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN
HETNAM   3 D42 -1-YL)UREA
FORMUL      D42    C21 H23 N7 O2 S1

RESIDUE   D4D     37
CONECT      PA     4 O1A  O2A  O3A  O5' 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  OH2A 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    2 PB  OH1B 
CONECT      O2B    1 PB  
CONECT      O3B    2 PB  OH3B 
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3' CH4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    3 C4'  C2' CH3' 
CONECT      C2'    3 C3'  C1' CH2' 
CONECT      C1'    4 O4'  C2'  N1  CH1' 
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  1H5M 2H5M 3H5M 
CONECT      C6     2 N1   C5  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HN3    1 N3  
CONECT     CH1'    1 C1' 
CONECT     CH2'    1 C2' 
CONECT     CH3'    1 C3' 
CONECT     CH4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT     OH2A    1 O2A 
xxCONECT     OH3B    1 O3B 
xxCONECT     OH1B    1 O1B 
END
HET    D4D             37
HETNAM     D4D 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE
FORMUL      D4D    C10 H13 N2 O10 P2

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  C10  C7  
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      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
END
HET    D4G             22
HETNAM     D4G 4,4'-DIPYRIDYL DISULFIDE
FORMUL      D4G    C10 H8 N2 S2

RESIDUE   D4M     33
CONECT      O2P    22HOP  P   
CONECT      P      4 O2P  O1P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    3 C4*  C2*  H3* 
CONECT      C2*    3 C3*  C1*  H2* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C4     3 C5   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   H3   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
END
HET    D4M             33
HETSYN     D4M 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-
HETSYN   2 D4M MONOPHOSPHATE, 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-
HETSYN   3 D4M 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 P1

RESIDUE   D4P     21
CONECT      N      3 CA  1HN  2HN  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 O4  
CONECT      H5     1 C5  
xxCONECT      HXT    1 OXT 
END
HET    D4P             21
HETNAM     D4P (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
FORMUL      D4P    C8 H9 N1 O3

RESIDUE   D4T     42
CONECT      PC     4 O1C  O2C  O3C  O7' 
CONECT      O1C    2 PC  OH1C 
CONECT      O2C    2 PC  OH2C 
CONECT      O3C    1 PC  
CONECT      O7'    2 PC   PB  
CONECT      PB     4 O7'  O1B  O2B  O6' 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  OH2B 
CONECT      O6'    2 PB   PA  
CONECT      PA     4 O6'  O1A  O2A  O5' 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  OH2A 
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3' CH4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  N1   C2' CH1' 
CONECT      N1     3 C1'  C6   C2  
CONECT      C6     2 N1   C5  
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  1HCA 2HCA 3HCA 
CONECT      C2'    3 C1'  C3' CH2' 
CONECT      C3'    3 C4'  C2' CH3' 
CONECT     1HCA    1 C5A 
CONECT     2HCA    1 C5A 
CONECT     3HCA    1 C5A 
CONECT      HN3    1 N3  
CONECT     CH1'    1 C1' 
CONECT     CH2'    1 C2' 
CONECT     CH3'    1 C3' 
CONECT     CH4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT     OH2A    1 O2A 
xxCONECT     OH2B    1 O2B 
xxCONECT     OH2C    1 O2C 
xxCONECT     OH1C    1 O1C 
END
HET    D4T             42
HETNAM     D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE
FORMUL      D4T    C10 H14 N2 O13 P3

RESIDUE   D5G     51
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 HNAP 
CONECT      CAU    3 NAP  N    SAG 
CONECT      SAG    1 CAU 
CONECT      N      3 CAU  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD2  CD1  HG  
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      C      3 CA   O    NAQ 
CONECT      O      1 C   
CONECT      NAQ    3 C    CAZ HNAQ 
CONECT      CAZ    4 NAQ  CAX  CAN  HAZ 
CONECT      CAX    4 CAZ  OAF 1HAX 2HAX 
CONECT      OAF    2 CAX HOAF 
CONECT      CAN    4 CAZ  CAM 1HAN 2HAN 
CONECT      CAM    4 CAN  OAE 1HAM 2HAM 
CONECT      OAE    2 CAM HOAE 
CONECT      HAK    1 CAK 
CONECT      HAI    1 CAI 
CONECT      HAH    1 CAH 
CONECT      HAJ    1 CAJ 
CONECT      HAL    1 CAL 
CONECT     HNAP    1 NAP 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     HNAQ    1 NAQ 
CONECT      HAZ    1 CAZ 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     HOAF    1 OAF 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     HOAE    1 OAE 
END
HET    D5G             51
HETSYN     D5G SNJ-1715
HETNAM     D5G N~2~-(ANILINOCARBONOTHIOYL)-N-[(1S)-3-HYDROXY-1-
HETNAM   2 D5G (HYDROXYMETHYL)PROPYL]-L-LEUCINAMIDE
FORMUL      D5G    C17 H27 N3 O3 S1

RESIDUE   D5M     36
CONECT      O5*    2 C5*  P   
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  H1   C2* 
CONECT      O3*    2 C3*  H3* 
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
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      H3*    1 O3* 
CONECT      H1     1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H3P    1 O3P 
xxCONECT      H2P    1 O2P 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    D5M             36
HETNAM     D5M 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      D5M    C10 H14 N5 O6 P1

RESIDUE   D6G     28
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    D6G             28
HETNAM     D6G 2-DEOXY-GLUCOSE-6-PHOSPHATE
FORMUL      D6G    C6 H13 O8 P1

RESIDUE   D6P     30
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   O5   C6   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      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
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      H6     1 C6  
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   D76     59
CONECT      CZ7    4 NZ2 1HZ7 2HZ7 3HZ7 
CONECT      NZ2    3 CZ7  CZ3  CZ4 
CONECT      CZ3    4 NZ2  CZ2 1HZ3 2HZ3 
CONECT      CZ4    4 NZ2 1HZ4 2HZ4  CZ5 
CONECT      CZ5    4 CZ4  CZ6 1HZ5 2HZ5 
CONECT      CZ6    3 CZ5  NZ1  CZ2 
CONECT      CZ2    3 CZ3  CZ6  SZ1 
CONECT      NZ1    2 CZ6  CZ1 
CONECT      CZ1    3 NZ1  CC1  SZ1 
CONECT      SZ1    2 CZ2  CZ1 
CONECT      CC1    3 CZ1  NP2  OC1 
CONECT      OC1    1 CC1 
CONECT      NP2    3 CC1  CP2  CP3 
CONECT      CP3    4 NP2 1HP3 2HP3  CP4 
CONECT      CP4    4 CP3 1HP4 2HP4  NP1 
CONECT      CP2    4 NP2  CC2  HP2  CP1 
CONECT      CC2    3 CP2  NC2  OC2 
CONECT      OC2    1 CC2 
CONECT      NC2    3 CC2 1HC2 2HC2 
CONECT      CP1    4 CP2  NP1 1HP1 2HP1 
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  HN2  CN3 
CONECT      CN3    3 CN2  HN3  CN4 
CONECT      CN4    3 CN3  CN5  CN9 
CONECT      CN5    3 CN4  HN5  CN6 
CONECT      CN9    3 CN4  CN8  C10 
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     1HC2    1 NC2 
CONECT     2HC2    1 NC2 
CONECT      HP2    1 CP2 
CONECT     1HZ3    1 CZ3 
CONECT     2HZ3    1 CZ3 
CONECT     1HZ7    1 CZ7 
CONECT     2HZ7    1 CZ7 
CONECT     3HZ7    1 CZ7 
CONECT     1HZ4    1 CZ4 
CONECT     2HZ4    1 CZ4 
CONECT     1HZ5    1 CZ5 
CONECT     2HZ5    1 CZ5 
CONECT     1HP3    1 CP3 
CONECT     2HP3    1 CP3 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT      HN2    1 CN2 
CONECT      HN3    1 CN3 
CONECT      HN5    1 CN5 
CONECT      HN7    1 CN7 
CONECT      HN8    1 CN8 
CONECT      H10    1 C10 
END
HET    D76             59
HETSYN     D76 1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-
HETSYN   2 D76 2-YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-
HETSYN   3 D76 YLSULPHONYL)PIPERAZINE
HETNAM     D76 (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,
HETNAM   2 D76 5,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)
HETNAM   3 D76 CARBONYL]PIPERAZINE-2-CARBOXAMIDE
FORMUL      D76    C23 H24 N5 O4 CL1 S2

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   HN1  C3  
CONECT      C3     4 N1   H3   C4   C5  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C3   C4  1H5  2H5  
CONECT      C6     4 C1   H6   N2   C19 
CONECT      N2     3 C6   HN2  C7  
CONECT      C7     3 N2   O3   C8  
CONECT      O3     1 C7  
CONECT      C8     4 C7   H8   N3   C15 
CONECT      N3     3 C8   HN3  C9  
CONECT      C9     3 N3   O4   O5  
CONECT      O4     1 C9  
CONECT      O5     2 C9   C10 
CONECT      C10    4 O5  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  O6  
CONECT      O6     2 C11  C12 
CONECT      C12    4 O6  1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  O7  
CONECT      O7     2 C13  C14 
CONECT      C14    4 O7  1H14 2H14 3H14 
CONECT      C15    4 C8  1H15 2H15  C16 
CONECT      C16    4 C15  H16  C17  C18 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 C6  1H19 2H19  C20 
CONECT      C20    3 C19  C21  C25 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C20  C24  H25 
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN2    1 N2  
CONECT      H8     1 C8  
CONECT      HN3    1 N3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    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-
HETNAM   2 D7G DIOXOPROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC
HETNAM   3 D7G ACID 5-METHOXY-3-OXAPENTYL ESTER
FORMUL      D7G    C25 H37 N3 O7

RESIDUE   D7P     51
CONECT      N1'    3 C   1H1' 2H1' 
CONECT      N'     3 CA' 1HN' 2HN' 
CONECT      CA'    4 N'   C'   HA'  CB' 
CONECT      C'     3 CA'  N    O'  
CONECT      O'     1 C'  
CONECT      CB'    4 CA' 1HB' 2HB'  CG' 
CONECT      CG'    3 CB'  CD2  CD1 
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    CB   HA   C   
CONECT      C      3 N1'  CA   O   
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
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      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HH1    1 NH1 
CONECT      HH2    1 NH2 
CONECT      HNE    1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT      HA'    1 CA' 
CONECT     1HN'    1 N'  
CONECT     2HN'    1 N'  
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ'    1 CZ' 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
END
HET    D7P             51
HETSYN     D7P D-PHENYLALANINE-D-NITROARGININE AMIDE
HETNAM     D7P D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)
HETNAM   2 D7P METHYL]-D-ORNITHINAMIDE
FORMUL      D7P    C15 H25 N7 O4

RESIDUE   D91     64
CONECT      C18    4 N17  H18  C19  C7  
CONECT      C19    4 C18  N12 1H19 2H19 
CONECT      N17    3 C18  C16  C20 
CONECT      C16    4 N17  C15 1H16 2H16 
CONECT      C15    4 C16  N12 1H15 2H15 
CONECT      N12    3 C19  C15  S11 
CONECT      S11    4 N12  C8   O13  O14 
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   C1  CL   
CONECT     CL      1 C6  
CONECT      C3     3 C4   N7   C2  
CONECT      N7     3 C8   C3   HN7 
CONECT      C2     3 C3   H2   C1  
CONECT      C1     3 C6   C2   H1  
CONECT      C20    3 N17  O22  C21 
CONECT      O22    1 C20 
CONECT      C21    3 C20  N27  N23 
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  C33  C29 
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 1H7  2H7   C10 
CONECT      C10    4 C7   H10  C11  C12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      HN7    1 N7  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H26    1 C26 
CONECT      H24    1 C24 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    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-
HETNAM   2 D91 YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE
FORMUL      D91    C26 H27 N6 O3 CL1 S1

RESIDUE   D9G     52
CONECT      CAC    41HAC 2HAC 3HAC  CAD 
CONECT      CAD    4 CAC 1HAD 2HAD  CAE 
CONECT      CAE    4 CAD 1HAE 2HAE  CAF 
CONECT      CAF    4 CAE 1HAF 2HAF  CAG 
CONECT      CAG    4 CAF 1HAG 2HAG  CAH 
CONECT      CAH    4 CAG 1HAH 2HAH  CAI 
CONECT      CAI    4 CAH 1HAI 2HAI  CAJ 
CONECT      CAJ    4 CAI 1HAJ 2HAJ  CAK 
CONECT      CAK    4 CAJ 1HAK 2HAK  CAL 
CONECT      CAL    4 CAK 1HAL 2HAL  CAM 
CONECT      CAM    4 CAL 1HAM 2HAM  CAN 
CONECT      CAN    4 CAM 1HAN 2HAN  NAO 
CONECT      NAO    4 CAN  CAS  CAA  CAP 
CONECT      CAS    4 NAO 1HAS 2HAS 3HAS 
CONECT      CAA    4 NAO 1HAA 2HAA 3HAA 
CONECT      CAP    4 NAO 1HAP 2HAP  CAQ 
CONECT      CAQ    3 CAP  OAB  OAR 
CONECT      OAB    1 CAQ 
CONECT      OAR    1 CAQ 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     3HAS    1 CAS 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
END
HET    D9G             52
HETNAM     D9G N-DODECYL-N,N-DIMETHYLGLYCINATE
FORMUL      D9G    C16 H33 N1 O2

RESIDUE   DA      36
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT      H3T    1 O3* 
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   C2   N2  
CONECT      N2     3 C7  1HN2 2HN2 
CONECT      C2     3 C7   C3   H2  
CONECT      C3     3 C2   C5   H3  
CONECT      C5     3 C3   N3   C4  
CONECT      N3     3 C5  1HN3 2HN3 
CONECT      C4     3 N1   C5   H4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
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 1HC1 2HC1 3HC1 
CONECT      C2     4 NH1 1HC2 2HC2 3HC2 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     4 CG   NE  1HCD 2HCD 
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   OA1  OA2 
CONECT      OA1    1 C   
CONECT      OA2    2 C   HOA2 
xxCONECT     HOA2    1 OA2 
CONECT      HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT      HNE    1 NE  
CONECT     HNH2    1 NH2 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     3HC2    1 C2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
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  1HN1 2HN1 
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  1H3  2H3  
CONECT      C4     4 O3   C3   C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 N2   C5   C7  
CONECT      C7     3 O4   C6   O5  
CONECT      O5     2 C7   HO5 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
xxCONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO5    1 O5  
END
HET    DA3             24
HETNAM     DA3 (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)
HETNAM   2 DA3 PROPANOIC ACID
FORMUL      DA3    C7 H10 N2 O5

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  1HN9 2HN9 3HN9 
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 1HND 
CONECT      CD2    4 ND1  CD3 1HD2 2HD2 
CONECT      CD3    4 CD2  ND2 1HD3 2HD3 
CONECT      ND2    3 CD3  CD7  CD8 
CONECT      CD7    4 ND2 1HD7 2HD7 3HD7 
CONECT      CD8    4 ND2 1HD8 2HD8 3HD8 
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     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT     3HN9    1 N9  
CONECT      H10    1 N10 
CONECT     1HND    1 ND1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD7    1 CD7 
CONECT     2HD7    1 CD7 
CONECT     3HD7    1 CD7 
CONECT     1HD8    1 CD8 
CONECT     2HD8    1 CD8 
CONECT     3HD8    1 CD8 
END
HET    DA5             45
HETSYN     DA5 5BR20686
HETNAM     DA5 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-
HETNAM   2 DA5 CARBOXAMIDE
FORMUL      DA5    C18 H21 N4 O1 BR1 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  1HN9 2HN9 3HN9 
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 1HND 
CONECT      CD2    4 ND1  CD3 1HD2 2HD2 
CONECT      CD3    4 CD2  ND2 1HD3 2HD3 
CONECT      ND2    3 CD3  CD7  CD8 
CONECT      CD7    4 ND2 1HD7 2HD7 3HD7 
CONECT      CD8    4 ND2 1HD8 2HD8 3HD8 
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     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT     3HN9    1 N9  
CONECT      H10    1 N10 
CONECT     1HND    1 ND1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD7    1 CD7 
CONECT     2HD7    1 CD7 
CONECT     3HD7    1 CD7 
CONECT     1HD8    1 CD8 
CONECT     2HD8    1 CD8 
CONECT     3HD8    1 CD8 
END
HET    DA6             45
HETSYN     DA6 6BR20686
HETNAM     DA6 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-
HETNAM   2 DA6 CARBOXAMIDE
FORMUL      DA6    C18 H21 N4 O1 BR1 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  1HN9 2HN9 
CONECT      C15    3 C4   O15  N16 
CONECT      O15    1 C15 
CONECT      N16    3 C15  C17  H16 
CONECT      C17    4 N16  C18 1H17 2H17 
CONECT      C18    4 C17  N19 1H18 2H18 
CONECT      N19    3 C18  C20  C21 
CONECT      C20    4 N19 1H20 2H20 3H20 
CONECT      C21    4 N19 1H21 2H21 3H21 
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     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT      H16    1 N16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    DA7             43
HETNAM     DA7 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-
HETNAM   2 DA7 CARBOXAMIDE
FORMUL      DA7    C18 H19 N4 O1 F1

RESIDUE   DAA     39
CONECT      CA     4 C    CB  1HCA 2HCA 
CONECT      C      3 CA   OI1  OI2 
CONECT      OI1    1 C   
CONECT      OI2    2 C    HI2 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     4 CG   CE  1HCD 2HCD 
CONECT      CE     4 CD   CZ  1HCE 2HCE 
CONECT      CZ     4 CE   CH   N1   HCZ 
CONECT      CH     4 CZ   CS   N2   HCH 
CONECT      CS     4 CH  1HCS 2HCS 3HCS 
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  1HN2 2HN2 
CONECT     AL      4 O11  F1   F2   F3  
CONECT      F1     1AL   
CONECT      F2     1AL   
CONECT      F3     1AL   
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
xxCONECT      HI2    1 OI2 
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT      HCZ    1 CZ  
CONECT      HCH    1 CH  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HCS    1 CS  
CONECT     2HCS    1 CS  
CONECT     3HCS    1 CS  
CONECT      HN1    1 N1  
END
HET    DAA             39
HETNAM     DAA 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM
HETNAM   2 DAA FLUORIDE
FORMUL      DAA    C10 H19 N2 O4 AL1 F3

RESIDUE   DAB     18
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   ND  1HG  2HG  
CONECT      ND     3 CG  1HD  2HD  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 ND  
CONECT     2HD     1 ND  
xxCONECT      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 C2   O1   S   
CONECT      O1     1 C1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      S      2 C1   C1' 
CONECT      C1'    4 S    C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  N3' 1H2' 2H2' 
CONECT      N3'    3 C2'  C4'  HN' 
CONECT      C4'    3 N3'  C5'  O4' 
CONECT      O4'    1 C4' 
CONECT      C5'    4 C4' 1H5' 2H5' 3H5' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      HN'    1 N3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     3H5'    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 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1BE   
CONECT      F2     1BE   
CONECT      F3     1BE   
CONECT      PB     4 OB1  OB2  OB3  OA3 
CONECT      OB1    1 PB  
CONECT      OB2    2 PB  2HOB 
CONECT      OB3    2BE    PB  
CONECT      OA3    2 PB   PA  
CONECT      PA     4 OA3  OA1  OA2  OE2 
CONECT      OA1    2 PA  2HOA 
CONECT      OA2    1 PA  
CONECT      OE2    2 PA   CA1 
CONECT      NA3    3 CA2  C1  1HNA 
CONECT      CA2    4 NA3  CA1 1HA2 2HA2 
CONECT      CA1    4 OE2  CA2 1HA1 2HA1 
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     2HOB    1 OB2 
xxCONECT     2HOA    1 OA1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HNA    1 NA3 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
END
HET    DAE             38
HETNAM     DAE O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM
HETNAM   2 DAE TRIFLUORIDE
FORMUL      DAE    C8 H10 N3 O11 BE1 F3 P2

RESIDUE   DAF     44
CONECT      C1     4 C2   O5  1H1  2H1  
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  1H6  2H6  3H6  
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 1H7H 2H7H 
CONECT      O2H    2 C2H 'HO2 
CONECT      O3H    2 C3H 'HO3 
CONECT      O4H    2 C4H 'HO4 
CONECT      O7H    2 C7H  HO7 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     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     1H7H    1 C7H 
CONECT     2H7H    1 C7H 
CONECT     'HO2    1 O2H 
CONECT     'HO3    1 O3H 
CONECT     'HO4    1 O4H 
CONECT      HO7    1 O7H 
END
HET    DAF             44
HETNAM     DAF 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX
HETNAM   2 DAF -5-ENYL)AMINO)FRUCTOSE
FORMUL      DAF    C13 H23 N1 O7

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  1H6  2H6  3H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      N4     3 C4  1HN4 2HN4 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    DAG             24
HETNAM     DAG 4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE
FORMUL      DAG    C6 H13 N1 O4

RESIDUE   DAH     25
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  1HB  2HB  
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  HOE 
CONECT      OZ     2 CZ   HOZ 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HOE    1 OE2 
CONECT      HOZ    1 OZ  
xxCONECT      HXT    1 OXT 
END
HET    DAH             25
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  H28  C27 
CONECT      C13    4 C28  C15  H13  C12 
CONECT      C15    3 C13  C16  C14 
CONECT      C16    3 C15  C10  C17 
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  C10  C9  
CONECT      C9     3 C11  H9   C8  
CONECT      C8     3 C9   H8   C7  
CONECT      C7     3 C8   H7   C6  
CONECT      C6     3 C12  C7   H6  
CONECT      C27    4 C28  C26  C10  H27 
CONECT      C10    4 C16  C11  C27  C5  
CONECT      C5     4 C10  O4  1H5  2H5  
CONECT      O4     2 C5   HO4 
CONECT      C26    3 C27  N25  O22 
CONECT      O22    1 C26 
CONECT      N25    3 C24  C26  C21 
CONECT      C21    4 N25 1H21 2H21  C20 
CONECT      C20    4 C21 1H20 2H20  C3  
CONECT      C3     4 C20 1H3  2H3   C2  
CONECT      C2     4 C3  1H2  2H2   C1  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H14    1 C14 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H13    1 C13 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    DAI             53
HETSYN     DAI (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-
HETSYN   2 DAI AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE
HETNAM     DAI (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-
HETNAM   2 DAI TETRAHYDRO-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,
HETNAM   3 DAI 3(2H)-DIONE
FORMUL      DAI    C24 H25 N1 O3

RESIDUE   DAJ     34
CONECT      C1     41H1  2H1   C2   C4  
CONECT      C2     4 C1   H2   N1   C3  
CONECT      N1     4 C2  1HN  2HN  3HN  
CONECT      C3     4 C2  1H3  2H3   N2  
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  1H13 2H13 3H13 
CONECT      C7     3 C6   N3   C8  
CONECT      N3     3 C7  4HN  5HN  
CONECT      O2     1 C8  
CONECT      C8     3 C11  C7   O2  
CONECT      C9     3 C4   C11  C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1HN     1 N1  
CONECT     2HN     1 N1  
CONECT     3HN     1 N1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     4HN     1 N3  
CONECT     5HN     1 N3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    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  2H2  
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  1HN6 2HN6 
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   N9  1H8  
CONECT      N9     3 C4   C8   C1' 
CONECT      C1'    4 N9   C2'  O4' 1H1' 
CONECT      C2'    4 C1'  O2'  C3' 1H2' 
CONECT      O2'    2 C2' 1HO2 
CONECT      C3'    4 C2'  O3'  C4' 1H3' 
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' 1H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
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 1HP9 2HP9 
CONECT      CPA    4 CP8 1HPA 2HPA 3HPA 
CONECT      CPB    4 CP8 1HPB 2HPB 3HPB 
CONECT      CP7    4 CP8  OP3  CP6 1HP7 
CONECT      OP3    2 CP7 1HO3 
CONECT      CP6    3 CP7  OP2  NP2 
CONECT      OP2    1 CP6 
CONECT      NP2    3 CP6  CP5 1HN2 
CONECT      CP5    4 NP2  CP4 1HP5 2HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2 1HN1 
CONECT      CP2    4 NP1  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  S   1HP1 2HP1 
CONECT      S      2 CP1  CD1 
CONECT      CD7    3 CD6  CD8  ND1 
CONECT      CD6    3 CD7  CD5 1HD6 
CONECT      CD5    3 CD6  CD4 1HD5 
CONECT      CD4    3 CD5  CD9  CD3 
CONECT      CD9    3 CD4  CD8 1HD9 
CONECT      CD8    3 CD7  CD9 1HD8 
CONECT      ND1    3 CD7  CDA  CDB 
CONECT      CDA    4 ND1 1HDA 2HDA 3HDA 
CONECT      CDB    4 ND1 1HDB 2HDB 3HDB 
CONECT      CD3    3 CD4  CD2 1HD3 
CONECT      CD2    3 CD3  CD1 1HD2 
CONECT      CD1    3 S    CD2  OD1 
CONECT      OD1    1 CD1 
CONECT     1HDB    1 CDB 
CONECT     2HDB    1 CDB 
CONECT     3HDB    1 CDB 
CONECT     1HDA    1 CDA 
CONECT     2HDA    1 CDA 
CONECT     3HDA    1 CDA 
CONECT     1HD8    1 CD8 
CONECT     1HD9    1 CD9 
CONECT     1HD6    1 CD6 
CONECT     1HD5    1 CD5 
CONECT     1HD3    1 CD3 
CONECT     1HD2    1 CD2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HN1    1 NP1 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HN2    1 NP2 
CONECT     1HO3    1 OP3 
CONECT     1HPA    1 CPA 
CONECT     2HPA    1 CPA 
CONECT     3HPA    1 CPA 
CONECT     1HPB    1 CPB 
CONECT     2HPB    1 CPB 
CONECT     3HPB    1 CPB 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H4'    1 C4' 
CONECT     1H3'    1 C3' 
CONECT     1HO2    1 O2' 
CONECT     1H2'    1 C2' 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H8     1 C8  
CONECT     1H1'    1 C1' 
CONECT     2H2     1 C2  
xxCONECT      H22    1 O22 
xxCONECT      H12    1 O12 
xxCONECT      H33    1 O33 
xxCONECT      H32    1 O32 
CONECT     1HP7    1 CP7 
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    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    DAL             13
HETNAM     DAL D-ALANINE
FORMUL      DAL    C3 H7 N1 O2

RESIDUE   DAM     14
CONECT      N      3 CA   CM   HN  
CONECT      CM     4 N   1HM  2HM  3HM  
CONECT      CA     3 N    CB   C   
CONECT      CB     3 CA  1HB  2HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      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   O4   C5   H4  
CONECT      C5     4 C4   N5   C6   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  1H9  2H9  
CONECT      C10    3 N5   C11  O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
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     1HOB    1 O1B 
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      HO7    1 O7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    DAN             37
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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    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 1HN3 2HN3 
CONECT      C1*    3 C2   C2*  C6* 
CONECT      C2*    3 C1*  C3*  H2* 
CONECT      C3*    3 C2*  C4*  H3* 
CONECT      C4*    3 C3*  C11  C5* 
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 1HN5 2HN5 
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     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H5*    1 C5* 
CONECT      H6*    1 C6* 
CONECT      HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    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     1BE   
CONECT      F2     1BE   
CONECT      F3     1BE   
CONECT      PB     4 OB1  OB2  OB3  OA3 
CONECT      OB1    1 PB  
CONECT      OB2    2 PB  2HOB 
CONECT      OB3    2BE    PB  
CONECT      OA3    2 PB   PA  
CONECT      PA     4 OA3  OA1  OA2  OE2 
CONECT      OA1    2 PA  2HOA 
CONECT      OA2    1 PA  
CONECT      OE2    2 PA   CA1 
CONECT      NA3    3 CA3  C1  1HNA 
CONECT      CA2    4 CA3  CA1 1HA2 2HA2 
CONECT      CA1    4 OE2  CA2 1HA1 2HA1 
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 1HA3 2HA3 
xxCONECT     2HOB    1 OB2 
xxCONECT     2HOA    1 OA1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HNA    1 NA3 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
END
HET    DAQ             41
HETNAM     DAQ O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM
HETNAM   2 DAQ TRIFLUORIDE
FORMUL      DAQ    C9 H12 N3 O11 BE1 F3 P2

RESIDUE   DAR     27
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
xxCONECT      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    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HD2    1 OD2 
xxCONECT      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  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    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  1HC6 2HC6 
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  OH4P 
CONECT      OPP    2 P2   P   
CONECT      P      4 OPP  O1P  O2P  O5, 
CONECT      O1P    1 P   
CONECT      O2P    2 P   OH2P 
CONECT      O5,    2 P    C5, 
CONECT      C5,    4 O5,  C4, 1HC5 2HC5 
CONECT      C4,    4 C5,  O4,  C3, CH4, 
CONECT      O4,    2 C4,  C1, 
CONECT      C3,    4 C4,  O3,  C2, CH3, 
CONECT      O3,    2 C3, OH3, 
CONECT      C2,    4 C3,  C1, 1HC2 2HC2 
CONECT      C1,    4 O4,  C2,  N11 CH1, 
CONECT      N11    3 C1,  C61  C21 
CONECT      C61    3 N11  C51 CH61 
CONECT      C51    3 C61  C5A  C41 
CONECT      C5A    4 C51 1H5A 2H5A 3H5A 
CONECT      C21    3 N11  O21  N31 
CONECT      O21    1 C21 
CONECT      N31    3 C21  C41 NH31 
CONECT      C41    3 C51  N31  O41 
CONECT      O41    1 C41 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT     CH61    1 C61 
CONECT     NH31    1 N31 
CONECT     CH1,    1 C1, 
CONECT     1HC2    1 C2, 
CONECT     2HC2    1 C2, 
CONECT     OH3,    1 O3, 
CONECT     CH3,    1 C3, 
CONECT     CH4,    1 C4, 
xxCONECT     OH4P    1 O4P 
xxCONECT     OH2P    1 O2P 
CONECT      HC1    1 C1  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HO6    1 O6  
CONECT      HC4    1 C4  
CONECT      HO4    1 O4  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT     1HC5    1 C5, 
CONECT     2HC5    1 C5, 
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  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     4 CG   NE  1HCD 2HCD 
CONECT      NE     4 CD   HT1  HT2  HT3 
CONECT      C      3 OT1  OT2  CA  
CONECT      CA     4 CB   C   1HCA 2HCA 
CONECT      HT1    1 NE  
CONECT      HT2    1 NE  
CONECT      HT3    1 NE  
CONECT     HOT1    1 OT1 
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
END
HET    DAV             20
HETNAM     DAV DELTA-AMINO VALERIC ACID
FORMUL      DAV    C5 H12 N1 O2 1+

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  1H9  2H9  
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 1HD2 2HD2 
CONECT      CD3    4 CD2  ND2 1HD3 2HD3 
CONECT      ND2    4 CD3  CD7  CD8  HD2 
CONECT      CD7    4 ND2 1HD7 2HD7 3HD7 
CONECT      CD8    4 ND2 1HD8 2HD8 3HD8 
CONECT     1HD7    1 CD7 
CONECT     2HD7    1 CD7 
CONECT     3HD7    1 CD7 
CONECT     1HD8    1 CD8 
CONECT     2HD8    1 CD8 
CONECT     3HD8    1 CD8 
CONECT      HD2    1 ND2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT      HD1    1 ND1 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H9     1 N9  
CONECT     2H9     1 N9  
CONECT      H10    1 N10 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
END
HET    DAX             45
HETNAM     DAX 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-
HETNAM   2 DAX CARBOXAMIDE
FORMUL      DAX    C18 H21 N4 O1 BR1 2+

RESIDUE   DB0     38
CONECT      CAL    3 CAS  CAG  CAM 
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  CAJ  CAP 
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 1HAF 2HAF 
CONECT      NAB    3 CAF  CAA  CAC 
CONECT      CAA    4 NAB 1HAA 2HAA 3HAA 
CONECT      CAC    4 NAB  CAD 1HAC 2HAC 
CONECT      CAD    2 CAC  CAE 
CONECT      CAE    2 CAD  HAE 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT      HAE    1 CAE 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT      HAK    1 CAK 
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 
END
HET    DB0             38
HETNAM     DB0 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-
HETNAM   2 DB0 YNYLAMINE
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 1HN1 2HN1 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H13    1 C13 
CONECT      H10    1 C10 
CONECT      H7     1 C7  
CONECT      HO4    1 O4  
CONECT      HO1    1 O1  
END
HET    DB1             18
HETSYN     DB1 TRENCAM-3,2-HOPO
HETNAM     DB1 2,3-DIHYDROXYBENZAMIDE
FORMUL      DB1    C7 H7 N1 O3

RESIDUE   DBA     25
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   O1' 1H2  2H2  
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' 1HM2 2HM2 3HM2 
CONECT      CM6    4 C6' 1HM6 2HM6 3HM6 
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      O1'    2 C2   C1' 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
xxCONECT      HO2    1 O2  
END
HET    DBA             25
HETNAM     DBA (2,6-DIMETHYL-PHENOXY)-ACETIC ACID
FORMUL      DBA    C10 H12 O3

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  1H5  2H5  
CONECT      C6     4 O1   C5  1H6  2H6  
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 1H19 2H19 
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      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H13    1 N13 
xxCONECT      H12    1 O12 
xxCONECT      H17    1 O17 
END
HET    DBD             45
HETNAM     DBD 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-
HETNAM   2 DBD (OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-
HETNAM   3 DBD CARBOXYLIC ACID
FORMUL      DBD    C18 H14 N2 O9 S2

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 
xxCONECT      HO2    1 O2  
xxCONECT      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 C10  C14  N15 
CONECT      N15    3 C15 1H15 2H15 
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  3HNG 
CONECT      PG     4 N3G  O1G  O2G  N3B 
CONECT      O1G    2 PG  1HOG 
CONECT      O2G    1 PG  
CONECT      N3B    3 PG   PB  3HNB 
CONECT      PB     4 N3B  O1B  O2B  O3A 
CONECT      O1B    2 PB  1HOB 
CONECT      O2B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    2 PA  1HOA 
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
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      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     HO2*    1 O2* 
CONECT     HO3*    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     1HOA    1 O1A 
xxCONECT     1HOB    1 O1B 
xxCONECT     1HOG    1 O1G 
CONECT     3HNB    1 N3B 
CONECT     3HNG    1 N3G 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
END
HET    DBG             74
HETSYN     DBG DABP-GPPNHP
HETNAM     DBG 3-AMINOBENZOPHENONE-4-YL-
HETNAM   2 DBG AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE
HETNAM   3 DBG 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     HC15    1 C15 
CONECT     HC12    1 C12 
CONECT      HC9    1 C9  
CONECT      HO6    1 O6  
CONECT      HO3    1 O3  
CONECT     HO17    1 O17 
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' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N1   C2' 
CONECT      N1     3 C1'  C8   C2  
CONECT      C8     3 N1   C7   C9  
CONECT      C7     3 C8   H7   C6  
CONECT      C6     3 C7   C11  C5  
CONECT      C11    4 C6  1H11 2H11 3H11 
CONECT      C10    41H10 2H10 3H10  C5  
CONECT      C5     3 C6   C10  C4  
CONECT      C4     3 C5   H4   C9  
CONECT      C9     3 C8   C4   N3  
CONECT      N3     2 C9   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2' 1HO2 
CONECT      C3'    4 O3'  C4'  C2'  H3' 
CONECT      O3P    2 P    HO3 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H2'    1 C2' 
CONECT     1HO2    1 O2' 
CONECT      H3'    1 C3' 
xxCONECT      HO3    1 O3P 
xxCONECT      HO2    1 O2P 
CONECT      HO5    1 O5' 
END
HET    DBI             43
HETSYN     DBI DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE
HETNAM     DBI PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-
HETNAM   2 DBI YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL]
HETNAM   3 DBI ESTER
FORMUL      DBI    C14 H19 N2 O7 P1

RESIDUE   DBL    156
CONECT      C1     4 N2  1HC  2HC  3HC  
CONECT      N2     3 C1   C3  2HN  
CONECT      C3     4 N2   C4   C6   HA  
CONECT      C4     3 C3   O5   N10 
CONECT      O5     1 C4  
CONECT      C6     4 C3   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8   C9  7HC  
CONECT      C8     4 C7  1HA  2HB  3HD  
CONECT      C9     4 C7  1HB  2HD  3HE  
CONECT      N10    3 C4   C11 1HN0 
CONECT     CL1     1 C19 
CONECT     CL2     1 C64 
CONECT      C11    4 N10  C12  C14 1HC1 
CONECT      C12    3 C11  O13  N24 
CONECT      O13    1 C12 
CONECT      C14    4 C11  O15  C16 1HC4 
CONECT      O15    2 C14 1HO5 
CONECT      C16    3 C14  C17  C18 
CONECT      C17    3 C16  C19 1HC7 
CONECT      C18    3 C16  C20 1HC8 
CONECT      C19    3CL1   C17  C21 
CONECT      C20    3 C18  C21 2HC0 
CONECT      C21    3 C19  C20  O22 
CONECT      O22    2 C21  C40 
CONECT      N24    3 C12  C25 2HN4 
CONECT      C25    4 N24  C26  C28 2HC5 
CONECT      C26    3 C25  O27  N32 
CONECT      O27    1 C26 
CONECT      C28    4 C25  C29 1H28 2H28 
CONECT      C29    3 C28  O30  N31 
CONECT      O30    1 C29 
CONECT      N31    3 C29 1H31 2H31 
CONECT      N32    3 C26  C33 3HN2 
CONECT      C33    4 N32  C34  C36 3HC3 
CONECT      C34    3 C33  O35  N43 
CONECT      O35    1 C34 
CONECT      C36    3 C33  C37  C38 
CONECT      C37    3 C36  C39 3HC7 
CONECT      C38    3 C36  C40 3HC8 
CONECT      C39    3 C37  C41  O66 
CONECT      C40    3 O22  C38  C41 
CONECT      C41    3 C39  C40  O42 
CONECT      O42    2 C41 4HO2 
CONECT      N43    3 C34  C44 4HN3 
CONECT      C44    4 N43  C45  C47 4HC4 
CONECT      C45    3 C44  O46  N54 
CONECT      O46    1 C45 
CONECT      C47    3 C44  C48  C49 
CONECT      C48    3 C47  C50 4HC8 
CONECT      C49    3 C47  C51 4HC9 
CONECT      C50    3 C48  C52  C73 
CONECT      C51    3 C49  C52 5HC1 
CONECT      C52    3 C50  C51  O53 
CONECT      O53    2 C52 5HO3 
CONECT      N54    3 C45  C55 5HN4 
CONECT      C55    4 N54  C56  C58 5HC5 
CONECT      C56    3 C55  O57  N68 
CONECT      O57    1 C56 
CONECT      C58    4 C55  O59  C60 5HC8 
CONECT      O59    2 C58  C1' 
CONECT      C60    3 C58  C61  C62 
CONECT      C61    3 C60  C63 6HC1 
CONECT      C62    3 C60  C64 6HC2 
CONECT      C63    3 C61  C65 6HC3 
CONECT      C64    3CL2   C62  C65 
CONECT      C65    3 C63  C64  O66 
CONECT      O66    2 C39  C65 
CONECT      N68    3 C56  C69 6HN8 
CONECT      C69    4 N68  C70  C72 6HC9 
CONECT      C70    3 C69  O71  O80 
CONECT      O71    1 C70 
CONECT      C72    3 C69  C73  C74 
CONECT      C73    3 C50  C72  C75 
CONECT      C74    3 C72  C77 7HC4 
CONECT      C75    3 C73  C76  O79 
CONECT      C76    3 C75  C77 7HC6 
CONECT      C77    3 C74  C76  O78 
CONECT      O78    2 C77 7HO8 
CONECT      O79    2 C75 7HO9 
CONECT      O80    2 C70 8HO0 
CONECT      C1'    4 O59  C2'  O6' 1HC' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT     1HC     1 C1  
CONECT      C3'    4 C2'  C4'  C7'  N8' 
CONECT     2HC     1 C1  
CONECT      C4'    4 C3'  C5'  O9'  O1" 
CONECT     3HC     1 C1  
CONECT      C5'    4 C4'  O6'  C2" 5HC' 
CONECT     2HN     1 N2  
CONECT      HA     1 C3  
CONECT      O6'    2 C1'  C5' 
CONECT      C7'    4 C3' 1H7' 2H7' 3H7' 
CONECT     1HC6    1 C6  
CONECT      N8'    3 C3' 1H8' 2H8' 
CONECT     2HC6    1 C6  
CONECT      O9'    2 C4' OH9' 
CONECT     1HN0    1 N10 
CONECT      O1"    2 C4' 1HO" 
CONECT     7HC     1 C7  
CONECT      C2"    4 C5' 1H2" 2H2" 3H2" 
CONECT     1HA     1 C8  
CONECT     2HB     1 C8  
CONECT     3HD     1 C8  
CONECT     1HB     1 C9  
CONECT     2HD     1 C9  
CONECT     3HE     1 C9  
CONECT     1HC1    1 C11 
CONECT     1HC4    1 C14 
CONECT     2HN4    1 N24 
CONECT     1HO5    1 O15 
CONECT     1HC7    1 C17 
CONECT     1HC8    1 C18 
CONECT     2HC0    1 C20 
CONECT     2HC5    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3HN2    1 N32 
CONECT     1H31    1 N31 
CONECT     2H31    1 N31 
CONECT     3HC3    1 C33 
CONECT     4HN3    1 N43 
CONECT     3HC7    1 C37 
CONECT     3HC8    1 C38 
CONECT     4HO2    1 O42 
CONECT     4HC4    1 C44 
CONECT     5HN4    1 N54 
CONECT     4HC8    1 C48 
CONECT     4HC9    1 C49 
CONECT     5HC1    1 C51 
CONECT     5HO3    1 O53 
CONECT     5HC5    1 C55 
CONECT     5HC8    1 C58 
CONECT     6HN8    1 N68 
CONECT     1HC'    1 C1' 
CONECT     6HC1    1 C61 
CONECT     6HC2    1 C62 
CONECT     6HC3    1 C63 
CONECT     6HC9    1 C69 
CONECT     8HO0    1 O80 
CONECT     7HC4    1 C74 
CONECT     7HC6    1 C76 
CONECT     7HO9    1 O79 
CONECT     7HO8    1 O78 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    1 C7' 
CONECT     1H8'    1 N8' 
CONECT     2H8'    1 N8' 
CONECT     5HC'    1 C5' 
CONECT     1HO"    1 O1" 
CONECT     1H2"    1 C2" 
CONECT     2H2"    1 C2" 
CONECT     3H2"    1 C2" 
CONECT     OH9'    1 O9' 
END
HET    DBL            156
HETNAM     DBL DEGLUCOBALHIMYCIN
FORMUL      DBL    C60 H65 N9 O20 CL2

RESIDUE   DBM     36
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5'  H1   C6'  C4' 
CONECT      C6'    4 C5' 1H6' 2H6' 3H6' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C8   C4  
CONECT      C8     3 N9   H8   N7  
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   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   C7  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  H3  
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H4  
CONECT      H5'    1 O5' 
CONECT      H1     1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    1 C6' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     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 1H27 2H27 
CONECT      C28    4 C27  N23 1H28 2H28 
CONECT      C29    4 C30  N25 1H29 2H29 
CONECT      C30    4 C29  N26 1H30 2H30 
CONECT      C1     3 C15  C5   S2  
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   C20  C16 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C24  C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C15  C19  H20 
CONECT      C21    3 C13  N23  N22 
CONECT      N22    3 C27  C21  H22 
CONECT      N23    2 C28  C21 
CONECT      C24    3 C18  N26  N25 
CONECT      N25    3 C29  C24  H25 
CONECT      N26    2 C30  C24 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H25    1 N25 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H10    1 N10 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H22    1 N22 
END
HET    DBN             50
HETSYN     DBN DB819
HETNAM     DBN 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-
HETNAM   2 DBN 1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE
FORMUL      DBN    C23 H20 N6 S1

RESIDUE   DBO     70
CONECT      N1     3 C3   HN1  C45 
CONECT      C3     4 N1   C5   H3   C31 
CONECT      C5     4 C3   O7   H5   C9  
CONECT      O7     2 C5   HO7 
CONECT      C9     4 C5  1H9  2H9   N12 
CONECT      N12    3 C9   H12  C14 
CONECT      C14    4 N12 1H14 2H14  C17 
CONECT      C17    3 C14  C18  C25 
CONECT      C18    3 C17  H18  C20 
CONECT      C20    3 C18  C21  C27 
CONECT      C21    3 C20  H21  C23 
CONECT      C23    3 C21  H23  C25 
CONECT      C25    3 C17  C23  H25 
CONECT      C27    4 C20 1H27 2H27 3H27 
CONECT      C31    4 C3  1H31 2H31  C34 
CONECT      C34    3 C31  C35  C43 
CONECT      C35    3 C34  H35  C37 
CONECT      C37    3 C35  H37  C39 
CONECT      C39    3 C37  H39  C41 
CONECT      C41    3 C39  H41  C43 
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  H48  C50 
CONECT      C50    3 C48  C51  C58 
CONECT      C51    3 C50  O60  C52 
CONECT      C52    3 C51  H52  C54 
CONECT      C54    3 C52  H54  C56 
CONECT      C56    3 C54  H56  C58 
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  H63  C65 
CONECT      C65    3 C63  H65  C67 
CONECT      C67    3 C65  H67  C69 
CONECT      C69    3 C61  C67  H69 
CONECT      HO7    1 O7  
CONECT      H5     1 C5  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H12    1 N12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H48    1 C48 
CONECT      H63    1 C63 
CONECT      H65    1 C65 
CONECT      H67    1 C67 
CONECT      H69    1 C69 
CONECT      H52    1 C52 
CONECT      H54    1 C54 
CONECT      H56    1 C56 
CONECT      H58    1 C58 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H35    1 C35 
CONECT      H37    1 C37 
CONECT      H39    1 C39 
CONECT      H41    1 C41 
CONECT      H43    1 C43 
END
HET    DBO             70
HETNAM     DBO N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)
HETNAM   2 DBO AMINO]PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE
FORMUL      DBO    C33 H32 N2 O3

RESIDUE   DBP     19
CONECT      N      3 CB  1HN  1HN2 
CONECT      CB     4 N    CG  1HB1 1HB2 
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CE1    3 CD1  CZ  1HC1 
CONECT      CD2    3 CG   CE2 1HC2 
CONECT      CE2    3 CD2  CZ   NE2 
CONECT      CZ     3 CE1  CE2 1HCZ 
CONECT      NE2    3 CE2 1HE2 2HE2 
CONECT     1HE2    1 NE2 
CONECT     2HE2    1 NE2 
CONECT     1HN     1 N   
CONECT     1HC2    1 CD2 
CONECT     1HCZ    1 CZ  
CONECT     1HC1    1 CE1 
CONECT     1HD1    1 CD1 
CONECT     1HB1    1 CB  
CONECT     1HB2    1 CB  
CONECT     1HN2    1 N   
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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C4     3 C5   C3   N1  
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 1HN5 2HN5 
CONECT      N3     3 C11  C10  HN3 
CONECT      C10    3 C9   N3   O2  
CONECT      O2     1 C10 
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      HN3    1 N3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
END
HET    DBQ             29
HETNAM     DBQ DEBROMOHYMENIALDISINE
FORMUL      DBQ    C11 H11 N5 O2

RESIDUE   DBR     72
CONECT      C1     4 C5   C2  1H1  2H1  
CONECT      C2     4 C1   C4   C3   H2  
CONECT      C3     4 C2   C8  1H3  2H3  
CONECT      C4     4 C2   C9  1H4  2H4  
CONECT      C5     4 C1   C6   C7   H5  
CONECT      C6     4 C5   C8  1H6  2H6  
CONECT      C7     4 C5   C9  1H7  2H7  
CONECT      C8     4 C3   C6   C10  H8  
CONECT      C9     4 C4   C7   C11  C10 
CONECT      C10    4 C8   C9  1H10 2H10 
CONECT      C11    4 C9   N12  O17  H11 
CONECT      N12    3 C11  C13  H12 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  N31 1H16 2H16 
CONECT      O17    1 C11 
CONECT      N31    3 C16  S33  H31 
CONECT      S33    4 N31  C18  O32  O34 
CONECT      O32    1 S33 
CONECT      O34    1 S33 
CONECT      N28    3 C28  C29  C27 
CONECT      C18    3 S33  C23  C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C27  C23 
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 1H28 2H28 3H28 
CONECT      C29    4 N28 1H29 2H29 3H29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H31    1 N31 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H12    1 N12 
CONECT      H11    1 C11 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    DBR             72
HETNAM     DBR ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-
HETNAM   2 DBR NAPHTHALENE-1-SULFONYLAMINO-BUTYL-AMIDE
FORMUL      DBR    C27 H38 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 1H28 2H28 
CONECT      O13    2 C28 HO13 
CONECT      C25    3 C22  O10  O15 
CONECT      O10    1 C25 
CONECT      O15    2 C25 HO15 
CONECT      HO1    1 O1  
CONECT      HO4    1 O4  
CONECT      HC7    1 C7  
CONECT     HC10    1 C10 
CONECT     HC13    1 C13 
CONECT      HN1    1 N1  
CONECT     HC22    1 C22 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     HO13    1 O13 
xxCONECT     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 HO6  C6  
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   H2   N3  
CONECT      N3     2 C4A  C2  
CONECT      C7     3 C6   C7A  O7  
CONECT      O7     1 C7  
CONECT      C8     4 C5  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      HO6    1 O6  
CONECT      H2     1 C2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    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   H1   H2  
CONECT      CA     3 N    CB   C   
CONECT      CB     3 CA   CG  1HB  
CONECT      CG     4 CB  1HG  2HG  3HG  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
CONECT      H1     1 N   
xxCONECT      HXT    1 OXT 
CONECT      H2     1 N   
END
HET    DBU             14
HETSYN     DBU Z-DEHYDROBUTYRINE
HETNAM     DBU (2E)-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 1HMA 2HMA 3HMA 
CONECT      CBA    3 CAA 1HBA 2HBA 
CONECT      OA     1 C1A 
CONECT      CHA    3 C4A  C1B 1HHA 
CONECT      CAA    3 C3A  CBA 1HAA 
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 1HHB 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    4 C3B  CBB 1HAB 2HAB 
CONECT      CBB    4 CAB  CGB 1HBB 2HBB 
CONECT      CGB    3 CBB  O1B  O2B 
CONECT      O1B    1 CGB 
CONECT      O2B    2 CGB 1H2B 
CONECT      CHC    4 C4C  C1D 1HHC 2HHC 
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 1HMC 2HMC 3HMC 
CONECT      CAC    4 C2C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC  CGC 1HBC 2HBC 
CONECT      CGC    3 CBC  O1C  O2C 
CONECT      O1C    1 CGC 
CONECT      O2C    2 CGC 1H2C 
CONECT      ND     3 C1D  C4D  HND 
CONECT      C1D    4 CHC  ND   C2D 1H1D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 ND   C3D  OD  
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    3 C3D  CBD 1HAD 
CONECT      CBD    3 CAD 1HBD 2HBD 
CONECT      OD     1 C4D 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HAA    1 CAA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HHA    1 CHA 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1H2B    1 O2B 
CONECT     1HHB    1 CHB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1H2C    1 O2C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HHC    1 CHC 
CONECT     2HHC    1 CHC 
CONECT     1H1D    1 C1D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HAD    1 CAD 
CONECT      HNA    1 NA  
CONECT      HNB    1 NB  
CONECT      HND    1 ND  
END
HET    DBV             79
HETNAM     DBV 15,16-DIHYDROBILIVERDIN
FORMUL      DBV    C33 H36 N4 O6

RESIDUE   DBY     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HH     1 OH  
xxCONECT      HXT    1 OXT 
END
HET    DBY             24
HETNAM     DBY 3,5 DIBROMOTYROSINE
FORMUL      DBY    C9 H9 N1 O3 BR2

RESIDUE   DBZ     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   NG  1HB  2HB  
CONECT      NG     3 CB   CD2  HNG 
CONECT      CD2    3 NG   OD2  C1  
CONECT      OD2    1 CD2 
CONECT      C1     3 CD2  C6   C2  
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   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HNG    1 NG  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
xxCONECT      HXT    1 OXT 
END
HET    DBZ             27
HETNAM     DBZ 3-(BENZOYLAMINO)-L-ALANINE
FORMUL      DBZ    C10 H12 N2 O3

RESIDUE   DC      34
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    DC              34
HETNAM     DC  2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DC     C9 H14 N3 O7 P1

RESIDUE   DCA     83
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  1H2  2H2  3H2  
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     3H2     1PC2  
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 1H6A 2HCA 
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 1H6B 2H6B 
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     HO6B    1 O6B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     HC5B    1 C5B 
CONECT     HC4B    1 C4B 
CONECT     HO4B    1 O4B 
CONECT     HC3B    1 C3B 
CONECT     HO3B    1 O3B 
CONECT     HC2B    1 C2B 
CONECT     HO2B    1 O2B 
CONECT     HC1B    1 C1B 
CONECT     HC4A    1 C4A 
CONECT     HC5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2HCA    1 C6A 
CONECT     HO6A    1 O6A 
CONECT     HC1A    1 C1A 
CONECT     HC2A    1 C2A 
CONECT     HC3A    1 C3A 
CONECT     HO3A    1 O3A 
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 N2 O14 F1

RESIDUE   DCC    119
CONECT      C2     3 N3   H2   N1  
CONECT      C4     3 C5   N9   N3  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      C8     3 N9   H8   N7  
CONECT      C10    4 CA9 1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12 3H12 
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  1HN6 2HN6 
CONECT      C1'    4 N9   O4'  H1'  C2' 
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  H1  
CONECT      C3'    4 C2'  C4'  H3'  O3' 
CONECT      O3'    2 C3'  P3  
CONECT      C4'    4 C3'  C5'  H4'  O4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  P1  
CONECT      P1     4 O5'  O6   O11  O12 
CONECT      O11    1 P1  
CONECT      O12    2 P1   H12 
CONECT      O6     2 P1   P2  
CONECT      P2     4 O6   O7   O21  O22 
CONECT      O21    1 P2  
CONECT      O22    2 P2   H22 
CONECT      O7     2 P2   CPA 
CONECT      CPA    4 O7   CPB 1HPA 2HPA 
CONECT      CPB    4 CPA  CP8  CP7  CP9 
CONECT      CP8    4 CPB  OP3  HP8  CP6 
CONECT      CP7    4 CPB 1HP7 2HP7 3HP7 
CONECT      CP9    4 CPB 1HP9 2HP9 3HP9 
CONECT      OP3    2 CP8  HP3 
CONECT      CP6    3 CP8  OP2  NP2 
CONECT      OP2    1 CP6 
CONECT      NP2    3 CP6  HP2  CP5 
CONECT      CP5    4 NP2 1HP5 2HP5  CP4 
CONECT      CP4    4 CP5 1HP4 2HP4  CP3 
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  HP1  CP2 
CONECT      CP2    4 NP1 1HP2 2HP2  CP1 
CONECT      CP1    4 CP2 1HP1 2HP1  S   
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    OA1  CA2 
CONECT      CA2    4 CA1 1HA2 2HA2  CA3 
CONECT      OA1    1 CA1 
CONECT      CA3    4 CA2 1HA3 2HA3  CA4 
CONECT      CA4    4 CA3 1HA4 2HA4  CA5 
CONECT      CA5    4 CA4 1HA5 2HA5  CA6 
CONECT      CA6    4 CA5 1HA6 2HA6  CA7 
CONECT      CA7    4 CA6 1HA7 2HA7  CA8 
CONECT      CA8    4 CA7 1HA8 2HA8  CA9 
CONECT      CA9    4 C10  CA8 1HA9 2HA9 
CONECT      HP3    1 OP3 
CONECT      HP8    1 CP8 
CONECT      HP2    1 NP2 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT      HP1    1 NP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
CONECT     1HA6    1 CA6 
CONECT     2HA6    1 CA6 
CONECT     1HA7    1 CA7 
CONECT     2HA7    1 CA7 
CONECT     1HA8    1 CA8 
CONECT     2HA8    1 CA8 
CONECT     1HA9    1 CA9 
CONECT     2HA9    1 CA9 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1HP7    1 CP7 
CONECT     2HP7    1 CP7 
CONECT     3HP7    1 CP7 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     3HP9    1 CP9 
CONECT     1HPA    1 CPA 
CONECT     2HPA    1 CPA 
xxCONECT      H22    1 O22 
xxCONECT      H12    1 O12 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2'    1 C2' 
CONECT      H1     1 O2' 
CONECT      H3'    1 C3' 
xxCONECT      H32    1 O32 
xxCONECT      H33    1 O33 
END
HET    DCC            119
HETNAM     DCC DODECYL-COA
FORMUL      DCC    C33 H58 N7 O17 P3 S1

RESIDUE   DCD     19
CONECT      C5     4 C3  1H5C 2H5C 3H5C 
CONECT      C3     4 C5   N1  1H3C 2H3C 
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  1H2C 2H2C 
CONECT      C4     4 C2  1H4C 2H4C 3H4C 
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
CONECT      HS     1 S1  
END
HET    DCD             19
HETNAM     DCD DIETHYLCARBAMODITHIOIC ACID
FORMUL      DCD    C5 H11 N1 S2

RESIDUE   DCE      8
CONECT     CL1     1 C1  
CONECT      C1     4CL1   C2  1H1  2H1  
CONECT      C2     4 C1  CL2  1H2  2H2  
CONECT     CL2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     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  1H7  2H7  
CONECT      C8     4 C9   C7   O8   H8  
CONECT      O8     2 C8   HO8 
CONECT      C2S    4 C3S  C1S 1H2S 2H2S 
CONECT      C3S    4 C2S  O3S  C4S  H3S 
CONECT      O3S    2 C3S  HO3 
CONECT      O5S    2 C5S  HO5 
CONECT      C5S    4 O5S  C4S 1H5S 2H5S 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H2S    1 C2S 
CONECT     2H2S    1 C2S 
CONECT      H3S    1 C3S 
CONECT      HO3    1 O3S 
CONECT      HO5    1 O5S 
CONECT     1H5S    1 C5S 
CONECT     2H5S    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 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    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  1HZ1 2HZ1 
CONECT      NZ2    3 CZ  1HZ2 2HZ2 
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 1HA1 2HA1 
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 1HA5 2HA5 
CONECT      CA6    4 CA5 1HA6 2HA6 3HA6 
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 1H32 2H32 
CONECT      N33    3 C32  C34  H33 
CONECT      C34    4 N33  C35 1H34 2H34 
CONECT      C35    4 C31  C34 1H35 2H35 
CONECT      HZ     1 CZ  
CONECT     1HZ1    1 NZ1 
CONECT     2HZ1    1 NZ1 
CONECT     1HZ2    1 NZ2 
CONECT     2HZ2    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     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT      HA2    1 CA2 
CONECT     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
CONECT     1HA6    1 CA6 
CONECT     2HA6    1 CA6 
CONECT     3HA6    1 CA6 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 N33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
END
HET    DCH             63
HETNAM     DCH 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID
HETNAM   2 DCH ETHYL ESTER
FORMUL      DCH    C26 H31 N3 O3

RESIDUE   DCI     19
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB  1HA  2HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB   CD1 1HG1 2HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CD1    4 CG1 1HD  2HD  3HD  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HD     1 CD1 
CONECT     2HD     1 CD1 
CONECT     3HD     1 CD1 
END
HET    DCI             19
HETSYN     DCI LEUCINOL
HETNAM     DCI 2-METHYL-BUTYLAMINE
FORMUL      DCI    C5 H13 N1

RESIDUE   DCL     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      4 CA   OXT 1HC  2HC  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      OXT    2 C    HXT 
CONECT      HXT    1 OXT 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HG     1 CG  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    DCL             23
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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    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      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H17    1 O17 
END
HET    DCN             24
HETNAM     DCN DICLOSAN
FORMUL      DCN    C12 H8 O2 CL2

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  1H3  2H3  
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     1H3     1 C3  
CONECT     2H3     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 O5 CL2 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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    DCP             44
HETNAM     DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
FORMUL      DCP    C9 H16 N3 O13 P3

RESIDUE   DCS     38
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   ND   O   
CONECT      O      1 C   
CONECT      ND     3 C    OG   HND 
CONECT      OG     2 ND   CB  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT      HND    1 ND  
CONECT     1HB     1 CB  
CONECT     2HB     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-
HETNAM   2 DCS YLMETHYL]-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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4* 1H3* 2H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    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 1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      N12    4 C11  C13  C14  C15 
CONECT      C13    4 N12 1H13 2H13 3H13 
CONECT      C14    4 N12 1H14 2H14 3H14 
CONECT      C15    4 N12 1H15 2H15 3H15 
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 1H36 2H36 
CONECT      N37    3 C27 1H37 2H37 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H16    1 C16 
CONECT      H21    1 C21 
CONECT      H19    1 C19 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
CONECT     1H36    1 N36 
CONECT     2H36    1 N36 
END
HET    DCU             80
HETSYN     DCU DECIDIUM
HETNAM     DCU 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL
HETNAM   2 DCU PHENANTHRIDINIUM
FORMUL      DCU    C32 H44 N4 2+

RESIDUE   DCY     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  1HB  2HB  
CONECT      SG     2 CB   HG  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 SG  
xxCONECT      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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5* 1HO5 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HO5    1 O5* 
END
HET    DCZ             29
HETNAM     DCZ 2'-DEOXYCYTIDINE
FORMUL      DCZ    C9 H13 N3 O4

RESIDUE   DDA     22
CONECT      C1     4 C2   O5   O1   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  3H6  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    DDA             22
HETSYN     DDA 2,6-DIDEOXY-BETA-D-MANNOSE
HETNAM     DDA 2,6-DIDEOXY-BETA-D-GLUCOSE
FORMUL      DDA    C6 H12 O4

RESIDUE   DDB     25
CONECT      O5     2 C1   C5  
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O5   O1   H1   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2   O3   C3M  C4  
CONECT      O3     2 C3   HO3 
CONECT      C3M    4 C3  1H3M 2H3M 3H3M 
CONECT      C4     4 C3   H4   O4   C5  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 O5   C4   H5   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO3    1 O3  
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     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  1H8  2H8  
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     1H8     1 C8  
CONECT     2H8     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      HO2    1 O2  
END
HET    DDC             30
HETSYN     DDC 5,4'-DIDEOXYFLAVANONE
HETNAM     DDC 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE
FORMUL      DDC    C15 H12 O3

RESIDUE   DDE     45
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD2  ND1 
CONECT      ND1    2 CG   CE1 
CONECT      CD2    3 CG   HD2  NE2 
CONECT      CE1    3 ND1  NE2  CAT 
CONECT      NE2    3 CD2  CE1  HE2 
CONECT      NAD    3 CBI 1HAD 2HAD 
CONECT      CBI    3 NAD  CBW  OAG 
CONECT      OAG    1 CBI 
CONECT      CBW    4 CBI  CAU  HBW  NCB 
CONECT      NCB    4 CBW  CAB  CAC  CAA 
CONECT      CAB    4 NCB 1HAB 2HAB 3HAB 
CONECT      CAC    4 NCB 1HAC 2HAC 3HAC 
CONECT      CAA    4 NCB 1HAA 2HAA 3HAA 
CONECT      CAU    4 CBW  CAT 1HAU 2HAU 
CONECT      CAT    4 CE1  CAU 1HAT 2HAT 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 NE2 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT      HBW    1 CBW 
CONECT     1HAD    1 NAD 
CONECT     2HAD    1 NAD 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
END
HET    DDE             45
HETSYN     DDE DIPHTHAMIDE; 2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)
HETSYN   2 DDE PROPYL)HISTIDINE
HETNAM     DDE {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-
HETNAM   2 DDE CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM
FORMUL      DDE    C13 H24 N5 O3

RESIDUE   DDF     57
CONECT      N1     3 C2   C8A  HN1 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
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  1H5  2H5  
CONECT      C6     4 C5   C7   C9   H6  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C8A  HN8 
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   C10 1H9  2H9  
CONECT      C10    4 C9   C14 1H10 2H10 
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      HN1    1 N1  
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
END
HET    DDF             57
HETNAM     DDF 5,10-DIDEAZATETRAHYDROFOLIC ACID
FORMUL      DDF    C21 H25 N5 O6

RESIDUE   DDG     36
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
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 N A  N B  N C  N D 
CONECT      N A    3FE    C1A  C4A 
CONECT      N B    3FE    C1B  C4B 
CONECT      N C    3FE    C1C  C4C 
CONECT      N D    3FE    C4D  C1D 
CONECT      C1A    3 N A  CHA  C2A 
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      C4D    3 N D  CHA  C3D 
CONECT      C1B    3 N B  CHB  C2B 
CONECT      CHB    3 C1B  C4A  HHB 
CONECT      C4A    3 N A  CHB  C3A 
CONECT      C1C    3 N C  CHC  C2C 
CONECT      CHC    3 C1C  C4B  HHC 
CONECT      C4B    3 N B  CHC  C3B 
CONECT      C1D    3 N D  CHD  C2D 
CONECT      CHD    3 C1D  C4C  HHD 
CONECT      C4C    3 N C  CHD  C3C 
CONECT      C2A    3 C1A  CAA  C3A 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      C3A    3 C4A  C2A  CMA 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA AHO2 
CONECT      C2B    3 C1B  CMB  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      C3B    3 C4B  C2B  CAB 
CONECT      CAB    3 C3B  OCB  CBB 
CONECT      OCB    2 CAB BHOC 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      C2C    3 C1C  CMC  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      C3C    3 C4C  C2C  CAC 
CONECT      CAC    3 C3C  OCC  CBC 
CONECT      OCC    1 CAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      C2D    3 C1D  CMD  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      C3D    3 C4D  C2D  CAD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    2 CGD DHO1 
CONECT      O2D    1 CGD 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     AHO2    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     BHOC    1 OCB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     DHO1    1 O1D 
END
HET    DDH             77
HETSYN     DDH DIACETYLDEUTEROHEME
HETNAM     DDH [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-
HETNAM   2 DDH 2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON
FORMUL      DDH    C34 H32 N4 O6 FE1

RESIDUE   DDI     70
CONECT      N      3 C27 1HN  2HN  
CONECT      C27    4 N    C26  H27  C28 
CONECT      C28    4 C27  H28  O4   C29 
CONECT      O4     2 C28  HO4 
CONECT      C29    4 C28  C30  H29  O5  
CONECT      O5     2 C29  HO5 
CONECT      C30    4 C29  C31  H30  O7  
CONECT      C31    4 C30  O6  H31A H31B 
CONECT      O6     2 C31  HO6 
CONECT      O7     2 C30  C26 
CONECT      C26    4 C27  O7   H26  O3  
CONECT      O3     2 C26  C25 
CONECT      C25    4 O3   H25  C24  C9  
CONECT      C24    4 C25 H24A H24B  C12 
CONECT      C12    4 C24  H12  C13  C11 
CONECT      C11    4 C12  C23  H11  C9  
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  C8   C10 
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      HO6    1 O6  
CONECT     H31A    1 C31 
CONECT     H31B    1 C31 
CONECT      H30    1 C30 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT     H24A    1 C24 
CONECT     H24B    1 C24 
CONECT      H12    1 C12 
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      H11    1 C11 
CONECT      H7A    1 C7  
CONECT      H7B    1 C7  
CONECT      H6A    1 C6  
CONECT      H6B    1 C6  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H27    1 C27 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H28    1 C28 
CONECT      HO4    1 O4  
CONECT      H29    1 C29 
CONECT      HO5    1 O5  
END
HET    DDI             70
HETNAM     DDI SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]
HETNAM   2 DDI NAPHTHALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-
HETNAM   3 DDI GULOPYRANOSYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,
HETNAM   4 DDI 3'AS,10'AR)-(9CI)
FORMUL      DDI    C31 H31 N1 O7

RESIDUE   DDL     22
CONECT      C1     4 C2   O5   O1   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  3H6  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     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-TALOSE
HETNAM     DDL 2,6-DIDEOXY-BETA-D-GALACTOSE
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  1HC1 2HC1 
CONECT      C4     4 C3   C5   O4   HC4 
CONECT      C5     4 C4   C6   N5   HC5 
CONECT      C6     4 C5   O6  1HC6 2HC6 
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      HO6    1 O6  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HN5    1 N5  
CONECT      HC5    1 C5  
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      O3P    1 P   
CONECT      P      4 O3P  O5*  O1P  O2P 
CONECT      O1P    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
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  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
END
HET    DDN             35
HETSYN     DDN ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-
HETSYN   2 DDN DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL
HETSYN   3 DDN DIHYDROGEN PHOSPHATE
HETNAM     DDN 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      DDN    C9 H15 N2 O8 P1

RESIDUE   DDO     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   OZ  1HE  2HE  
CONECT      OZ     2 CE   HOZ 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HOZ    1 OZ  
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  1H7  2H7  
CONECT      C4     3 C5   N3   O9  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1H2  2H2  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     2 C6  1H6  
CONECT      O9     2 C4  1H9  
CONECT     1H6     1 O6  
CONECT     1H7     1 N7  
CONECT     2H7     1 N7  
CONECT     1H9     1 O9  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
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  1HM1 2HM1 3HM1 
CONECT      CM2    4 N1  1HM2 2HM2 3HM2 
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
END
HET    DDQ             41
HETNAM     DDQ DECYLAMINE-N,N-DIMETHYL-N-OXIDE
FORMUL      DDQ    C12 H27 N1 O1

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  1HC9 2HC9 3HC9 
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT      N1     3 C1   C9   C10 
CONECT      C11    4 C12  C13  N   HC11 
CONECT      C12    3 C11  OC1  OC2 
CONECT      C13    4 C11  C14 1H13 2H13 
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* C8A*  N1* 
CONECT      C2*    3 C1*  C3* 1H2* 
CONECT      C3*    3 C2*  C4* 1H3* 
CONECT      C4*    3 C3* C4A* 1H4* 
CONECT     C4A*    3 C4*  C5* C8A* 
CONECT      C5*    3 S*  C4A*  C6* 
CONECT      C6*    3 C5*  C7* 1H6* 
CONECT      C7*    3 C6*  C8* 1H7* 
CONECT      C8*    3 C7* C8A* 1H8* 
CONECT     C8A*    3 C1* C4A*  C8* 
CONECT      C9*    4 N1* 1H9* 2H9* 3H9* 
CONECT     C10*    4 N1* 1H** 2H** 3H** 
CONECT      N1*    3 C1*  C9* C10* 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
CONECT     3H9*    1 C9* 
CONECT     1H**    1C10* 
CONECT     2H**    1C10* 
CONECT     3H**    1C10* 
CONECT     1H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     1H4*    1 C4* 
CONECT     1H8*    1 C8* 
CONECT     1H7*    1 C7* 
CONECT     1H6*    1 C6* 
CONECT     HC18    1 C18 
CONECT     HC19    1 C19 
CONECT     HC15    1 C15 
CONECT     HC16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     HC11    1 C11 
xxCONECT      HXT    1 OC2 
CONECT      H      1 N   
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HC4    1 C4  
CONECT      HC3    1 C3  
CONECT      HC2    1 C2  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
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* 1H2* 2H2* 
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* 1H5* 2H5* 3H5* 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     3H5*    1 C5* 
END
HET    DDU             27
HETNAM     DDU 2'-5'DIDEOXYURIDINE
FORMUL      DDU    C9 H12 N2 O4

RESIDUE   DDX     21
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 
CONECT     HO1*    1 O1* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
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   N3   N4  
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      C2     3 N3   N1   O2  
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* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C2   C1*  C6  
CONECT      C6     3 C5   N1   H6  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      N3     2 C4   C2  
xxCONECT      H1B    1 O1B 
xxCONECT      H2B    1 O2B 
xxCONECT      H2A    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
END
HET    DDY             38
HETSYN     DDY DDCDP
HETNAM     DDY 2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPATE
FORMUL      DDY    C9 H15 N3 O9 P2

RESIDUE   DE1     33
CONECT      CAA    4 CAC 1HAA 2HAA 3HAA 
CONECT      CAC    4 CAA  CAE 1HAC 2HAC 
CONECT      CAE    4 CAC  CAG 1HAE 2HAE 
CONECT      CAG    4 CAE  CAI 1HAG 2HAG 
CONECT      CAI    4 CAG  CAK 1HAI 2HAI 
CONECT      CAK    4 CAI  CAJ 1HAK 2HAK 
CONECT      CAJ    4 CAK  CAH 1HAJ 2HAJ 
CONECT      CAH    4 CAJ  CAF 1HAH 2HAH 
CONECT      CAF    4 CAH  CAD 1HAF 2HAF 
CONECT      CAD    4 CAF  OAB 1HAD 2HAD 
CONECT      OAB    2 CAD  HAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAB    1 OAB 
END
HET    DE1             33
HETNAM     DE1 DECAN-1-OL
FORMUL      DE1    C10 H22 O1

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   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
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  1H1* 2H1*  C2* 
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C2*  H3*  O3*  C4* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C4*    3 C3*  O    OXT 
CONECT      O      1 C4* 
CONECT      OXT    2 C4*  HXT 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
xxCONECT      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  1H7  2H7  
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 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      O16    2 C1   C13 
CONECT      O17    1 C1  
CONECT      C18    4 C2  1H18 2H18 3H18 
CONECT      O19    2 C3   HO9 
CONECT      C20    4 C4  1H20 2H20 3H20 
CONECT      O21    2 C5   HO1 
CONECT      C22    4 C6  1H22 2H22 3H22 
CONECT      C23    4 C8  1H23 2H23 3H23 
CONECT      O24    1 C9  
CONECT      C25    4 C10 1H25 2H25 3H25 
CONECT      O26    2 C11  HO6 
CONECT      C27    4 C12 1H27 2H27 3H27 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HO9    1 O19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HO1    1 O21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      HO6    1 O26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    DEB             65
HETNAM     DEB 6-DEOXYERYTHRONOLIDE B
FORMUL      DEB    C21 H38 O6

RESIDUE   DEC     32
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   O3   O4  
CONECT      O3     1 C10 
CONECT      O4     2 C10  HO4 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT      HO2    1 O2  
xxCONECT      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 1H10 2H10 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      N12    3 C11  C13  C14 
CONECT      C13    4 N12 1H13 2H13 3H13 
CONECT      C14    4 N12 1H14 2H14 3H14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      HO7    1 O7  
xxCONECT      HO3    1 O3  
xxCONECT      HO1    1 O1  
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 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C1     3 C6   C5   C4  
CONECT      C4     3 C1   N3   C9  
CONECT      C9     4 C4  1H9  2H9  3H9  
CONECT      C5     3 C1   C10  N2  
CONECT      C10    4 C5  1H10 2H10 3H10 
CONECT      N2     3 C5   N3   HN2 
CONECT      N3     2 C4   N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      HN2    1 N2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
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     FE      6 O11  O12  O21  O22  O31  O32 
CONECT      O11    2FE    N11 
CONECT      O12    2FE    C11 
CONECT      O21    2FE    N21 
CONECT      O22    2FE    C21 
CONECT      O31    2FE    N31 
CONECT      O32    2FE    C31 
CONECT      N11    3 O11  C11  C39 
CONECT      C11    3 O12  N11  C12 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  O13  N12 
CONECT      O13    1 C14 
CONECT      N12    3 C14  C15 NH12 
CONECT      C15    4 N12  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C19    4 C18  N21 1H19 2H19 
CONECT      N21    3 O21  C19  C21 
CONECT      C21    3 O22  N21  C22 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  O23  N22 
CONECT      O23    1 C24 
CONECT      N22    3 C24  C25 NH22 
CONECT      C25    4 N22  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  N31 1H29 2H29 
CONECT      N31    3 O31  C29  C31 
CONECT      C31    3 O32  N31  C32 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C39    4 N11  C40 1H39 2H39 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  N44 1H43 2H43 
CONECT      N44    3 C43  O45 NH44 
CONECT      O45    2 N44  S46 
CONECT      S46    4 O45  O47  O48  C49 
CONECT      O47    1 S46 
CONECT      O48    1 S46 
CONECT      C49    4 S46 1H49 2H49 3H49 
CONECT     NH44    1 N44 
CONECT     NH12    1 N12 
CONECT     NH22    1 N22 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
END
HET    DEF             95
HETNAM     DEF DESFERAL
FORMUL      DEF    C27 H49 N6 O11 FE1 S1

RESIDUE   DEG     36
CONECT      C3'    4 C2' 1H3' 2H3'  C4' 
CONECT      C4'    4 C3' 1H4' 2H4' 3H4' 
CONECT      C1'    4 O1  1H1' 2H1'  C2' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C2     4 C3   O2   H2   C1  
CONECT      O2     2 C2   HA  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HB  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HC  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C5   C1  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      O1     2 C1'  C1  
CONECT      C1     4 C2   O5   O1   H1  
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     3H4'    1 C4' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H1     1 C1  
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    DEG             36
HETSYN     DEG BUTYL-A-D-MANNOSE
HETNAM     DEG BUTYL ALPHA-D-MANNOPYRANOSIDE
FORMUL      DEG    C10 H20 O6

RESIDUE   DEL     44
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  1HC4 2HC4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O1     2 C1   C4' 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      C1'    4 C2'  O1'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 O1   C3'  C5'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O1'    2 C1' 'HO1 
CONECT      O2'    2 C2' 'HO2 
CONECT      O3'    2 C3' 'HO3 
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    2 C6' 'HO6 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1HC4    1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT     2HC4    1 C4  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO1    1 O1' 
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  1HCM 2HCM 
CONECT      C1     4 C2   O1  1HC1 2HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      O1     2 CM   C1  
CONECT      O5     2 CM   HO5 
CONECT      HO5    1 O5  
CONECT     1HCM    1 CM  
CONECT     2HCM    1 CM  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    DEM             37
HETNAM     DEM DECYLOXY-METHANOL
FORMUL      DEM    C11 H24 O2

RESIDUE   DEN     17
CONECT      C1     4 C2   C8  1H1  2H1  
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     1H1     1 C1  
CONECT     2H1     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 C9   C1   C8  
CONECT      C1     3 N1   O2   C2  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
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 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C28  H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    3 C12  O3   C14 
CONECT      O3     1 C13 
CONECT      C14    3 C13  C19  C15 
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  C25  C21 
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  1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      C28    3 C11  O5   O6  
CONECT      O5     2 C28  HO5 
CONECT      O6     1 C28 
xxCONECT      HO5    1 O5  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
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     18
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C3     4 C4   O2  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      O1     2 C1   P   
CONECT      O2     2 C3   P   
CONECT      O3     1 P   
CONECT      P      3 O1   O2   O3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    DEP             18
HETNAM     DEP DIETHYLPHOSPHONO GROUP
FORMUL      DEP    C4 H10 O3 P1

RESIDUE   DEQ     74
CONECT      C1     3 C2   C5  1H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C6  1H4  
CONECT      C5     3 C1   C6   N1  
CONECT      C6     3 C4   C5   C7  
CONECT      C7     3 C6   C8   N4  
CONECT      C8     3 C7   C9  1H8  
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 1H13 
CONECT      C14    3 C10  C13  N3  
CONECT      C15    3 C10  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C11  C17 1H18 
CONECT      C19    4 N2   C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 N1   C27 1H28 2H28 
CONECT      C30    4 C9  1H30 2H30 3H30 
CONECT      C29    4 C12 1H29 2H29 3H29 
CONECT      N4     3 C7  1HN4 2HN4 
CONECT      N3     3 C14 1HN3 2HN3 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H8     1 C8  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H1     1 C1  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H13    1 C13 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
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  1H4  2H4  
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 
xxCONECT      HP2    1 O2P 
xxCONECT      HP3    1 O3P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      HOH    1 OH2 
END
HET    DER             22
HETNAM     DER D-4-PHOSPHOERYTHRONIC ACID
FORMUL      DER    C4 H9 O8 P1

RESIDUE   DES     40
CONECT      CP9    4 CP8 1HP9 2HP9 3HP9 
CONECT      CP8    4 CP9  CP7 1HP8 2HP8 
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 3HOP 
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  3HO  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C6   C2   H1  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     3HP9    1 CP9 
CONECT     1HP8    1 CP8 
CONECT     2HP8    1 CP8 
CONECT      HP1    1 CP1 
CONECT      HP2    1 CP2 
CONECT     3HOP    1 OP3 
CONECT      HP4    1 CP4 
CONECT      HP5    1 CP5 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     3HO     1 O3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    DES             40
HETNAM     DES DIETHYLSTILBESTROL
FORMUL      DES    C18 H20 O2

RESIDUE   DET     44
CONECT      N      4 O    C1   CM1  CM2 
CONECT      O      1 N   
CONECT      CM1    4 N   1HM1 2HM1 3HM1 
CONECT      CM2    4 N   1HM2 2HM2 3HM2 
CONECT      C1     4 N    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    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 C2B 1HMB 2HMB 3HMB 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAA    4 C2A 1HAA 2HAA  CBA 
CONECT      CBA    4 CAA 1HBA 2HBA  CGA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      CAD    4 CBD 1HAD 2HAD  C3D 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O2D  O1D 
CONECT      O1D    1 CGD 
CONECT      C2A    3 CAA  C1A  C3A 
CONECT      C3A    3 CMA  C2A  C4A 
CONECT      C4A    3 C3A  CHB  N A 
CONECT      N A    3 C4A CO    C1A 
CONECT      C1A    3 C2A  N A  CHA 
CONECT      CHB    3 C4A  HHB  C1B 
CONECT      C1B    3 CHB  C2B  N B 
CONECT      C2B    3 CMB  C1B  C3B 
CONECT      C3B    3 C2B  H3B  C4B 
CONECT      C4B    3 C3B  CHC  N B 
CONECT      N B    3 C1B  C4B CO   
CONECT      CHC    3 C4B  HHC  C1C 
CONECT      C1C    3 CHC  C2C  N C 
CONECT      C2C    3 CMC  C1C  C3C 
CONECT      C3C    3 C2C  H3C  C4C 
CONECT      C4C    3 C3C  CHD  N C 
CONECT      N C    3 C1C  C4C CO   
CONECT      CHD    3 C4C  HHD  C1D 
CONECT      C1D    3 CHD  C2D  N D 
CONECT      C2D    3 CMD  C1D  C3D 
CONECT      C3D    3 CAD  C2D  C4D 
CONECT      C4D    3 C3D  CHA  N D 
CONECT      N D    3 C1D  C4D CO   
CONECT      CHA    3 C1A  C4D  HHA 
CONECT     CO      4 N A  N B  N C  N D 
CONECT      O2D    2 CGD  H2D 
CONECT      O2A    2 CGA  H2A 
xxCONECT      H2D    1 O2D 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      H3B    1 C3B 
CONECT      HHC    1 CHC 
CONECT      H3C    1 C3C 
CONECT      HHD    1 CHD 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
END
HET    DEU             67
HETNAM     DEU CO(III)-(DEUTEROPORPHYRIN IX)
FORMUL      DEU    C30 H28 N4 O4 CO1 1+

RESIDUE   DEX     57
CONECT      C1     3 H1   C2   C10 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   O1  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   H61  H62  C7  
CONECT      C7     4 C6   H71  H72  C8  
CONECT      C8     4 C7   H8   C9   C14 
CONECT      C9     4 C8   C10  C11  F1  
CONECT      C10    4 C1   C5   C9   C19 
CONECT      C11    4 C9   H11  C12  O2  
CONECT      C12    4 C11 1H21 1H22  C13 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C15    4 C14 1H51 1H52  C16 
CONECT      C16    4 C15  H16  C17  C22 
CONECT      C17    4 C13  C16  C20  O3  
CONECT      C18    4 C13 1H81 1H82 1H83 
CONECT      C19    4 C10 1H91 1H92 1H93 
CONECT      C20    3 C17  C21  O4  
CONECT      C21    4 C20 2H11 2H12  O5  
CONECT      C22    4 C16 2H21 2H22 2H23 
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     1H21    1 C12 
CONECT     1H22    1 C12 
CONECT      H14    1 C14 
CONECT     1H51    1 C15 
CONECT     1H52    1 C15 
CONECT      H16    1 C16 
CONECT     1H81    1 C18 
CONECT     1H82    1 C18 
CONECT     1H83    1 C18 
CONECT     1H91    1 C19 
CONECT     1H92    1 C19 
CONECT     1H93    1 C19 
CONECT     2H11    1 C21 
CONECT     2H12    1 C21 
CONECT     2H21    1 C22 
CONECT     2H22    1 C22 
CONECT     2H23    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 O5 F1

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  1H4C 2H4C 
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     1H4C    1 C4  
CONECT     2H4C    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   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 1H11 2H11 
CONECT      C12    4 C11  C14  O13  H12 
CONECT      C14    4 C12 1H14 2H14 3H14 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H13    1 O13 
CONECT      H2     1 C2  
CONECT      H9     1 N9  
CONECT      H22    1 C22 
CONECT      H26    1 C26 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
END
HET    DF1             46
HETNAM     DF1 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)
HETNAM   2 DF1 AMINO]PROPAN-2-OL
FORMUL      DF1    C21 H20 N4 O1

RESIDUE   DF2     46
CONECT      C2     3 N3   N1   H2  
CONECT      C10    3 C1   N90  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      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 C23  O27 1H26 2H26 
CONECT      C6     3 N1   C5   N90 
CONECT      C5     3 C6   C1   C4  
CONECT      O27    2 C26  H27 
CONECT      N9     2 C4   C8  
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 1H8C 2H8C 
CONECT      O24    2 C23  H24 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H17    1 C17 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H23    1 C23 
CONECT      H24    1 O24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 O27 
CONECT      H2     1 C2  
CONECT      H90    1 N90 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
END
HET    DF2             46
HETNAM     DF2 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-
HETNAM   2 DF2 D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL
FORMUL      DF2    C21 H19 N4 O2

RESIDUE   DFA     28
CONECT      C8     3 O11  C11  O1' 
CONECT      O11    1 C8  
CONECT      C5     3 C4   H5   C6  
CONECT      C4     3 C5   H4   C3  
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      H11    1 C11 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
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  1HC7 2HC7 
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      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HC4    1 C4  
CONECT      HO1    1 O1  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
END
HET    DFB             16
HETNAM     DFB 2,3-DIFLUOROBENZYL ALCOHOL
FORMUL      DFB    C7 H6 O1 F2

RESIDUE   DFC     34
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2H2*  C1* 1H2* 
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  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    DFC             34
HETNAM     DFC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
FORMUL      DFC    C9 H14 N3 O7 P1

RESIDUE   DFE     15
CONECT      CAA    4 CAI 1HAA 2HAA 3HAA 
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 1HAG 2HAG 
CONECT      CAJ    4 CAG  FAE  FAF  FAD 
CONECT      FAE    1 CAJ 
CONECT      FAF    1 CAJ 
CONECT      FAD    1 CAJ 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
END
HET    DFE             15
HETNAM     DFE 2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE
FORMUL      DFE    C4 H5 O1 F5

RESIDUE   DFG     37
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2H2*  C1* 1H2* 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3T    1 O3* 
END
HET    DFG             37
HETNAM     DFG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
FORMUL      DFG    C10 H14 N5 O7 P1

RESIDUE   DFI     29
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      CH     4 CA   CM   OH   HC  
CONECT      OH     2 CH   HH  
CONECT      CM     4 CH   C    F1   F2  
CONECT      F1     1 CM  
CONECT      F2     1 CM  
CONECT      C      3 CM   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HC     1 CH  
CONECT      HH     1 OH  
xxCONECT      HXT    1 OXT 
END
HET    DFI             29
HETNAM     DFI 2,2-DIFLUOROSTATINE
FORMUL      DFI    C8 H15 N1 O3 F2

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 1H20 2H20 
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 1H35 2H35 
CONECT      C37    3 C35  C56  C60 
CONECT      N40    3 C33 1H40 2H40 
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  H57  C58 
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 1H7C 2H7C 
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H25    1 N25 
CONECT      H26    1 C26 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H31    1 N31 
CONECT      H32    1 C32 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT      H56    1 C56 
CONECT      H60    1 C60 
CONECT      H46    1 C46 
CONECT      H50    1 C50 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
CONECT      H57    1 C57 
CONECT      H59    1 C59 
xxCONECT      H15    1 O15 
xxCONECT      H16    1 O16 
xxCONECT      H70    1 O70 
xxCONECT      H71    1 O71 
END
HET    DFJ             75
HETNAM     DFJ N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-
HETNAM   2 DFJ PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-
HETNAM   3 DFJ PHENYLALANINAMIDE
FORMUL      DFJ    C28 H29 N3 O9 F4 P2

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  1H8  2H8  
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     1H8     1 C8  
CONECT     2H8     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 1H21 2H21 
CONECT      C22    4 C21  C25  N45  H22 
CONECT      C25    3 C22  O26  N27 
CONECT      O26    1 C25 
CONECT      N27    3 C25 1H27 2H27 
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  1H4C 2H4C 
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 1H71 2H71 3H71 
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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H45    1 N45 
CONECT     1H27    1 N27 
CONECT     2H27    1 N27 
CONECT      H48    1 C48 
CONECT      H51    1 N51 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H30    1 C30 
CONECT      H34    1 C34 
CONECT      H31    1 C31 
CONECT      H6     1 C6  
CONECT      H33    1 C33 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     3H71    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]-
HETNAM   2 DFM L-PHENYLALANINAMIDE
FORMUL      DFM    C21 H24 N3 O6 F2 P1

RESIDUE   DFN     50
CONECT      C28    4 N22 1H28 2H28 3H28 
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  C23  F39 
CONECT      F39    1 C29 
CONECT      C20    3 C21  C19  C23 
CONECT      C23    3 C29  C20  H23 
CONECT      C19    3 C48  C20  C01 
CONECT      C01    3 C19  C05  C02 
CONECT      C02    3 C01  C03  C08 
CONECT      C03    3 C02  N04  O06 
CONECT      O06    1 C03 
CONECT      N04    3 C03  C05  H04 
CONECT      C05    3 C01  N04  O07 
CONECT      O07    1 C05 
CONECT      C08    3 C02  C13  C09 
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 1H26 2H26 
CONECT      C34    4 C26  O41  C40  H34 
CONECT      O41    2 C34  H41 
CONECT      C40    4 C34  O45 1H40 2H40 
CONECT      O45    2 C40  H45 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H48    1 C48 
CONECT      H23    1 C23 
CONECT      H31    1 C31 
CONECT      H24    1 C24 
CONECT      H04    1 N04 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H09    1 C09 
CONECT      H15    1 N15 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H34    1 C34 
CONECT      H41    1 O41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H45    1 O45 
END
HET    DFN             50
HETNAM     DFN 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-
HETNAM   2 DFN 1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
FORMUL      DFN    C22 H20 N3 O4 F1

RESIDUE   DFO     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      CH     4 CA   CM   OH1  OH2 
CONECT      OH1    2 CH   HH1 
CONECT      OH2    2 CH   HH2 
CONECT      CM     4 CH   C    F1   F2  
CONECT      F1     1 CM  
CONECT      F2     1 CM  
CONECT      C      3 CM   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HH1    1 OH1 
CONECT      HH2    1 OH2 
xxCONECT      HXT    1 OXT 
END
HET    DFO             30
HETNAM     DFO 2,2-DIFLUORO-3-HYDROSTATINE
FORMUL      DFO    C8 H15 N1 O4 F2

RESIDUE   DFP     24
CONECT      C1     4 O1P  C2   C3   H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      C1'    4 O2P  C2'  C3'  H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT      C3'    4 C1' 1H3' 2H3' 3H3' 
CONECT      P      3 O1P  O2P  O3P 
CONECT      O1P    2 C1   P   
CONECT      O2P    2 C1'  P   
CONECT      O3P    1 P   
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
END
HET    DFP             24
HETNAM     DFP DIISOPROPYLPHOSPHONO GROUP
FORMUL      DFP    C6 H14 O3 P1

RESIDUE   DFR     26
CONECT      C1     4 C2   C6   O1   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   C7   H3  
CONECT      C4     4 C3   C5   O4   O1  
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      C6     4 C1   O6  1H6  2H6  
CONECT      C7     4 C3  1H7  2H7  3H7  
CONECT      O1     2 C1   C4  
CONECT      O2     2 C2   HO2 
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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    DFR             26
HETNAM     DFR 3-DEOXY-3-METHYL-D-FRUCTOSE
FORMUL      DFR    C7 H14 O5

RESIDUE   DFT     36
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  H1*  C1  
CONECT      C2     3 C3   F2   C1  
CONECT      C4     3 C5   F4   C3  
CONECT      C5     3 C4   C5M  C6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 C5   H6   C1  
CONECT      F4     1 C4  
CONECT      C3     3 C2   C4   H3  
CONECT      F2     1 C2  
CONECT      C1     3 C1*  C2   C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 C3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
END
HET    DFT             36
HETNAM     DFT 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE
HETNAM   2 DFT -5'MONOPHOSPHATE
FORMUL      DFT    C12 H15 O6 F2 P1

RESIDUE   DFU     23
CONECT      C1     4 C2   N5  1H1  2H1  
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  1H6  2H6  3H6  
CONECT      O4     2 C4   HO4 
CONECT      O3     2 C3   HO3 
CONECT      O2     2 C2   HO2 
CONECT      N5     3 C1   C5   HN5 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     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  1H8  2H8  
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     1H8     1 C8  
CONECT     2H8     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  
CONECT      HO3    1 O3  
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 1H8C 2H8C 
CONECT      O24    1 C23 
CONECT      O3     2 C23  H3  
CONECT      H2     1 C2  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
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      H17    1 C17 
CONECT      H9     1 N9  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
xxCONECT      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  1H1  2H1  
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  1H5  2H5  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      F2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    DFX             18
HETNAM     DFX 1,2-DEOXY-2-FLUORO-XYLOPYRANOSE
FORMUL      DFX    C5 H9 O3 F1

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    41H23 2H23  C8   O24 
CONECT      C8     4 N9   C23 1H8C 2H8C 
CONECT      O24    2 C23  H24 
CONECT      CAA    4 N9  1HAA 2HAA 3HAA 
CONECT      H2     1 C2  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
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      H17    1 C17 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 O24 
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 1H23 2H23 
CONECT      C8     4 N9   C23 1H8C 2H8C 
CONECT      O24    2 C23  H24 
CONECT      H2     1 C2  
CONECT      H90    1 N90 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H9     1 N9  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
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      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3T    1 O3* 
END
HET    DG              37
HETNAM     DG  2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      DG     C10 H14 N5 O7 P1

RESIDUE   DG2     23
CONECT      C3     4 C4   O2   C7   H3  
CONECT      C4     4 C3   O5  1H4  2H4  
CONECT      O2     2 C3   P1  
CONECT      O5     2 C4   P6  
CONECT      O7     2 C7   H7  
CONECT      O8     1 C7  
CONECT      O9     2 P1   H9  
CONECT      O10    2 P1   H10 
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   H14 
CONECT      O13    2 P6   H13 
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      H7     1 O7  
xxCONECT      H9     1 O9  
xxCONECT      H10    1 O10 
xxCONECT      H13    1 O13 
xxCONECT      H14    1 O14 
END
HET    DG2             23
HETNAM     DG2 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  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    DG3             46
HETNAM     DG3 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      DG3    C10 H16 N5 O12 P3

RESIDUE   DG6     30
CONECT      C1     4 O1   C2  1HC1 2HC1 
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
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  1HC6 2HC6 
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
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   DGA    120
CONECT      CA1    3 CA2  OA1  OG1 
CONECT      CA2    4 CA1  CA3 1HA2 2HA2 
CONECT      CA3    4 CA2  CA4 1HA3 2HA3 
CONECT      CA4    4 CA3  CA5 1HA4 2HA4 
CONECT      CA5    4 CA4  CA6 1HA5 2HA5 
CONECT      CA6    4 CA5  CA7 1HA6 2HA6 
CONECT      CA7    4 CA6  CA8 1HA7 2HA7 
CONECT      CA8    4 CA7  CA9 1HA8 2HA8 
CONECT      CA9    4 CA8 AC10 1HA9 2HA9 
CONECT     AC10    4 CA9 AC11 1HAT 2HAT 
CONECT     AC11    4AC10 AC12 1HAE 2HAE 
CONECT     AC12    4AC11 AC13 1HAW 2HAW 
CONECT     AC13    4AC12 AC14 1HAH 2HAH 
CONECT     AC14    4AC13 AC15 1HAF 2HAF 
CONECT     AC15    4AC14 AC16 1HAN 2HAN 
CONECT     AC16    4AC15 AC17 1HAS 2HAS 
CONECT     AC17    4AC16 AC18 1HAV 2HAV 
CONECT     AC18    4AC17 1HAG 2HAG 3HAG 
CONECT      OA1    1 CA1 
CONECT      CB1    3 CB2  OB1  OG2 
CONECT      CB2    4 CB1  CB3 1HB2 2HB2 
CONECT      CB3    4 CB2  CB4 1HB3 2HB3 
CONECT      CB4    4 CB3  CB5 1HB4 2HB4 
CONECT      CB5    4 CB4  CB6 1HB5 2HB5 
CONECT      CB6    4 CB5  CB7 1HB6 2HB6 
CONECT      CB7    4 CB6  CB8 1HB7 2HB7 
CONECT      CB8    4 CB7  CB9 1HB8 2HB8 
CONECT      CB9    4 CB8 BC10 1HB9 2HB9 
CONECT     BC10    4 CB9 BC11 1HBT 2HBT 
CONECT     BC11    4BC10 BC12 1HBE 2HBE 
CONECT     BC12    4BC11 BC13 1HBW 2HBW 
CONECT     BC13    4BC12 BC14 1HBH 2HBH 
CONECT     BC14    4BC13 BC15 1HBF 2HBF 
CONECT     BC15    4BC14 BC16 1HBN 2HBN 
CONECT     BC16    4BC15 BC17 1HBS 2HBS 
CONECT     BC17    4BC16 BC18 1HBV 2HBV 
CONECT     BC18    4BC17 1HBG 2HBG 3HBG 
CONECT      OB1    1 CB1 
CONECT      OG1    2 CA1  CG1 
CONECT      CG1    4 OG1  CG2 1HG1 2HG1 
CONECT      CG2    4 CG1  OG2  CG3  HG2 
CONECT      OG2    2 CB1  CG2 
CONECT      CG3    4 CG2  OXT 1HG3 2HG3 
CONECT      OXT    2 CG3  HXT 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
CONECT     1HA6    1 CA6 
CONECT     2HA6    1 CA6 
CONECT     1HA7    1 CA7 
CONECT     2HA7    1 CA7 
CONECT     1HA8    1 CA8 
CONECT     2HA8    1 CA8 
CONECT     1HA9    1 CA9 
CONECT     2HA9    1 CA9 
CONECT     1HAT    1AC10 
CONECT     2HAT    1AC10 
CONECT     1HAE    1AC11 
CONECT     2HAE    1AC11 
CONECT     1HAW    1AC12 
CONECT     2HAW    1AC12 
CONECT     1HAH    1AC13 
CONECT     2HAH    1AC13 
CONECT     1HAF    1AC14 
CONECT     2HAF    1AC14 
CONECT     1HAN    1AC15 
CONECT     2HAN    1AC15 
CONECT     1HAS    1AC16 
CONECT     2HAS    1AC16 
CONECT     1HAV    1AC17 
CONECT     2HAV    1AC17 
CONECT     1HAG    1AC18 
CONECT     2HAG    1AC18 
CONECT     3HAG    1AC18 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     1HB4    1 CB4 
CONECT     2HB4    1 CB4 
CONECT     1HB5    1 CB5 
CONECT     2HB5    1 CB5 
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT     1HB7    1 CB7 
CONECT     2HB7    1 CB7 
CONECT     1HB8    1 CB8 
CONECT     2HB8    1 CB8 
CONECT     1HB9    1 CB9 
CONECT     2HB9    1 CB9 
CONECT     1HBT    1BC10 
CONECT     2HBT    1BC10 
CONECT     1HBE    1BC11 
CONECT     2HBE    1BC11 
CONECT     1HBW    1BC12 
CONECT     2HBW    1BC12 
CONECT     1HBH    1BC13 
CONECT     2HBH    1BC13 
CONECT     1HBF    1BC14 
CONECT     2HBF    1BC14 
CONECT     1HBN    1BC15 
CONECT     2HBN    1BC15 
CONECT     1HBS    1BC16 
CONECT     2HBS    1BC16 
CONECT     1HBV    1BC17 
CONECT     2HBV    1BC17 
CONECT     1HBG    1BC18 
CONECT     2HBG    1BC18 
CONECT     3HBG    1BC18 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT      HXT    1 OXT 
END
HET    DGA            120
HETNAM     DGA DIACYL GLYCEROL
FORMUL      DGA    C39 H76 O5

RESIDUE   DGB     60
CONECT      CAK    3 CAF  CBA  HAK 
CONECT      CAF    3 CAK  CAE  HAF 
CONECT      CAE    3 CAF  CAG  HAE 
CONECT      CAG    3 CAE  CAL  HAG 
CONECT      CAL    3 CAG  CBA  HAL 
CONECT      CBA    3 CAK  CAL  CAY 
CONECT      CAY    3 CBA  NBC  OAB 
CONECT      OAB    1 CAY 
CONECT      NBC    3 CAY  CAT  CAU 
CONECT      CAU    4 NBC  CAS 1HAU 2HAU 
CONECT      CAS    4 CAU  CBB 1HAS 2HAS 
CONECT      CAT    4 NBC  CAR 1HAT 2HAT 
CONECT      CAR    4 CAT  CBB 1HAR 2HAR 
CONECT      CBB    4 CAS  CAR  CAQ  HBB 
CONECT      CAQ    4 CBB  CAO 1HAQ 2HAQ 
CONECT      CAO    4 CAQ  CAN 1HAO 2HAO 
CONECT      CAN    4 CAO  CAP 1HAN 2HAN 
CONECT      CAP    4 CAN  NAW 1HAP 2HAP 
CONECT      NAW    3 CAP  CAX  HAW 
CONECT      CAX    3 NAW  OAA  CAC 
CONECT      OAA    1 CAX 
CONECT      CAC    4 CAX  CAD 1HAC 2HAC 
CONECT      CAD    4 CAC  CAZ 1HAD 2HAD 
CONECT      CAZ    3 CAD  CAJ  CAM 
CONECT      CAJ    3 CAZ  CAH  HAJ 
CONECT      CAH    3 CAJ  CAI  HAH 
CONECT      CAI    3 CAH  NAV  HAI 
CONECT      NAV    2 CAI  CAM 
CONECT      CAM    3 CAZ  NAV  HAM 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAJ    1 CAJ 
CONECT      HAH    1 CAH 
CONECT      HAI    1 CAI 
CONECT      HAM    1 CAM 
CONECT      HAW    1 NAW 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT      HBB    1 CBB 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT      HAL    1 CAL 
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT      HAK    1 CAK 
END
HET    DGB             60
HETSYN     DGB FK-866
HETNAM     DGB N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-
HETNAM   2 DGB YLPROPANAMIDE
FORMUL      DGB    C24 H31 N3 O2

RESIDUE   DGC     20
CONECT      C1     4 C2   O5   O1   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HB  
CONECT      C3     4 C2   C4   O3   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      HA     1 O1  
CONECT      H3     1 C3  
CONECT      HB     1 O2  
CONECT      H4     1 C4  
CONECT      HC     1 O3  
xxCONECT      H6A    1 O6A 
END
HET    DGC             20
HETNAM     DGC D-GLUCURONIC ACID
FORMUL      DGC    C6 H8 O6

RESIDUE   DGD    162
CONECT     AC1     3AC2  AO1  GO1  
CONECT     AC2     4AC1  AC3  1HA2 2HA2 
CONECT     AC3     4AC2  AC4  1HA3 2HA3 
CONECT     AC4     4AC3  AC5  1HA4 2HA4 
CONECT     AC5     4AC4  AC6  1HA5 2HA5 
CONECT     AC6     4AC5  AC7  1HA6 2HA6 
CONECT     AC7     4AC6  AC8  1HA7 2HA7 
CONECT     AC8     4AC7  AC9  1HA8 2HA8 
CONECT     AC9     4AC8  AC10 1HA9 2HA9 
CONECT     AC10    4AC9  AC11 1HAT 2HAT 
CONECT     AC11    4AC10 AC12 1HAE 2HAE 
CONECT     AC12    4AC11 AC13 1HAW 2HAW 
CONECT     AC13    4AC12 AC14 1HAH 2HAH 
CONECT     AC14    4AC13 AC15 1HAF 2HAF 
CONECT     AC15    4AC14 AC16 1HAN 2HAN 
CONECT     AC16    4AC15 AC17 1HAS 2HAS 
CONECT     AC17    4AC16 AC18 1HAV 2HAV 
CONECT     AC18    4AC17 1HAG 2HAG 3HAG 
CONECT     AO1     1AC1  
CONECT     BC1     3BC2  BO1  GO2  
CONECT     BC2     4BC1  BC3  1HB2 2HB2 
CONECT     BC3     4BC2  BC4  1HB3 2HB3 
CONECT     BC4     4BC3  BC5  1HB4 2HB4 
CONECT     BC5     4BC4  BC6  1HB5 2HB5 
CONECT     BC6     4BC5  BC7  1HB6 2HB6 
CONECT     BC7     4BC6  BC8  1HB7 2HB7 
CONECT     BC8     4BC7  BC9  1HB8 2HB8 
CONECT     BC9     4BC8  BC10 1HB9 2HB9 
CONECT     BC10    4BC9  BC11 1HBT 2HBT 
CONECT     BC11    4BC10 BC12 1HBE 2HBE 
CONECT     BC12    4BC11 BC13 1HBW 2HBW 
CONECT     BC13    4BC12 BC14 1HBH 2HBH 
CONECT     BC14    4BC13 BC15 1HBF 2HBF 
CONECT     BC15    4BC14 BC16 1HBN 2HBN 
CONECT     BC16    4BC15 BC17 1HBS 2HBS 
CONECT     BC17    4BC16 BC18 1HBV 2HBV 
CONECT     BC18    4BC17 1HBG 2HBG 3HBG 
CONECT     BO1     1BC1  
CONECT     GO1     2AC1  GC1  
CONECT     GC1     4GO1  GC2  1HG1 2HG1 
CONECT     GC2     4GC1  GO2  GC3   HG2 
CONECT     GO2     2BC1  GC2  
CONECT     GC3     4GC2  GO3  1HG3 2HG3 
CONECT     GO3     2GC3  DC1  
CONECT     DC1     4GO3  DC2  DO6   HD1 
CONECT     DC2     4DC1  DC3  DO2   HD2 
CONECT     DO2     2DC2  DHO2 
CONECT     DC3     4DC2  DC4  DO3   HD3 
CONECT     DO3     2DC3  DHO3 
CONECT     DC4     4DC3  DC5  DO4   HD4 
CONECT     DO4     2DC4  DHO4 
CONECT     DC5     4DC4  DO6  DC6   HD5 
CONECT     DO5     2DC6  EC1  
CONECT     DC6     4DC5  DO5  1HD6 2HD6 
CONECT     DO6     2DC1  DC5  
CONECT     EC1     4DO5  EC2  EO6   HE1 
CONECT     EC2     4EC1  EC3  EO2   HE2 
CONECT     EO2     2EC2  EHO2 
CONECT     EC3     4EC2  EC4  EO3   HE3 
CONECT     EO3     2EC3  EHO3 
CONECT     EC4     4EC3  EC5  EO4   HE4 
CONECT     EO4     2EC4  EHO4 
CONECT     EC5     4EC4  EC6  EO6   HE5 
CONECT     EO6     2EC1  EC5  
CONECT     EC6     4EC5  EO5  1HE6 2HE6 
CONECT     EO5     2EC6  EHO5 
CONECT     1HA2    1AC2  
CONECT     2HA2    1AC2  
CONECT     1HA3    1AC3  
CONECT     2HA3    1AC3  
CONECT     1HA4    1AC4  
CONECT     2HA4    1AC4  
CONECT     1HA5    1AC5  
CONECT     2HA5    1AC5  
CONECT     1HA6    1AC6  
CONECT     2HA6    1AC6  
CONECT     1HA7    1AC7  
CONECT     2HA7    1AC7  
CONECT     1HA8    1AC8  
CONECT     2HA8    1AC8  
CONECT     1HA9    1AC9  
CONECT     2HA9    1AC9  
CONECT     1HAT    1AC10 
CONECT     2HAT    1AC10 
CONECT     1HAE    1AC11 
CONECT     2HAE    1AC11 
CONECT     1HAW    1AC12 
CONECT     2HAW    1AC12 
CONECT     1HAH    1AC13 
CONECT     2HAH    1AC13 
CONECT     1HAF    1AC14 
CONECT     2HAF    1AC14 
CONECT     1HAN    1AC15 
CONECT     2HAN    1AC15 
CONECT     1HAS    1AC16 
CONECT     2HAS    1AC16 
CONECT     1HAV    1AC17 
CONECT     2HAV    1AC17 
CONECT     1HAG    1AC18 
CONECT     2HAG    1AC18 
CONECT     3HAG    1AC18 
CONECT     1HB2    1BC2  
CONECT     2HB2    1BC2  
CONECT     1HB3    1BC3  
CONECT     2HB3    1BC3  
CONECT     1HB4    1BC4  
CONECT     2HB4    1BC4  
CONECT     1HB5    1BC5  
CONECT     2HB5    1BC5  
CONECT     1HB6    1BC6  
CONECT     2HB6    1BC6  
CONECT     1HB7    1BC7  
CONECT     2HB7    1BC7  
CONECT     1HB8    1BC8  
CONECT     2HB8    1BC8  
CONECT     1HB9    1BC9  
CONECT     2HB9    1BC9  
CONECT     1HBT    1BC10 
CONECT     2HBT    1BC10 
CONECT     1HBE    1BC11 
CONECT     2HBE    1BC11 
CONECT     1HBW    1BC12 
CONECT     2HBW    1BC12 
CONECT     1HBH    1BC13 
CONECT     2HBH    1BC13 
CONECT     1HBF    1BC14 
CONECT     2HBF    1BC14 
CONECT     1HBN    1BC15 
CONECT     2HBN    1BC15 
CONECT     1HBS    1BC16 
CONECT     2HBS    1BC16 
CONECT     1HBV    1BC17 
CONECT     2HBV    1BC17 
CONECT     1HBG    1BC18 
CONECT     2HBG    1BC18 
CONECT     3HBG    1BC18 
CONECT     1HG1    1GC1  
CONECT     2HG1    1GC1  
CONECT      HG2    1GC2  
CONECT     1HG3    1GC3  
CONECT     2HG3    1GC3  
CONECT      HD1    1DC1  
CONECT      HD2    1DC2  
CONECT     DHO2    1DO2  
CONECT      HD3    1DC3  
CONECT     DHO3    1DO3  
CONECT      HD4    1DC4  
CONECT     DHO4    1DO4  
CONECT      HD5    1DC5  
CONECT     1HD6    1DC6  
CONECT     2HD6    1DC6  
CONECT      HE1    1EC1  
CONECT      HE2    1EC2  
CONECT     EHO2    1EO2  
CONECT      HE3    1EC3  
CONECT     EHO3    1EO3  
CONECT      HE4    1EC4  
CONECT     EHO4    1EO4  
CONECT      HE5    1EC5  
CONECT     1HE6    1EC6  
CONECT     2HE6    1EC6  
CONECT     EHO5    1EO5  
END
HET    DGD            162
HETNAM     DGD DIGALACTOSYL DIACYL GLYCEROL (DGDG)
FORMUL      DGD    C51 H96 O15

RESIDUE   DGG    125
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1HC9 2HC9 
CONECT      C8     4 C9   C7  1HC8 2HC8 
CONECT      C7     4 C8   C6  1HC7 2HC7 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      C5     4 C6   C4  1HC5 2HC5 
CONECT      C4     4 C5   C3  1HC4 2HC4 
CONECT      C3     4 C4   C2  1HC3 2HC3 
CONECT      C2     4 C3   C1  1HC2 2HC2 
CONECT      C1     3 C2   O1   O17 
CONECT      O1     1 C1  
CONECT      O17    2 C1   C17 
CONECT      C17    4 O17  C19 1H17 2H17 
CONECT      C19    4 C17  O19  C18 1H19 
CONECT      O19    2 C19  C21 
CONECT      C21    3 O19  O21  C22 
CONECT      O21    1 C21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30  C39 1H29 
CONECT      C30    4 C29  C39  C31 1H30 
CONECT      C39    4 C29  C30 1H39 2H39 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C18    4 C19  OP2 1H18 2H18 
CONECT      P      4 OP1  OP2  OP3  OP4 
CONECT      OP1    2 P   1HOP 
CONECT      OP2    2 C18  P   
CONECT      OP3    1 P   
CONECT      OP4    2 P    C40 
CONECT      C40    4 OP4  C41 1H40 2H40 
CONECT      C41    4 C40  O42  C43 1H41 
CONECT      O42    2 C41 1H42 
CONECT      C43    4 C41  O44 1H43 2H43 
CONECT      O44    2 C43 1H44 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H19    1 C19 
xxCONECT     1HOP    1 OP1 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     1H42    1 O42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 O44 
END
HET    DGG            125
HETNAM     DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-
HETNAM   2 DGG OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL
FORMUL      DGG    C39 H75 O10 P1

RESIDUE   DGH     21
CONECT      N      3 CA  1HN  2HA  
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     1HN     1 N   
CONECT     2HA     1 N   
CONECT      HB     1 CA  
CONECT      HA     1 C2  
CONECT      HC     1 C6  
CONECT      HD     1 C3  
CONECT      HE     1 O4  
CONECT      HF     1 C5  
xxCONECT      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  O3A  O2B  O3B 
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O5*  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  H3*  C2* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
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  1HN2 2HN2 
CONECT      N1     3 C2   HN1  C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT     *HO3    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    DGI             42
HETNAM     DGI 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE
FORMUL      DGI    C10 H15 N5 O10 P2

RESIDUE   DGL     19
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
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      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE2    1 OE2 
xxCONECT      HXT    1 OXT 
END
HET    DGL             19
HETNAM     DGL D-GLUTAMIC ACID
FORMUL      DGL    C5 H9 N1 O4

RESIDUE   DGM     22
CONECT      C1     3 O5   H1   C2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O5     2 C1   C5  
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
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  
END
HET    DGM             22
HETNAM     DGM D-GLUCOPYRANOSYLIUM
FORMUL      DGM    C6 H11 O5

RESIDUE   DGN     20
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  NE2 
CONECT      OE1    1 CD  
CONECT      NE2    3 CD  1HE2 2HE2 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE2    1 NE2 
CONECT     2HE2    1 NE2 
xxCONECT      HXT    1 OXT 
END
HET    DGN             20
HETNAM     DGN D-GLUTAMINE
FORMUL      DGN    C5 H10 N2 O3

RESIDUE   DGP     37
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    DGP             37
HETNAM     DGP 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      DGP    C10 H14 N5 O7 P1

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  1H6  2H6  
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      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO7    1 O7  
END
HET    DGS             25
HETNAM     DGS 3,6-ANHYDRO-D-GALACTOSE-2-SULFATE
FORMUL      DGS    C6 H10 O8 S1

RESIDUE   DGT     47
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    DGT             47
HETNAM     DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      DGT    C10 H16 N5 O13 P3

RESIDUE   DGX    119
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   C1X 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13  O12  H12 
CONECT      O12    2 C12 2HO1 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  O14 
CONECT      O14    2 C14 4HO1 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    3 C17  C21  C22 
CONECT      C21    4 C20  O21 1H21 2H21 
CONECT      O21    2 C21  C23 
CONECT      C22    3 C20  C23  H22 
CONECT      C23    3 O21  C22  O23 
CONECT      O23    1 C23 
CONECT      C1X    4 O3   C2X  O5X  H1X 
CONECT      C2X    4 C1X  C3X 1H2X 2H2X 
CONECT      C3X    4 C2X  C4X  O3X  H3X 
CONECT      O3X    2 C3X 3HOX 
CONECT      C4X    4 C3X  C5X  O4X  H4X 
CONECT      O4X    2 C4X  C1Y 
CONECT      C5X    4 C4X  C6X  O5X  H5X 
CONECT      O5X    2 C1X  C5X 
CONECT      C6X    4 C5X 1H6X 2H6X 3H6X 
CONECT      C1Y    4 O4X  C2Y  O5Y  H1Y 
CONECT      C2Y    4 C1Y  C3Y 1H2Y 2H2Y 
CONECT      C3Y    4 C2Y  C4Y  O3Y  H3Y 
CONECT      O3Y    2 C3Y 3HOY 
CONECT      C4Y    4 C3Y  C5Y  O4Y  H4Y 
CONECT      O4Y    2 C4Y  C1Z 
CONECT      C5Y    4 C4Y  C6Y  O5Y  H5Y 
CONECT      O5Y    2 C1Y  C5Y 
CONECT      C6Y    4 C5Y 1H6Y 2H6Y 3H6Y 
CONECT      C1Z    4 O4Y  C2Z  O5Z  H1Z 
CONECT      C2Z    4 C1Z  C3Z 1H2Z 2H2Z 
CONECT      C3Z    4 C2Z  C4Z  O3Z  H3Z 
CONECT      O3Z    2 C3Z 3HOZ 
CONECT      C4Z    4 C3Z  C5Z  O4Z  H4Z 
CONECT      O4Z    2 C4Z 4HOZ 
CONECT      C5Z    4 C4Z  C6Z  O5Z  H5Z 
CONECT      O5Z    2 C1Z  C5Z 
CONECT      C6Z    4 C5Z 1H6Z 2H6Z 3H6Z 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     2HO1    1 O12 
CONECT     4HO1    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H1X    1 C1X 
CONECT     1H2X    1 C2X 
CONECT     2H2X    1 C2X 
CONECT      H3X    1 C3X 
CONECT     3HOX    1 O3X 
CONECT      H4X    1 C4X 
CONECT      H5X    1 C5X 
CONECT     1H6X    1 C6X 
CONECT     2H6X    1 C6X 
CONECT     3H6X    1 C6X 
CONECT      H1Y    1 C1Y 
CONECT     1H2Y    1 C2Y 
CONECT     2H2Y    1 C2Y 
CONECT      H3Y    1 C3Y 
CONECT     3HOY    1 O3Y 
CONECT      H4Y    1 C4Y 
CONECT      H5Y    1 C5Y 
CONECT     1H6Y    1 C6Y 
CONECT     2H6Y    1 C6Y 
CONECT     3H6Y    1 C6Y 
CONECT      H1Z    1 C1Z 
CONECT     1H2Z    1 C2Z 
CONECT     2H2Z    1 C2Z 
CONECT      H3Z    1 C3Z 
CONECT     3HOZ    1 O3Z 
CONECT      H4Z    1 C4Z 
CONECT     4HOZ    1 O4Z 
CONECT      H5Z    1 C5Z 
CONECT     1H6Z    1 C6Z 
CONECT     2H6Z    1 C6Z 
CONECT     3H6Z    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  1H3C 2H3C 
CONECT      O4     2 C3   H4  
CONECT      H1     1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 O3  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H4     1 O4  
END
HET    DGY             13
HETNAM     DGY (2R)-2,3-DIHYDROXYPROPANOIC ACID
FORMUL      DGY    C3 H6 O4

RESIDUE   DH1     47
CONECT      C16    4 O1  1H16 2H16 3H16 
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'  C6'  O5' 
CONECT      O5'    2 C5'  C52 
CONECT      C52    4 O5'  C1  1H52 2H52 
CONECT      C1     4 C52  C3  1H1  2H1  
CONECT      C3     4 C1   C7  1H3  2H3  
CONECT      C7     4 C3   C8  1H7  2H7  
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  1H51 2H51 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 C5   N3   N4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H6'    1 C6' 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      HO9    1 O9  
END
HET    DH1             47
HETNAM     DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]
HETNAM   2 DH1 PYRIMIDINE
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      HA     1 O30 
CONECT      HB     1 C5  
CONECT      HC     1 O29 
CONECT      HD     1 C10 
CONECT      H11    1 C11 
CONECT      H27    1 O27 
CONECT      H15    1 C15 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H24    1 O24 
CONECT      H23    1 O23 
END
HET    DH2             34
HETSYN     DH2 (2S,3S)-TRANS-DIHYDROQUERCETIN
HETNAM     DH2 (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-
HETNAM   2 DH2 DIHYDRO-4H-CHROMEN-4-ONE
FORMUL      DH2    C15 H12 O7

RESIDUE   DH3     49
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C4     3 N4   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C5     3 C4   C6   C51 
CONECT      C51    4 C5   C1' 1H51 2H51 
CONECT      C1'    3 C51  C2'  C6' 
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  1H1  2H1  
CONECT      C3     4 C1   C7  1H3  2H3  
CONECT      C7     4 C3   C8  1H7  2H7  
CONECT      C8     3 C7   O10  O9  
CONECT      O10    1 C8  
CONECT      O9     2 C8   HO9 
CONECT      C4'    3 C52  C3'  O5  
CONECT      O5     2 C4'  C5* 
CONECT      C5*    4 O5  1H5* 2H5* 3H5* 
CONECT      C3'    3 C4'  O4   C2' 
CONECT      O4     2 C3'  C4* 
CONECT      C4*    4 O4  1H4* 2H4* 3H4* 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     3H4*    1 C4* 
CONECT      H2'    1 C2' 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H6'    1 C6' 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      HO9    1 O9  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     3H5*    1 C5* 
END
HET    DH3             49
HETNAM     DH3 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-
HETNAM   2 DH3 PENTYNYL)]BENZYL PYRIMIDINE
FORMUL      DH3    C19 H22 N4 O4

RESIDUE   DHA     11
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     3 N    C    CB  
CONECT      CB     3 CA  2HB  3HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      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      H5     1 C5  
CONECT      H6     1 C6  
xxCONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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      H3'    1 O3' 
CONECT      H4'    1 O4' 
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  1H3  2H3  
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  
xxCONECT      HO1    1 O12 
xxCONECT      HO5    1 O51 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    DHD             15
HETNAM     DHD 2,4-DIOXO-PENTANEDIOIC ACID
FORMUL      DHD    C5 H4 O6

RESIDUE   DHE     81
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  OMB 
CONECT      OMB    1 C2B 
CONECT      C3B    4 C2B  C4B  CAB  CGB 
CONECT      CGB    4 C3B 1HGB 2HGB 3HGB 
CONECT      CAB    4 C3B  CBB 1HAB 2HAB 
CONECT      CBB    3 CAB  O1B  O2B 
CONECT      O1B    1 CBB 
CONECT      O2B    2 CBB  H2B 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  OMC 
CONECT      OMC    1 C2C 
CONECT      C3C    4 C2C  C4C  CAC  CGC 
CONECT      CGC    4 C3C 1HGC 2HGC 3HGC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    3 CAC  O1C  O2C 
CONECT      O1C    1 CBC 
CONECT      O2C    2 CBC  H2C 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HGB    1 CGB 
CONECT     2HGB    1 CGB 
CONECT     3HGB    1 CGB 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
xxCONECT      H2B    1 O2B 
CONECT     1HGC    1 CGC 
CONECT     2HGC    1 CGC 
CONECT     3HGC    1 CGC 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
xxCONECT      H2C    1 O2C 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    DHE             81
HETNAM     DHE HEME D
FORMUL      DHE    C34 H32 N4 O10 FE1

RESIDUE   DHF     53
CONECT      N1     3 C2   C8A  HN1 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
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  1H7  2H7  
CONECT      N8     3 C7   C8A  HN8 
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   N10 1H9  2H9  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      HN1    1 N1  
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
END
HET    DHF             53
HETNAM     DHF DIHYDROFOLIC ACID
FORMUL      DHF    C19 H21 N7 O6

RESIDUE   DHG     70
CONECT      C1     3 C2   N    O1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      O1     1 C1  
CONECT      N      3 C1   CH2  HN  
CONECT      CH1    4 CH2  O3P 1HH1 2HH1 
CONECT      CH2    4 N    CH1  CH3  HH2 
CONECT      CH3    4 CH2  CH4 1HH3 2HH3 
CONECT      CH4    4 CH3  CH5 1HH4 2HH4 
CONECT      CH5    4 CH4  CH6 1HH5 2HH5 
CONECT      CH6    4 CH5 1HH6 2HH6 3HH6 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 CH1  P   
CONECT      P      4 O1P  O2P  O3P  OG1 
CONECT      OG1    2 P    CG1 
CONECT      CG1    4 OG1  CG2 1HG1 2HG1 
CONECT      CG2    4 CG1  OG2 1HG2 2HG2 
CONECT      OG2    2 CG2 2HOG 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN     1 N   
CONECT     1HH1    1 CH1 
CONECT     2HH1    1 CH1 
CONECT      HH2    1 CH2 
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     1HH4    1 CH4 
CONECT     2HH4    1 CH4 
CONECT     1HH5    1 CH5 
CONECT     2HH5    1 CH5 
CONECT     1HH6    1 CH6 
CONECT     2HH6    1 CH6 
CONECT     3HH6    1 CH6 
xxCONECT     2HOP    1 O2P 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     2HOG    1 OG2 
END
HET    DHG             70
HETNAM     DHG PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL
HETNAM   2 DHG ESTER
FORMUL      DHG    C20 H42 N1 O6 P1

RESIDUE   DHH     27
CONECT      NP1    3 C02 1HP1 2HP1 
CONECT      C02    4 NP1  C03  H02  C06 
CONECT      C03    3 C02  O04  O05 
CONECT      O04    2 C03  H04 
CONECT      O05    1 C03 
CONECT      C06    4 C02 1H06 2H06  C07 
CONECT      C07    4 C06 1H07 2H07  C08 
CONECT      C08    4 C07 1H08 2H08  C09 
CONECT      C09    4 C08 1H09 2H09  C10 
CONECT      C10    4 C09  H10  O1   O2  
CONECT      O1     2 C10  HO1 
CONECT      O2     2 C10  HO2 
xxCONECT      H04    1 O04 
CONECT      H02    1 C02 
CONECT     1HP1    1 NP1 
CONECT     2HP1    1 NP1 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     1H09    1 C09 
CONECT     2H09    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    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 ND1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 NE2 
xxCONECT      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   C1   O4  
CONECT      O4     2 C3   HO4 
CONECT      C1     4 C3   C7   H2   H1  
CONECT      C7     4 C1   P1   H3   H7  
CONECT      P1     4 C7   O6   C6   O7  
CONECT      O6     1 P1  
CONECT      O7     2 P1   HO7 
CONECT      C6     4 P1   C5  1H6  2H6  
CONECT      C5     3 C6   O5   C4  
CONECT      O5     1 C5  
CONECT      C4     4 C5   C2  1H4  2H4  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      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
HETNAM   2 DHJ ACID
FORMUL      DHJ    C7 H11 O7 P1

RESIDUE   DHK     22
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   H3  
CONECT      C4     4 C3   C5   O4   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  1H6C 2H6C 
CONECT      C      3 C1   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HC  
CONECT      O5     2 C5   HB  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H4     1 C4  
CONECT      H3     1 O3  
CONECT      H5     1 C5  
CONECT      HA     1 O4  
CONECT      HB     1 O5  
xxCONECT      HC     1 O2  
END
HET    DHK             22
HETNAM     DHK 3-DEHYDROSHIKIMATE
FORMUL      DHK    C7 H10 O5

RESIDUE   DHL     11
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB  2HA  3HA  
CONECT      CB     4 CA   SG  2HB  3HB  
CONECT      SG     2 CB   HS  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
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  2H7  1H7  
CONECT      C6     3 C7   C5  1H6  
CONECT      C5     4 C6   C4   C10  H5  
CONECT      C4     4 C5   C3  2H4  1H4  
CONECT      C3     4 C4   C2  2H3  1H3  
CONECT      C2     4 C3   C1  2H2  1H2  
CONECT      C1     4 C2   C8   C9   O1  
CONECT      C8     4 C1  3H8  2H8  1H8  
CONECT      C9     4 C1  3H9  2H9  1H9  
CONECT      C10    4 C5  3H10 2H10 1H10 
CONECT      O1     2 C1   H1  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     1H6     1 C6  
CONECT      H5     1 C5  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     3H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT     3H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     3H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H10    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  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   OG  1HD  2HD  
CONECT      OG     2 CD   HOG 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HOG    1 OG  
xxCONECT      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 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   HC7  C8   H7  
CONECT      HC7    1 C7  
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 1H11 2H11 
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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C17  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      O25    1 C24 
CONECT      C24    3 C23  O25  O26 
CONECT      O26    2 C24  H26 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
xxCONECT      H26    1 O26 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H12    1 C12 
CONECT     HO12    1 O12 
CONECT      H14    1 C14 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
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 C2   C4   O3  
CONECT      O3     2 C1   HO3 
CONECT      C2     3 N1   C1   O2  
CONECT      O2     1 C2  
CONECT      C3     3 N1   C4   O1  
CONECT      O1     1 C3  
CONECT      C4     3 C1   C3   C5  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      HN1    1 N1  
CONECT      HO3    1 O3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    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 N2   C8A  O   
CONECT      O      1 C1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     4 N2   C4  1H3  2H3  
CONECT      C4     4 C3   C4A 1H4  2H4  
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  1H9  2H9  3H9  
CONECT      HN2    1 N2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     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   H1   O1  
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  1HN  2HN  
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  1H6  2H6  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO2    1 O2  
CONECT      H5     1 C5  
CONECT      HO3    1 O3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
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 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   O3   C4  
CONECT      O3     1 C3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17  H17 
CONECT      O17    2 C17  HO7 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      HO7    1 O17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    DHT             51
HETNAM     DHT DIHYDROTESTOSTERONE
FORMUL      DHT    C19 H30 O2

RESIDUE   DHU     36
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1*  O2*  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      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    DHU             36
HETNAM     DHU 5,6-DIHYDROURIDINE-5'-PHOSPHATE
FORMUL      DHU    C9 H15 N2 O9 P1

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  1H7  2H7  
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     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      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   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C1'    4 N1   C2'  O4'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2'  HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3'  HO3 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  HO5 
CONECT      HN3    1 N3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H5'    1 C5' 
CONECT     2H5'    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      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT      H2     1 C2  
CONECT      H3T    1 O3* 
END
HET    DI              35
HETNAM     DI  2'-DEOXYINOSINE-5'-MONOPHOSPHATE
FORMUL      DI     C10 H13 N4 O7 P1

RESIDUE   DI2     64
CONECT      B1     3 C    O    O1  
CONECT      C      4 B1   C2   N    H   
CONECT      C2     4 C    C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N1  1H5  2H5  
CONECT      C6     4 N2   C7   C8   H6  
CONECT      C7     3 C6   N    O2  
CONECT      C8     4 C6   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   N2  1H10 2H10 
CONECT      C11    3 N2   C13  O3  
CONECT      C12    4 C13  C20 1H12 2H12 
CONECT      C13    4 C11  C12  N3   H13 
CONECT      C14    3 N3   C15  O4  
CONECT      C15    4 C14 1H15 2H15 3H15 
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  1HN1 2HN1 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    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     1HN1    1 N1  
CONECT     2HN1    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 N4 O5 B1

RESIDUE   DI3     67
CONECT      B1     3 C    O    O1  
CONECT      C      4 B1   C2   N    H   
CONECT      C2     4 C    C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   N1   N2  
CONECT      C7     4 C8   C9   N3   H7  
CONECT      C8     3 C7   N    O2  
CONECT      C9     4 C7   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  N3  1H11 2H11 
CONECT      C12    3 C14  N3   O3  
CONECT      C13    4 C14  C21 1H13 2H13 
CONECT      C14    4 C12  C13  N4   H14 
CONECT      C15    3 C16  N4   O4  
CONECT      C16    4 C15 1H16 2H16 3H16 
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  1HN2 2HN2 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    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     1HN2    1 N2  
CONECT     2HN2    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 N5 O5 B1

RESIDUE   DI4     67
CONECT      B1     3 C    O    O1  
CONECT      C      4 B1   C2   N    H   
CONECT      C2     4 C    C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N1  1H6  2H6  
CONECT      C7     4 C8   C9   N2   H7  
CONECT      C8     3 C7   N    O2  
CONECT      C9     4 C7   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  N2  1H11 2H11 
CONECT      C12    3 C14  N2   O3  
CONECT      C13    4 C14  C21 1H13 2H13 
CONECT      C14    4 C12  C13  N3   H14 
CONECT      C15    3 C16  N3   O4  
CONECT      C16    4 C15 1H16 2H16 3H16 
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  1HN1 2HN1 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    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     1HN1    1 N1  
CONECT     2HN1    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 N4 O5 B1

RESIDUE   DI5     61
CONECT      B1     3 C    O    O1  
CONECT      C      4 B1   C2   N    H   
CONECT      C2     4 C    C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N1  1H4  2H4  
CONECT      C6     3 C5   N    O2  
CONECT      C5     4 C6   C7   N2   H5  
CONECT      C7     4 C5   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   N2  1H9  2H9  
CONECT      C10    3 C12  N2   O3  
CONECT      C11    4 C12  C19 1H11 2H11 
CONECT      C12    4 C10  C11  N3   H12 
CONECT      C13    3 C14  N3   O4  
CONECT      C14    4 C13 1H14 2H14 3H14 
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  1HN1 2HN1 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    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     1HN1    1 N1  
CONECT     2HN1    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 N4 O5 B1

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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT     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   DI9     35
CONECT      CAB    4 CAJ  CAC 1HAB 2HAB 
CONECT      CAJ    4 CAB  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  CAL 1HAK 2HAK 
CONECT      CAL    4 CAK  CAC 1HAL 2HAL 
CONECT      CAC    4 CAB  CAL  OAD  HAC 
CONECT      OAD    2 CAC  PAE 
CONECT      PAE    4 OAD  OAA  NAM  OAF 
CONECT      NAM    3 PAE 1HAM 2HAM 
CONECT      OAA    1 PAE 
CONECT      OAF    2 PAE  CAG 
CONECT      CAG    4 OAF  CAH  CAN  HAG 
CONECT      CAH    4 CAG  CAI 1HAH 2HAH 
CONECT      CAI    4 CAH  CAO 1HAI 2HAI 
CONECT      CAO    4 CAI  CAN 1HAO 2HAO 
CONECT      CAN    4 CAG  CAO 1HAN 2HAN 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HAC    1 CAC 
CONECT     1HAM    1 NAM 
CONECT     2HAM    1 NAM 
CONECT      HAG    1 CAG 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
END
HET    DI9             35
HETNAM     DI9 DICYCLOPENTYL PHOSPHORAMIDATE
FORMUL      DI9    C10 H20 N1 O3 P1

RESIDUE   DIA     30
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C1     4 N1   C2  1HC1 2HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C7   N8  1HC8 2HC8 
CONECT      N8     3 C8  1HN8 2HN8 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
END
HET    DIA             30
HETSYN     DIA 1,8-DIAMINOOCTANE; OCTAMETHYLENEDIAMINE; 1,8-
HETSYN   2 DIA OCTANEDIAMINE
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  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   ND  1HG  2HG  
CONECT      ND     3 CG   CE1  CE2 
CONECT      CE1    4 ND  1HE1 2HE1 3HE1 
CONECT      CE2    4 ND  1HE2 2HE2 3HE2 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     3HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     3HE2    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  CL1   C9  
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 O2 CL2

RESIDUE   DID     52
CONECT      C4     3 C9   C3   C5  
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  1HN1 2HN1 
CONECT      N2     2 C9   HN2 
CONECT      O1     2 C1   C7  
CONECT      C7     4 O1   C8  1H7  2H7  
CONECT      C8     4 C7   C10 1H8  2H8  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C8' 1H11 2H11 
CONECT      C8'    4 C11  C7' 1H8' 2H8' 
CONECT      C7'    4 C8'  O1' 1H7' 2H7' 
CONECT      O1'    2 C7'  C1' 
CONECT      C1'    3 O1'  C2'  C6' 
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' 1H1' 2H1' 
CONECT      N2'    2 C9'  H1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT      H1     1 N2' 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
END
HET    DID             52
HETNAM     DID 4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE
FORMUL      DID    C20 H26 N4 O2

RESIDUE   DIF     30
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3  CL2  
CONECT     CL2     1 C2  
CONECT      C3     3 C2   C4   N1  
CONECT      C4     3 C3   C5  CL4  
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 1H13 2H13 
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     1H13    1 C13 
CONECT     2H13    1 C13 
xxCONECT      HO1    1 O1  
END
HET    DIF             30
HETSYN     DIF DICLOFENAC
HETNAM     DIF 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID
FORMUL      DIF    C14 H11 N1 O2 CL2

RESIDUE   DIG     24
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   N5   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   N5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      N5     3 C2   C5   HN5 
CONECT     1H1     1 C1  
CONECT     2H1     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     1H6     1 C6  
CONECT     2H6     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     38
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C6*  C3*  H4* 
CONECT      C6*    4 C4*  N1* 1H6* 2H6* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  N1* 1H2* 2H2* 
CONECT      N1*    4 C6*  C2*  C10  H1* 
CONECT      C10    4 N1*  C9  1H10 2H10 
CONECT      C9     3 C10  C8   C4  
CONECT      C8     3 C9   N7   H8  
CONECT      N7     3 C8   C5   H7  
CONECT      C5     4 N7   C6   C4   H5  
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     4 C9   C5   N3   H4  
CONECT      H1     1 N1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 N7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H1*    1 N1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
END
HET    DIH             38
HETSYN     DIH 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-
HETSYN   2 DIH H, (3R,4R)-N-[9-DEAZAHYPOXANTHIN-9-YL)METHYL]-4-
HETSYN   3 DIH HYDROXYMETHYL-PYRROLIDIN-3-OL
HETNAM     DIH 3-HYDROXY-4-HYDROXYMETHYL-1-(4-OXO-4,4A,5,7A-
HETNAM   2 DIH TETRAHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YLMETHYL)-
HETNAM   3 DIH PYRROLIDINIUM
FORMUL      DIH    C12 H19 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   DIL     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      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB   CD1 1HG1 2HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CD1    4 CG1 1HD1 2HD1 3HD1 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
xxCONECT      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   C4   N2  
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  1H5  2H5  3H5  
CONECT      C6     3 C3   O2   N4  
CONECT      O2     1 C6  
CONECT      N4     3 C6   C7   HN4 
CONECT      C7     3 N4   C9   N5  
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  1H10 2H10 3H10 
CONECT      C11    3 C8   O3   N7  
CONECT      O3     1 C11 
CONECT      N7     3 C11  C12  HN7 
CONECT      C12    4 N7   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  N8   N9  
CONECT      N9     3 C14 1HN9 2HN9 
CONECT      N8     3 C14 1HN8 2HN8 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      HN1    1 N1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      HN4    1 N4  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      HN7    1 N7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT     1HN8    1 N8  
CONECT     2HN8    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   O2   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C10  H5  
CONECT      C6     3 C9   O1   C10 
CONECT      C7     3 C8   H7   C9  
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      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
END
HET    DIN             20
HETNAM     DIN 1,6-DIHYDROXY NAPHTHALENE
FORMUL      DIN    C10 H8 O2

RESIDUE   DIO     14
CONECT      C1     4 O1   C1' 1H1  2H1  
CONECT      C2     4 O1   C2' 1H2  2H2  
CONECT      C1'    4 C1   O1' 1H1' 2H1' 
CONECT      C2'    4 C2   O1' 1H2' 2H2' 
CONECT      O1     2 C1   C2  
CONECT      O1'    2 C1'  C2' 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
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  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C1'    4 N    C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4' 1H5' 2H5' 3H5' 
CONECT      HN     1 N   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     3H5'    1 C5' 
END
HET    DIP             34
HETNAM     DIP DIPENTYLAMINE
FORMUL      DIP    C10 H23 N1

RESIDUE   DIQ     33
CONECT      N1     3 C2   C8   CM  
CONECT      CM     4 N1  1HM  2HM  3HM  
CONECT      C2     4 N1   C3   C    H2  
CONECT      C      3 C2   O    OXT 
CONECT      O      1 C   
CONECT      C3     4 C2   C3A 1H3  2H3  
CONECT      C3A    4 C3   C4   C7A  H3A 
CONECT      C4     4 C3A  C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C7A 1H7  2H7  
CONECT      C7A    4 C3A  C7   C8   H7A 
CONECT      C8     4 N1   C7A 1H8  2H8  
CONECT      OXT    2 C    HXT 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H3A    1 C3A 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H7A    1 C7A 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT      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   HA   N    C   
CONECT      CB     4 CA   NG  1HB  2HB  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   OXT  O   
CONECT      NG     3 CB   CD   HNG 
CONECT      CD     3 NG   NH1  NH2 
CONECT      OXT    2 C    HXT 
CONECT      O      1 C   
CONECT      NH1    2 CD   OH1 
CONECT      NH2    3 CD  1HH2 2HH2 
CONECT      OH1    2 NH1  HH1 
CONECT      HH1    1 OH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT      HNG    1 NG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
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      21H   2H   
CONECT     1H      1 O   
CONECT     2H      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 1H18 2H18 3H18 
CONECT      C19    4 N2   C20 1H19 2H19 
CONECT      C20    4 C19  N21 1H20 2H20 
CONECT      N21    3 C20  C22  C26 
CONECT      C22    4 N21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 XC24  H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 N21  C25 1H26 2H26 
CONECT     XC1     3XN2  XC17 XH1  
CONECT     XN2     3XC1  XC3  XC19 
CONECT     XC3     3XN2  XC4  XH3  
CONECT     XC4     3XC3  XC12 XH4  
CONECT     XC5     3XC6  XC12 XH5  
CONECT     XC6     3XC5  XC13 XH6  
CONECT     XN7     3XC13 XC14 XHN7 
CONECT     XC8     3XC9  XC14 XH8  
CONECT     XC9     3XC8  XC10 XH9  
CONECT     XC10    3XC9  XO10 XC11 
CONECT     XO10    2XC10 XC18 
CONECT     XC11    3XC10 XC15 XH11 
CONECT     XC12    3XC4  XC5  XC17 
CONECT     XC13    3XC6  XN7  XC16 
CONECT     XC14    3XN7  XC8  XC15 
CONECT     XC15    3XC11 XC14 XC16 
CONECT     XC16    3XC13 XC15 XC17 
CONECT     XC17    3XC1  XC12 XC16 
CONECT     XC18    4XO10 1HX8 2HX8 3HX8 
CONECT     XC19    4XN2  XC20 1HX9 2HX9 
CONECT     XC20    4XC19 XN21 1HX0 2HX0 
CONECT     XN21    3XC20 XC22 XC26 
CONECT     XC22    4XN21 XC23 1HX2 2HX2 
CONECT     XC23    4XC22 XC24 1HX3 2HX3 
CONECT     XC24    4 C24 XC23 XC25 XH24 
CONECT     XC25    4XC24 XC26 1HX5 2HX5 
CONECT     XC26    4XN21 XC25 1HX6 2HX6 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     XH1     1XC1  
CONECT     XH3     1XC3  
CONECT     XH4     1XC4  
CONECT     XH5     1XC5  
CONECT     XH6     1XC6  
CONECT     XHN7    1XN7  
CONECT     XH8     1XC8  
CONECT     XH9     1XC9  
CONECT     XH11    1XC11 
CONECT     1HX8    1XC18 
CONECT     2HX8    1XC18 
CONECT     3HX8    1XC18 
CONECT     1HX9    1XC19 
CONECT     2HX9    1XC19 
CONECT     1HX0    1XC20 
CONECT     2HX0    1XC20 
CONECT     1HX2    1XC22 
CONECT     2HX2    1XC22 
CONECT     1HX3    1XC23 
CONECT     2HX3    1XC23 
CONECT     XH24    1XC24 
CONECT     1HX5    1XC25 
CONECT     2HX5    1XC25 
CONECT     1HX6    1XC26 
CONECT     2HX6    1XC26 
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      H6     1 C6  
CONECT      H4     1 C4  
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 O3 I2

RESIDUE   DIV     19
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB1  CB2  C   
CONECT      CB1    4 CA   CG1 1HB1 2HB1 
CONECT      CG1    4 CB1 1HG1 2HG1 3HG1 
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
xxCONECT      HXT    1 OXT 
END
HET    DIV             19
HETNAM     DIV D-ISOVALINE
FORMUL      DIV    C5 H11 N1 O2

RESIDUE   DIX     29
CONECT      N      3 CM   C3   HN  
CONECT      CM     4 N   1HM  2HM  3HM  
CONECT      C3     4 N    C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2   C1' 1H1  2H1  
CONECT      C1'    4 C1   C2'  C5'  H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C5'    4 C1'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  C3' 1H4' 2H4' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    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  1H2  2H2  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C6   C4   C1'  H5  
CONECT      C1'    4 C5   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3' 1H4' 2H4' 3H4' 
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     3H4'    1 C4' 
END
HET    DIY             29
HETNAM     DIY 5-BUTYLPIPERIDINE
FORMUL      DIY    C9 H19 N1

RESIDUE   DIZ     32
CONECT     CL1     1 C1  
CONECT      C1     3CL1   C2   C6  
CONECT      C2     2 C1   C3  
CONECT      C3     2 C2   C4  
CONECT      C4     3 C3   C5   C7  
CONECT      C5     2 C4   C6  
CONECT      C6     2 C1   C5  
CONECT      C7     3 C4   C8   N1  
CONECT      C8     3 C7   O1   O2  
CONECT      O1     1 C8  
CONECT      O2     1 C8  
CONECT      N1     3 C7   C9   C17 
CONECT      C9     3 N1   O3   C10 
CONECT      O3     1 C9  
CONECT      C10    3 C9   C11  C15 
CONECT      C11    2 C10  C12 
CONECT      C12    3 C11  I1   C13 
CONECT      I1     1 C12 
CONECT      C13    2 C12  C14 
CONECT      C14    2 C13  C15 
CONECT      C15    3 C10  C14  N2  
CONECT      N2     2 C15  C16 
CONECT      C16    3 N2   O4   C17 
CONECT      O4     1 C16 
CONECT      C17    3 N1   C16  C18 
CONECT      C18    3 C17  C19  C23 
CONECT      C19    2 C18  C20 
CONECT      C20    2 C19  C21 
CONECT      C21    3 C20 CL2   C22 
CONECT     CL2     1 C21 
CONECT      C22    2 C21  C23 
CONECT      C23    2 C18  C22 
END
HET    DIZ             32
HETSYN     DIZ DI-CHLORO-BENZO-DIAZEPINE
HETNAM     DIZ (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-
HETNAM   2 DIZ 1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC
HETNAM   3 DIZ ACID
FORMUL      DIZ    C23 N2 O4 CL2 I1

RESIDUE   DJK     37
CONECT      C51    3 C11 1H51 2H51 
CONECT      C11    4 C51  C10 1H11 2H11 
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  N2   C7  
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     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H11    1 C11 
CONECT     2H11    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             37
HETNAM     DJK N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
FORMUL      DJK    C17 H14 N4 O1 BR1

RESIDUE   DK1     21
CONECT      O1     2 HO1  C2  
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  H9   C8  
CONECT      C8     3 C9  CL2   C7  
CONECT     CL2     1 C8  
CONECT      C7     3 C8   H7   C6  
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 N1 O3 CL2

RESIDUE   DKA     32
CONECT      C1     3 O1   C2   O2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      O2     2 C1   HO2 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO2    1 O2  
END
HET    DKA             32
HETNAM     DKA DECANOIC ACID
FORMUL      DKA    C10 H20 O2

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 1HAA 2HAA 
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 1HAB 2HAB 
CONECT      HAI    1 CAI 
CONECT      HAH    1 CAH 
CONECT      HAJ    1 CAJ 
CONECT      HAQ    1 NAQ 
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT      HAR    1 NAR 
CONECT      HAL    1 CAL 
CONECT      HAK    1 CAK 
CONECT      HAN    1 CAN 
CONECT      HAM    1 CAM 
CONECT     1HAB    1 NAB 
CONECT     2HAB    1 NAB 
END
HET    DKI             41
HETSYN     DKI CDK 1/2 INHIBITOR
HETNAM     DKI 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-
HETNAM   2 DKI DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
FORMUL      DKI    C15 H13 N7 O2 F2 S2

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 1HC2 2HC2 
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 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1  CD2  HG1 
CONECT      CD1    4 CG1  CE1 1HD1 2HD1 
CONECT      CD2    4 CG1  CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ1 1HE1 2HE1 
CONECT      CE2    4 CD2  CZ1 1HE2 2HE2 
CONECT      CZ1    4 CE1  CE2 1HZ1 2HZ1 
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 1HB2 2HB2 
CONECT      CG2    4 CB2  CD3 1HG2 2HG2 
CONECT      CD3    4 CG2  NE3 1HD3 2HD3 
CONECT      NE3    3 CD3  CZ2  HNE 
CONECT      CZ2    3 NE3  NH1  NH2 
CONECT      NH1    3 CZ2 1HH1 2HH1 
CONECT      NH2    2 CZ2 1HH2 
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 1HB3 2HB3 
CONECT      CG3    4 CB3  CD4 1HG3 2HG3 
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 1HB4 2HB4 
CONECT      CG4    4 CB4  CD5  CD6  HG4 
CONECT      CD5    4 CG4  CE6 1HD5 2HD5 
CONECT      CD6    4 CG4  CE7 1HD6 2HD6 
CONECT      CE6    4 CD5  CZ3 1HE6 2HE6 
CONECT      CE7    4 CD6  CZ3 1HE7 2HE7 
CONECT      CZ3    4 CE6  CE7 1HZ3 2HZ3 
CONECT      C10    3 CA4  OT   OXT 
CONECT      OT     1 C10 
CONECT      OXT    2 C10  HXT 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1HC2    1 CC2 
CONECT     2HC2    1 CC2 
CONECT      HN     1 N   
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ1    1 CZ1 
CONECT     2HZ1    1 CZ1 
CONECT      HN1    1 N1  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT      HNE    1 NE3 
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT      HN2    1 N2  
CONECT      HA3    1 CA3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
xxCONECT      HOE    1 OE4 
CONECT      HN3    1 N3  
CONECT      HA4    1 CA4 
xxCONECT      HXT    1 OXT 
CONECT     1HB4    1 CB4 
CONECT     2HB4    1 CB4 
CONECT      HG4    1 CG4 
CONECT     1HD5    1 CD5 
CONECT     2HD5    1 CD5 
CONECT     1HD6    1 CD6 
CONECT     2HD6    1 CD6 
CONECT     1HE6    1 CE6 
CONECT     2HE6    1 CE6 
CONECT     1HE7    1 CE7 
CONECT     2HE7    1 CE7 
CONECT     1HZ3    1 CZ3 
CONECT     2HZ3    1 CZ3 
CONECT      HG1    1 CG1 
END
HET    DKT            112
HETNAM     DKT 4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-
HETNAM   2 DKT 2-OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-
HETNAM   3 DKT CARBOXY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID
FORMUL      DKT    C38 H57 N7 O10

RESIDUE   DL6     32
CONECT      O6     2 C6   HO6 
CONECT      C6     4 O6   C5  1H6  2H6  
CONECT      C5     4 C6   O5   C4   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   C1   O2   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  1H8  2H8  
CONECT      N2     2 C8   N3  
CONECT      N3     2 N2   N4  
CONECT      N4     1 N3  
CONECT      O7     1 C7  
CONECT      O5     2 C5   C1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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    DL6             32
HETSYN     DL6 N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE
HETNAM     DL6 2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-
HETNAM   2 DL6 (HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE
FORMUL      DL6    C8 H14 N4 O6

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  1H3  2H3  3H3  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    DLA             12
HETNAM     DLA D-LACTIC ACID
FORMUL      DLA    C3 H6 O3

RESIDUE   DLE     22
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB   HG   CD1  CD2 
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      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  1H2  2H2  
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  1H6  2H6  3H6  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    DLF             22
HETNAM     DLF 2-DEOXY-ALPHA-L-FUCOPYRANOSIDE
FORMUL      DLF    C6 H12 O4

RESIDUE   DLG     41
CONECT      C1     4 O5   H1   O1   C2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      C5     4 C4   C6   H5   O5  
CONECT      C6     4 C5   O6  1H6  2H6  
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  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    DLG             41
HETSYN     DLG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
HETNAM     DLG HEXYL 3-DEOXY-ALPHA-L-RIBO-HEXOPYRANOSIDE
FORMUL      DLG    C12 H24 O5

RESIDUE   DLP    134
CONECT      C1     4 C2   O3P 1HC1 2HC1 
CONECT      C2     4 C1   C3   O2   HC2 
CONECT      C3     4 C2   O3  1HC3 2HC3 
CONECT      C4     4 C5   O4P 1HC4 2HC4 
CONECT      C5     4 C4   N   1HC5 2HC5 
CONECT      C6     4 N   1HC6 2HC6 3HC6 
CONECT      C7     4 N   1HC7 2HC7 3HC7 
CONECT      C8     4 N   1HC8 2HC8 3HC8 
CONECT      C11    3 C12  O3   O11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C31    3 C32  O2   O31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    3 C39  C41  H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    3 C41  C43  H42 
CONECT      C43    3 C42  C44  H43 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 C47 1H48 2H48 3H48 
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    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   DLQ    136
CONECT      N1     3 C1   HN1  C44 
CONECT      C1     4 N1   C2   H1   C3  
CONECT      C2     3 C1   N2   O1  
CONECT      O1     1 C2  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      N2     3 C2   C4   HN2 
CONECT      C4     4 N2   C9   H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5   H6   C7   C8  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     3 C4   N3   O2  
CONECT      O2     1 C9  
CONECT      N3     3 C9   C12  HN3 
CONECT      C10    3 N4   O3   C13 
CONECT      O3     1 C10 
CONECT      C11    3 C12  O5   O4  
CONECT      O4     2 C11  HO4 
CONECT      O5     1 C11 
CONECT      C12    4 N3   C11  C13  H12 
CONECT      C13    4 C10  C12  H13  C14 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      N4     3 C10  C15  HN4 
CONECT      C15    4 N4   C16  H15  C17 
CONECT      C16    3 C15  N5   O6  
CONECT      O6     1 C16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C18    4 C23 1H18 2H18 3H18 
CONECT      C19    4 C27 1H19 2H19 3H19 
CONECT      C20    4 C29 1H20 2H20 3H20 
CONECT      C21    4 O8  1H21 2H21 3H21 
CONECT      C22    3 N6   O7   C23 
CONECT      C23    4 C18  C22  H23  C24 
CONECT      C24    4 C23  H24  N5   C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C19  C26  H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C20  C28  H29  C30 
CONECT      C30    4 C29  H30  O8   C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    3 C31  C37  C33 
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      O7     1 C22 
CONECT      O8     2 C21  C30 
CONECT      N5     3 C16  C24  HN5 
CONECT      N6     2 C22  C38 
CONECT      C38    3 N6   C39  C40 
CONECT      C39    3 C38  O9   O11 
CONECT      O9     2 C39  HO9 
CONECT      C40    4 C38  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    3 C41  N7   O10 
CONECT      O10    1 C42 
CONECT      O11    1 C39 
CONECT      N7     3 C42  C43  C46 
CONECT      C43    4 N7   C44  H43  C45 
CONECT      C44    3 N1   C43  O12 
CONECT      O12    1 C44 
CONECT      C45    4 C43 1H45 2H45 3H45 
CONECT      C46    4 N7  1H46 2H46 3H46 
xxCONECT      HO9    1 O9  
CONECT      H23    1 C23 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H24    1 C24 
CONECT      HN5    1 N5  
CONECT      H15    1 C15 
CONECT      HN4    1 N4  
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H12    1 C12 
CONECT      HN3    1 N3  
CONECT      H4     1 C4  
CONECT      HN2    1 N2  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT      H43    1 C43 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
xxCONECT      HO4    1 O4  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H30    1 C30 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
END
HET    DLQ            136
HETSYN     DLQ (2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,
HETSYN   2 DLQ 6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,
HETSYN   3 DLQ 15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,
HETSYN   4 DLQ 14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-
HETSYN   5 DLQ DICARBOXYLIC ACID
HETNAM     DLQ DIHYDROMICROCYSTIN-LA
FORMUL      DLQ    C46 H71 N7 O12

RESIDUE   DLS     34
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      O1     1 C1  
CONECT      C1     3 C2   O1   N   
CONECT      N      3 C1   CA   HN  
CONECT      CA     4 N    C    CB   HCA 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     4 CG   CE  1HCD 2HCD 
CONECT      CE     4 CD   NZ  1HCE 2HCE 
CONECT      NZ     3 CE   CH   HNZ 
CONECT      CH3    4 CH  1HH3 2HH3 3HH3 
CONECT      OH     1 CH  
CONECT      CH     3 NZ   CH3  OH  
CONECT      OXT    2 C    HXT 
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     3HH3    1 CH3 
CONECT      HNZ    1 NZ  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HCA    1 CA  
CONECT      HN     1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
xxCONECT      HXT    1 OXT 
END
HET    DLS             34
HETNAM     DLS DI-ACETYL-LYSINE
FORMUL      DLS    C10 H18 N2 O4

RESIDUE   DLY     24
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HZ  2HZ  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
xxCONECT      HXT    1 OXT 
END
HET    DLY             24
HETNAM     DLY D-LYSINE
FORMUL      DLY    C6 H14 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   C5   O4  
CONECT      O4     2 C4   C21 
CONECT      C5     3 C4   C6   C20 
CONECT      C6     3 C5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     3 C6   C8   C18 
CONECT      C8     3 C7   C9   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     3 C8   C10  C16 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  C1* 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C15  O12  C13 
CONECT      O12    2 C12 2HO1 
CONECT      C13    3 C12  C14  O13 
CONECT      O13    1 C13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C9   C15  C17 
CONECT      C17    3 C16  C18  O17 
CONECT      O17    2 C17 7HO1 
CONECT      C18    3 C7   C17  C19 
CONECT      C19    3 C18  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    3 C1   C5   C19 
CONECT      C21    4 O4  1H21 2H21 3H21 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N3*  H3* 
CONECT      N3*    3 C3* 1HN* 2HN* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C5*    4 C4*  C6*  O5*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO8    1 O8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     2HO1    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     7HO1    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     1HN*    1 N3* 
CONECT     2HN*    1 N3* 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    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   C5   O4  
CONECT      O4     2 C4   C21 
CONECT      C5     3 C4   C6   C20 
CONECT      C6     3 C5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     3 C6   C8   C18 
CONECT      C8     3 C7   C9   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     3 C8   C10  C16 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  C1* 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C15  O12  C13 
CONECT      O12    2 C12 2HO1 
CONECT      C13    3 C12  C14  O13 
CONECT      O13    1 C13 
CONECT      C14    4 C13  O14 1H14 2H14 
CONECT      O14    2 C14 4HO1 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C9   C15  C17 
CONECT      C17    3 C16  C18  O17 
CONECT      O17    2 C17 7HO1 
CONECT      C18    3 C7   C17  C19 
CONECT      C19    3 C18  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    3 C1   C5   C19 
CONECT      C21    4 O4  1H21 2H21 3H21 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N3*  H3* 
CONECT      N3*    3 C3* 1HN* 2HN* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C5*    4 C4*  C6*  O5*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO8    1 O8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     2HO1    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     4HO1    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     7HO1    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     1HN*    1 N3* 
CONECT     2HN*    1 N3* 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    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   C5   O4  
CONECT      O4     2 C4   C21 
CONECT      C5     3 C4   C6   C20 
CONECT      C6     3 C5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     3 C6   C8   C18 
CONECT      C8     3 C7   C9   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     3 C8   C10  C16 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  C1* 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C15  O12  C13 
CONECT      O12    2 C12 2HO1 
CONECT      C13    3 C12  C14  O13 
CONECT      O13    1 C13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C9   C15  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C7   C17  C19 
CONECT      C19    3 C18  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    3 C1   C5   C19 
CONECT      C21    4 O4  1H21 2H21 3H21 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N3*  H3* 
CONECT      N3*    3 C3* 1HN* 2HN* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C5*    4 C4*  C6*  O5*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO8    1 O8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     2HO1    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     1HN*    1 N3* 
CONECT     2HN*    1 N3* 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    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   C5   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   C20 
CONECT      C6     3 C5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     3 C6   C8   C18 
CONECT      C8     3 C7   C9   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     3 C8   C10  C16 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  C1* 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C15  O12  C13 
CONECT      O12    2 C12 2HO1 
CONECT      C13    3 C12  C14  O13 
CONECT      O13    1 C13 
CONECT      C14    4 C13  O14 1H14 2H14 
CONECT      O14    2 C14 4HO1 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C9   C15  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C7   C17  C19 
CONECT      C19    3 C18  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    3 C1   C5   C19 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N3*  H3* 
CONECT      N3*    3 C3* 1HN* 2HN* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C5*    4 C4*  C6*  O5*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     2HO1    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     4HO1    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     1HN*    1 N3* 
CONECT     2HN*    1 N3* 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    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   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     3 C6   C8   C18 
CONECT      C8     3 C7   C9   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     3 C8   C10  C16 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  C1* 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C15  O12  C13 
CONECT      O12    2 C12 2HO1 
CONECT      C13    3 C12  C14  O13 
CONECT      O13    1 C13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C9   C15  C17 
CONECT      C17    3 C16  C18  O17 
CONECT      O17    2 C17 7HO1 
CONECT      C18    3 C7   C17  C19 
CONECT      C19    3 C18  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    3 C1   C5   C19 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N3*  H3* 
CONECT      N3*    3 C3* 1HN* 2HN* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C5*    4 C4*  C6*  O5*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     2HO1    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     7HO1    1 O17 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     1HN*    1 N3* 
CONECT     2HN*    1 N3* 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    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  1H8  2H8  
CONECT      C9     4 C8   C10  C13  O9  
CONECT      C10    4 C9   C19 1H10 2H10 
CONECT      C11    3 C18  C19  O11 
CONECT      C12    3 C15  C18  O12 
CONECT      C13    3 C9   C14  O13 
CONECT      C14    4 C13  O14 1H14 2H14 
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  1H21 2H21 3H21 
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* 1H2* 2H2* 
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* 1H6* 2H6* 3H6* 
CONECT      O4*    2 C4* 4HO* 
CONECT      O5*    2 C1*  C5* 
CONECT      N3*    4 C3* 1HN* 2HN* 3HN* 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      HO6    1 O6  
CONECT      HO9    1 O9  
CONECT     HO11    1 O11 
CONECT     HO14    1 O14 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT     4HO*    1 O4* 
CONECT     1HN*    1 N3* 
CONECT     2HN*    1 N3* 
CONECT     3HN*    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  1H8  2H8  
CONECT      C9     4 C8   C10  C13  O9  
CONECT      C10    4 C9   C20 1H10 2H10 
CONECT      C11    3 C18  C20  O11 
CONECT      C12    3 C15  C18  O12 
CONECT      C13    3 C9   C14  O13 
CONECT      C14    4 C13  O14 1H14 2H14 
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  1H21 2H21 3H21 
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* 1H2* 2H2* 
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* 1H6* 2H6* 3H6* 
CONECT      O5*    2 C1*  C5* 
CONECT      N3*    4 C3* 1HN* 2HN* 3HN* 
CONECT      I4*    1 C4* 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      HO6    1 O6  
CONECT      HO9    1 O9  
CONECT     HO11    1 O11 
CONECT     HO14    1 O14 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT     1HN*    1 N3* 
CONECT     2HN*    1 N3* 
CONECT     3HN*    1 N3* 
END
HET    DM7             68
HETSYN     DM7 4'-DEOXY-4'-IODOADRIAMYCIN
HETNAM     DM7 4'-DEOXY-4'-IODODOXORUBICIN
FORMUL      DM7    C27 H29 N1 O10 I1 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  1H8  2H8  
CONECT      C9     4 C8   C10  C13  O9  
CONECT      C10    4 C9   C19 1H10 2H10 
CONECT      C11    3 C18  C19  O11 
CONECT      C12    3 C15  C18  O12 
CONECT      C13    3 C9   C14  O13 
CONECT      C14    4 C13 1H14 2H14 3H14 
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  1H21 2H21 3H21 
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* 1H6* 2H6* 3H6* 
CONECT      O5*    2 C1*  C5* 
CONECT      O4*    2 C4* *HO4 
CONECT      N3*    3 C3* 1HN* 2HN* 
CONECT     BR      1 C2* 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 O11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H6     1 O6  
CONECT      H9     1 O9  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT     *HO4    1 O4* 
CONECT     1HN*    1 N3* 
CONECT     2HN*    1 N3* 
END
HET    DM8             67
HETSYN     DM8 WP401; DAUNOMYCIN DERIVATIVE; DAUNORUBICIN DERIVATIVE
HETNAM     DM8 2'-BROMO-4'-EPIDAUNORUBICIN
FORMUL      DM8    C27 H28 N1 O10 BR1

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  1H8  2H8  
CONECT      C9     4 C8   O9   C10  C13 
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   C19 1H10 2H10 
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 1H14 2H14 3H14 
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  1H21 2H21 3H21 
CONECT      C1*    4 O7   C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H6* 2H6* 3H6* 
CONECT      N3*    3 C3*  C31  C41 
CONECT      C31    4 N3*  O31 1H31 2H31 
CONECT      O31    2 C31 HO31 
CONECT      C41    4 N3*  C42 1H41 2H41 
CONECT      C42    4 C41  O42 1H42 2H42 
CONECT      O42    2 C42  C43 
CONECT      C43    4 O42 1H43 2H43 3H43 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
CONECT      HO9    1 O9  
CONECT     HO11    1 O11 
CONECT     HO12    1 O12 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     HO4*    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     HO31    1 O31 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    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 C2   O1  1H1  2H1  
CONECT      O1     2 C1   PA  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3  1H5  2H5  3H5  
CONECT      PA     4 O1   O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    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' 1HM3 2HM3 3HM3 
CONECT      CM5    4 C5' 1HM5 2HM5 3HM5 
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     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
xxCONECT      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  1HB2 2HB2 3HB2 
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 1HH1 2HH1 
CONECT      CH2    4 N    CM2 1HH2 2HH2 
CONECT      CM1    4 CH1 1HM1 2HM1 3HM1 
CONECT      CM2    4 CH2 1HM2 2HM2 3HM2 
CONECT      OXT    2 C    HXT 
CONECT      HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT      HO     1 OH  
CONECT     1HH1    1 CH1 
CONECT     2HH1    1 CH1 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    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 1HN3 
CONECT      N1     2 C2   C7A 
CONECT      C2     3 N3   N1  1H2  
CONECT      C7A    3 N1   C3A  C7  
CONECT      C3A    3 N3   C7A  C4  
CONECT      C4     3 C3A  C5  1H4  
CONECT      C5     3 C4   C6   C8  
CONECT      C6     3 C5   C7   C9  
CONECT      C7     3 C7A  C6  1H7  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT     1H2     1 C2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H4     1 C4  
CONECT     1H7     1 C7  
CONECT     1HN3    1 N3  
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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      N12    4 C11  C16  C17  C18 
CONECT      C13    4 N1  1H13 2H13 3H13 
CONECT      C14    4 N1  1H14 2H14 3H14 
CONECT      C15    4 N1  1H15 2H15 3H15 
CONECT      C16    4 N12 1H16 2H16 3H16 
CONECT      C17    4 N12 1H17 2H17 3H17 
CONECT      C18    4 N12 1H18 2H18 3H18 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    DME             56
HETNAM     DME DECAMETHONIUM ION
FORMUL      DME    C16 H38 N2 2+

RESIDUE   DMF     12
CONECT      C1     4 N   1H1  2H1  3H1  
CONECT      C2     4 N   1H2  2H2  3H2  
CONECT      C      3 O    N    HC  
CONECT      O      1 C   
CONECT      N      3 C1   C2   C   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     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   1HA  2HA  
CONECT      N      3 CA   C4   C5  
CONECT      C4     4 N   1H4  2H4  3H4  
CONECT      C5     4 N   1H5  2H5  3H5  
CONECT      HXT    1 OXT 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
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   HN2  H   
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  ND2 
CONECT      OD1    1 CG  
CONECT      ND2    3 CG   CE1  CE2 
CONECT      CE1    4 ND2 1HE1 2HE1 3HE1 
CONECT      CE2    4 ND2 1HE2 2HE2 3HE2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     3HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     3HE2    1 CE2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT      HN2    1 N   
CONECT      H      1 N   
xxCONECT      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   N3   CM2 
CONECT      CM2    4 C2  1HM2 2HM2 3HM2 
CONECT      N3     3 C2   C4   CM3 
CONECT      CM3    4 N3  1HM3 2HM3 3HM3 
CONECT      C4     3 N3   C5   H4  
CONECT      C5     3 N1   C4   H5  
CONECT      HN1    1 N1  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    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  1H1  2H1  
CONECT      N5     3 C1   C5   HN5 
CONECT      C5     4 C4   N5   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT     1H1     1 C1  
CONECT     2H1     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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HN5    1 N5  
END
HET    DMJ             24
HETNAM     DMJ 1-DEOXYMANNOJIRIMYCIN
FORMUL      DMJ    C6 H13 N1 O4

RESIDUE   DMK     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   CG1  CG2  CG3 
CONECT      CG1    3 CB   OD1  OD2 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CG3    4 CB  1HG3 2HG3 3HG3 
CONECT      OD1    2 CG1 OHD1 
CONECT      OD2    1 CG1 
CONECT      C      3 CA   O    O1  
CONECT      O      1 C   
CONECT      O1     2 C    HO1 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HCA    1 CA  
CONECT     OHD1    1 OD1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     3HG3    1 CG3 
xxCONECT      HO1    1 O1  
END
HET    DMK             22
HETNAM     DMK 3,3-DIMETHYL ASPARTIC ACID
FORMUL      DMK    C6 H11 N1 O4

RESIDUE   DML      8
CONECT      CM1    31HM1 2HM1 3HM1 
CONECT      CM2    31HM2 2HM2 3HM2 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    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   C5   O4  
CONECT      O4     2 C4   C21 
CONECT      C5     3 C4   C6   C20 
CONECT      C6     3 C5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     3 C6   C8   C18 
CONECT      C8     3 C7   C9   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     3 C8   C10  C16 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  C1* 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C15  O12  C13 
CONECT      O12    2 C12 2HO1 
CONECT      C13    3 C12  C14  O13 
CONECT      O13    1 C13 
CONECT      C14    4 C13  O14 1H14 2H14 
CONECT      O14    2 C14 4HO1 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C9   C15  C17 
CONECT      C17    3 C16  C18  O17 
CONECT      O17    2 C17 7HO1 
CONECT      C18    3 C7   C17  C19 
CONECT      C19    3 C18  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    3 C1   C5   C19 
CONECT      C21    4 O4  1H21 2H21 3H21 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N3*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C5*    4 C4*  C6*  O5*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      N3*    3 C3*  C33  C53 
CONECT      C33    4 N3*  C23 1H33 2H33 
CONECT      C23    4 C33  O16  O23  H23 
CONECT      O16    2 C23  C63 
CONECT      C63    4 O16  C53 1H63 2H63 
CONECT      C53    4 N3*  C63 1H53 2H53 
CONECT      O23    2 C23  C73 
CONECT      C73    4 O23 1H73 2H73 3H73 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO8    1 O8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     2HO1    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     4HO1    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     7HO1    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT      H23    1 C23 
CONECT     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT     3H73    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  1H2  2H2  3H2  
CONECT      C3     4 N1  1H3  2H3  3H3  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     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 1HCO  F1   F2  
CONECT      NO     3 CAO 1HNO 2HNO 
CONECT      CBO    4 CAO  CGO 1HBO 2HBO 
CONECT      CGO    4 CBO  CDO 1HGO 2HGO 
CONECT      CDO    4 CGO  NEO 1HDO 2HDO 
CONECT      NEO    3 CDO 1HEO 2HEO 
CONECT      C      3 CAO  O    OH  
CONECT      O      1 C   
CONECT      OH     2 C    HXT 
CONECT      F1     1 CO  
CONECT      F2     1 CO  
CONECT     1HEO    1 NEO 
CONECT     2HEO    1 NEO 
CONECT     1HDO    1 CDO 
CONECT     2HDO    1 CDO 
CONECT     1HGO    1 CGO 
CONECT     2HGO    1 CGO 
CONECT     1HBO    1 CBO 
CONECT     2HBO    1 CBO 
CONECT     1HCO    1 CO  
CONECT     1HNO    1 NO  
CONECT     2HNO    1 NO  
xxCONECT      HXT    1 OH  
END
HET    DMO             24
HETNAM     DMO ALPHA-DIFLUOROMETHYLORNITHINE
FORMUL      DMO    C6 H12 N2 O2 F2

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  1H20 2H20 
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 1H27 2H27 
CONECT      C30    4 C3   C31 1H30 2H30 
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 1H60 2H60 
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 N7   C71 1H70 2H70 
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 1H77 2H77 
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 7HO2 
CONECT      O77    2 C77 7HO7 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT      H62    1 C62 
CONECT      H63    1 C63 
CONECT      H64    1 C64 
CONECT      H65    1 C65 
CONECT      H66    1 C66 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
CONECT      H72    1 C72 
CONECT      H73    1 C73 
CONECT      H75    1 C75 
CONECT      H76    1 C76 
CONECT     1H77    1 C77 
CONECT     2H77    1 C77 
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT     7HO2    1 O27 
CONECT     7HO7    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-
HETNAM   2 DMP BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-
HETNAM   3 DMP 4,7-BIS(PHENYLMETHYL)]-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 1H2  2H2  
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 1H7  2H7  
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 1HN2 2HN2 
CONECT      C29    3 C20  C28  H29 
CONECT      C31    4 C3   C32 1H31 2H31 
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 1H61 2H61 
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 1HN7 2HN7 
CONECT      C77    3 C72  C78  H77 
CONECT      C78    3 C77  C79  H78 
CONECT      C79    3 C70  C78  H79 
CONECT     1H2     1 C2  
CONECT     2H2     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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1HN2    1 N29 
CONECT     2HN2    1 N29 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H61    1 C61 
CONECT     2H61    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     1HN7    1 N79 
CONECT     2HN7    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-
HETNAM   2 DMQ BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-
HETNAM   3 DMQ BIS(PHENYLMETHYL)-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  1HO1 
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2  1HO2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   O4A  O4B 
CONECT      O4A    2 C4  1HO4 
CONECT      O4B    1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1HO2    1 O2  
CONECT     1HO4    1 O4A 
CONECT     1HO1    1 O1B 
END
HET    DMR             15
HETNAM     DMR 2-HYDROXY-SUCCINIC ACID
FORMUL      DMR    C4 H6 O5

RESIDUE   DMS     10
CONECT      S      3 C1   C2   O   
CONECT      O      1 S   
CONECT      C1     4 S   1H1  2H1  3H1  
CONECT      C2     4 S   1H2  2H2  3H2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    DMS             10
HETNAM     DMS DIMETHYL SULFOXIDE
FORMUL      DMS    C2 H6 O1 S1

RESIDUE   DMT     36
CONECT      N      3 CA   CN   HN  
CONECT      CN     4 N   1HCN 2HCN 3HCN 
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  1HD1 2HD1 
CONECT      CD2    4 CG2 1HD2 2HD2 3HD2 
CONECT      CD3    4 CG2 1HD3 2HD3 3HD3 
CONECT      CE     3 CD1  CZ   HE  
CONECT      CZ     3 CE   CH   HZ  
CONECT      CH     4 CZ  1HH  2HH  3HH  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      OG1    2 CB   HG1 
CONECT      HN     1 N   
CONECT     1HCN    1 CN  
CONECT     2HCN    1 CN  
CONECT     3HCN    1 CN  
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     3HD3    1 CD3 
CONECT      HE     1 CE  
CONECT      HZ     1 CZ  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
CONECT      HG1    1 OG1 
xxCONECT      HXT    1 OXT 
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 C6   C2   O49  H1  
CONECT      C2     4 C1   C3   O55  H2  
CONECT      C3     4 C2   C4   O7   H3  
CONECT      C4     4 C3   C57  O5   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 1H18 2H18 
CONECT      C19    4 C18  C22 1H19 2H19 
CONECT      C22    4 C19  C25 1H22 2H22 
CONECT      C25    4 C22  C28 1H25 2H25 
CONECT      C28    4 C25  C31 1H28 2H28 
CONECT      C31    4 C28  C34 1H31 2H31 
CONECT      C34    4 C31  C37 1H34 2H34 
CONECT      C37    4 C34  C40 1H37 2H37 
CONECT      C40    4 C37  C43 1H40 2H40 
CONECT      C43    4 C40 1H43 2H43 3H43 
CONECT      O49    2 C1   H49 
CONECT      O55    2 C2   H55 
CONECT      C57    4 C4   O61 1H57 2H57 
CONECT      O61    2 C57  H61 
CONECT      C5     4 O3   C7   C10  H5  
CONECT      C7     4 C5   O4   C8   H7  
CONECT      C8     4 C7   O2   C9   H8  
CONECT      C9     4 C8   O1   C11  H9  
CONECT      O1     2 C9   C10 
CONECT      C10    4 O7   C5   O1   H10 
CONECT      O2     2 C8   HO2 
CONECT      O3     2 C5   HO3 
CONECT      O4     2 C7   HO4 
CONECT      C11    4 C9   O6  1H11 2H11 
CONECT      O6     2 C11  HO6 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      H49    1 O49 
CONECT      H55    1 O55 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT      H61    1 O61 
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      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HO6    1 O6  
END
HET    DMU             75
HETSYN     DMU DECYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-
HETSYN   2 DMU GLUCOPYRANOSIDE; 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  3H32 2H32 1H32 
CONECT      C4     4 C3   C5  2H4  1H4  
CONECT      C5     4 C4  3H5  2H5  1H5  
CONECT      O11    2 C1   H1O 
CONECT      O12    1 C1  
CONECT      O21    2 C2   H21 
CONECT      O31    2 C3   H31 
CONECT     3H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H32    1 C32 
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     3H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT      H31    1 O31 
xxCONECT      H1O    1 O11 
CONECT      H2     1 C2  
CONECT      H21    1 O21 
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  1H5M 2H5M 3H5M 
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  1H6M 2H6M 3H6M 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H3A    1 C3A 
CONECT      H3D    1 C3D 
CONECT     1H6M    1 C6M 
CONECT     2H6M    1 C6M 
CONECT     3H6M    1 C6M 
CONECT      H3B    1 C3B 
CONECT      H3C    1 C3C 
END
HET    DMW             24
HETNAM     DMW 2,3-DIMETHYL-1,4-NAPHTHOQUINONE
FORMUL      DMW    C12 H10 O2

RESIDUE   DMX     36
CONECT      C1     3 H1   C6   C2  
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  1H7  2H7   N8  
CONECT      N8     4 C7   C12  C13  C9  
CONECT      C9     4 N8  1H9  2H9   C17 
CONECT      C10    4 C17 1H10 2H10  S11 
CONECT      S11    4 C10  O14  O15  O16 
CONECT      C12    4 N8  1H12 2H12 3H12 
CONECT      C13    4 N8  1H13 2H13 3H13 
CONECT      O14    1 S11 
CONECT      O15    1 S11 
CONECT      O16    1 S11 
CONECT      C17    4 C9   C10 1H17 2H17 
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
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  1H6  2H6  3H6  
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  1H12 2H12 3H12 
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  1H18 2H18 3H18 
CONECT      C19    3 C16  O4   N7  
CONECT      O4     1 C19 
CONECT      N7     3 C19  C20  HN7 
CONECT      C20    4 N7   C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  N8   N9  
CONECT      N8     2 C22  HN8 
CONECT      N9     3 C22 1HN9 2HN9 
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN5    1 N5  
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HN7    1 N7  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      HN8    1 N8  
CONECT     1HN9    1 N9  
CONECT     2HN9    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 1H41 2H41 3H41 
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  1H31 2H31 3H31 
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     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H21    1 C21 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
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 
END
HET    DMZ             40
HETSYN     DMZ DIMETHYLSULFAPHENAZOLE
HETNAM     DMZ 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)
HETNAM   2 DMZ BENZENESULFONAMIDE
FORMUL      DMZ    C17 H17 N3 O2 S1

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  1H5C 2H5C 
CONECT      C6     4 C8  1H6C 2H6C 3H6C 
CONECT      C7     4 C8  1H7C 2H7C 3H7C 
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 1H22 2H22 
CONECT      C23    4 C2   C25 1H23 2H23 
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     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H3     1 N3  
CONECT      H4     1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H8     1 C8  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H21    1 O21 
xxCONECT      H19    1 O19 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
xxCONECT      H37    1 O37 
CONECT     H13D    1 C13 
END
HET    DN1             70
HETSYN     DN1 PEPTIDOMIMETIC INHIBITOR
HETNAM     DN1 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)
HETNAM   2 DN1 METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-
HETNAM   3 DN1 METHYLBUTYL}AMINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}
HETNAM   4 DN1 METHYL)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      DN1    C26 H31 N3 O7 F2 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  1H5C 2H5C 
CONECT      C6     4 C8  1H6C 2H6C 3H6C 
CONECT      C7     4 C8  1H7C 2H7C 3H7C 
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 1H13 2H13 
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 1H22 2H22 
CONECT      C23    4 C2   C25 1H23 2H23 
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     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H3     1 N3  
CONECT      H4     1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H8     1 C8  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H21    1 O21 
xxCONECT      H19    1 O19 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
xxCONECT      H36    1 O36 
END
HET    DN2             70
HETSYN     DN2 PEPTIDOMIMETIC INHIBITOR
HETNAM     DN2 3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)
HETNAM   2 DN2 METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-
HETNAM   3 DN2 METHYLBUTYL}AMINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}
HETNAM   4 DN2 METHYL)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      DN2    C26 H31 N3 O7 F2 S1

RESIDUE   DNC     18
CONECT      C1     3 C2   C6   O1  
CONECT      O1     2 C1   HO1 
CONECT      C2     3 C1   C3   O2  
CONECT      O2     2 C2   HO2 
CONECT      C3     3 C2   C4   N1  
CONECT      N1     3 C3   O3   O4  
CONECT      O3     1 N1  
CONECT      O4     1 N1  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   N2  
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     4O1PN O2PN  O3P O5'N 
CONECT     O1PN    1 PN  
CONECT     O2PN    2 PN  OHPN 
CONECT      O3P    2 PN   PA  
CONECT     O5'N    2 PN  C5'N 
CONECT     C5'N    4O5'N C4'N 1H5N 2H5N 
CONECT     C4'N    4C5'N O4'N C3'N 1H4N 
CONECT     O4'N    2C4'N C1'N 
CONECT     C3'N    4C4'N O3'N C2'N CH3N 
CONECT     O3'N    2C3'N OH3N 
CONECT     C2'N    4C3'N O2'N C1'N CH2' 
CONECT     O2'N    2C2'N OH2' 
CONECT     C1'N    4O4'N C2'N  N1N CH1N 
CONECT      N1N    3C1'N  C6N  C2N 
CONECT      C6N    3 N1N  C5N CH6N 
CONECT      C5N    3 C6N  C4N CH5N 
CONECT      C4N    3 C5N  C3N CH4N 
CONECT      C3N    3 C4N  C2N  C7N 
CONECT      C2N    3 N1N  C3N CH2N 
CONECT      C7N    3 C3N  O7N  O8N 
CONECT      O7N    2 C7N OH7N 
CONECT      O8N    1 C7N 
CONECT      PA     4 O3P O1PA O2PA O5'A 
CONECT     O1PA    1 PA  
CONECT     O2PA    2 PA  OHPA 
CONECT     O5'A    2 PA  C5'A 
CONECT     C5'A    4O5'A C4'A 1H5A 2H5A 
CONECT     C4'A    4C5'A O4'A C3'A 4H'A 
CONECT     O4'A    2C4'A C1'A 
CONECT     C3'A    4C4'A O3'A C2'A CH3A 
CONECT     O3'A    2C3'A 3H'A 
CONECT     C2'A    4C3'A O2'A C1'A 2H'A 
CONECT     O2'A    2C2'A OH'A 
CONECT     C1'A    4O4'A C2'A  N9A 1H'A 
CONECT      N9A    3C1'A  C4A  C8A 
CONECT      C4A    3 N9A  N3A  C5A 
CONECT      N3A    2 C4A  C2A 
CONECT      C2A    3 N3A  N1A CH2A 
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 CH8A 
CONECT      N6A    3 C6A 1HN6 2HN6 
CONECT     1HN6    1 N6A 
CONECT     2HN6    1 N6A 
CONECT     CH8A    1 C8A 
CONECT     CH2A    1 C2A 
CONECT     1H'A    1C1'A 
CONECT     2H'A    1C2'A 
CONECT     OH'A    1O2'A 
CONECT     CH3A    1C3'A 
CONECT     3H'A    1O3'A 
CONECT     4H'A    1C4'A 
CONECT     1H5A    1C5'A 
CONECT     2H5A    1C5'A 
CONECT     OHPA    1O2PA 
CONECT     OHPN    1O2PN 
CONECT     1H5N    1C5'N 
CONECT     2H5N    1C5'N 
CONECT     1H4N    1C4'N 
CONECT     CH3N    1C3'N 
CONECT     OH3N    1O3'N 
CONECT     CH2'    1C2'N 
CONECT     OH2'    1O2'N 
CONECT     CH1N    1C1'N 
CONECT     CH6N    1 C6N 
CONECT     CH5N    1 C5N 
CONECT     CH4N    1 C4N 
CONECT     OH7N    1 O7N 
CONECT     CH2N    1 C2N 
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  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   O1   O   
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD   CE  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT      O1     2 C    HO1 
xxCONECT      HO1    1 O1  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
END
HET    DNE             22
HETNAM     DNE D-NORLEUCINE
FORMUL      DNE    C6 H13 N1 O2

RESIDUE   DNF     17
CONECT      C1     3 C6   O1   C2  
CONECT      O1     2 C1   HO1 
CONECT      C2     3 C1   C3   N2  
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   N4  
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      C1     3 N    H1   O1  
CONECT      O1     1 C1  
CONECT      N      3 C1  1HN   CA  
CONECT      CA     4 N    HA   C    CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD   CE  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT      H1     1 C1  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      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  1H7  2H7  
CONECT      C8     4 C7   C6  1H8  2H8  
CONECT      C3     4 C4   C5   N1   H3  
CONECT      C4     4 C3   C6   N2   H4  
CONECT      C5     4 C7   C3  1H5  2H5  
CONECT      C6     4 C8   C4  1H6  2H6  
CONECT      N1     3 C3  1H1  2H1  
CONECT      N2     3 C4  1H2  2H2  
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    DNH             22
HETNAM     DNH 1R,2R-DIAMINOCYCLOHEXANE
FORMUL      DNH    C6 H14 N2

RESIDUE   DNJ     24
CONECT      C1     4 C2   N5  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   N5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      N5     3 C1   C5   HN5 
CONECT     1H1     1 C1  
CONECT     2H1     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     1H6     1 C6  
CONECT     2H6     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   DNL     21
CONECT      CA     4 C    CB   HA   HA2 
CONECT      C      3 CA   O    H   
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HZ  2HZ  
CONECT      H      1 C   
CONECT      HA2    1 CA  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     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      C1     4 N    HC1  HC2  HC3 
CONECT      N      3 C1   CA   HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   O1   O   
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD   CE  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT      O1     2 C    HO1 
xxCONECT      HO1    1 O1  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT      HC1    1 C1  
CONECT      HC2    1 C1  
CONECT      HC3    1 C1  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
END
HET    DNM             25
HETNAM     DNM N-METHYL-D-NORLEUCINE
FORMUL      DNM    C7 H15 N1 O2

RESIDUE   DNN     33
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8   N7   H7  
CONECT      C8     4 C7   C9   N8   H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      N7     3 C7  1HN7 2HN7 
CONECT      N8     3 C8  1HN8 2HN8 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
END
HET    DNN             33
HETNAM     DNN 7,8-DIAMINO-NONANOIC ACID
FORMUL      DNN    C9 H20 N2 O2

RESIDUE   DNP     16
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   NG  1HB  2HB  
CONECT      NG     4 CB  1HG  2HG  3HG  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 NG  
CONECT     2HG     1 NG  
CONECT     3HG     1 NG  
xxCONECT      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  1H5  
CONECT      C6     3 C4   C8  1H6  
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     1H5     1 C5  
CONECT     1H6     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 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   HN3  C4  
CONECT      C4     3 N3   N4   C5  
CONECT      N4     3 C4   H41  H42 
CONECT      C5     3 C6   C4   H5  
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
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  1H1  2H1  3H1  
CONECT      N1     3 C1   C3   C2  
CONECT      C2     4 N1  1H2  2H2  3H2  
CONECT      C3     3 N1   C12  C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   C8   C12 
CONECT      C8     3 C7   S    C9  
CONECT      S      4 C8   NZ   OA   OB  
CONECT      OA     1 S   
CONECT      OB     1 S   
CONECT      NZ     3 S    CE   HNZ 
CONECT      CE     4 NZ   CD  1HE  2HE  
CONECT      CD     4 CE   CG  1HD  2HD  
CONECT      CG     4 CD   CB  1HG  2HG  
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      CA     4 CB   C    HA   N   
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT      N      3 CA  1HN  2HN  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C3   C7   C11 
xxCONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HNZ    1 NZ  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
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 1H13 2H13 3H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C11  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C10  C6   H7  
CONECT      C10    4 C7  1H10 2H10 3H10 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    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   DO2     21
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      OE1    1 CE  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     3 OE1  CD  1HE  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
xxCONECT      HXT    1 OXT 
END
HET    DO2             21
HETNAM     DO2 2-AMINO-6-OXO-HEXANOIC ACID
FORMUL      DO2    C6 H11 N1 O3

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  1HO  
CONECT      O3     2 C11 3HO  
CONECT      O5     2 C13 5HO  
CONECT      O7     2 C15 7HO  
CONECT      C1     4 N1   C2  1HC1 2HC1 
CONECT      C2     4 N2   C1  1HC2 2HC2 
CONECT      C3     4 N2   C4  1HC3 2HC3 
CONECT      C4     4 N3   C3  1HC4 2HC4 
CONECT      C5     4 N3   C6  1HC5 2HC5 
CONECT      C6     4 N4   C5  1HC6 2HC6 
CONECT      C7     4 N4   C8  1HC7 2HC7 
CONECT      C8     4 N1   C7  1HC8 2HC8 
CONECT      C9     3 O1   C10  O2  
CONECT      C10    4 N1   C9  1H10 2H10 
CONECT      C11    3 O3   C12  O4  
CONECT      C12    4 N2   C11 1H12 2H12 
CONECT      C13    3 O5   C14  O6  
CONECT      C14    4 N3   C13 1H14 2H14 
CONECT      C15    4 O7   C16  C17  HA  
CONECT      C16    4 N4   C15 1H16 2H16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      O2     1 C9  
CONECT      O4     1 C11 
CONECT      O6     1 C13 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1HO     1 O1  
CONECT     3HO     1 O3  
CONECT     5HO     1 O5  
CONECT     7HO     1 O7  
CONECT      HA     1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    DO3             60
HETNAM     DO3 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-
HETNAM   2 DO3 TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID
FORMUL      DO3    C17 H32 N4 O7

RESIDUE   DO8     35
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    2 C1   H1A 
CONECT      O1B    1 C1  
CONECT      C2     4 C1   O2   O6   C3  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C5   O6   H6   C7  
CONECT      O6     2 C2   C6  
CONECT      C7     4 C6   H7   O7   C8  
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7  1H8  2H8   O   
CONECT      P1     4 O    O2P  O3P  O1P 
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O      2 C8   P1  
CONECT      O1P    1 P1  
CONECT      O2     2 C2   HO2 
CONECT      H1A    1 O1A 
CONECT      HO2    1 O2  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    DO8             35
HETNAM     DO8 3-DEOXY-D-MANNO-2-OCTULOSONATE-8-PHOSPHATE
FORMUL      DO8    C8 H15 O11 P1

RESIDUE   DOA     40
CONECT      N      3 H    CA   HN2 
CONECT      CA     4 N    C2  1HA  2HA  
CONECT      C2     4 CA   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   CA2 1H10 2H10 
CONECT      CA2    4 C10  C   1HA2 2HA2 
CONECT      C      3 CA2  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HN2    1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
xxCONECT      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 C1   O1'  O2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1' 'HO2 
CONECT      C1     3 C1'  C6   C2  
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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4* 1H3* 2H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    DOC             33
HETNAM     DOC 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DOC    C9 H14 N3 O6 P1

RESIDUE   DOD      3
CONECT      O      21D   2D   
CONECT     1D      1 O   
CONECT     2D      1 O   
END
HET    DOD              3
HETNAM     DOD DEUTERATED WATER
FORMUL      DOD    D2 O1

RESIDUE   DOE     80
CONECT      C1     4 C2   C17  N1   HC1 
CONECT      C2     4 C1   N2  1HC2 2HC2 
CONECT      C3     4 C4   N2  1HC3 2HC3 
CONECT      C4     4 C3   N3  1HC4 2HC4 
CONECT      C5     4 C6   N3  1HC5 2HC5 
CONECT      C6     4 C5   N4  1HC6 2HC6 
CONECT      C7     4 C8   N4  1HC7 2HC7 
CONECT      C8     4 C7   N1  1HC8 2HC8 
CONECT      C9     4 C10  N1  1HC9 2HC9 
CONECT      C10    3 C9   O1   O2  
CONECT      C11    4 C12  N2  1H11 2H11 
CONECT      C12    3 C11  O3   O4  
CONECT      C13    4 C14  N3  1H13 2H13 
CONECT      C14    3 C13  O5   O6  
CONECT      C15    4 C16  N4  1H15 2H15 
CONECT      C16    3 C15  O7   O8  
CONECT      C17    4 C1   C18 1H17 2H17 
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  1H25 2H25 
CONECT      C26    4 C27  S1  1H26 2H26 
CONECT      C27    4 C26  O10 1H27 2H27 
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     1 C10 
CONECT      O3     1 C12 
CONECT      O4     1 C12 
CONECT      O5     1 C14 
CONECT      O6     1 C14 
CONECT      O7     1 C16 
CONECT      O8     1 C16 
CONECT      O9     1 C24 
CONECT      O10    2 C27  H10 
CONECT      S1     2 C25  C26 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H10    1 O10 
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HC1    1 C1  
END
HET    DOE             80
HETNAM     DOE (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,
HETNAM   2 DOE 4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
FORMUL      DOE    C27 H37 N5 O10 S1

RESIDUE   DOF     67
CONECT      C1     4 C2   C17  N1   HC1 
CONECT      C2     4 C1   N2  1HC2 2HC2 
CONECT      C3     4 C4   N2  1HC3 2HC3 
CONECT      C4     4 C3   N3  1HC4 2HC4 
CONECT      C5     4 C6   N3  1HC5 2HC5 
CONECT      C6     4 C5   N4  1HC6 2HC6 
CONECT      C7     4 C8   N4  1HC7 2HC7 
CONECT      C8     4 C7   N1  1HC8 2HC8 
CONECT      C9     4 C10  N1  1HC9 2HC9 
CONECT      C10    3 C9   O1   O2  
CONECT      C11    4 C12  N2  1H11 2H11 
CONECT      C12    3 C11  O3   O4  
CONECT      C13    4 C14  N3  1H13 2H13 
CONECT      C14    3 C13  O5   O6  
CONECT      C15    4 C16  N4  1H15 2H15 
CONECT      C16    3 C15  O7   O8  
CONECT      C17    4 C1   C18 1H17 2H17 
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     1 C10 
CONECT      O3     1 C12 
CONECT      O4     1 C12 
CONECT      O5     1 C14 
CONECT      O6     1 C14 
CONECT      O7     1 C16 
CONECT      O8     1 C16 
CONECT      O9     1 N5  
CONECT      O10    1 N5  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HC1    1 C1  
END
HET    DOF             67
HETNAM     DOF (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-
HETNAM   2 DOF N,N',N'',N'''-TETRAACETATE
FORMUL      DOF    C23 H29 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 1H21 2H21 
CONECT      C20    3 C22  C21  C17 
CONECT      C17    4 C20  C16  C13  H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C13    4 C17  C18  C12  C14 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C12    4 C13  O12  C11  H12 
CONECT      O12    2 C12 OH12 
CONECT      C14    4 C13  C15  O14  C8  
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      O14    2 C14 OH14 
CONECT      C8     4 C14  C7   C9   HC8 
CONECT      C7     4 C8   C6  1HC7 2HC7 
CONECT      C9     4 C8   C11  C10  HC9 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C10    4 C9   C19  C5   C1  
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C5     4 C10  C6   C4   HC5 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      C4     4 C5   C3  1HC4 2HC4 
CONECT      C3     4 C4   O32  C2   HC3 
CONECT      O32    2 C3  OH32 
CONECT      C2     4 C3   C1  1HC2 2HC2 
CONECT      C1     4 C10  C2  1HC1 2HC1 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     OH12    1 O12 
CONECT     OH14    1 O14 
CONECT     OH32    1 O32 
END
HET    DOG             62
HETSYN     DOG 4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-
HETSYN   2 DOG CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
HETNAM     DOG DIGOXIGENIN
FORMUL      DOG    C23 H34 O5

RESIDUE   DOH     17
CONECT      N      3 CA  1HN  2HN  
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     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HG1    1 OG1 
xxCONECT      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 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O3A    2 PA   H3A 
CONECT      O5*    2 PA   C5* 
CONECT      P6     4 O6   O16  O26  O36 
CONECT      O16    1 P6  
CONECT      O26    2 P6   H26 
CONECT      O36    2 P6   H36 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
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   C5   O6  
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* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT     *HO3    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2A    1 O2A 
xxCONECT      H3A    1 O3A 
CONECT      H8     1 C8  
xxCONECT      H26    1 O26 
xxCONECT      H36    1 O36 
CONECT      H2     1 C2  
END
HET    DOI             40
HETSYN     DOI 2'-DEOXY-IMP
HETNAM     DOI 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 DOI PENTOFURANOSYL)-6-(PHOSPHONOOXY)-9H-PURINE
FORMUL      DOI    C10 H14 N4 O10 P2

RESIDUE   DOL     98
CONECT      O7     1 C6  
CONECT      C6     3 O7   N5   C8  
CONECT      N5     3 C6   C4   C1  
CONECT      C4     4 N5   C3  1HC4 2HC4 
CONECT      C3     4 C4   C2  1HC3 2HC3 
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 1H42 2H42 
CONECT      C43    4 C42  N44 1H43 2H43 
CONECT      N44    3 C43  C47  C45 
CONECT      C47    4 N44  C48 1H47 2H47 
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      C45    4 N44  C46 1H45 2H45 
CONECT      C46    4 C45 1H46 2H46 3H46 
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 1H13 2H13 
CONECT      C14    3 C13  O15  C16 
CONECT      O15    1 C14 
CONECT      C16    4 C14  C17 1H16 2H16 
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 1H21 2H21 3H21 
CONECT      C22    3 C20  C23 HC22 
CONECT      C23    3 C22  C24 HC23 
CONECT      C24    4 C23  N25 1H24 2H24 
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 1H31 2H31 3H31 
CONECT      C32    4 C30  C33  O36 HC32 
CONECT      C33    4 C32  C35  C34 HC33 
CONECT      C35    4 C33 1H35 2H35 3H35 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      O36    2 C32  C37 
CONECT      C37    3 C1   O36  O38 
CONECT      O38    1 C37 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     HC12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     HC17    1 C17 
CONECT     HC19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     HC22    1 C22 
CONECT     HC23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     HC28    1 C28 
CONECT     HC29    1 C29 
CONECT     HC30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     HC32    1 C32 
CONECT     HC33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     HO18    1 O18 
CONECT     HN25    1 N25 
END
HET    DOL             98
HETSYN     DOL DALFOPRISTIN
HETNAM     DOL 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-
HETNAM   2 DOL ISOPROPYL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-
HETNAM   3 DOL TRICYCLO[23.2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-
HETNAM   4 DOL PENTAENE-2,8,14,23-TETRAONE
FORMUL      DOL    C34 H50 N4 O9 S1

RESIDUE   DOM     44
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   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  1H6  2H6  
CONECT      O1     2 C1   C4' 
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      C1'    4 C2'  O1'  O5'  H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 O1   C3'  C5'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O1'    2 C1' 'HO1 
CONECT      O3'    2 C3' 'HO3 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO1    1 O1' 
CONECT     'HO3    1 O3' 
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   HOXT 
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   C1E 1HB  2HB  
CONECT      C1E    4 CB   C1D 1H1E 2H1E 
CONECT      C1D    3 C1E  O1J  C1C 
CONECT      O1J    1 C1D 
CONECT      C1C    4 C1D  N1B 1H1C 2H1C 
CONECT      N1B    2 C1C  N1A 
CONECT      N1A    2 N1B 1H1A 
CONECT     HOXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H1E    1 C1E 
CONECT     2H1E    1 C1E 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H1A    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   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  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C1'    4 O1'  C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  C8' 1H7' 2H7' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
xxCONECT      HO2    1 O2  
END
HET    DOP             56
HETNAM     DOP DIOCTYLPHOSPHATE
FORMUL      DOP    C16 H35 O4 P1

RESIDUE   DOQ     43
CONECT      OAD    1 CAQ 
CONECT      CAQ    3 OAD  CAS  OAG 
CONECT      OAG    2 CAQ  HAG 
CONECT      CAS    4 CAQ  CAK  HAS  CAB 
CONECT      CAB    4 CAS 1HAB 2HAB 3HAB 
CONECT      CAK    3 CAS  CAI  HAK 
CONECT      CAI    3 CAK  CAJ  HAI 
CONECT      CAJ    3 CAI  CAP  HAJ 
CONECT      CAP    3 CAJ  CAT  CAA 
CONECT      CAA    4 CAP 1HAA 2HAA 3HAA 
CONECT      CAT    4 CAP  CAL  CB   HAT 
CONECT      CAL    4 CAT  N   1HAL 2HAL 
CONECT      N      3 CAL  CA   HN  
CONECT      CA     4 N    CB   HA   C   
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  1HG  2HG  
CONECT      CD     3 CG   OE2  OE1 
CONECT      OE2    2 CD   HE2 
CONECT      OE1    1 CD  
xxCONECT      HE2    1 OE2 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HAT    1 CAT 
CONECT      HAJ    1 CAJ 
CONECT      HAI    1 CAI 
CONECT      HAK    1 CAK 
CONECT      HAS    1 CAS 
CONECT      HAG    1 OAG 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
xxCONECT      HO     1 O   
END
HET    DOQ             43
HETSYN     DOQ (2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-
HETSYN   2 DOQ METHYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID;
HETSYN   3 DOQ DOMOIC ACID
HETNAM     DOQ (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-
HETNAM   2 DOQ 1,3-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   HN3  C4  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5   C7   H6  
CONECT      C7     3 C6   O72  O71 
CONECT      O72    2 C7   H72 
CONECT      O71    1 C7  
xxCONECT      H72    1 O72 
CONECT      H6     1 C6  
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
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     50
CONECT     OS      5 N2   N13  N26  N37  ND1 
CONECT      N2     3OS    C3   C7  
CONECT      C3     3 N2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 N2   C6   C8  
CONECT      C8     3 C7   C9   N13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  N13 1H12 
CONECT      N13    3OS    C8   C12 
CONECT      N26    3OS    C27  C31 
CONECT      C27    3 N26  C28 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 N26  C30  C32 
CONECT      C32    3 C31  C33  N37 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C34  C36 1H35 
CONECT      C36    3 C35  N37 1H36 
CONECT      N37    3OS    C32  C36 
CONECT      CG     3 CD2  ND1 1HG  
CONECT      CD2    3 CG   NE2 1HD2 
CONECT      ND1    3OS    CG   CE1 
CONECT      CE1    3 ND1  NE2 1HE1 
CONECT      NE2    3 CD2  CE1 1HE2 
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H6     1 C6  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H30    1 C30 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
CONECT     1H36    1 C36 
CONECT     1HE1    1 CE1 
CONECT     1HE2    1 NE2 
CONECT     1HD2    1 CD2 
CONECT     1HG     1 CG  
END
HET    DOS             50
HETNAM     DOS DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)
FORMUL      DOS    C23 H20 N6 OS1 2+

RESIDUE   DOT     60
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    2 PG  1HOG 
CONECT      O2G    1 PG  
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  C'  
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1HN6 2HN6 
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' 1H2' 2H2' 
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     1HOG    1 O1G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H2'    1 N2' 
CONECT     2H2'    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   DOX     14
CONECT      C1     4 C2   O2  1H1  2H1  
CONECT      C2     4 C1   O1  1H2  2H2  
CONECT      O1     2 C2   C3  
CONECT      C3     4 O1   C4  1H3  2H3  
CONECT      C4     4 C3   O2  1H4  2H4  
CONECT      O2     2 C1   C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    DOX             14
HETNAM     DOX DIOXANE
FORMUL      DOX    C4 H8 O2

RESIDUE   DP1     44
CONECT      NH2    2 HH2  CZ  
CONECT      CZ     3 NH2  NH1  NE  
CONECT      NH1    3 CZ   HH1  NO  
CONECT      NO     3 NH1  O2   O3  
CONECT      O2     1 NO  
CONECT      O3     1 NO  
CONECT      NE     3 CZ   HNE  CD  
CONECT      CD     4 NE  1HD  2HD   CG  
CONECT      CG     4 CD  1HG  2HG   CB  
CONECT      CB     4 CG  1HB  2HB   CA  
CONECT      CA     4 CB   HA   N    C   
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    N'  
CONECT      O      1 C   
CONECT      N'     3 C    HN'  CA' 
CONECT      CA'    4 N'   HA'  C'   CB' 
CONECT      C'     3 CA'  O'   N1' 
CONECT      O'     1 C'  
CONECT      N1'    3 C'  1H1' 2H1' 
CONECT      CB'    4 CA' 1HB' 2HB'  C1  
CONECT      C1     4 CB' 1H1  2H1   N1  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      HH2    1 NH2 
CONECT      HH1    1 NH1 
CONECT      HNE    1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HN'    1 N'  
CONECT      HA'    1 CA' 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    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   HN   C'  
CONECT      CA     4 N    CB   HA   C   
CONECT      C      3 CA   O    N2  
CONECT      N2     3 C   1HN2 2HN2 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
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' 1HN' 2HN' 
CONECT      CA'    4 N'   C'   HA'  CB' 
CONECT      C'     3 N    CA'  O'  
CONECT      O'     1 C'  
CONECT      CB'    4 CA' 1HB' 2HB'  CG' 
CONECT      CG'    4 CB' 1HG' 2HG'  CD' 
CONECT      CD'    4 CG' 1HD' 2HD'  CE' 
CONECT      CE'    4 CD' 1HE' 2HE'  NZ' 
CONECT      NZ'    3 CE' 1HZ' 2HZ' 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HH1    1 NH1 
CONECT      HH2    1 NH2 
CONECT      HNE    1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT      HA'    1 CA' 
CONECT     1HN'    1 N'  
CONECT     2HN'    1 N'  
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT     1HG'    1 CG' 
CONECT     2HG'    1 CG' 
CONECT     1HD'    1 CD' 
CONECT     2HD'    1 CD' 
CONECT     1HE'    1 CE' 
CONECT     2HE'    1 CE' 
CONECT     1HZ'    1 NZ' 
CONECT     2HZ'    1 NZ' 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    DP2             52
HETSYN     DP2 D-LYSINE-D-NITROARGININE AMIDE
HETNAM     DP2 L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)
HETNAM   2 DP2 METHYL]-L-ORNITHINAMIDE
FORMUL      DP2    C12 H28 N8 O4

RESIDUE   DP3     38
CONECT      N2'    3 C2' 1H2' 2H2' 
CONECT      C2'    4 N2'  C1' 1H1  2H1  
CONECT      C1'    4 C2'  N1' 1H1' 2H1' 
CONECT      N1'    3 C1'  C    H1' 
CONECT      C      4 N1'  CA  1H   2H   
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
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     1H2'    1 N2' 
CONECT     2H2'    1 N2' 
CONECT     1H1     1 C2' 
CONECT     2H1     1 C2' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H1'    1 N1' 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     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'-
HETNAM   2 DP3 NITROGUANIDINE
FORMUL      DP3    C8 H21 N7 O2

RESIDUE   DP4     41
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     4SI   1HC7 2HC7 3HC7 
CONECT      C8     4SI   1HC8 2HC8 3HC8 
CONECT     SI      4 C4   C7   C8   C9  
CONECT      C9     4SI    C10  C13  HC9 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  N1  1H11 2H11 
CONECT      C12    4 C13  N1  1H12 2H12 
CONECT      C13    4 C9   C12 1H13 2H13 
CONECT      N1     4 C11  C12  O1   C14 
CONECT      O1     2 N1   HO1 
CONECT      C14    4 N1  1H14 2H14 3H14 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT      HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HO1    1 O1  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    DP4             41
HETSYN     DP4 TRANS-2-(DIMETHYLPHENYLSILANYL)-PIPERIDINE-1-OXIDE
HETNAM     DP4 TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE
FORMUL      DP4    C14 H24 N1 O1 SI1

RESIDUE   DP5     66
CONECT      C1A    4 C2A  S4B  O5A  H1A 
CONECT      C2A    4 C1A  C3A  O2A  H2A 
CONECT      C3A    4 C2A  C4A  O3A  H3A 
CONECT      C4A    4 C3A  C5A  S4A  H4A 
CONECT      C5A    4 C4A  C6A  O5A  H5A 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
CONECT      O2A    2 C2A AHO2 
CONECT      O3A    2 C3A AHO3 
CONECT      S4A    2 C4A AHS4 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A AHO6 
CONECT      C1B    4 C2B  S4C  O5B  H1B 
CONECT      C2B    4 C1B  C3B  O2B  H2B 
CONECT      C3B    4 C2B  C4B  O3B  H3B 
CONECT      C4B    4 C3B  C5B  S4B  H4B 
CONECT      C5B    4 C4B  C6B  O5B  H5B 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
CONECT      O2B    2 C2B BHO2 
CONECT      O3B    2 C3B BHO3 
CONECT      S4B    2 C1A  C4B 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B BHO6 
CONECT      C1C    4 C2C  S1C  O5C  H1C 
CONECT      C2C    4 C1C  C3C  O2C  H2C 
CONECT      C3C    4 C2C  C4C  O3C  H3C 
CONECT      C4C    4 C3C  C5C  S4C  H4C 
CONECT      C5C    4 C4C  C6C  O5C  H5C 
CONECT      C6C    4 C5C  O6C 1H6C 2H6C 
CONECT      S1C    2 C1C CHS1 
CONECT      O2C    2 C2C CHO2 
CONECT      O3C    2 C3C CHO3 
CONECT      S4C    2 C1B  C4C 
CONECT      O5C    2 C1C  C5C 
CONECT      O6C    2 C6C CHO6 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     AHO2    1 O2A 
CONECT     AHO3    1 O3A 
CONECT     AHS4    1 S4A 
CONECT     AHO6    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     BHO2    1 O2B 
CONECT     BHO3    1 O3B 
CONECT     BHO6    1 O6B 
CONECT      H1C    1 C1C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     CHS1    1 S1C 
CONECT     CHO2    1 O2C 
CONECT     CHO3    1 O3C 
CONECT     CHO6    1 O6C 
END
HET    DP5             66
HETNAM     DP5 1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-
HETNAM   2 DP5 DIMERCAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-
HETNAM   3 DP5 DIMERCAPTO-BETA-D-GLUCOPYRANOSE
FORMUL      DP5    C18 H32 O12 S4

RESIDUE   DP6     32
CONECT      C3A    4 C3  1H3A 2H3A 3H3A 
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  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C3A  O3A  C4   C2  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     3H3A    1 C3A 
CONECT     HO2A    1 O2A 
CONECT     HO3A    1 O3A 
CONECT     HO2B    1 O2B 
CONECT     HO3B    1 O3B 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO2    1 O2  
END
HET    DP6             32
HETNAM     DP6 (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)
HETNAM   2 DP6 PHOSPHORYL]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  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N2  1H5  2H5  
CONECT      C6     3 N2   N3   N4  
CONECT      C7     4 C8   C9   N5   H7  
CONECT      C8     3 C7   N1   O3  
CONECT      C9     4 C7   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  N5  1H11 2H11 
CONECT      C12    3 C14  N5   O4  
CONECT      C13    4 C14  C21 1H13 2H13 
CONECT      C14    4 C12  C13  N6   H14 
CONECT      C15    3 C16  N6   O5  
CONECT      C16    4 C15 1H16 2H16 3H16 
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  1HN3 2HN3 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    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     1HN3    1 N3  
CONECT     2HN3    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 N6 O5 B1

RESIDUE   DP9     45
CONECT      NH2    2 HH2  CZ  
CONECT      CZ     3 NH2  NH1  NE  
CONECT      NH1    3 CZ   HH1  NO  
CONECT      NO     3 NH1  O2   O3  
CONECT      O2     1 NO  
CONECT      O3     1 NO  
CONECT      NE     3 CZ   HNE  CD  
CONECT      CD     4 NE  1HD  2HD   CG  
CONECT      CG     4 CD  1HG  2HG   CB  
CONECT      CB     4 CG  1HB  2HB   CA  
CONECT      CA     4 CB   HA   N    C   
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    N2' 
CONECT      O      1 C   
CONECT      N2'    3 C    H2'  CG' 
CONECT      CG'    4 N2'  HG'  CD'  CB' 
CONECT      CD'    4 CG' 1HD' 2HD'  N'  
CONECT      N'     3 CD'  HN'  CA' 
CONECT      CA'    4 N'   HA'  C'   CB' 
CONECT      C'     3 CA'  O'   N1' 
CONECT      O'     1 C'  
CONECT      N1'    3 C'  1H1' 2H1' 
CONECT      CB'    4 CG'  CA' 1HB' 2HB' 
CONECT      HH2    1 NH2 
CONECT      HH1    1 NH1 
CONECT      HNE    1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H2'    1 N2' 
CONECT      HG'    1 CG' 
CONECT     1HD'    1 CD' 
CONECT     2HD'    1 CD' 
CONECT      HN'    1 N'  
CONECT      HA'    1 CA' 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1HB'    1 CB' 
CONECT     2HB'    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 N7   C9   O8  
CONECT      C9     3 C8   C10  O9  
CONECT      C10    3 C9  1H10 2H10 
CONECT      C11    4 O4  1H11 2H11 3H11 
CONECT      C12    4 O5  1H12 2H12 3H12 
CONECT      C13    4 O9  1H13 2H13 3H13 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    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 C10  H11  C12 
CONECT      C12    3 C11  C7   H12 
CONECT      C7     3 C12  C6*  C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C11  C9   H10 
CONECT      C2     3 N3   N1   O2  
CONECT      N1     3 C2   C1*  C6  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   C4   C5M 
CONECT      C4     3 C5   O4   N3  
CONECT      N3     3 C2   C4   H3  
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C1*    4 N1   O4*  H1*  C2* 
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 O4*  C5*  H4*  C3* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  C6* 
CONECT      C6*    4 C7   O5*  P    O3* 
CONECT      O3*    2 C3*  C6* 
CONECT      P      4 C6*  O2P  O1P  O3P 
CONECT      O2P    2 P   2HOP 
CONECT      O1P    1 P   
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
END
HET    DPB             47
HETSYN     DPB DPB-T
HETNAM     DPB (S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-
HETNAM   2 DPB THREO-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 1H11 2H11 3H11 
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 1H81 2H81 
CONECT      C82    4 C81  CG  1H82 2H82 
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 1H9  2H9  
CONECT      C91    4 C9   C92 1H91 2H91 
CONECT      C92    4 C91 1H92 2H92 3H92 
CONECT      NE     3 C4  1HNE 2HNE 
CONECT      HO1    1 O1B 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     1H82    1 C82 
CONECT     2H82    1 C82 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     3H92    1 C92 
CONECT     1HNE    1 NE  
CONECT     2HNE    1 NE  
END
HET    DPC             55
HETNAM     DPC 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-
HETNAM   2 DPC 5,6-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  2H2  1H2  
CONECT      C3     4 C2   N4  2H3  1H3  
CONECT      N4     3 C3   C5   H4  
CONECT      C5     4 N4   C6  2H5  1H5  
CONECT      C6     4 C5   C7  2H6  1H6  
CONECT      C7     4 C6   N8  2H7  1H7  
CONECT      N8     3 C7   C9   H8  
CONECT      C9     4 N8   C19  C31  H9  
CONECT      C19    4 C9  3H19 2H19 1H19 
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 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    4 C42  C44 2H43 1H43 
CONECT      C44    4 C43 3H44 2H44 1H44 
CONECT      O4     2 C34  C51 
CONECT      C51    4 O4   C52 2H51 1H51 
CONECT      C52    4 C51  C53 2H52 1H52 
CONECT      C53    4 C52  C54 2H53 1H53 
CONECT      C54    4 C53 3H54 2H54 1H54 
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     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT      H4     1 N4  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT      H8     1 N8  
CONECT      H9     1 C9  
CONECT     3H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT      H32    1 C32 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT     2H43    1 C43 
CONECT     1H43    1 C43 
CONECT     3H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     2H51    1 C51 
CONECT     1H51    1 C51 
CONECT     2H52    1 C52 
CONECT     1H52    1 C52 
CONECT     2H53    1 C53 
CONECT     1H53    1 C53 
CONECT     3H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H54    1 C54 
END
HET    DPD             86
HETNAM     DPD N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-
HETNAM   2 DPD BUTOXYPHENYL)-ETHYL]-PROPYLENEDIAMINE
FORMUL      DPD    C34 H48 N2 O2

RESIDUE   DPE     41
CONECT      C1     4 P    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      P      3 C1   O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    CM  
CONECT      CM     4 O2P 1HM  2HM  3HM  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    DPE             41
HETNAM     DPE N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP
FORMUL      DPE    C12 H26 O2 P1

RESIDUE   DPG    155
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      C4     4 C5   O6  1H4  2H4  
CONECT      C5     4 C4   C6   O7   H5  
CONECT      C6     4 C5   O8  1H6  2H6  
CONECT      C11    4 C12  O1  1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29  C30  H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30 3H30 
CONECT      C41    4 C42  O2  1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44  C45  H43 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      C45    4 C43  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 C47  C49  C50  H48 
CONECT      C49    4 C48 1H49 2H49 3H49 
CONECT      C50    4 C48  C51 1H50 2H50 
CONECT      C51    4 C50  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    4 C52  C54  C55  H53 
CONECT      C54    4 C53 1H54 2H54 3H54 
CONECT      C55    4 C53  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    4 C56  C58 1H57 2H57 
CONECT      C58    4 C57  C59  C60  H58 
CONECT      C59    4 C58 1H59 2H59 3H59 
CONECT      C60    4 C58 1H60 2H60 3H60 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT      H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT      H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT      H58    1 C58 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     3H59    1 C59 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     3H60    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-
HETNAM   2 DPG HEXADECYLOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY-
HETNAM   3 DPG PROPYL ESTER
FORMUL      DPG    C46 H96 O11 P2

RESIDUE   DPH     24
CONECT      CM     4 CA  1HM  2HM  3HM  
CONECT      CA     4 CM   CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT      HXT    1 OXT 
END
HET    DPH             24
HETNAM     DPH DEAMINO-METHYL-PHENYLALANINE
FORMUL      DPH    C10 H12 O2

RESIDUE   DPI    196
CONECT      C1     4 N2  1HC  2HC  3HC  
CONECT      N2     3 C1   C3  2HN  
CONECT      C3     4 N2   C4   C6   HA  
CONECT      C4     3 C3   O5   N10 
CONECT      O5     1 C4  
CONECT      C6     4 C3   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8   C9  7HC  
CONECT      C8     4 C7  1HA  2HB  3HD  
CONECT      C9     4 C7  1HB  2HD  3HE  
CONECT     CL1     1 C19 
CONECT      N10    3 C4   C11 1HN0 
CONECT      C11    4 N10  C12  C14 1HC1 
CONECT      C12    3 C11  O13  N24 
CONECT      O13    1 C12 
CONECT      C14    4 C11  O15  C16 1HC4 
CONECT      O15    2 C14 1HO5 
CONECT      C16    3 C14  C17  C18 
CONECT      C17    3 C16  C19 1HC7 
CONECT      C18    3 C16  C20 1HC8 
CONECT      C19    3CL1   C17  C21 
CONECT      C20    3 C18  C21 2HC0 
CONECT      C21    3 C19  C20  O22 
CONECT      O22    2 C21  C40 
CONECT      N24    3 C12  C25 2HN4 
CONECT      C25    4 N24  C26  C28 2HC5 
CONECT      C26    3 C25  O27  N32 
CONECT      O27    1 C26 
CONECT      N32    3 C26  C33 3HN2 
CONECT      C33    4 N32  C34  C36 3HC3 
CONECT      C34    3 C33  O35  N43 
CONECT      O35    1 C34 
CONECT      C36    3 C33  C37  C38 
CONECT      C37    3 C36  C39 3HC7 
CONECT      C38    3 C36  C40 3HC8 
CONECT      C39    3 C37  C41  O66 
CONECT      C40    3 O22  C38  C41 
CONECT      C41    3 C39  C40  O42 
CONECT      O42    2 C41  C2" 
CONECT      N43    3 C34  C44 4HN3 
CONECT      C44    4 N43  C45  C47 4HC4 
CONECT      C45    3 C44  O46  N54 
CONECT      O46    1 C45 
CONECT      C47    3 C44  C48  C49 
CONECT      C48    3 C47  C50 4HC8 
CONECT      C49    3 C47  C51 4HC9 
CONECT      C50    3 C48  C52  C73 
CONECT      C51    3 C49  C52 5HC1 
CONECT      C52    3 C50  C51  O53 
CONECT      O53    2 C52 5HO3 
CONECT      N54    3 C45  C55 5HN4 
CONECT      C55    4 N54  C56  C58 5HC5 
CONECT      C56    3 C55  O57  N68 
CONECT      O57    1 C56 
CONECT      C58    4 C55  O59  C60 5HC8 
CONECT      O59    2 C58  C1' 
CONECT      C60    3 C58  C61  C62 
CONECT      C61    3 C60  C63 6HC1 
CONECT      C62    3 C60  C64 6HC2 
CONECT      C63    3 C61  C65 6HC3 
CONECT      C64    3 C62  C65 6HC4 
CONECT      C65    3 C63  C64  O66 
CONECT      O66    2 C39  C65 
CONECT      N68    3 C56  C69 6HN8 
CONECT      C69    4 N68  C70  C72 6HC9 
CONECT      C70    3 C69  O71  O80 
CONECT      O71    2 C70 7HO1 
CONECT      C72    3 C69  C73  C74 
CONECT      C73    3 C50  C72  C75 
CONECT      C74    3 C72  C77 7HC4 
CONECT      C75    3 C73  C76  O79 
CONECT      C76    3 C75  C77 7HC6 
CONECT      C77    3 C74  C76  O78 
CONECT      O78    2 C77 7HO8 
CONECT      O79    2 C75 7HO9 
CONECT      O80    1 C70 
CONECT      C1'    4 O59  C2'  O6' 1HC' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4'  C7'  N8' 
CONECT      C4'    4 C3'  C5'  O9' 4HC' 
CONECT      C5'    4 C4'  O6'  C1" 5HC' 
CONECT      O6'    2 C1'  C5' 
CONECT      C7'    4 C3' 1H7' 2H7' 3H7' 
CONECT      N8'    3 C3' 1H8' 2H8' 
CONECT      O9'    2 C4' 9HO' 
CONECT      C1"    4 C5' 1H1" 2H1" 3H1" 
CONECT      C2"    4 O42  C3"  O7" 2HC" 
CONECT      C3"    4 C2"  C4"  O8" 3HC" 
CONECT      C4"    4 C3"  C5"  O9" 4HC" 
CONECT      C5"    4 C4"  C6"  O1A 5HC" 
CONECT      C6"    4 C5"  O7"  C2A 6HC" 
CONECT      O7"    2 C2"  C6" 
CONECT      O8"    2 C3"  C4A 
CONECT      O9"    2 C4" 9HO" 
CONECT      O1A    2 C5" 1HOA 
CONECT      C4A    4 O8"  C5A  O9A 4HCA 
CONECT      C5A    4 C4A  C6A  O1B 5HCA 
CONECT      C6A    4 C5A  C7A  O2B 6HCA 
CONECT      C7A    4 C6A  C8A  O3B 7HCA 
CONECT      C8A    4 C7A  O9A  C4B 8HCA 
CONECT      O9A    2 C4A  C8A 
CONECT      O1B    2 C5A 1HOB 
CONECT      O2B    2 C6A 2HOB 
CONECT      O3B    2 C7A 3HOB 
CONECT      C4B    4 C8A 1H4B 2H4B 3H4B 
CONECT      C28    4 C25  C29 1H28 2H28 
CONECT      C29    3 C28  O30  N31 
CONECT      O30    1 C29 
CONECT      N31    3 C29 1H31 2H31 
CONECT      C2A    4 C6"  O3A 1H2A 2H2A 
CONECT      O3A    2 C2A 3HOA 
CONECT     1HC     1 C1  
CONECT     2HC     1 C1  
CONECT     3HC     1 C1  
CONECT     2HN     1 N2  
CONECT      HA     1 C3  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HN0    1 N10 
CONECT     7HC     1 C7  
CONECT     1HA     1 C8  
CONECT     2HB     1 C8  
CONECT     3HD     1 C8  
CONECT     1HB     1 C9  
CONECT     2HD     1 C9  
CONECT     3HE     1 C9  
CONECT     1HC1    1 C11 
CONECT     1HC4    1 C14 
CONECT     2HN4    1 N24 
CONECT     1HO5    1 O15 
CONECT     1HC7    1 C17 
CONECT     1HC8    1 C18 
CONECT     2HC0    1 C20 
CONECT     2HC5    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3HN2    1 N32 
CONECT     3HC3    1 C33 
CONECT     4HN3    1 N43 
CONECT     3HC7    1 C37 
CONECT     3HC8    1 C38 
CONECT     2HC"    1 C2" 
CONECT     4HC4    1 C44 
CONECT     5HN4    1 N54 
CONECT     4HC8    1 C48 
CONECT     4HC9    1 C49 
CONECT     5HC1    1 C51 
CONECT     5HO3    1 O53 
CONECT     5HC5    1 C55 
CONECT     5HC8    1 C58 
CONECT     6HN8    1 N68 
CONECT     1HC'    1 C1' 
CONECT     6HC1    1 C61 
CONECT     6HC2    1 C62 
CONECT     6HC3    1 C63 
CONECT     6HC4    1 C64 
CONECT     6HC9    1 C69 
CONECT     7HO1    1 O71 
CONECT     7HC4    1 C74 
CONECT     7HC6    1 C76 
CONECT     7HO9    1 O79 
CONECT     7HO8    1 O78 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     4HC'    1 C4' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    1 C7' 
CONECT     1H8'    1 N8' 
CONECT     2H8'    1 N8' 
CONECT     5HC'    1 C5' 
CONECT     9HO'    1 O9' 
CONECT     1H1"    1 C1" 
CONECT     2H1"    1 C1" 
CONECT     3H1"    1 C1" 
CONECT     3HC"    1 C3" 
CONECT     4HC"    1 C4" 
CONECT     5HC"    1 C5" 
CONECT     9HO"    1 O9" 
CONECT     6HC"    1 C6" 
CONECT     1HOA    1 O1A 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     4HCA    1 C4A 
CONECT     5HCA    1 C5A 
CONECT     6HCA    1 C6A 
CONECT     1HOB    1 O1B 
CONECT     7HCA    1 C7A 
CONECT     2HOB    1 O2B 
CONECT     8HCA    1 C8A 
CONECT     3HOB    1 O3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     3H4B    1 C4B 
CONECT     1H31    1 N31 
CONECT     2H31    1 N31 
CONECT     3HOA    1 O3A 
END
HET    DPI            196
HETNAM     DPI DECAPLANIN
FORMUL      DPI    C72 H86 N9 O28 CL1

RESIDUE   DPK     33
CONECT      C12    3 C11 1H12 2H12 
CONECT      C11    3 C12  C10  H11 
CONECT      C10    4 C11  N9  1H10 2H10 
CONECT      N9     3 C10  C9N  C8  
CONECT      C9N    4 N9  1H9N 2H9N 3H9N 
CONECT      C8     4 N9   C8C  C7   H8  
CONECT      C8C    4 C8  1H8C 2H8C 3H8C 
CONECT      C7     4 C8   C1  1H7C 2H7C 
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9N    1 C9N 
CONECT     2H9N    1 C9N 
CONECT     3H9N    1 C9N 
CONECT      H8     1 C8  
CONECT     1H8C    1 C8C 
CONECT     2H8C    1 C8C 
CONECT     3H8C    1 C8C 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    DPK             33
HETSYN     DPK N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-
HETSYN   2 DPK AMINE
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  1HB  2HB  
CONECT      CG     3 CB   CD   OG1 
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      OG1    1 CG  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
xxCONECT      HXT    1 OXT 
END
HET    DPL             16
HETNAM     DPL 4-OXOPROLINE
FORMUL      DPL    C5 H7 N1 O3

RESIDUE   DPM     54
CONECT      C1A    3 C2A  NA   CHA 
CONECT      C2A    3 C1A  C3A  C5A 
CONECT      C3A    3 C2A  C4A  C7A 
CONECT      C4A    4 C3A  NA   CHB  H4A 
CONECT      C5A    4 C2A  C6A 1H5A 2H5A 
CONECT      C6A    3 C5A  O1A  O2A 
CONECT      C7A    4 C3A  C8A 1H7A 2H7A 
CONECT      C8A    4 C7A  C9A 1H8A 2H8A 
CONECT      C9A    3 C8A  O3A  O4A 
CONECT      CHA    4 C1A 1HCA 2HCA 3HCA 
CONECT      NA     2 C1A  C4A 
CONECT      O1A    1 C6A 
CONECT      O2A    2 C6A 2HOA 
CONECT      O3A    1 C9A 
CONECT      O4A    2 C9A 4HOA 
CONECT      C1B    3 C2B  NB   CHB 
CONECT      C2B    3 C1B  C3B  C5B 
CONECT      C3B    3 C2B  C4B  C7B 
CONECT      C4B    4 C3B  NB  1H4B 2H4B 
CONECT      C5B    4 C2B  C6B 1H5B 2H5B 
CONECT      C6B    3 C5B  O1B  O2B 
CONECT      C7B    4 C3B  C8B 1H7B 2H7B 
CONECT      C8B    4 C7B  C9B 1H8B 2H8B 
CONECT      C9B    3 C8B  O3B  O4B 
CONECT      CHB    4 C4A  C1B 1HCB 2HCB 
CONECT      NB     2 C1B  C4B 
CONECT      O1B    1 C6B 
CONECT      O2B    2 C6B 2HOB 
CONECT      O3B    1 C9B 
CONECT      O4B    2 C9B 4HOB 
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
CONECT     1HCA    1 CHA 
CONECT     2HCA    1 CHA 
CONECT     3HCA    1 CHA 
CONECT     2HOA    1 O2A 
CONECT     4HOA    1 O4A 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     1HCB    1 CHB 
CONECT     2HCB    1 CHB 
CONECT     2HOB    1 O2B 
CONECT     4HOB    1 O4B 
END
HET    DPM             54
HETSYN     DPM DIPYRROMETHANE COFACTOR
HETNAM     DPM 3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-
HETNAM   2 DPM YLMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-
HETNAM   3 DPM PROPIONIC ACID
FORMUL      DPM    C20 H24 N2 O8

RESIDUE   DPN     23
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
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      HN2    1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     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  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   NG  1HB  2HB  
CONECT      NG     3 CB  1HG  2HG  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 NG  
CONECT     2HG     1 NG  
xxCONECT      HXT    1 OXT 
END
HET    DPP             15
HETNAM     DPP DIAMMINOPROPANOIC ACID
FORMUL      DPP    C3 H8 N2 O2

RESIDUE   DPR     17
CONECT      N      3 CA   CD   HT1 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HT1    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
xxCONECT      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 1H7  2H7  
CONECT      C13    4 C11  C15 1H13 2H13 
CONECT      C15    4 N1   C13 1H15 2H15 
CONECT      C18    4 N1   C7  1H18 2H18 
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 1H20 2H20 
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      H10    1 C10 
CONECT      H19    1 C19 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN     1 N   
xxCONECT      HO4    1 O4  
CONECT      H8     1 C8  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H27    1 C27 
CONECT      H25    1 C25 
CONECT      HN7    1 N7  
CONECT      H26    1 C26 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
END
HET    DPS             65
HETNAM     DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-
HETNAM   2 DPS BENZENESULFONYLAMINO]-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  1H11 2H11 3H11 
CONECT      C12    4 C7  1H12 2H12 3H12 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    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  1HA  2HA  
CONECT      C      3 CA   OI1  OI2 
CONECT      OI1    2 C    HO1 
CONECT      OI2    1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   CZ  1HE  2HE  
CONECT      CZ     4 CE   CH   N1   HZ  
CONECT      CH     4 CZ   CS   N2   HH  
CONECT      CS     4 CH  1HS  2HS  3HS  
CONECT      N1     3 CZ   CN1  HN1 
CONECT      N2     3 CH  1HN2 2HN2 
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     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HO1    1 OI1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HZ     1 CZ  
CONECT      HH     1 CH  
CONECT     1HS     1 CS  
CONECT     2HS     1 CS  
CONECT     3HS     1 CS  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
xxCONECT      HO3    1 O3B 
xxCONECT      HO2    1 O2A 
END
HET    DPU             41
HETNAM     DPU MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-
HETNAM   2 DPU DIAMINONONANIC ACID
FORMUL      DPU    C10 H21 N2 O7 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 1H17 2H17 
CONECT      C16    4 C5   C17  O27  H16 
CONECT      C15    4 C4  1H15 2H15 3H15 
CONECT      N3     3 C4   C6   HN3 
CONECT      O27    2 C16  HOR 
CONECT      S1     2 C5   HS1 
CONECT      C6     4 N3   C7  1H6  2H6  
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  1HND 2HND 
CONECT      C14    4 C10 1H14 2H14 3H14 
xxCONECT      HOL    1 O21 
xxCONECT      HOQ    1 O26 
xxCONECT      HOO    1 O24 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HN3    1 N3  
CONECT      HOR    1 O27 
CONECT      HS1    1 S1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H12    1 C12 
CONECT     1HND    1 N13 
CONECT     2HND    1 N13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    DPX             46
HETNAM     DPX MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-
HETNAM   2 DPX AMINO]-2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO}
HETNAM   3 DPX 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   2HOP 
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* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   3HOP 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
xxCONECT      H72    1 O72 
xxCONECT      H82    1 O82 
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  1H13 2H13 
CONECT      N14    3 C5  1H14 2H14 
CONECT      H1     1 N1  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H12    1 N12 
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
END
HET    DPZ             22
HETNAM     DPZ 3,5-DIAMINOPHTHALHYDRAZIDE
FORMUL      DPZ    C8 H8 N4 O2

RESIDUE   DQA     23
CONECT      C1     4 C2   C6   C    O6  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  
CONECT      C      3 C1   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      O5     1 C5  
CONECT      O6     2 C1   HO6 
xxCONECT      HO2    1 O2  
CONECT      HO6    1 O6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
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 N10  C16  C12 
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  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HE2 
CONECT      N10    3 C11  C9   H10 
CONECT      N1     2 C8A  C2  
CONECT      C2     3 N1   NA2  N3  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   OA4  C4A 
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      C4A    3 C4   C5   C8A 
CONECT      C8A    3 N1   C8   C4A 
CONECT      OA4    1 C4  
CONECT      NA2    3 C2  1HA2 2HA2 
CONECT      C9     4 N10  C6  1H9  2H9  
CONECT     1HA2    1 NA2 
CONECT     2HA2    1 NA2 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 N10 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE2    1 OE2 
END
HET    DQB             50
HETNAM     DQB 4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)
HETNAM   2 DQB METHYL]AMINO}BENZOYL)AMINO]BUTANOIC ACID
FORMUL      DQB    C20 H21 N5 O4

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      H30    1 O30 
CONECT      H5     1 C5  
CONECT      H29    1 O29 
CONECT      H10    1 C10 
CONECT      H27    1 O27 
CONECT      H15    1 C15 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H24    1 O24 
CONECT      H23    1 O23 
CONECT      H11    1 C11 
END
HET    DQH             34
HETSYN     DQH (2R,3R)-TRANS-DIHYDROQUERCETIN
HETNAM     DQH (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-
HETNAM   2 DQH DIHYDRO-4H-CHROMEN-4-ONE
FORMUL      DQH    C15 H12 O7

RESIDUE   DQN     24
CONECT      C1     3 C2   C6   O1  
CONECT      O1     1 C1  
CONECT      C2     3 C1   C3   C2M 
CONECT      C2M    4 C2  1H2M 2H2M 3H2M 
CONECT      C3     3 C2   C4   C3M 
CONECT      C3M    4 C3  1H3M 2H3M 3H3M 
CONECT      C4     3 C3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 C1   C5   C6M 
CONECT      C6M    4 C6  1H6M 2H6M 3H6M 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H6M    1 C6M 
CONECT     2H6M    1 C6M 
CONECT     3H6M    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 1H14 2H14 
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 1H40 2H40 
CONECT      C41    4 C40  N42 1H41 2H41 
CONECT      N42    3 C41  C43 1H42 
CONECT      C43    4 N42  C44 1H43 2H43 
CONECT      C44    4 N9   C43 1H44 2H44 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H23    1 C23 
CONECT      H29    1 C29 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H42    1 N42 
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT      H13    1 N13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    DQO             53
HETNAM     DQO 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-
HETNAM   2 DQO PIPERAZIN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE
FORMUL      DQO    C24 H20 N4 O1 CL2 F2

RESIDUE   DQQ     24
CONECT      N1     3 C4   HN1  C1  
CONECT      C1     4 N1   H1   C5   C2  
CONECT      C2     4 C1   H2   O1   C3  
CONECT      C3     4 C2   C4   H3   O2  
CONECT      C4     4 N1   C3   C6   H4  
CONECT      C5     4 C1  1H5  2H5   O3  
CONECT      C6     4 C4   O4  1H6  2H6  
CONECT      O1     2 C2   HO1 
CONECT      O2     2 C3   HO2 
CONECT      O3     2 C5   HO3 
CONECT      O4     2 C6   HO4 
CONECT      HO4    1 O4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H4     1 C4  
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
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 O5   H1   O1   C2  
CONECT      C10    4 C20 1H10 2H10  O10 
CONECT      C11    4 C21 1H11 2H11  O11 
CONECT      C2     4 C1   H7   O2   C3  
CONECT      C20    4 C10  O1   O20  C30 
CONECT      C21    4 C11  O10  O21  C31 
CONECT      C3     4 C2   H8   O3   C4  
CONECT      C30    4 C20  C40  H30  O30 
CONECT      C31    4 C21  C41  H31  O31 
CONECT      C4     4 C3   C5   H9   O4  
CONECT      C40    4 C30  C50  H40  O40 
CONECT      C41    4 C31  C51  H41  O41 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      C50    4 C40  O20  H50  C60 
CONECT      C51    4 C41  O21  H51  C61 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C60    4 C50 1H60 2H60  O60 
CONECT      C61    4 C51 1H61 2H61  O61 
CONECT      O1     2 C1   C20 
CONECT      O10    2 C10  C21 
CONECT      O11    2 C11  H11 
CONECT      O2     2 C2   HO2 
CONECT      O20    2 C20  C50 
CONECT      O21    2 C21  C51 
CONECT      O3     2 C3   HO3 
CONECT      O30    2 C30  H3  
CONECT      O31    2 C31  H6  
CONECT      O4     2 C4   HO4 
CONECT      O40    2 C40  H2  
CONECT      O41    2 C41  H4  
CONECT      O5     2 C1   C5  
CONECT      O60    2 C60  H60 
CONECT      O61    2 C61  H61 
CONECT      O6     2 C6   HO6 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H50    1 C50 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT      H60    1 O60 
CONECT      H40    1 C40 
CONECT      H2     1 O40 
CONECT      H30    1 C30 
CONECT      H3     1 O30 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT      H61    1 O61 
CONECT      H41    1 C41 
CONECT      H4     1 O41 
CONECT      H31    1 C31 
CONECT      H6     1 O31 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H11    1 O11 
CONECT      H7     1 C2  
CONECT      HO2    1 O2  
CONECT      H8     1 C3  
CONECT      HO3    1 O3  
CONECT      H9     1 C4  
CONECT      HO4    1 O4  
END
HET    DQR             66
HETSYN     DQR 1-KESTOSE
HETNAM     DQR ALPHA-D-FRUCTOFURANOSYL-ALPHA-D-FRUCTOFURANOSYL-ALPHA-
HETNAM   2 DQR D-GLUCOPYRANOSIDE
FORMUL      DQR    C18 H32 O16

RESIDUE   DQU     21
CONECT      C6     3 N4   C1   C5  
CONECT      N4     3 C6  1HN4 2HN4 
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  1HN2 2HN2 
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 C6   C4   H5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
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   DR0     33
CONECT      CAJ    4 CAI 1HAJ 2HAJ 3HAJ 
CONECT      CAI    4 CAJ  CAH 1HAI 2HAI 
CONECT      CAH    4 CAI  CAG 1HAH 2HAH 
CONECT      CAG    4 CAH  CAF 1HAG 2HAG 
CONECT      CAF    4 CAG  CAE 1HAF 2HAF 
CONECT      CAE    4 CAF  NAD 1HAE 2HAE 
CONECT      NAD    4 CAE  CAC  CAK  CAB 
CONECT      CAC    4 NAD 1HAC 2HAC 3HAC 
CONECT      CAK    4 NAD 1HAK 2HAK 3HAK 
CONECT      CAB    4 NAD  OAA 1HAB 2HAB 
CONECT      OAA    2 CAB  HAA 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     3HAJ    1 CAJ 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     3HAK    1 CAK 
CONECT     1HAB    1 CAB 
CONECT     2HAB    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 1H18 2H18 3H18 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    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      OAZ    2 CBV  HAZ 
CONECT      CBV    4 OAZ  CBU  CBS  HBV 
CONECT      CBS    4 CBV  NAX  CBI  HBS 
CONECT      NAX    3 CBS  CBF  HAX 
CONECT      CBF    3 NAX  CAB  OAD 
CONECT      CAB    4 CBF 1HAB 2HAB 3HAB 
CONECT      OAD    1 CBF 
CONECT      CBI    4 CBS  OAH  OBA  HBI 
CONECT      OAH    2 CBI  HAH 
CONECT      OBA    2 CBI  CBK 
CONECT      CBK    4 OBA  CAV  CBU  HBK 
CONECT      CAV    4 CBK  OAG 1HAV 2HAV 
CONECT      OAG    2 CAV  HAG 
CONECT      CBU    4 CBV  CBK  O1*  HBU 
CONECT      O1*    2 CBU  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* 1H6* 2H6* 
CONECT      O6*    2 C6*  H6* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  H1  
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2*  CBQ 
CONECT      CBQ    4 O2*  OBB  CBO  HBQ 
CONECT      OBB    2 CBQ  CBH 
CONECT      CBH    4 OBB  CAC  CBL  HBH 
CONECT      CAC    4 CBH 1HAC 2HAC 3HAC 
CONECT      CBL    4 CBH  OAI  CBN  HBL 
CONECT      OAI    2 CBL  HAI 
CONECT      CBN    4 CBL  OAK  CBO  HBN 
CONECT      OAK    2 CBN  HAK 
CONECT      CBO    4 CBQ  CBN  OAL  HBO 
CONECT      OAL    2 CBO  HAL 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HAX    1 NAX 
CONECT      HBS    1 CBS 
CONECT      HBI    1 CBI 
CONECT      HAH    1 OAH 
CONECT      HBK    1 CBK 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT      HAG    1 OAG 
CONECT      HBU    1 CBU 
CONECT      H1*    1 C1* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H6*    1 O6* 
CONECT      H4*    1 C4* 
CONECT      H1     1 O4* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H2*    1 C2* 
CONECT      HBQ    1 CBQ 
CONECT      HBH    1 CBH 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT      HBL    1 CBL 
CONECT      HAI    1 OAI 
CONECT      HBN    1 CBN 
CONECT      HAK    1 OAK 
CONECT      HBO    1 CBO 
CONECT      HAL    1 OAL 
CONECT      HBV    1 CBV 
CONECT      HAZ    1 OAZ 
END
HET    DR2             71
HETSYN     DR2 H TYPE II TRISACCHARIDE
HETNAM     DR2 6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-
HETNAM   2 DR2 GLUCOPYRANOSYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-
HETNAM   3 DR2 GULOPYRANOSE
FORMUL      DR2    C20 H35 N1 O15

RESIDUE   DR3     73
CONECT      OAL    2 CBO  HAL 
CONECT      CBO    4 OAL  CBN  CBQ  HBO 
CONECT      CBN    4 CBO  CBL  OAK  HBN 
CONECT      OAK    2 CBN  HAK 
CONECT      CBL    4 CBN  CBH  OAI  HBL 
CONECT      OAI    2 CBL  HAI 
CONECT      CBH    4 CBL  OBB  CAC  HBH 
CONECT      CAC    4 CBH 1HAC 2HAC 3HAC 
CONECT      OBB    2 CBH  CBQ 
CONECT      CBQ    4 CBO  OBB  O2*  HBQ 
CONECT      O2*    2 CBQ  C2* 
CONECT      C2*    4 O2*  C3*  C1*  H2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H2  
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4*  H1  
CONECT      C5*    4 C4*  O5*  C6*  H5* 
CONECT      C6*    4 C5*  O6* 1H6* 2H6* 
CONECT      O6*    2 C6*  H6* 
CONECT      O5*    2 C5*  C1* 
CONECT      C1*    4 C2*  O5*  O1*  H1* 
CONECT      O1*    2 C1*  CBV 
CONECT      CBV    4 O1*  CBU  CBS  HBV 
CONECT      CBU    4 CBV  CBK  OAE  HBU 
CONECT      OAE    2 CBU  HAE 
CONECT      CBK    4 CBU  OBA  CAV  HBK 
CONECT      CAV    4 CBK  OAG 1HAV 2HAV 
CONECT      OAG    2 CAV  HAG 
CONECT      OBA    2 CBK  CBI 
CONECT      CBI    4 OBA  CBS  OAH  HBI 
CONECT      OAH    2 CBI  HAH 
CONECT      CBS    4 CBV  CBI  NAX  HBS 
CONECT      NAX    3 CBS  CBF  HAX 
CONECT      CBF    4 NAX  CAB  OAD  HBF 
CONECT      CAB    4 CBF 1HAB 2HAB 3HAB 
CONECT      OAD    2 CBF  HAD 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HBF    1 CBF 
CONECT      HAD    1 OAD 
CONECT      HAX    1 NAX 
CONECT      HBS    1 CBS 
CONECT      HBI    1 CBI 
CONECT      HAH    1 OAH 
CONECT      HBK    1 CBK 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT      HAG    1 OAG 
CONECT      HBU    1 CBU 
CONECT      HAE    1 OAE 
CONECT      HBV    1 CBV 
CONECT      H1*    1 C1* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H6*    1 O6* 
CONECT      H4*    1 C4* 
CONECT      H1     1 O4* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H2*    1 C2* 
CONECT      HBQ    1 CBQ 
CONECT      HBH    1 CBH 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT      HBL    1 CBL 
CONECT      HAI    1 OAI 
CONECT      HBN    1 CBN 
CONECT      HAK    1 OAK 
CONECT      HBO    1 CBO 
CONECT      HAL    1 OAL 
END
HET    DR3             73
HETSYN     DR3 H TYPE I TRISACCHARIDE
HETNAM     DR3 6-DEOXY-ALPHA-L-GLUCOPYRANOSYL-(1->2)-BETA-D-
HETNAM   2 DR3 GULOPYRANOSYL-(1->3)-2-DEOXY-2-[(1-HYDROXYETHYL)AMINO]
HETNAM   3 DR3 -ALPHA-L-TALOPYRANOSE
FORMUL      DR3    C20 H37 N1 O15

RESIDUE   DR4     54
CONECT      CAA    4 OAP 1HAA 2HAA 3HAA 
CONECT      OAP    2 CAA  CAS 
CONECT      CAS    3 OAP  OAB  CAO 
CONECT      OAB    1 CAS 
CONECT      CAO    4 CAS  CAL 1HAO 2HAO 
CONECT      CAL    4 CAO  CAJ 1HAL 2HAL 
CONECT      CAJ    4 CAL  CAH 1HAJ 2HAJ 
CONECT      CAH    4 CAJ  CAG 1HAH 2HAH 
CONECT      CAG    4 CAH  CAI 1HAG 2HAG 
CONECT      CAI    4 CAG  CAK 1HAI 2HAI 
CONECT      CAK    4 CAI  CAM 1HAK 2HAK 
CONECT      CAM    4 CAK  O1  1HAM 2HAM 
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  1H6  2H6  
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     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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      O2     2 C2   HO2 
CONECT      C2     4 O2   C3   C1   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
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   CAU  CAS  HAX 
CONECT      CAS    4 CAX  OAH  CAR  HAS 
CONECT      OAH    2 CAS  HAH 
CONECT      CAR    4 CAS  CAV  OAG  HAR 
CONECT      OAG    2 CAR  HAG 
CONECT      CAV    4 CAR  OAK  OAM  HAV 
CONECT      OAK    2 CAV  CAA 
CONECT      CAA    4 OAK 1HAA 2HAA 3HAA 
CONECT      OAM    2 CAV  CAU 
CONECT      CAU    4 CAX  OAM  CAJ  HAU 
CONECT      CAJ    4 CAU  OAC 1HAJ 2HAJ 
CONECT      OAC    2 CAJ  HAC 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      HAV    1 CAV 
CONECT      HAU    1 CAU 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT      HAC    1 OAC 
CONECT      HAX    1 CAX 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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  
CONECT      HAS    1 CAS 
CONECT      HAH    1 OAH 
CONECT      HAR    1 CAR 
CONECT      HAG    1 OAG 
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 H1UA H2UA  CAV 
CONECT      CAV    4 CAU  CAB  CBA  CAW 
CONECT      CAB    4 CAV  H3B  H2B  H1B 
CONECT      CBA    4 CAV  HB1  HB2  HB3 
CONECT      CAW    3 CAV  CAX  CAC 
CONECT      CAX    3 CAW H1XA  CAY 
CONECT      CAY    3 CAX  CAE  H1Y 
CONECT      CAC    3 CAW  H1C  CAD 
CONECT      CAD    3 CAC  H1D  CAE 
CONECT      CAE    3 CAY  CAD  OAF 
CONECT      OAF    2 CAE  CAG 
CONECT      CAG    4 OAF  H1G  H2G  CAH 
CONECT      CAH    4 CAG  OAI  H1   H2  
CONECT      OAI    2 CAH  CAJ 
CONECT      CAJ    4 OAI  CAK  H1J  H2J 
CONECT      CAK    4 CAJ  HK  H2KA  OAL 
CONECT      OAL    2 CAK  CAM 
CONECT      CAM    4 OAL  H1M  H2M  CAN 
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  H11  H12  CA2 
CONECT      CA2    4 CA1  H21  H22  OA3 
CONECT      OA3    2 CA2  CA4 
CONECT      CA4    4 OA3  H14  H24  CA5 
CONECT      CA5    4 CA4  H15  H25  OA6 
CONECT      OA6    2 CA5  CA7 
CONECT      CA7    4 OA6  CA8  H17  H27 
CONECT      CA8    4 CA7  H18  H28  OBA 
CONECT      OBA    2 CA8  CBB 
CONECT      CBB    4 OBA  CBC  HAB  HBB 
CONECT      CBC    4 CBB  HAC  HBC  OBD 
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  H3L  H4L  CCM 
CONECT      CCM    4 CCL  OCN  H3M  H4M 
CONECT      OCN    2 CCM  CCO 
CONECT      CCO    4 OCN  H3O  H4O  CCP 
CONECT      CCP    4 CCO  H3P  H4P  OCQ 
CONECT      OCQ    2 CCP  CCR 
CONECT      CCR    4 OCQ  H3R  H4R  CCS 
CONECT      CCS    4 CCR  H3S  H4S  OCT 
CONECT      OCT    2 CCS  CCU 
CONECT      CCU    4 OCT  H3U  H4U  CCV 
CONECT      CCV    4 CCU  H3V  H4V  OCW 
CONECT      OCW    2 CCV  CCX 
CONECT      CCX    6 OCW  H3X  H4X  CCY  H3Y  H4Y 
CONECT      CCY    2 CCX  OCZ 
CONECT      OCZ    2 CCY  CDA 
CONECT      CDA    4 OCZ  H6A  H6B  CDB 
CONECT      CDB    4 CDA HDA1 HDA2  ODC 
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 HDJ1 HDJ2  ODR 
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      HB1    1 CBA 
CONECT      HB2    1 CBA 
CONECT      HB3    1 CBA 
CONECT      H1B    1 CAB 
CONECT      H2B    1 CAB 
CONECT      H3B    1 CAB 
CONECT      H1C    1 CAC 
CONECT      H1D    1 CAD 
CONECT     H1XA    1 CAX 
CONECT      H1Y    1 CAY 
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      H4X    1 CCX 
CONECT      H3Y    1 CCX 
CONECT      H4Y    1 CCX 
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     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 
CONECT     HZH1    1 CDH 
CONECT     HZH2    1 CDH 
END
HET    DR6            247
HETSYN     DR6 OCTYLPHENOXYPOLYETHOXYETHANOL, ALKYLPHENOL-
HETSYN   2 DR6 HYDROXYPOLYOXYETHEYLENE, TRITON X-305, ANAPOE-305
HETNAM     DR6 ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-
HETNAM   2 DR6 HYDROXY-POLY(OXY-1,2-ETHANEDIYL)
FORMUL      DR6    C74 H142 O31

RESIDUE   DR7    103
CONECT      CAA    4 OBI 1HAA 2HAA 3HAA 
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    C    CB   HA  
CONECT      CB     4 CA   CAE  CG2  CG1 
CONECT      CAE    4 CB  1HAE 2HAE 3HAE 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
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 1HBA 2HBA 
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 1HBC 2HBC 
CONECT      NBW    3 CBC  CBB  NBH 
CONECT      NBH    3 NBW  CBN  HBH 
CONECT      CBN    3 NBH  OAL  CBV 
CONECT      OAL    1 CBN 
CONECT      CBV    4 CBN  NBF  CBY  HBV 
CONECT      CBY    4 CBV  CAH  CAF  CAG 
CONECT      CAH    4 CBY 1HAH 2HAH 3HAH 
CONECT      CAF    4 CBY 1HAF 2HAF 3HAF 
CONECT      CAG    4 CBY 1HAG 2HAG 3HAG 
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 1HAB 2HAB 3HAB 
CONECT      CBB    4 NBW  CBP 1HBB 2HBB 
CONECT      CBP    3 CBB  CAX  CAW 
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  NBD  CAV 
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     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT      HBG    1 NBG 
CONECT      HBT    1 CBT 
CONECT     1HBA    1 CBA 
CONECT     2HBA    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     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT      HAX    1 CAX 
CONECT      HAZ    1 CAZ 
CONECT      HAY    1 CAY 
CONECT      HAW    1 CAW 
CONECT      HAS    1 CAS 
CONECT      HAO    1 CAO 
CONECT      HAR    1 CAR 
CONECT      HAV    1 CAV 
CONECT      HBH    1 NBH 
CONECT      HBV    1 CBV 
CONECT      HBF    1 NBF 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     3HAH    1 CAH 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     3HAF    1 CAF 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     3HAG    1 CAG 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     3HAE    1 CAE 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
END
HET    DR7            103
HETSYN     DR7 ATAZANAVIR; METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-
HETSYN   2 DR7 TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-
HETSYN   3 DR7 YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL]
HETSYN   4 DR7 CARBAMATE
HETNAM     DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-
HETNAM   2 DR7 4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]
HETNAM   3 DR7 METHYL]-2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID
HETNAM   4 DR7 DIMETHYL ESTER
FORMUL      DR7    C38 H52 N6 O7

RESIDUE   DR8     23
CONECT      CAJ    4 CAI 1HAJ 2HAJ 3HAJ 
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 1HAK 2HAK 3HAK 
CONECT      CAA    4 NAC 1HAA 2HAA 3HAA 
CONECT      CAB    4 NAC 1HAB 2HAB 3HAB 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     3HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     3HAK    1 CAK 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    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 1HBX 2HBX 3HBX 
CONECT      CBV    4 CBX  CBS 1HBV 2HBV 
CONECT      CBS    4 CBV  CBH 1HBS 2HBS 
CONECT      CBH    4 CBS  CAQ 1HBH 2HBH 
CONECT      CAQ    4 CBH  CAP 1HAQ 2HAQ 
CONECT      CAP    4 CAQ  CAO 1HAP 2HAP 
CONECT      CAO    4 CAP  CAN 1HAO 2HAO 
CONECT      CAN    4 CAO  CAM 1HAN 2HAN 
CONECT      CAM    3 CAN  CAL  HAM 
CONECT      CAL    3 CAM  CAK  HAL 
CONECT      CAK    4 CAL  CAJ 1HAK 2HAK 
CONECT      CAJ    4 CAK  CAI 1HAJ 2HAJ 
CONECT      CAI    4 CAJ  CAH 1HAI 2HAI 
CONECT      CAH    4 CAI  CAG 1HAH 2HAH 
CONECT      CAG    4 CAH  CAF 1HAG 2HAG 
CONECT      CAF    4 CAG  CAE 1HAF 2HAF 
CONECT      CAE    4 CAF  CAD 1HAE 2HAE 
CONECT      CAD    3 CAE  OAC  OAA 
CONECT      OAA    1 CAD 
CONECT      OAC    2 CAD  CAB 
CONECT      CAB    4 OAC  CBE 1HAB 2HAB 
CONECT      CBE    4 CAB  CBK  HBE  OBD 
CONECT      CBK    4 CBE  OBL 1HBK 2HBK 
CONECT      OBL    2 CBK  PBM 
CONECT      PBM    4 OBL  OBN  OBU  OBF 
CONECT      OBU    1 PBM 
CONECT      OBF    2 PBM  HBF 
CONECT      OBN    2 PBM  CBO 
CONECT      CBO    4 OBN  CBP 1HBO 2HBO 
CONECT      CBP    4 CBO  CBQ  HBP  OBG 
CONECT      OBG    2 CBP  HBG 
CONECT      CBQ    4 CBP  OBR 1HBQ 2HBQ 
CONECT      OBR    2 CBQ  HBR 
CONECT      OBD    2 CBE  CBC 
CONECT      CBC    3 OBD  OBJ  CBB 
CONECT      OBJ    1 CBC 
CONECT      CBB    4 CBC 1HBB 2HBB  CBA 
CONECT      CBA    4 CBB 1HBA 2HBA  CAZ 
CONECT      CAZ    4 CBA 1HAZ 2HAZ  CAY 
CONECT      CAY    4 CAZ 1HAY 2HAY  CAX 
CONECT      CAX    4 CAY 1HAX 2HAX  CAW 
CONECT      CAW    4 CAX 1HAW 2HAW  CAV 
CONECT      CAV    4 CAW 1HAV 2HAV  CAU 
CONECT      CAU    3 CAV  HAU  CAT 
CONECT      CAT    3 CAU  HAT  CAS 
CONECT      CAS    4 CAT 1HAS 2HAS  CAR 
CONECT      CAR    4 CAS 1HAR 2HAR  CBI 
CONECT      CBI    4 CAR 1HBI 2HBI  CBT 
CONECT      CBT    4 CBI 1HBT 2HBT  CBW 
CONECT      CBW    4 CBT 1HBW 2HBW  CBY 
CONECT      CBY    4 CBW 1HBY 2HBY 3HBY 
CONECT      HBR    1 OBR 
CONECT     1HBQ    1 CBQ 
CONECT     2HBQ    1 CBQ 
CONECT      HBP    1 CBP 
CONECT      HBG    1 OBG 
CONECT     1HBO    1 CBO 
CONECT     2HBO    1 CBO 
xxCONECT      HBF    1 OBF 
CONECT     1HBK    1 CBK 
CONECT     2HBK    1 CBK 
CONECT      HBE    1 CBE 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT      HAU    1 CAU 
CONECT      HAT    1 CAT 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HBI    1 CBI 
CONECT     2HBI    1 CBI 
CONECT     1HBT    1 CBT 
CONECT     2HBT    1 CBT 
CONECT     1HBW    1 CBW 
CONECT     2HBW    1 CBW 
CONECT     1HBY    1 CBY 
CONECT     2HBY    1 CBY 
CONECT     3HBY    1 CBY 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT      HAL    1 CAL 
CONECT      HAM    1 CAM 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HBH    1 CBH 
CONECT     2HBH    1 CBH 
CONECT     1HBS    1 CBS 
CONECT     2HBS    1 CBS 
CONECT     1HBV    1 CBV 
CONECT     2HBV    1 CBV 
CONECT     1HBX    1 CBX 
CONECT     2HBX    1 CBX 
CONECT     3HBX    1 CBX 
END
HET    DR9            126
HETSYN     DR9 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)
HETSYN   2 DR9 PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)
HETSYN   3 DR9 -OCTADEC-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 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C20  C8   O7   H7  
CONECT      O7     2 C7   C1* 
CONECT      C1*    4 O7   C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  N3*  C4*  H3* 
CONECT      N3*    3 C3*  C7*  C8* 
CONECT      C7*    4 N3* 1H7* 2H7* 3H7* 
CONECT      C8*    4 N3* 1H8* 2H8* 3H8* 
CONECT      O5*    2 C1*  C5* 
CONECT      C5*    4 O5*  C6*  C4*  H5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4*  C31 
CONECT      C31    4 O4*  C32  O11  H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  O16  C35  H33 
CONECT      O16    2 C33 6HO1 
CONECT      O11    2 C31  C34 
CONECT      C34    4 O11  C36  C35  H34 
CONECT      C36    4 C34 1H36 2H36 3H36 
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 1H41 2H41 3H41 
CONECT      C38    4 C37  C40 1H38 2H38 
CONECT      C40    4 C38  C42 1H40 2H40 
CONECT      C42    3 C39  C40  O15 
CONECT      O15    1 C42 
CONECT      HO4    1 O4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO6    1 O6  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      HO0    1 O10 
CONECT      HO9    1 O9  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     3H7*    1 C7* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     3H8*    1 C8* 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     6HO1    1 O16 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    DRA            106
HETNAM     DRA 11-DEOXY-BETA-RHODOMYCIN
FORMUL      DRA    C40 H51 N1 O14

RESIDUE   DRB    116
CONECT     RU      6 N2   N13  N14  N25  N26  N37 
CONECT      N2     3RU    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    3RU    C8   C12 
CONECT      N14    3RU    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    3RU    C20  C24 
CONECT      N26    3RU    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    3RU    C32  C36 
CONECT      C38    4 C17 3H38 2H38 1H38 
CONECT      C39    4 C22  C40 2H39 1H39 
CONECT      C40    4 C39  C41 2H40 1H40 
CONECT      C41    4 C40  C42 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    4 C42  C44 2H43 1H43 
CONECT      C44    4 C43  C45 2H44 1H44 
CONECT      C45    4 C44  C46 2H45 1H45 
CONECT      C46    4 C45  C48 2H46 1H46 
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 2H51 1H51 
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 2H55 1H55 
CONECT      C56    4 C55  C57  C59  H56 
CONECT      C57    4 C50  C56 2H57 1H57 
CONECT      C58    4 C50  C54 2H58 1H58 
CONECT      C59    4 C52  C56 2H59 1H59 
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     3H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H38    1 C38 
CONECT     2H39    1 C39 
CONECT     1H39    1 C39 
CONECT     2H40    1 C40 
CONECT     1H40    1 C40 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT     2H43    1 C43 
CONECT     1H43    1 C43 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     2H45    1 C45 
CONECT     1H45    1 C45 
CONECT     2H46    1 C46 
CONECT     1H46    1 C46 
CONECT      H49    1 N49 
CONECT      H50    1 C50 
CONECT     2H51    1 C51 
CONECT     1H51    1 C51 
CONECT      H52    1 C52 
CONECT      H53    1 C53 
CONECT      H54    1 C54 
CONECT     2H55    1 C55 
CONECT     1H55    1 C55 
CONECT      H56    1 C56 
CONECT     2H57    1 C57 
CONECT     1H57    1 C57 
CONECT     2H58    1 C58 
CONECT     1H58    1 C58 
CONECT     2H59    1 C59 
CONECT     1H59    1 C59 
END
HET    DRB            116
HETNAM     DRB DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-
HETNAM   2 DRB C9-ADAMANTANE RUTHENIUM (II)
FORMUL      DRB    C50 H57 N7 O1 RU1 2+

RESIDUE   DRC     48
CONECT      O24    2 C21  C23 
CONECT      C20    4 C21  N19 1H20 2H20 
CONECT      C21    4 O24  C20 1H21 2H21 
CONECT      C22    4 C23  N19 1H22 2H22 
CONECT      C23    4 O24  C22 1H23 2H23 
CONECT      N19    3 C20  C22  C18 
CONECT      C18    4 N19  C17 1H18 2H18 
CONECT      C17    4 C18  N16 1H17 2H17 
CONECT      N16    3 C17  C15  H16 
CONECT      C15    3 N16  O15  C4  
CONECT      O15    1 C15 
CONECT      N9     3 C9  1HN9 2HN9 
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      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT      H16    1 N16 
END
HET    DRC             48
HETNAM     DRC 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-
HETNAM   2 DRC ACRIDINECARBOXAMIDE
FORMUL      DRC    C20 H22 N4 O2

RESIDUE   DRE     44
CONECT      NAA    31HAA 2HAA  CAB 
CONECT      CAB    4 NAA 1HAB 2HAB  CAC 
CONECT      CAC    4 CAB 1HAC 2HAC  CAD 
CONECT      CAD    4 CAC 1HAD 2HAD  CAE 
CONECT      CAE    4 CAD 1HAE 2HAE  CAF 
CONECT      CAF    4 CAE 1HAF 2HAF  CAG 
CONECT      CAG    4 CAF 1HAG 2HAG  NAH 
CONECT      NAH    3 CAG  HAH  CAI 
CONECT      CAI    4 NAH 1HAI 2HAI  CAJ 
CONECT      CAJ    4 CAI 1HAJ 2HAJ  CAK 
CONECT      CAK    4 CAJ 1HAK 2HAK  CAL 
CONECT      CAL    4 CAK 1HAL 2HAL  CAM 
CONECT      CAM    4 CAL 1HAM 2HAM  CAN 
CONECT      CAN    4 CAM 1HAN 2HAN  NAO 
CONECT      NAO    3 CAN 1HAO 2HAO 
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT      HAH    1 NAH 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAO    1 NAO 
CONECT     2HAO    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 H45  C44 
CONECT      C44    3 O45  O55  C41 
CONECT      O55    1 C44 
CONECT      C41    4 C44  H41  O46  C40 
CONECT      O46    2 C41  C48 
CONECT      C48    4 O46 1H48 2H48  C49 
CONECT      C49    4 C48 1H49 2H49 3H49 
CONECT      C40    4 C41 1H40 2H40  C33 
CONECT      C33    3 C40  C34  C32 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C34  H35  C30 
CONECT      C30    3 C35  O27  C31 
CONECT      O27    2 C30  C24 
CONECT      C24    4 O27 1H24 2H24  C23 
CONECT      C23    4 C24 1H23 2H23  N22 
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   H2   C1  
CONECT      C1     3 C2   H1   C6  
CONECT      C6     3 C1   H6   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C15    3 C16  H15  C14 
CONECT      C14    3 C15  H14  C13 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C31    3 C30  H31  C32 
CONECT      C32    3 C33  C31  H32 
CONECT      H45    1 O45 
CONECT      H41    1 C41 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    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]
HETNAM   2 DRF PHENYL}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  1HC5 2HC5 
CONECT      C6     4 C5   C11 1HC6 2HC6 
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 CH10 
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  1HN3 2HN3 
CONECT      HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT     CH10    1 C10 
CONECT     1HN3    1 N3  
CONECT     2HN3    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 1HAB 2HAB 3HAB 
CONECT      CAO    4 CAB  CBG 1HAO 2HAO 
CONECT      CBG    4 CAO  OAX  CAC  CAZ 
CONECT      CAZ    3 CBG  OAD  OAE 
CONECT      OAE    2 CAZ HOAE 
CONECT      OAD    1 CAZ 
CONECT      CAC    4 CBG 1HAC 2HAC 3HAC 
CONECT      OAX    2 CBG  CBB 
CONECT      CBB    3 OAX  CAJ  CAK 
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 1HAT 2HAT 
CONECT      CAV    4 CAT  NBF 1HAV 2HAV 
CONECT      NBF    3 CAV  CBC  CAU 
CONECT      CAU    4 NBF  CAS 1HAU 2HAU 
CONECT      CAS    4 CAU  CAR 1HAS 2HAS 
CONECT      CAR    4 CAS  CAQ 1HAR 2HAR 
CONECT      CAQ    4 CAR  CAP 1HAQ 2HAQ 
CONECT      CAP    4 CAQ  CAN 1HAP 2HAP 
CONECT      CAN    4 CAP  CAA 1HAN 2HAN 
CONECT      CAA    4 CAN 1HAA 2HAA 3HAA 
CONECT      CBC    3 NBF  NAW  OAY 
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     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
xxCONECT     HOAE    1 OAE 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT      HAK    1 CAK 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
CONECT      HAH    1 CAH 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    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}
HETNAM   2 DRH PHENOXY)-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  1H2  2H2  
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  1H4  2H4  3H4  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H4     1 CME 
CONECT     2H4     1 CME 
CONECT     3H4     1 CME 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    DRI             25
HETSYN     DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-MANNOSE
HETNAM     DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOSE
FORMUL      DRI    C7 H14 O4

RESIDUE   DRJ     69
CONECT      CAB    4 CAO 1HAB 2HAB 3HAB 
CONECT      CAO    4 CAB  CBG 1HAO 2HAO 
CONECT      CBG    4 CAO  OAX  CAC  CAZ 
CONECT      CAZ    3 CBG  OAD  OAE 
CONECT      OAE    2 CAZ HOAE 
CONECT      OAD    1 CAZ 
CONECT      CAC    4 CBG 1HAC 2HAC 3HAC 
CONECT      OAX    2 CBG  CBB 
CONECT      CBB    3 OAX  CAJ  CAK 
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 1HAT 2HAT 
CONECT      CAV    4 CAT  NBF 1HAV 2HAV 
CONECT      NBF    3 CAV  CBC  CAU 
CONECT      CAU    4 NBF  CAS 1HAU 2HAU 
CONECT      CAS    4 CAU  CAR 1HAS 2HAS 
CONECT      CAR    4 CAS  CAQ 1HAR 2HAR 
CONECT      CAQ    4 CAR  CAP 1HAQ 2HAQ 
CONECT      CAP    4 CAQ  CAN 1HAP 2HAP 
CONECT      CAN    4 CAP  CAA 1HAN 2HAN 
CONECT      CAA    4 CAN 1HAA 2HAA 3HAA 
CONECT      CBC    3 NBF  NAW  OAY 
CONECT      OAY    2 CBC  CBE 
CONECT      CBE    3 OAY  CBD  CAM 
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     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
xxCONECT     HOAE    1 OAE 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT      HAK    1 CAK 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
CONECT      HAH    1 CAH 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    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}
HETNAM   2 DRJ PHENOXY)-2-METHYLBUTANOIC ACID
FORMUL      DRJ    C27 H36 N2 O4

RESIDUE   DRM     34
CONECT      O2P    22HOP  P   
CONECT      P      4 O2P  O1P  O3P  C6* 
CONECT      O1P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      C6*    4 P   1H6* 2H6*  O5* 
CONECT      O5*    2 C6*  C5* 
CONECT      C5*    4 O5*  H5*  C4*  C1* 
CONECT      C4*    4 C5* 1H4* 2H4*  C3* 
CONECT      C3*    4 C4* 1H3* 2H3*  C2* 
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C1*    4 C5*  C2*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   H3   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H5*    1 C5* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    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)
HETNAM   2 DRM CYCLOPENTYL]OXY}METHYLPHOSPHONIC ACID
FORMUL      DRM    C10 H15 N2 O6 P1

RESIDUE   DRP     32
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
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* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   3HOP 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
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 3HAX 2HAX 1HAX 
CONECT      CAW    4 CAX  CAV 2HAW 1HAW 
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  CAI  CAR  HAS 
CONECT      CAR    4 CAS  CAQ 2HAR 1HAR 
CONECT      CAQ    4 CAR  CAO 2HAQ 1HAQ 
CONECT      CAO    4 CAQ  CAM  CAP  CAJ 
CONECT      CAP    4 CAO 3HAP 2HAP 1HAP 
CONECT      CAM    4 CAO  CAL  OAN  HAM 
CONECT      OAN    2 CAM HOAN 
CONECT      CAL    4 CAM  CAK 2HAL 1HAL 
CONECT      CAK    4 CAL  CAJ 2HAK 1HAK 
CONECT      CAJ    4 CAO  CAK  CAI  HAJ 
CONECT      CAI    4 CAS  CAJ  CAH  HAI 
CONECT      CAH    4 CAI  CAG 2HAH 1HAH 
CONECT      CAG    4 CAH  CAF 2HAG 1HAG 
CONECT      CAF    3 CAT  CAG  CAE 
CONECT      CAE    3 CAF  CAA  HAE 
CONECT      CAA    3 CAC  CAE  OAB 
CONECT      OAB    2 CAA HOAB 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     3HAX    1 CAX 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT      HAV    1 CAV 
CONECT      HAU    1 CAU 
CONECT      HAD    1 CAD 
CONECT      HAS    1 CAS 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     3HAP    1 CAP 
CONECT      HAM    1 CAM 
CONECT     HOAN    1 OAN 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT      HAJ    1 CAJ 
CONECT      HAI    1 CAI 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAG    1 CAG 
CONECT     2HAG    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,
HETNAM   2 DRQ 3,5(10)-TRIENE-3,17-DIOL
FORMUL      DRQ    C22 H30 O2

RESIDUE   DRT     36
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    DRT             36
HETNAM     DRT 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE
FORMUL      DRT    C10 H15 N2 O8 P1

RESIDUE   DRU     50
CONECT     RU      5 N2   N13  N26  N37  ND1 
CONECT      N2     3RU    C3   C7  
CONECT      C3     3 N2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 N2   C6   C8  
CONECT      C8     3 C7   C9   N13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  N13 1H12 
CONECT      N13    3RU    C8   C12 
CONECT      N26    3RU    C27  C31 
CONECT      C27    3 N26  C28 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 N26  C30  C32 
CONECT      C32    3 C31  C33  N37 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C34  C36 1H35 
CONECT      C36    3 C35  N37 1H36 
CONECT      N37    3RU    C32  C36 
CONECT      CG     3 CD2  ND1 1HG  
CONECT      CD2    3 CG   NE2 1HD2 
CONECT      ND1    3RU    CG   CE1 
CONECT      CE1    3 ND1  NE2 1HE1 
CONECT      NE2    3 CD2  CE1 1HE2 
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H6     1 C6  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H30    1 C30 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
CONECT     1H36    1 C36 
CONECT     1HE1    1 CE1 
CONECT     1HE2    1 NE2 
CONECT     1HD2    1 CD2 
CONECT     1HG     1 CG  
END
HET    DRU             50
HETNAM     DRU DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)
FORMUL      DRU    C23 H20 N6 RU1 2+

RESIDUE   DRX     43
CONECT      CAO    3 CAN  CAZ  CAP 
CONECT      CAP    3 CAO  CAQ  HAP 
CONECT      CAQ    3 CAP  CBB CLR  
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  CAL  PAD  HAM 
CONECT      PAD    4 CAM  OAE  OAB  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  CAJ  CAV 
CONECT      CAV    3 CAW  CAU  HAV 
CONECT      CAU    3 CAV  CAH  CAT 
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 
CONECT     HOAB    1 OAB 
CONECT     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-
HETNAM   2 DRX NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID
FORMUL      DRX    C20 H15 N1 O4 CL1 P1 S1

RESIDUE   DRZ     24
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4* OH4* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    3 C2*  O1   H1* 
CONECT      O1     1 C1* 
CONECT      O3*    2 C3*  H3T 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     OH4*    1 O4* 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    DRZ             24
HETNAM     DRZ 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE
FORMUL      DRZ    C5 H11 O7 P1

RESIDUE   DSA     60
CONECT      C20    3 C19  C21  C25 
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 C16  C19  N17 
CONECT      C19    3 C20  C18  H19 
CONECT      C16    3 C18  N12  O16 
CONECT      C6     3 C5   C7   O6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   N12 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      C10    4 C11  C13  C9   H10 
CONECT      C13    4 C10 1H13 2H13 3H13 
CONECT      C9     3 C8   C10  C4  
CONECT      C26    4 O22 1H26 2H26 3H26 
CONECT      C27    4 O23 1H27 2H27 3H27 
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      C14    3 C2   O14  O15 
CONECT      C28    4 O24 1H28 2H28 3H28 
CONECT      C15    4 O15 1H15 2H15 3H15 
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      H17    1 N17 
CONECT      H7     1 C7  
CONECT      H6     1 O6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H3     1 C3  
CONECT      H1     1 N1  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    DSA             60
HETSYN     DSA (+)DUOCARMYCIN SA
HETNAM     DSA 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-
HETNAM   2 DSA CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-
HETNAM   3 DSA CARBOXYLIC 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  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      O1     2 C1  1H1  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   O11  O12 
CONECT      O11    2 C10 1H11 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 O11 
CONECT     1H1     1 O1  
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  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    DSC             41
HETNAM     DSC DODECANESULFONATE ION
FORMUL      DSC    C12 H25 O3 S1 1-

RESIDUE   DSD     36
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8   N7   H7  
CONECT      C8     4 C7   C9   N8   H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
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  1HN8 2HN8 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN7    1 N7  
CONECT      HXT    1 OXT 
CONECT     1HN8    1 N8  
CONECT     2HN8    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   HN  
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  1HB  2HB  
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      OG     2 CB   HOG 
CONECT      HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT      HOG    1 OG  
END
HET    DSE             17
HETNAM     DSE N-METHYL-D-SERINE
FORMUL      DSE    C4 H9 N1 O3

RESIDUE   DSG     17
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   OD1  ND2 
CONECT      OD1    1 CG  
CONECT      ND2    3 CG  1HD2 2HD2 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD2    1 ND2 
CONECT     2HD2    1 ND2 
END
HET    DSG             17
HETNAM     DSG D-ASPARAGINE
FORMUL      DSG    C4 H8 N2 O3

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 1H11 2H11 
CONECT      C10    4 C11  C13  C9   H10 
CONECT      C13    4 C10 1H13 2H13 3H13 
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 1H15 2H15 3H15 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H19    1 C19 
CONECT      H17    1 N17 
CONECT      H7     1 C7  
CONECT      H6     1 O6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H3     1 C3  
CONECT      H1     1 N1  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    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-
HETNAM   2 DSI TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID
HETNAM   3 DSI METHYL ESTER
FORMUL      DSI    C22 H19 N3 O4

RESIDUE   DSN     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      OXT    2 C    HXT 
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   HOG 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HOG    1 OG  
END
HET    DSN             14
HETNAM     DSN D-SERINE
FORMUL      DSN    C3 H7 N1 O3

RESIDUE   DSO     83
CONECT      C1     4 C2   C5  1H1C 2H1C 
CONECT      C2     4 C1   C3   C4   H2C 
CONECT      C3     4 C2   C8  1H3C 2H3C 
CONECT      C4     4 C2   C9  1H4C 2H4C 
CONECT      C5     4 C1   C6   C7   H5C 
CONECT      C6     4 C5   C8  1H6C 2H6C 
CONECT      C7     4 C5   C9  1H7C 2H7C 
CONECT      C8     4 C3   C6   C10  H8C 
CONECT      C9     4 C4   C7   C10  C24 
CONECT      C10    4 C8   C9  1H10 2H10 
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 1H22 2H22 3H22 
CONECT      C23    4 N21 1H23 2H23 3H23 
CONECT      C24    3 C9   N25  O38 
CONECT      N25    3 C24  C26  H25 
CONECT      C26    4 N25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  N34 1H33 2H33 
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     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H18    1 C18 
CONECT      H34    1 N34 
CONECT      H25    1 N25 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H2C    1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H8C    1 C8  
CONECT      H5C    1 C5  
END
HET    DSO             83
HETNAM     DSO ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-
HETNAM   2 DSO NAPHTHALENE-1-SULFONYLAMINO-OCTYL-AMIDE
FORMUL      DSO    C31 H45 N3 O3 S1

RESIDUE   DSP     16
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HOD    1 OD2 
xxCONECT      HXT    1 OXT 
END
HET    DSP             16
HETNAM     DSP D-ASPARTIC ACID
FORMUL      DSP    C4 H7 N1 O4

RESIDUE   DSR     22
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  3H6  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      H4S    1 S4  
END
HET    DSR             22
HETNAM     DSR 2,6-DIDEOXY-4-THIO-BETA-D-ALLOSEPYRANOSIDE
FORMUL      DSR    C6 H12 O3 S1

RESIDUE   DSS     14
CONECT      S      3 O    C1   C2  
CONECT      O      1 S   
CONECT      C1     4 S   1H1  2H1  3H1  
CONECT      C2     4 S    S3  1H2  2H2  
CONECT      S3     2 C2   C4  
CONECT      C4     4 S3  1H4  2H4  3H4  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    DSS             14
HETNAM     DSS METHYL METHYLSULFINYLMETHYL SULFIDE
FORMUL      DSS    C3 H8 O1 S2

RESIDUE   DST     28
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 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13  C14  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
xxCONECT      HO8    1 O8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H12    1 C12 
END
HET    DST             28
HETNAM     DST DIMETHYLALLYL S-THIOLODIPHOSPHATE
FORMUL      DST    C5 H14 O6 P2 S1

RESIDUE   DSU     74
CONECT      O1N    1 C1N 
CONECT      C1N    3 O1N  C2N  O6* 
CONECT      C2N    4 C1N  C3N 1H2N 2H2N 
CONECT      C3N    4 C2N  C4N 1H3N 2H3N 
CONECT      C4N    4 C3N  C5N 1H4N 2H4N 
CONECT      C5N    4 C4N  C6N 1H5N 2H5N 
CONECT      C6N    4 C5N  C7N 1H6N 2H6N 
CONECT      C7N    4 C6N  C8N 1H7N 2H7N 
CONECT      C8N    4 C7N  C9N 1H8N 2H8N 
CONECT      C9N    4 C8N  C10 1H9N 2H9N 
CONECT      C10    4 C9N 1H10 2H10 3H10 
CONECT      O6*    2 C1N  C6* 
CONECT      C6*    4 O6*  C5* 1H6* 2H6* 
CONECT      C5*    4 C6*  O2*  C4*  H5* 
CONECT      O2*    2 C5*  C2* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  H7  
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H6  
CONECT      C2*    4 O2*  C3*  C1*  O1  
CONECT      C1*    4 C2*  O1* 1H1* 2H1* 
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  1H6  2H6  3H6  
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9N    1 C9N 
CONECT     2H9N    1 C9N 
CONECT     1H8N    1 C8N 
CONECT     2H8N    1 C8N 
CONECT     1H7N    1 C7N 
CONECT     2H7N    1 C7N 
CONECT     1H6N    1 C6N 
CONECT     2H6N    1 C6N 
CONECT     1H5N    1 C5N 
CONECT     2H5N    1 C5N 
CONECT     1H4N    1 C4N 
CONECT     2H4N    1 C4N 
CONECT     1H3N    1 C3N 
CONECT     2H3N    1 C3N 
CONECT     1H2N    1 C2N 
CONECT     2H2N    1 C2N 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H5*    1 C5* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT      H1*    1 O1* 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     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  
CONECT      H3*    1 C3* 
CONECT      H6     1 O3* 
CONECT      H4*    1 C4* 
CONECT      H7     1 O4* 
END
HET    DSU             74
HETNAM     DSU ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,
HETNAM   2 DSU 3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-
HETNAM   3 DSU PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE
FORMUL      DSU    C22 H40 O12

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 1H10 2H10 
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 1H17 2H17 3H17 
CONECT      N18    3 C13  C19  HN8 
CONECT      C19    3 N18  C21  O20 
CONECT      O20    1 C19 
CONECT      C21    4 C19  C22  C27  H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C27    4 C21  C28  C35  H27 
CONECT      C28    4 C27  S29 1H28 2H28 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H13    1 C13 
CONECT      HN6    1 N16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      HN8    1 N18 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    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   1HM1 2HM1 3HM1 
CONECT      CM2    4 N   1HM2 2HM2 3HM2 
CONECT      S      4 C2   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    2 S   2HOS 
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     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     2HOS    1 O2S 
END
HET    DSY             30
HETNAM     DSY 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID
FORMUL      DSY    C12 H13 N1 O3 S1

RESIDUE   DT1     50
CONECT      O3     1 S1  
CONECT      S1     4 O3   O2   N6   C16 
CONECT      O2     1 S1  
CONECT      N6     3 S1  1H6N 2H6N 
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  1H20 2H20 
CONECT      O1     2 C7   C20 
CONECT      C1     4 C20  C2   C6   H1  
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3  1H4C 2H4C  C5  
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C1   C5  1H6C 2H6C 
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H18    1 C18 
CONECT      H5     1 N5  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
END
HET    DT1             50
HETNAM     DT1 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]
HETNAM   2 DT1 PYRIMIDIN-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  1H6N 2H6N 
CONECT      C16    3 S1   C15  C17 
CONECT      C15    3 C16  H15  C14 
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  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C1   C5  1H6C 2H6C 
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H18    1 C18 
CONECT      H5     1 N5  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H7     1 N7  
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
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 C1   C3   O3   H2  
CONECT      O2     2 C3   HO2 
CONECT      C3     4 C2   O2   C4   H3  
CONECT      O3     2 C2   HO3 
CONECT      C4     4 C3   S2  1H4  2H4  
CONECT      S2     4 C4   O4   O5   O6  
CONECT      O4     1 S2  
CONECT      O5     1 S2  
CONECT      O6     1 S2  
CONECT      C1     4 C2   S1  1H1  2H1  
CONECT      S1     2 C1   HS1 
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HS1    1 S1  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
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  1H6N 2H6N 
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  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   N8   C5   H4  
CONECT      N8     3 C4  1H8N 2H8N 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C1   C5  1H6C 2H6C 
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H18    1 C18 
CONECT      H5     1 N5  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H7     1 N7  
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H4     1 C4  
CONECT     1H8N    1 N8  
CONECT     2H8N    1 N8  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
END
HET    DT4             50
HETNAM     DT4 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]
HETNAM   2 DT4 PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
FORMUL      DT4    C17 H22 N8 O2 S1

RESIDUE   DT5     47
CONECT      N6     3 H7   S1   H6  
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  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C1   C5  1H6C 2H6C 
CONECT      H6     1 N6  
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H18    1 C18 
CONECT      H5     1 N5  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H7     1 N6  
END
HET    DT5             47
HETNAM     DT5 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-
HETNAM   2 DT5 7-YL]AMINO}BENZENESULFONAMIDE
FORMUL      DT5    C17 H20 N6 O3 S1

RESIDUE   DT6     35
CONECT      C1     4 C2   O5  1H1  2H1  
CONECT      C2     4 C1   N2   C3   H2  
CONECT      N2     3 C2   C7   HN2 
CONECT      N3     3 C9   C4   HN3 
CONECT      C7     3 N2   O7   C8  
CONECT      O7     1 C7  
CONECT      O8     1 C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     3 N3   O8   C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 N3   C3   C5   H4  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    DT6             35
HETSYN     DT6 2,4-DIACETAMIDO-2,4-DIDEOXY-BETA-D-GLUCOSE
HETNAM     DT6 2,4-BIS(ACETYLAMINO)-1,5-ANHYDRO-2,4-DIDEOXY-D-GLUCITOL
FORMUL      DT6    C10 H18 N2 O5

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  1HCT 2HCT 3HCT 
CONECT      CE     4 CR   CD  1HCE 2HCE 
CONECT      CD     4 CE   CG  1HCD 2HCD 
CONECT      CG     4 CD   CB  1HCG 2HCG 
CONECT      CB     4 CG   CA  1HCB 2HCB 
CONECT      CA     4 CB   C   1HCA 2HCA 
CONECT      C      3 CA   OI1  OI2 
CONECT      OI1    1 C   
CONECT      OI2    2 C   HOI2 
xxCONECT     HOI2    1 OI2 
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT      HCR    1 CR  
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      HCS    1 CS  
CONECT     1HCT    1 CT  
CONECT     2HCT    1 CT  
CONECT     3HCT    1 CT  
END
HET    DTB             33
HETSYN     DTB D-DETHIOBIOTIN
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 1H15 2H15 
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      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      HC5    1 C5  
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HC7    1 C7  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
END
HET    DTC             37
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      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT      H41    1 C4  
CONECT      H42    1 C4  
CONECT      H31    1 C3  
CONECT      H21    1 C2  
END
HET    DTD             16
HETNAM     DTD DITHIANE DIOL
FORMUL      DTD    C4 H8 O2 S2

RESIDUE   DTF     94
CONECT      CBR    3 CAU  CBP  CBQ 
CONECT      CAU    3 CBR  CAL 1HAU 
CONECT      CAL    3 CAU  CAK 1HAL 
CONECT      CAK    3 CAL  CAS 1HAK 
CONECT      CAS    3 CAK  CBQ 1HAS 
CONECT      CBQ    3 CBR  CAS  CAT 
CONECT      CAT    3 CBQ  CAM 1HAT 
CONECT      CAM    3 CAT  CAP 1HAM 
CONECT      CAP    3 CAM  CBP 1HAP 
CONECT      CBP    3 CBR  CAP  CBE 
CONECT      CBE    4 CBP  CBT 1HBE 2HBE 
CONECT      CBT    4 CBE  CAY 1HBT  CBB 
CONECT      CAY    4 CBT  CAI 1HAY 2HAY 
CONECT      CAI    3 CAY  CAJ 1HAI 
CONECT      CAJ    3 CAI  CBS 1HAJ 
CONECT      CBB    4 CBT 1HBB 2HBB  NBG 
CONECT      NBG    3 CBB  HAA  C   
CONECT      C      3 NBG  CA   O   
CONECT      O      1 C   
CONECT      CA     4 C    CB  1HA   N   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   ND2  OD1 
CONECT      OD1    1 CG  
CONECT      ND2    3 CG   HAE  HAD 
CONECT      N      3 CA   HAB  CBM 
CONECT      CBM    3 N    OAE  CBV 
CONECT      OAE    1 CBM 
CONECT      CBV    4 CBM  NBI  CAZ  CBA 
CONECT      CAZ    4 CBV 1HAZ 2HAZ  CAW 
CONECT      CAW    4 CAZ 1HAW 2HAW  CAV 
CONECT      CAV    4 CAW 1HAV 2HAV  CAX 
CONECT      CAX    4 CAV 1HAX 2HAX  CBA 
CONECT      CBA    4 CBV  CAX 1HBA 2HBA 
CONECT      NBI    3 CBV  HAC  CBK 
CONECT      CBK    3 NBI  OAC  CBC 
CONECT      OAC    1 CBK 
CONECT      CBC    4 CBK 1HBC 2HBC  CBS 
CONECT      CBS    4 CAJ  CBC 1HBS  CBO 
CONECT      CBO    3 CBS  CAQ  CAR 
CONECT      CAR    3 CBO  CAO 1HAR 
CONECT      CAO    3 CAR  CBN 1HAO 
CONECT      CAQ    3 CBO 1HAQ  CAN 
CONECT      CAN    3 CAQ 1HAN  CBN 
CONECT      CBN    3 CAO  CAN  CBF 
CONECT      CBF    4 CBN 1HBF 2HBF  PBW 
CONECT      PBW    4 CBF  OAG  OAH  OAF 
CONECT      OAG    1 PBW 
CONECT      OAH    2 PBW  HAH 
CONECT      OAF    2 PBW  HAF 
CONECT      HAE    1 ND2 
CONECT      HAD    1 ND2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT      HAB    1 N   
CONECT      HAC    1 NBI 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HBS    1 CBS 
CONECT     1HAJ    1 CAJ 
CONECT     1HAI    1 CAI 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     1HBT    1 CBT 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT      HAA    1 NBG 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     1HAP    1 CAP 
CONECT     1HAM    1 CAM 
CONECT     1HAT    1 CAT 
CONECT     1HAS    1 CAS 
CONECT     1HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     1HAU    1 CAU 
CONECT     1HAQ    1 CAQ 
CONECT     1HAN    1 CAN 
CONECT     1HAO    1 CAO 
CONECT     1HAR    1 CAR 
CONECT     1HBF    1 CBF 
CONECT     2HBF    1 CBF 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
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-
HETNAM   2 DTF NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19-
HETNAM   3 DTF TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID
FORMUL      DTF    C37 H45 N4 O7 P1

RESIDUE   DTG     20
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      CB     4 CA   CG1  CG2  CG3 
CONECT      CG1    4 CB  1H1  2H1  3H1  
CONECT      CG2    4 CB  1H2  2H2  3H2  
CONECT      CG3    4 CB  1H3  2H3  3H3  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1H1     1 CG1 
CONECT     2H1     1 CG1 
CONECT     3H1     1 CG1 
CONECT     1H2     1 CG2 
CONECT     2H2     1 CG2 
CONECT     3H2     1 CG2 
CONECT     1H3     1 CG3 
CONECT     2H3     1 CG3 
CONECT     3H3     1 CG3 
xxCONECT      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  1HG2 2HG2 3HG2 
CONECT      OG1    2 CB   HOG 
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     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT      HOG    1 OG1 
xxCONECT      HXT    1 OXT 
END
HET    DTH             17
HETNAM     DTH D-THREONINE
FORMUL      DTH    C4 H9 N1 O3

RESIDUE   DTI     15
CONECT      N10    3 C11  C5   C9  
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  1H1  2H1  3H1  
CONECT      C5     4 N10 1H5  2H5  3H5  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    DTI             15
HETNAM     DTI 3,4-DIMETHYLTHIAZOLIUM ION
FORMUL      DTI    C5 H8 N1 S1 1+

RESIDUE   DTL     18
CONECT      C1     4 O1   C2  1H1C 2H1C 
CONECT      C2     4 C1   O2   C3   H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4  1H4C 2H4C 
CONECT      O1     2 C1   H1  
CONECT      O2     2 C2   HA  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   H4  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H1     1 O1  
CONECT      H2     1 C2  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H4     1 O4  
END
HET    DTL             18
HETNAM     DTL D-TREITOL
FORMUL      DTL    C4 H10 O4

RESIDUE   DTM     49
CONECT      C2*    3 N1*  N2*  N3* 
CONECT      C4*    3 C4A  N3*  N4* 
CONECT      C4A    3 C4*  C5*  C8A 
CONECT      C5*    3 C4A  C6*  H5* 
CONECT      C6*    3 C5*  C7*  N9* 
CONECT      C7*    3 C6*  N8*  H7* 
CONECT      C8A    3 C4A  N1*  N8* 
CONECT      C9*    4 C1'  N9* 1HC9 2HC9 
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' 1H31 2H31 3H31 
CONECT      C41    4 O4' 1H41 2H41 3H41 
CONECT      C51    4 O5' 1H51 2H51 3H51 
CONECT      CN*    4 N9* 1HCN 2HCN 3HCN 
CONECT      N1*    2 C2*  C8A 
CONECT      N2*    3 C2* 1HN2 2HN2 
CONECT      N3*    2 C2*  C4* 
CONECT      N4*    3 C4* 1HN4 2HN4 
CONECT      N8*    2 C7*  C8A 
CONECT      N9*    3 C6*  C9*  CN* 
CONECT      O3'    2 C3'  C31 
CONECT      O4'    2 C4'  C41 
CONECT      O5'    2 C5'  C51 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1HCN    1 CN* 
CONECT     2HCN    1 CN* 
CONECT     3HCN    1 CN* 
CONECT     1HC9    1 C9* 
CONECT     2HC9    1 C9* 
CONECT     1HN4    1 N4* 
CONECT     2HN4    1 N4* 
CONECT     1HN2    1 N2* 
CONECT     2HN2    1 N2* 
CONECT      H6'    1 C6' 
CONECT      H2'    1 C2' 
CONECT      H5*    1 C5* 
CONECT      H7*    1 C7* 
END
HET    DTM             49
HETNAM     DTM 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-
HETNAM   2 DTM METHYLAMINO]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  2H1  1H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2  1H2O 
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3  1H3O 
CONECT      C4     4 C3   S4  2H4  1H4  
CONECT      S4     2 C4   H4S 
CONECT      H1     1 O1  
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H2O    1 O2  
CONECT      H3     1 C3  
CONECT     1H3O    1 O3  
CONECT     2H4     1 C4  
CONECT     1H4     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 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1HN6 2HN6 
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 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
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  1H2  
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  1H7  
CONECT      C8     3 C7   C9   O26 
CONECT      C9     3 C8   C10  O31 
CONECT      C10    3 C5   C9  1H10 
CONECT      N12    3 C6   C14 1H12 
CONECT      C14    3 N12  C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17  O21 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18 1H19 
CONECT      O21    2 C16 1H21 
CONECT      O26    2 C8   C27 
CONECT      C27    4 O26 1H27 2H27 3H27 
CONECT      O31    2 C9   C32 
CONECT      C32    4 O31 1H32 2H32 3H32 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H7     1 C7  
CONECT     1H10    1 C10 
CONECT     1H2     1 C2  
CONECT     1H12    1 N12 
CONECT     1H19    1 C19 
CONECT     1H15    1 C15 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H21    1 O21 
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  1HB  2HB  
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     1HB     1 CB  
CONECT     2HB     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 
xxCONECT      HXT    1 OXT 
END
HET    DTR             27
HETNAM     DTR D-TRYPTOPHAN
FORMUL      DTR    C11 H12 N2 O2

RESIDUE   DTT     18
CONECT      S1     2 C1   HS1 
CONECT      C1     4 S1   C2  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   S4  1H4  2H4  
CONECT      S4     2 C4   HS2 
CONECT      HS1    1 S1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     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  1H1C 2H1C 
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  1H4C 2H4C 
CONECT      S4     2 C4   H4  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H2     1 C2  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H1     1 S1  
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  1H1C 2H1C 
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  1H4C 2H4C 
CONECT      S4     2 C4   H4  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H2     1 C2  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H1     1 S1  
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   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 1H21 2H21 
CONECT      C20    3 C22  C21  C17 
CONECT      C17    4 C20  C16  C13  H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C13    4 C17  C12  C18  C14 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C14    4 C13  C15  O14  C8  
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      O14    2 C14 OH14 
CONECT      C8     4 C14  C7   C9   HC8 
CONECT      C7     4 C8   C6  1HC7 2HC7 
CONECT      C9     4 C11  C8   C10  HC9 
CONECT      C10    4 C9   C1   C19  C5  
CONECT      C1     4 C10  C2  1HC1 2HC1 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C5     4 C10  C6   C4   HC5 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      C4     4 C5   C3  1HC4 2HC4 
CONECT      C3     4 C4   C2   O32  HC3 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      O32    2 C3  OH32 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     OH14    1 O14 
CONECT     OH32    1 O32 
END
HET    DTX             61
HETSYN     DTX 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-
HETSYN   2 DTX CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
HETNAM     DTX DIGITOXIGENIN
FORMUL      DTX    C23 H34 O4

RESIDUE   DTY     24
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  1HB  2HB  
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      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HH     1 OH  
xxCONECT      HXT    1 OXT 
END
HET    DTY             24
HETNAM     DTY D-TYROSINE
FORMUL      DTY    C9 H11 N1 O3

RESIDUE   DU      33
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    DU              33
HETNAM     DU  2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      DU     C9 H13 N2 O8 P1

RESIDUE   DUC     14
CONECT      N3     3 HN3  C2   C4  
CONECT      C2     3 N3   O2   N1  
CONECT      O2     1 C2  
CONECT      N1     3 C2   HN1  C6  
CONECT      C6     4 N1  1H6  2H6   C5  
CONECT      C5     4 C6  1H5  2H5   C4  
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      HN3    1 N3  
CONECT      HN1    1 N1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     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* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
END
HET    DUD             38
HETNAM     DUD DEOXYURIDINE-5'-DIPHOSPHATE
FORMUL      DUD    C9 H14 N2 O11 P2

RESIDUE   DUM      1
CONECT      X      0
END
HET    DUM              1
HETNAM     DUM DUMMY ATOMS
FORMUL      DUM    X1

RESIDUE   DUN     39
CONECT      N1     3 C6   C1*  C2  
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* 1H2* 2H2* 
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* 1H5* 2H5* 
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 
xxCONECT      H1A    1 O1A 
xxCONECT      H1B    1 O1B 
xxCONECT      H3B    1 O3B 
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      HA     1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H3A    1 N3A 
END
HET    DUN             39
HETSYN     DUN 2,4(1H,3H)-PYRIMIDINEDIONE, 1-[2-DEOXY-5-O-
HETSYN   2 DUN [HYDROXY(PHOSPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-
HETSYN   3 DUN 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 1H10 2H10 3H10 
CONECT      C11    4 C9   C10  C12  H11 
CONECT      C12    4 C11  N13 1H12 2H12 
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 1H25 2H25 3H25 
CONECT      O26    2 C20  C27 
CONECT      C27    4 O26 1H27 2H27 3H27 
CONECT      O28    2 C21  C29 
CONECT      C29    4 O28 1H29 2H29 3H29 
CONECT      O30    1 C14 
CONECT      O31    2 C6   H31 
CONECT      O32    1 C3  
CONECT      C33    4 C2  1H33 2H33 3H33 
CONECT      C34    3 C2   O35  O36 
CONECT      O35    1 C34 
CONECT      O36    2 C34  C37 
CONECT      C37    4 O36 1H37 2H37 3H37 
CONECT      H1     1 N1  
CONECT      H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H23    1 N23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H31    1 O31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    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-
HETNAM   2 DUO INDOLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-
HETNAM   3 DUO INDACENE-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   HN3  C2  
CONECT      C2     3 N3   N1   O2  
CONECT      O2     1 C2  
CONECT      N1     3 C6   C2   C1* 
CONECT      C1*    4 N1   C2*  H1*  O4* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  O3*  H1   C4* 
CONECT      O3*    2 C3*  H3* 
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 C3*  O4*  H4*  C5* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
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   H3A  PB  
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      H3*    1 O3* 
CONECT      H1     1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2A    1 O2A 
CONECT      H3A    1 N3A 
xxCONECT      H2B    1 O2B 
xxCONECT      H1G    1 O1G 
xxCONECT      H3G    1 O3G 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
END
HET    DUP             44
HETNAM     DUP 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE
FORMUL      DUP    C9 H16 N3 O13 P3

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* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
END
HET    DUR             28
HETNAM     DUR 2'-DEOXYURIDINE
FORMUL      DUR    C9 H12 N2 O5

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* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    DUT             43
HETNAM     DUT DEOXYURIDINE-5'-TRIPHOSPHATE
FORMUL      DUT    C9 H15 N2 O14 P3

RESIDUE   DUX     60
CONECT      F3'    1 C3' 
CONECT      C3'    4 F3'  C2'  C4'  H3' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
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' 1H5' 2H5' 
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     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H31    1 C31 
CONECT      H35    1 C35 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    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    DUX             60
HETSYN     DUX 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]
HETSYN   2 DUX TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE
HETNAM     DUX 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE
FORMUL      DUX    C28 H25 N2 O4 F1

RESIDUE   DVA     19
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
END
HET    DVA             19
HETNAM     DVA D-VALINE
FORMUL      DVA    C5 H11 N1 O2

RESIDUE   DVR     41
CONECT      S1     4 C2   O1A  O1B  HS1 
CONECT      C2     4 S1   C3  1HC2 2HC2 
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 1H12 2H12 
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     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HS1    1 S1  
xxCONECT      HXT    1 O4A 
CONECT      HN5    1 N5  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT      HE2    1 CE2 
CONECT      HCZ    1 CZ  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    DVR             41
HETNAM     DVR 3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-
HETNAM   2 DVR DIENYLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID
FORMUL      DVR    C16 H15 N3 O6 S1

RESIDUE   DVT     38
CONECT      O28    1 V10 
CONECT      V10    6 O28  O18  O15  O27  O2   O23 
CONECT      O18    2 V10  V3  
CONECT      O15    2 V10  V1  
CONECT      V1     6 O15  O5   O2   O4   O1   O3  
CONECT      O5     1 V1  
CONECT      O27    2 V10  V9  
CONECT      V9     6 O27  O2   O4   O8   O26  O24 
CONECT      O2     6 V10  V1   V9   V8   V2   V3  
CONECT      O4     2 V1   V9  
CONECT      O8     3 V9   V7   V2  
CONECT      O26    1 V9  
CONECT      O24    3 V9   V7   V8  
CONECT      V7     5 O8   O24  O11  O25  O21 
CONECT      O11    2 V7   V5  
CONECT      O25    1 V7  
CONECT      O21    2 V7   V6  
CONECT      V6     5 O21  O19  O22  O6   O20 
CONECT      O19    2 V6   V4  
CONECT      O22    1 V6  
CONECT      O6     2 V6   V5  
CONECT      V8     5 O2   O24  O20  O23  O17 
CONECT      O20    2 V6   V8  
CONECT      O23    2 V10  V8  
CONECT      O16    2 V5   V2  
CONECT      V5     6 O11  O6   O16  O14  O7   O13 
CONECT      O14    1 V5  
CONECT      O7     2 V5   V2  
CONECT      V2     6 O2   O8   O16  O7   O1   O9  
CONECT      O1     2 V1   V2  
CONECT      O17    3 V8   V4   V3  
CONECT      V4     5 O19  O17  O13  O12  O9  
CONECT      O13    2 V5   V4  
CONECT      O12    1 V4  
CONECT      O9     3 V2   V4   V3  
CONECT      V3     6 O18  O2   O17  O9   O3   O10 
CONECT      O3     2 V1   V3  
CONECT      O10    1 V3  
END
HET    DVT             38
HETNAM     DVT DECAVANADATE
FORMUL      DVT    O28 V10 6-

RESIDUE   DVV    153
CONECT      O71    2 H71  C70 
CONECT      C70    3 O71  O80  C69 
CONECT      O80    1 C70 
CONECT      C69    4 C70  H69  N68  C72 
CONECT      N68    3 C69  H68  C56 
CONECT      C56    3 N68  O57  C55 
CONECT      O57    1 C56 
CONECT      C55    4 C56  H55  N54  C58 
CONECT      N54    3 C55  H54  C45 
CONECT      C45    3 N54  O46  C44 
CONECT      O46    1 C45 
CONECT      C44    4 C45  H44  N43  C47 
CONECT      N43    3 C44  H43  C34 
CONECT      C34    3 N43  O35  C33 
CONECT      O35    1 C34 
CONECT      C33    4 C34  H33  N32  C36 
CONECT      N32    3 C33  H32  C26 
CONECT      C26    3 N32  O27  C25 
CONECT      O27    1 C26 
CONECT      C25    4 C26  H25  N24  C28 
CONECT      N24    3 C25  H24  C12 
CONECT      C12    3 N24  O13  C11 
CONECT      O13    1 C12 
CONECT      C11    4 C12  H11  N10  C14 
CONECT      N10    3 C11  H10  C4  
CONECT      C4     3 N10  O5   C3  
CONECT      O5     1 C4  
CONECT      C3     4 C4   H3   N2   C6  
CONECT      N2     3 C3   HN2  C1  
CONECT      C1     4 N2  1H1  2H1  3H1  
CONECT      C6     4 C3  1H6  2H6   C7  
CONECT      C7     4 C6   H7   C8   C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C14    4 C11  H14  O15  C16 
CONECT      O15    2 C14  H15 
CONECT      C16    3 C14  C18  C17 
CONECT      C18    3 C16  H18  C20 
CONECT      C20    3 C18  H20  C21 
CONECT      C21    3 C20  O22  C19 
CONECT      O22    2 C21  C40 
CONECT      C40    3 O22  C38  C41 
CONECT      C38    3 C40  H38  C36 
CONECT      C36    3 C33  C38  C37 
CONECT      C37    3 C36  H37  C39 
CONECT      C39    3 C37  O66  C41 
CONECT      O66    2 C39  C65 
CONECT      C65    3 O66  C63  C64 
CONECT      C63    3 C65  H63  C61 
CONECT      C61    3 C63  H61  C60 
CONECT      C60    3 C61  C62  C58 
CONECT      C62    3 C60  H62  C64 
CONECT      C64    3 C65  C62 CL6  
CONECT     CL6     1 C64 
CONECT      C58    4 C55  C60  H58  O59 
CONECT      O59    2 C58  H59 
CONECT      C41    3 C40  C39  O42 
CONECT      O42    2 C41  C1' 
CONECT      C1'    4 O42  H1'  O5'  C2' 
CONECT      O5'    2 C1'  C5' 
CONECT      C5'    4 O5'  H5'  C6'  C4' 
CONECT      C6'    4 C5' 1H6' 2H6'  O6' 
CONECT      O6'    2 C6'  H6' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  H1  
CONECT      C3'    4 C4'  H3'  O3'  C2' 
CONECT      O3'    2 C3'  H2  
CONECT      C2'    4 C1'  C3'  H2'  O2' 
CONECT      O2'    2 C2'  H4  
CONECT      C19    3 C21 CL2   C17 
CONECT     CL2     1 C19 
CONECT      C17    3 C16  C19  H17 
CONECT      C28    4 C25 1H28 2H28  C29 
CONECT      C29    3 C28  O30  N31 
CONECT      O30    1 C29 
CONECT      N31    3 C29 1H31 2H31 
CONECT      C47    3 C44  C49  C48 
CONECT      C49    3 C47  H49  C51 
CONECT      C51    3 C49  H51  C52 
CONECT      C52    3 C51  O53  C50 
CONECT      O53    2 C52  H53 
CONECT      C50    3 C52  C48  C73 
CONECT      C48    3 C47  C50  H48 
CONECT      C73    3 C50  C75  C72 
CONECT      C75    3 C73  O79  C76 
CONECT      O79    2 C75  H79 
CONECT      C76    3 C75  H76  C77 
CONECT      C77    3 C76  O78  C74 
CONECT      O78    2 C77  H78 
CONECT      C74    3 C77  H74  C72 
CONECT      C72    3 C69  C73  C74 
CONECT      H71    1 O71 
CONECT      H69    1 C69 
CONECT      H68    1 N68 
CONECT      H55    1 C55 
CONECT      H54    1 N54 
CONECT      H44    1 C44 
CONECT      H43    1 N43 
CONECT      H33    1 C33 
CONECT      H32    1 N32 
CONECT      H25    1 C25 
CONECT      H24    1 N24 
CONECT      H11    1 C11 
CONECT      H10    1 N10 
CONECT      H3     1 C3  
CONECT      HN2    1 N2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H14    1 C14 
CONECT      H15    1 O15 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H63    1 C63 
CONECT      H61    1 C61 
CONECT      H62    1 C62 
CONECT      H58    1 C58 
CONECT      H59    1 O59 
CONECT      H1'    1 C1' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H6'    1 O6' 
CONECT      H4'    1 C4' 
CONECT      H1     1 O4' 
CONECT      H3'    1 C3' 
CONECT      H2     1 O3' 
CONECT      H2'    1 C2' 
CONECT      H4     1 O2' 
CONECT      H17    1 C17 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H31    1 N31 
CONECT     2H31    1 N31 
CONECT      H49    1 C49 
CONECT      H51    1 C51 
CONECT      H53    1 O53 
CONECT      H48    1 C48 
CONECT      H79    1 O79 
CONECT      H76    1 C76 
CONECT      H78    1 O78 
CONECT      H74    1 C74 
END
HET    DVV            153
HETNAM     DVV DESVANCOSAMINYL VANCOMYCIN
FORMUL      DVV    C59 H62 N8 O22 CL2

RESIDUE   DW2     44
CONECT      O11    1 C10 
CONECT      C10    2 O11 RU18 
CONECT     RU18    8 C10  C12  C13  C14  C16  C17  N21  N19 
CONECT      C12    4RU18  C13  C17 1H12 
CONECT      C13    4RU18  C12  C14 1H13 
CONECT      C14    4RU18  C13  C16 1H14 
CONECT      C16    4RU18  C14  C17 1H16 
CONECT      C17    3RU18  C12  C16 
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    4RU18  C23  C22  H19 
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     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H16    1 C16 
CONECT      H19    1 N19 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H24    1 C24 
CONECT      H27    1 C27 
CONECT      H25    1 C25 
CONECT      H15    1 O15 
CONECT      H20    1 N20 
END
HET    DW2             44
HETNAM     DW2 RU-PYRIDOCARBAZOLE-2
FORMUL      DW2    C23 H13 N3 O4 RU1

RESIDUE   DX5     27
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   O5  1H5  2H5  
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      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     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     1H5     1 C5  
CONECT     2H5     1 C5  
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   DX9     60
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     3 C2  2HN2 1HN2 
CONECT      N1     3 C2  2HN1 1HN1 
CONECT      C14    4 C13  C15 1H14 2H14 
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    3 N28  C26  H27 
CONECT      C26    3 C27  C30  O25 
CONECT      C30    3 C26  C29  H30 
CONECT      C29    3 N28  C30  H29 
CONECT      C31    4 N28  N32  C33  H31 
CONECT      N32    3 C31 1HN3 2HN3 
CONECT      C33    4 C31 1H33 2H33 3H33 
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HO4    1 O24 
CONECT      H15    1 C15 
CONECT      H27    1 C27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     2HN2    1 N2  
CONECT     1HN2    1 N2  
CONECT     2HN1    1 N1  
CONECT     1HN1    1 N1  
CONECT     1HN3    1 N32 
CONECT     2HN3    1 N32 
END
HET    DX9             60
HETSYN     DX9 DX9056A
HETNAM     DX9 (+)-2-[4-[((S)-1-ACETIMIDOYL-3-PYRRODINYL)OXY]-3-(7-
HETNAM   2 DX9 AMIDINO-2-NAPTHYL)PROPIONIC ACID
FORMUL      DX9    C26 H27 N4 O3 1+

RESIDUE   DXA     61
CONECT      C1     3 O1   C9A  C2  
CONECT      O1     1 C1  
CONECT      C9A    3 C1   C4A  C9  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   H3   C1' 
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' 1H1  2H1  3H1  
CONECT      C6'    4 C7   H6'  C7'  C8' 
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' 1H5  2H5  3H5  
CONECT      C7'    4 C6' 1H7  2H7  3H7  
CONECT      C8'    4 C6'  C9' 1H8  2H8  
CONECT      C9'    4 C8' 1H9  2H9  3H9  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H7     1 C7' 
CONECT     2H7     1 C7' 
CONECT     3H7     1 C7' 
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
CONECT      HO3    1 O3' 
CONECT      HO4    1 O4' 
CONECT     1H5     1 C5' 
CONECT     2H5     1 C5' 
CONECT     3H5     1 C5' 
CONECT      H4A    1 C4  
CONECT      H4E    1 C4  
CONECT      H10    1 C10 
CONECT      H6'    1 C6' 
CONECT      H1'    1 C1' 
CONECT     1H1     1 CME 
CONECT     2H1     1 CME 
CONECT     3H1     1 CME 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     1H9     1 C9' 
CONECT     2H9     1 C9' 
CONECT     3H9     1 C9' 
CONECT     1H8     1 C8' 
CONECT     2H8     1 C8' 
CONECT      H6     1 C6  
END
HET    DXA             61
HETNAM     DXA 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-
HETNAM   2 DXA DIHYDROXYPENTYL)-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  1H2  2H2  
CONECT      C3     4 C2   C4   H3   C1S 
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   HS1  O1S  C2S 
CONECT      O1S    2 CME  C1S 
CONECT      C2S    3 C1S  O2S  C3S 
CONECT      O2S    1 C2S 
CONECT      C3S    4 C2S  HS3  O3S  C4S 
CONECT      O3S    2 C3S  HO3 
CONECT      C4S    4 C3S  HS4  O4S  C5S 
CONECT      O4S    2 C4S  HO4 
CONECT      C5S    4 C4S HM51 HM52 HM53 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
CONECT      HO3    1 O3S 
CONECT      HO4    1 O4S 
CONECT      H4A    1 C4  
CONECT      H4E    1 C4  
CONECT     HM71    1 CC7 
CONECT     HM72    1 CC7 
CONECT     HM73    1 CC7 
CONECT      H10    1 C10 
CONECT      HS1    1 C1S 
CONECT     HM11    1 CME 
CONECT     HM12    1 CME 
CONECT     HM13    1 CME 
CONECT      HS3    1 C3S 
CONECT      HS4    1 C4S 
CONECT     HM51    1 C5S 
CONECT     HM52    1 C5S 
CONECT     HM53    1 C5S 
CONECT      H6     1 C6  
END
HET    DXB             52
HETNAM     DXB 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-
HETNAM   2 DXB DIHYDROXYPENTYL)-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  2H2  1H2  
CONECT      C3     4 C2   C4   C7   H3  
CONECT      C4     4 C3   C5   C10  C18 
CONECT      C5     4 C4   C6  2H5  1H5  
CONECT      C6     4 C1   C5  2H6  1H6  
CONECT      C7     4 C3   C8  2H7  1H7  
CONECT      C8     4 C7   C9  2H8  1H8  
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 2H14 1H14 
CONECT      C15    4 C11  C16 2H15 1H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C12  C16  C19  H17 
CONECT      C18    4 C4  3H18 2H18 1H18 
CONECT      C19    4 C17  C21  C24  H19 
CONECT      O1     2 C13 1H1O 
CONECT      O2     2 C1   H2  
CONECT      C20    4 C12 3H20 2H20 1H20 
CONECT      C21    4 C19  C22 2H21 1H21 
CONECT      C22    4 C21  C23 2H22 1H22 
CONECT      C23    3 C22  O3   O4  
CONECT      O3     1 C23 
CONECT      O4     2 C23  HO4 
CONECT      C24    4 C19 3H24 2H24 1H24 
CONECT      H1     1 C1  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT      H3     1 C3  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT      H17    1 C17 
CONECT     3H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H1O    1 O1  
CONECT      H2     1 O2  
CONECT     3H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT     3H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
xxCONECT      HO4    1 O4  
END
HET    DXC             68
HETSYN     DXC DEOXYCHOLIC ACID
HETNAM     DXC (3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC
HETNAM   2 DXC ACID
FORMUL      DXC    C24 H40 O4

RESIDUE   DXD     26
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  C6*  H4* 
CONECT      C1*    4 O6*  C2*  C6*  H1* 
CONECT      C6*    4 C4*  C1* 1H6* 2H6* 
CONECT      O6*    2 C1*  H7* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H7*    1 O6* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
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     41H4  2H4  3H4   O2  
CONECT      O2     2 C4   C3  
CONECT      C3     4 O2  1H3  2H3   C2  
CONECT      C2     4 C3  1H2  2H2   O1  
CONECT      O1     2 C2   C1  
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    DXE             16
HETNAM     DXE 1,2-DIMETHOXYETHANE
FORMUL      DXE    C4 H10 O2

RESIDUE   DXG     21
CONECT      O1B    1 C1  
CONECT      O1A    1 C1  
CONECT      C1     3 O1B  O1A  C2  
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2  1HO2 
CONECT      C3     4 C2   O3   C4  1H3  
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      O5     2 C5  1HO5 
CONECT      C5     4 C4   O5   C6  1H5  
CONECT      C6     3 C5   O6A  O6B 
CONECT      O6A    1 C6  
CONECT      O6B    1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1HO3    1 O3  
CONECT     1HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     1HO5    1 O5  
CONECT     1H5     1 C5  
END
HET    DXG             21
HETNAM     DXG 4-DEOXYGLUCARATE
FORMUL      DXG    C6 H8 O7 2-

RESIDUE   DXN     26
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  C6*  H4* 
CONECT      C1*    4 O6*  C2*  C6*  H1* 
CONECT      C6*    4 C4*  C1* 1H6* 2H6* 
CONECT      O6*    2 C1*  H7* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H7*    1 O6* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
END
HET    DXN             26
HETNAM     DXN (1R,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL
FORMUL      DXN    C6 H13 O6 P1

RESIDUE   DXP     24
CONECT      C1     4 C2  1HC1 2HC1 3HC1 
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   2HOP 
CONECT      O1P    2 P   1HOP 
CONECT      O3P    1 P   
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
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     1HOP    1 O1P 
xxCONECT     2HOP    1 O2P 
END
HET    DXP             24
HETNAM     DXP 1-DEOXY-D-XYLULOSE-5-PHOSPHATE
FORMUL      DXP    C5 H11 O7 P1

RESIDUE   DXT     56
CONECT      C1     3 C4B  O1   C2  
CONECT      O1     1 C1  
CONECT      C2     3 C1   C21  C3  
CONECT      O21    1 C21 
CONECT      C21    3 C2   O21  N21 
CONECT      N21    3 C21 1H21 2H21 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   H4   N4   C4A 
CONECT      N4     3 C4   C41  C42 
CONECT      C41    4 N4  1H41 2H41 3H41 
CONECT      C42    4 N4  1H42 2H42 3H42 
CONECT      C4A    4 C4   C4B  H4A  C5  
CONECT      C5     4 C4A  H5   O5   C5A 
CONECT      O5     2 C5   HO5 
CONECT      C5A    4 C5   C5B  H5A  C6  
CONECT      C6     4 C5A  H6   C6A  C61 
CONECT      C61    4 C6  1H61 2H61 3H61 
CONECT      C6A    3 C6   C6B  C7  
CONECT      C7     3 C6A  H7   C8  
CONECT      C8     3 C7   H8   C9  
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     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    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     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     3H61    1 C61 
END
HET    DXT             56
HETSYN     DXT DOXYTETRACYCLINE, DOXYCYCLINE
HETNAM     DXT (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,
HETNAM   2 DXT 12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,
HETNAM   3 DXT 12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE
FORMUL      DXT    C22 H24 N2 O8

RESIDUE   DXX     14
CONECT      C1     3 O1   OXT  CA  
CONECT      O1     2 C1  1H   
CONECT      OXT    1 C1  
CONECT      CA     4 C1   HA   CB   C   
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   O    O2  
CONECT      O      1 C   
CONECT      O2     2 C    HO2 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     1H      1 O1  
xxCONECT      HO2    1 O2  
END
HET    DXX             14
HETNAM     DXX METHYLMALONIC ACID
FORMUL      DXX    C4 H6 O4

RESIDUE   DYB     26
CONECT      BD     3 OE1  OE3  OE2 
CONECT      OE1    2 BD   CZ1 
CONECT      OE2    2 BD   CZ2 
CONECT      CZ2    4 OE2  CZ3 2HZ2 3HZ2 
CONECT      OE3    2 BD   CZ3 
CONECT      CZ3    4 CZ2  OE3 2HZ3 3HZ3 
CONECT      CZ1    4 OE1  CH  2HZ1 3HZ1 
CONECT      CH     4 CZ1  CQ  2HH  3HH  
CONECT      CQ     4 CH   CI  2HQ  3HQ  
CONECT      CI     4 CQ   NK  2HI  3HI  
CONECT      NK     4 CI  1HK  2HK  3HK  
CONECT     1HK     1 NK  
CONECT     2HK     1 NK  
CONECT     3HK     1 NK  
CONECT     2HI     1 CI  
CONECT     3HI     1 CI  
CONECT     2HQ     1 CQ  
CONECT     3HQ     1 CQ  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
CONECT     2HZ1    1 CZ1 
CONECT     3HZ1    1 CZ1 
CONECT     2HZ3    1 CZ3 
CONECT     3HZ3    1 CZ3 
CONECT     2HZ2    1 CZ2 
CONECT     3HZ2    1 CZ2 
END
HET    DYB             26
HETNAM     DYB 4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM
FORMUL      DYB    C6 H15 N1 O3 B1

RESIDUE   DYG     39
CONECT      N      3 CA1 1HN  2HN  
CONECT      OD2    2 HD2  CG1 
CONECT      OD1    1 CG1 
CONECT      CG1    3 OD2  OD1  CB1 
CONECT      CB1    4 CG1 1HB1 2HB1  CA1 
CONECT      CA1    4 N    CB1  HA1  C1  
CONECT      C1     3 CA1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      N3     3 C1   C2   CA3 
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3  1HA3 2HA3  C   
CONECT      CB2    3 CA2  HB2  CG2 
CONECT      CG2    3 CB2  CD2  CD1 
CONECT      CD1    3 CG2  CE1  HD1 
CONECT      CD2    3 CG2  H1   CE2 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CE2    3 CD2  HE2  CZ  
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 
xxCONECT      HXT    1 OXT 
CONECT      HD2    1 OD2 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN     1 N   
CONECT     2HN     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     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
END
HET    DYG             39
HETSYN     DYG CHROMOPHORE (ASP-TYR-GLY)
HETNAM     DYG (3S)-3-AMINO-3-[(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-1-
HETNAM   2 DYG (2-OXOETHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]PROPANOIC
HETNAM   3 DYG ACID
FORMUL      DYG    C15 H15 N3 O6

RESIDUE   DYM     37
CONECT      C1     3 O1A  O1B  C2  
CONECT      C2     3 C1   C3   O6  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     4 C3   H4   O4   C5  
CONECT      C5     4 C4   H5   N5   C6  
CONECT      C6     4 C5   H6   O6   O7  
CONECT      C7     4 O7  1H7  2H7   C8  
CONECT      C8     4 C7   H8   O8   C9  
CONECT      C9     4 C8  1H9  2H9   O9  
CONECT      C10    3 N5   O10  C11 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    2 C1   H1A 
CONECT      O1B    1 C1  
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      H1A    1 O1A 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
END
HET    DYM             37
HETSYN     DYM 2,3-DIHYDROXYPROPYL ETHER MIMETIC
HETNAM     DYM 6-(2,3-DIHYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-
HETNAM   2 DYM HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      DYM    C11 H17 N1 O8

RESIDUE   DZ8     51
CONECT      C96    4 C94 1H96 2H96 3H96 
CONECT      C94    4 C96  N94  C95  H94 
CONECT      C95    4 C94 1H95 2H95 3H95 
CONECT      N94    3 C94  C93 HN94 
CONECT      C93    4 N94  C92 1H93 2H93 
CONECT      C92    4 C93  C91 1H92 2H92 
CONECT      C91    4 C92  N9  1H91 2H91 
CONECT      N9     3 C91  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   F2  
CONECT      F2     1 C2  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   N6   C5  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   C81 
CONECT      C81    4 C8   C1' 1H81 2H81 
CONECT      C1'    3 C81  C2'  C6' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C5'    3 C6'  C4'  O3' 
CONECT      O3'    2 C5'  C7' 
CONECT      C7'    4 O3'  O1' 1H7' 2H7' 
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     1H96    1 C96 
CONECT     2H96    1 C96 
CONECT     3H96    1 C96 
CONECT      H94    1 C94 
CONECT     1H95    1 C95 
CONECT     2H95    1 C95 
CONECT     3H95    1 C95 
CONECT     HN94    1 N94 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT      H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    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 N6 O2 F1 I1

RESIDUE   DZF     52
CONECT      N1     3 C2   C8A  HN1 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
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 1H9  2H9  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      HN1    1 N1  
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
END
HET    DZF             52
HETNAM     DZF 5-DEAZAFOLIC ACID
FORMUL      DZF    C20 H20 N6 O6

RESIDUE   DZN     50
CONECT      O6     2 C6   H6  
CONECT      C6     4 O6   C5  1H6C 2H6C 
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     1H6C    1 C6  
CONECT     2H6C    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      HC     1 O2  
CONECT      H19    1 C19 
CONECT      H23    1 C23 
CONECT      H20    1 C20 
CONECT      H25    1 C25 
CONECT      H29    1 C29 
CONECT      H33    1 C33 
CONECT      H30    1 C30 
CONECT      H34    1 O34 
CONECT      H32    1 C32 
END
HET    DZN             50
HETSYN     DZN 4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE
HETNAM     DZN DAIDZIN
FORMUL      DZN    C21 H20 O9

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  CL    C14 
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 1H17 2H17 
CONECT      C18    3 C17  N2   O1  
CONECT      C20    4 N2  1H20 2H20 3H20 
CONECT      N2     3 C6   C18  C20 
CONECT      O1     1 C18 
CONECT     CL      1 C9  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H11    1 C11 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    DZP             33
HETNAM     DZP 7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-
HETNAM   2 DZP BENZODIAZEPIN-2-ONE
FORMUL      DZP    C16 H13 N2 O1 CL1

RESIDUE   DZZ     14
CONECT      O4     2 HO4  P1  
CONECT      P1     4 O4   S1   O2   O1  
CONECT      S1     1 P1  
CONECT      O2     2 P1   C1  
CONECT      C1     4 O2  1H1  2H1  3H1  
CONECT      O1     2 P1   C2  
CONECT      C2     4 O1  1H2  2H2  3H2  
CONECT      HO4    1 O4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     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 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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   H6   C10 
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  C8A  O7   H7  
CONECT      O7     2 C7   HO7 
CONECT      C8A    4 C7   C9   O8   H8A 
CONECT      O8     2 C8A  HO8 
CONECT      C9     4 C8A  C10  O9   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     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      H6     1 N6  
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
HETNAM   2 E   HYDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-
HETNAM   3 E   MONOPHOSPHATE
FORMUL      E      C30 H28 N5 O9 P1

RESIDUE   E04     62
CONECT      O26    1 C20 
CONECT      C20    3 O26  O19  C21 
CONECT      C21    4 C20  C25  C24  C22 
CONECT      C25    4 C21 1H25 2H25 3H25 
CONECT      C24    4 C21 1H24 2H24 3H24 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22  C17 1H23 2H23 
CONECT      C17    4 C23  C16  C13  O19 
CONECT      O19    2 C20  C17 
CONECT      C13    4 C17  C12  C18  C14 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C14    4 C13  C8   H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C8     4 C14  C7   H8   C9  
CONECT      C9     4 C8   C10  H9   C11 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C12    4 C13  C11 1H12 2H12 
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   N28  O29 
CONECT      O29    1 C27 
CONECT      N28    3 C27 1H28 2H28 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C10  C4   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT     1H28    1 N28 
CONECT     2H28    1 N28 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
END
HET    E04             62
HETNAM     E04 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',
HETNAM   2 E04 5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN
FORMUL      E04    C25 H33 N1 O3

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  1H5  
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 1H11 2H11 
CONECT      C12    4 N1   C11 1H12 2H12 
CONECT      C17    3 C3   C18  C20 
CONECT      C18    3 C17  N19  C25 
CONECT      N19    3 C4   C18  C31 
CONECT      C20    4 C17  O21 1H20 2H20 
CONECT      O21    2 C20  H21 
CONECT      C25    4 C18  C26 1H25 2H25 
CONECT      C26    4 C25  C7  1H26 2H26 
CONECT      C7     4 C26  O1  1H7  2H7  
CONECT      C31    4 N19 1H31 2H31 3H31 
CONECT      O1     2 C7   HO1 
CONECT      HO1    1 O1  
CONECT     1H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 O21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    E09             39
HETNAM     E09 3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-
HETNAM   2 E09 DIONE]-PROPANOL
FORMUL      E09    C15 H18 N2 O4

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 1H9C 2H9C 
CONECT      C10    4 C4   C13  N17  H10 
CONECT      C13    4 C10  C14 1H13 2H13 
CONECT      C14    4 C9   C13 1H14 2H14 
CONECT      N17    3 C10  C24  H17 
CONECT      C24    4 N17  C63 1H24 2H24 
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 1H36 2H36 
CONECT      C37    4 C32  C38  N40  H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C36  C38 1H39 2H39 
CONECT      N40    3 C37  C41  H40 
CONECT      C41    4 N40  C70 1H41 2H41 
CONECT      C63    4 C24  C64 1H63 2H63 
CONECT      C64    4 C63  C65 1H64 2H64 
CONECT      C65    4 C64  C66 1H65 2H65 
CONECT      C66    4 C65  C67 1H66 2H66 
CONECT      C67    4 C66  C68 1H67 2H67 
CONECT      C68    4 C67  C69 1H68 2H68 
CONECT      C69    4 C68  C70 1H69 2H69 
CONECT      C70    4 C41  C69 1H70 2H70 
CONECT      H2     1 N2  
CONECT      H6     1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H17    1 N17 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT      H30    1 N30 
CONECT      H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H33    1 C33 
CONECT      H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H40    1 N40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     1H69    1 C69 
CONECT     2H69    1 C69 
END
HET    E10             76
HETNAM     E10 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-
HETNAM   2 E10 QUINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE
FORMUL      E10    C28 H42 N4 O2

RESIDUE   E12     82
CONECT      C1     3 N2   C6   O7  
CONECT      N2     3 C1   C3   H2  
CONECT      O7     1 C1  
CONECT      C4     3 C5   C10  C3  
CONECT      C5     3 C4   C6   H5  
CONECT      C14    41H14 2H14  C9   C13 
CONECT      N17    3 C24  H17  C10 
CONECT      C24    4 N17  C63 1H24 2H24 
CONECT      C6     3 C1   C5   H6  
CONECT      C9     4 C14 1H9C 2H9C  C3  
CONECT      C10    4 C4   N17  C13  H10 
CONECT      C13    4 C14  C10 1H13 2H13 
CONECT      C63    4 C24  C64 1H63 2H63 
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 1H36 2H36 
CONECT      C37    4 C32  C38  N40  H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C36  C38 1H39 2H39 
CONECT      N40    3 C37  C41  H40 
CONECT      C41    4 N40  C72 1H41 2H41 
CONECT      C64    4 C63  C65 1H64 2H64 
CONECT      C65    4 C64  C66 1H65 2H65 
CONECT      C66    4 C65  C67 1H66 2H66 
CONECT      C67    4 C66  C68 1H67 2H67 
CONECT      C68    4 C67  C69 1H68 2H68 
CONECT      C69    4 C68  C70 1H69 2H69 
CONECT      C70    4 C69  C71 1H70 2H70 
CONECT      C71    4 C70  C72 1H71 2H71 
CONECT      C72    4 C41  C71 1H72 2H72 
CONECT      H2     1 N2  
CONECT      H6     1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H17    1 N17 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT      H30    1 N30 
CONECT      H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H33    1 C33 
CONECT      H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H40    1 N40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     1H69    1 C69 
CONECT     2H69    1 C69 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
END
HET    E12             82
HETNAM     E12 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-
HETNAM   2 E12 QUINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE
FORMUL      E12    C30 H46 N4 O2

RESIDUE   E1H      8
CONECT      N1     21HN1  CA1 
CONECT      CA1    3 N1  2HA1  CB1 
CONECT      CB1    4 CA1 1HB1 2HB1 3HB1 
CONECT     1HN1    1 N1  
CONECT     2HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
END
HET    E1H              8
HETNAM     E1H ETHANIMINE
FORMUL      E1H    C2 H5 N1

RESIDUE   E1P     28
CONECT      C3     4 C2   N1  1H3C 2H3C 
CONECT      C2     4 C3   C1  1H2C 2H2C 
CONECT      C1     4 C2   C5  1H1C 2H1C 
CONECT      C5     4 C1   C4  1H5C 2H5C 
CONECT      C4     4 C5   N1  1H4C 2H4C 
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  1H8C 2H8C 
CONECT      C9     4 C8  1H9C 2H9C 3H9C 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
END
HET    E1P             28
HETNAM     E1P ETHYL OXO(PIPERIDIN-1-YL)ACETATE
FORMUL      E1P    C9 H15 N1 O3

RESIDUE   E1X     42
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     3 C4   HN3  C2  
CONECT      C2     3 N3   O2   N1  
CONECT      O2     1 C2  
CONECT      N1     3 C2   C6   C10 
CONECT      C10    4 N1  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11 3H11 
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 C3* 1H2* 2H2*  C1* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H1     1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H8     1 C8  
CONECT      HN3    1 N3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
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-
HETNAM   2 E1X TETRAHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-
HETNAM   3 E1X YLMETHYL]ESTER
FORMUL      E1X    C12 H17 N4 O8 P1

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  1H9  2H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  N14 1H13 2H13 
CONECT      N14    3 C13  C15  C17 
CONECT      C15    4 N14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      C17    4 N14  C18 1H17 2H17 
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 1H26 2H26 3H26 
CONECT      O27    2 C2   C28 
CONECT      C28    4 O27 1H28 2H28 3H28 
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    E20             57
HETSYN     E20 E2020
HETNAM     E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]
HETNAM   2 E20 PIPERIDINE
FORMUL      E20    C24 H29 N1 O3

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 
xxCONECT      HXT    1 O20 
END
HET    E2P             54
HETNAM     E2P PROSTAGLANDIN B2
FORMUL      E2P    C20 H30 O4

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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C13  C16  O19 
CONECT      C18    4 C13 1H18 2H18 3H18 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HO8    1 O8' 
CONECT      HO9    1 O9' 
CONECT      HO1    1 O10 
xxCONECT      HO2    1 O12 
END
HET    E3G             62
HETNAM     E3G ESTRONE BETA-D-GLUCURONIDE
FORMUL      E3G    C24 H30 O8

RESIDUE   E3O     45
CONECT      C2     4 C3   C12  C21  H2  
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6   C7   C10 
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
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 1H9C 2H9C 
CONECT      C10    4 C5   C9   C12  H10 
CONECT      C12    4 C2   C10  C14  H12 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H12    1 C12 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H1     1 O1  
CONECT      H8     1 C8  
CONECT      HA     1 O2  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    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   E4D     62
CONECT      C1     4 C12  H1   S11  C2  
CONECT      C2     4 C1   O3   H2   C19 
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   C9   O8  
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   C18  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  O16  C17 
CONECT      O16    2 C15  H16 
CONECT      C17    3 C15  H17  C18 
CONECT      C18    3 C12  C17  H18 
CONECT      C19    3 C2   C24  C20 
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 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  N28 
CONECT      N28    3 C27  C33  C29 
CONECT      C29    4 N28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 N28  C32 1H33 2H33 
CONECT      H16    1 O16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H1     1 C1  
CONECT      H9     1 C9  
CONECT      HO8    1 O8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
END
HET    E4D             62
HETSYN     E4D COMPOUND 4-D
HETNAM     E4D (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-
HETNAM   2 E4D DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL
FORMUL      E4D    C27 H29 N1 O4 S1

RESIDUE   E4H     49
CONECT      CAD    4 CAR 1HAD 2HAD 3HAD 
CONECT      CAR    4 CAD  CAT  CAL  HAR 
CONECT      CAL    4 CAR  CAQ 1HAL 2HAL 
CONECT      CAQ    4 CAL  CAC  CAN  HAQ 
CONECT      CAC    4 CAQ 1HAC 2HAC 3HAC 
CONECT      CAN    3 CAQ  CAI  OAF 
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 1HAB 2HAB 3HAB 
CONECT      CAU    4 CAP  CAK  OAM  HAU 
CONECT      CAK    4 CAU  CAA 1HAK 2HAK 
CONECT      CAA    4 CAK 1HAA 2HAA 3HAA 
CONECT      OAM    2 CAU  CAO 
CONECT      CAO    3 OAM  CAS  OAG 
CONECT      OAG    1 CAO 
CONECT      CAS    4 CAO  CAE  CAT  HAS 
CONECT      CAE    4 CAS 1HAE 2HAE 3HAE 
CONECT      CAT    4 CAR  CAS  OAH  HAT 
CONECT      OAH    2 CAT HOAH 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     3HAD    1 CAD 
CONECT      HAR    1 CAR 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HAQ    1 CAQ 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
CONECT      HAP    1 CAP 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HAU    1 CAU 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      HAS    1 CAS 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     3HAE    1 CAE 
CONECT      HAT    1 CAT 
CONECT     HOAH    1 OAH 
END
HET    E4H             49
HETSYN     E4H 10-DEOXYMETHYNOLIDE
HETNAM     E4H (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-
HETNAM   2 E4H TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
FORMUL      E4H    C17 H28 O4

RESIDUE   E4N     29
CONECT      N      4 C11  C21  C31  C41 
CONECT      C11    4 N    C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C21    4 N    C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C31    4 N    C32 1H31 2H31 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C41    4 N    C42 1H41 2H41 
CONECT      C42    4 C41 1H42 2H42 3H42 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
END
HET    E4N             29
HETNAM     E4N TETRAETHYLAMMONIUM ION
FORMUL      E4N    C8 H20 N1 1+

RESIDUE   E4P     21
CONECT      C1     3 C2   O1   H1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   O4  1H4  2H4  
CONECT      O4     2 C4   P   
CONECT      P      4 O4   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    E4P             21
HETNAM     E4P ERYTHOSE-4-PHOSPHATE
FORMUL      E4P    C4 H9 O7 P1

RESIDUE   E64     55
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   N1   O4  
CONECT      O4     1 C4  
CONECT      N1     3 C4   C6   HN1 
CONECT      C6     4 N1   C7   C11  H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C11    3 C6   N2   O5  
CONECT      O5     1 C11 
CONECT      N2     3 C11  C12  HN2 
CONECT      C12    4 N2   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  N3  1H15 2H15 
CONECT      N3     3 C15  C16  HN3 
CONECT      C16    3 N3   N4   N5  
CONECT      N4     3 C16 1HN4 2HN4 
CONECT      N5     3 C16 1HN5 2HN5 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
END
HET    E64             55
HETNAM     E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-
HETNAM   2 E64 BUTYL]-GUANIDINE
FORMUL      E64    C15 H30 N5 O5 1+

RESIDUE   E6C     50
CONECT      O1     2 C3   HO1 
CONECT      C2     4 C3   C16 1H2  2H2  
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   N10  O9  
CONECT      O9     1 C8  
CONECT      N10    3 C8   C11  HN1 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    3 C2   O18  O17 
CONECT      O17    1 C16 
CONECT      O18    2 C16  HO8 
CONECT      C19    4 C7   C20 1H19 2H19 
CONECT      C20    4 C19  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN6    1 N6  
CONECT      H7     1 C7  
CONECT      HN1    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
xxCONECT      HO8    1 O18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    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   E89     42
CONECT      C2     3 C3   H2   C1  
CONECT      C3     3 C2   C4   C7  
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  1H25 2H25 
CONECT      N10    2 C9   C4  
CONECT      C4     3 C3   N10  C5  
CONECT      C5     3 C4   C6   C14 
CONECT      C14    4 C5  1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    3 C15  C17  C21 
CONECT      C21    3 C16  C20  H21 
CONECT      C20    3 C21  C19  H20 
CONECT      C19    3 C20  C18  O22 
CONECT      O22    2 C19  C23 
CONECT      C23    4 O22 1H23 2H23 3H23 
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     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT      H2     1 C2  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      HN8    1 N8  
END
HET    E89             42
HETNAM     E89 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-
HETNAM   2 E89 IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      E89    C18 H17 N5 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      H2C    1 N2C 
CONECT      H6C    1 C6C 
CONECT      H7C    1 C7C 
CONECT      H8C    1 C8C 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
CONECT      H4D    1 C4D 
CONECT      H5D    1 C5D 
CONECT      HOD    1 OD  
END
HET    E96             50
HETNAM     E96 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-
HETNAM   2 E96 BENZIMIDAZOLE-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 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  N35 1H34 2H34 
CONECT      N35    3 C34  C43  C44 
CONECT      O36    2 C22  C37 
CONECT      C37    4 O36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  N40 1H39 2H39 
CONECT      N40    3 C39  C41  C42 
CONECT      C41    4 N40 1H41 2H41 3H41 
CONECT      C42    4 N40 1H42 2H42 3H42 
CONECT      C43    4 N35 1H43 2H43 3H43 
CONECT      C44    4 N35 1H44 2H44 3H44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H18    1 N18 
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      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
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]-
HETNAM   3 E97 DIMETHYL-AMINE
FORMUL      E97    C36 H40 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   N9   N3  
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   C2   C10 
CONECT      C10    3 C11  N1   H10 
CONECT      C2     3 N3   N1   H2  
CONECT      HN9    1 N9  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
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  1H1  2H1  
CONECT      C2     4 C1   N3  1H2  2H2  
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      O3P    2 P1   H3P 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      H5P    1 O5P 
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
END
HET    EA2             21
HETNAM     EA2 AMINOETHANOLPYROPHOSPHATE
FORMUL      EA2    C2 H9 N1 O7 P2

RESIDUE   EA5     46
CONECT      P      4 OP4  OP3  OP2  OP1 
CONECT      OP1    2 P   HOP1 
CONECT      OP2    2 P   HOP2 
CONECT      OP3    1 P   
CONECT      OP4    2 P    C5A 
CONECT      C5A    4 OP4  C5  1H5A 2H5A 
CONECT      C5     3 C5A  C4   C6  
CONECT      C6     3 C5   N1   H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C5   C3   C4A 
CONECT      C4A    4 C4   N4A 1H4A 2H4A 
CONECT      N4A    3 C4A  C   HN4A 
CONECT      N4     3 CA  1HN4 2HN4 
CONECT      CA     4 N4   CB   C    HA  
CONECT      C      4 N4A  CA  1H   2H   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  HOE2 
CONECT     HOP1    1 OP1 
CONECT     HOP2    1 OP2 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     HN4A    1 N4A 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HA     1 CA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT     HOE2    1 OE2 
END
HET    EA5             46
HETNAM     EA5 (4S)-4-AMINO-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)
HETNAM   2 EA5 METHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID
FORMUL      EA5    C13 H22 N3 O7 P1

RESIDUE   EAA     31
CONECT      C1     3 C2   C6   O2  
CONECT      O2     2 C1   C12 
CONECT      C2     3 C1   C3  CL1  
CONECT     CL1     1 C2  
CONECT      C3     3 C2   C4  CL2  
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   C8   O1  
CONECT      O1     1 C7  
CONECT      C8     3 C7   C9   C11 
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    3 C8  1H11 2H11 
CONECT      C12    4 O2   C13 1H12 2H12 
CONECT      C13    3 C12  O    OXT 
CONECT      O      1 C13 
CONECT      OXT    2 C13  HXT 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      HXT    1 OXT 
END
HET    EAA             31
HETNAM     EAA ETHACRYNIC ACID
FORMUL      EAA    C13 H12 O4 CL2

RESIDUE   EAB     35
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB  2HA  3HA  
CONECT      CB     3 CA   CG1  CG2 
CONECT      CG2    3 CB   HG2  CD2 
CONECT      CD2    3 CG2  HD2  CE  
CONECT      CE     3 CD2  CD1  HE  
CONECT      CD1    3 CE   NG   CG1 
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   CM   CJ1 
CONECT      CJ1    3 CI   CK1  HJ1 
CONECT      CM     4 CK1  C   3HM  2HM  
CONECT      C      3 CM   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT     3HM     1 CM  
CONECT     2HM     1 CM  
CONECT      HL     1 CL  
CONECT      HK2    1 CK2 
CONECT      HJ2    1 CJ2 
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT      HD2    1 CD2 
CONECT      HE     1 CE  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HJ1    1 CJ1 
END
HET    EAB             35
HETNAM     EAB (3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC
HETNAM   2 EAB ACID
FORMUL      EAB    C15 H15 N3 O2

RESIDUE   EAD     90
CONECT      P1     4 O7   O1   O2   O3  
CONECT      O1     1 P1  
CONECT      O2     2 P1   HO2 
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3  1H1  2H1   C2  
CONECT      C2     4 C1   H2   O4   C3  
CONECT      O4     2 C2   C5  
CONECT      C3     4 C2   C4   H3   O5  
CONECT      O5     2 C3   HO5 
CONECT      C4     4 C3   C5   H4   O6  
CONECT      O6     2 C4   HO6 
CONECT      C5     4 O4   C4   H5   N1  
CONECT      N1     3 C5   C6   C10 
CONECT      C6     3 N1   H6   N2  
CONECT      N2     2 C6   C7  
CONECT      C7     3 N2   C10  C8  
CONECT      C8     3 C7   N4   N3  
CONECT      N3     3 C8  1HN3 2HN3 
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   O10  O8   O9  
CONECT      O8     1 P2  
CONECT      O9     2 P2   HO9 
CONECT      O10    2 P2   C11 
CONECT      C11    4 O10  C12 1H11 2H11 
CONECT      C12    4 C11  O11  H12  C13 
CONECT      O11    2 C12  C15 
CONECT      C13    4 C12  C14  H1   O12 
CONECT      O12    2 C13  H7  
CONECT      C14    4 C13  O13  H14  C15 
CONECT      O13    2 C14  H13 
CONECT      C15    4 O11  C14  H15  N6  
CONECT      N6     3 C15  C21  C16 
CONECT      C16    3 N6   C17  H16 
CONECT      C17    3 C16  C19  C18 
CONECT      C18    3 C17  O14  N7  
CONECT      O14    1 C18 
CONECT      N7     3 C18 1HN7 2HN7 
CONECT      C19    4 C17  C20  H19  C22 
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 C27  C23 
CONECT      C23    3 N8   H23  C24 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C22  C24  C26 
CONECT      C26    3 C25  H26  C27 
CONECT      C27    3 N8   C26  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      H13    1 O13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
xxCONECT      HO9    1 O9  
xxCONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H4     1 C4  
CONECT      HO6    1 O6  
CONECT      H3     1 C3  
CONECT      HO5    1 O5  
CONECT      H1     1 C13 
CONECT      H7     1 O12 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H26    1 C26 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H16    1 C16 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
END
HET    EAD             90
HETSYN     EAD 2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE
HETSYN   2 EAD DINUCLEOTIDE
HETNAM     EAD {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-
HETNAM   2 EAD ETHYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-
HETNAM   3 EAD DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-
HETNAM   4 EAD (6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-
HETNAM   5 EAD 2-YL]METHYL DIHYDROGEN DIPHOSPHATE
FORMUL      EAD    C29 H36 N8 O15 P2

RESIDUE   EAL     49
CONECT      O1     1 C1  
CONECT      O2     2 C3   H2  
CONECT      O3     1 C3  
CONECT      O4     2 C9   H4  
CONECT      O5     1 C9  
CONECT      N1     3 C2   C4   H1  
CONECT      N2     3 C1   C5   C8  
CONECT      C1     3 O1   N2   C2  
CONECT      C2     4 N1   C1   C10  HA  
CONECT      C3     3 O2   O3   C4  
CONECT      C4     4 N1   C3   C14  HB  
CONECT      C5     4 N2   C6   C9   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 N2   C7  1H8C 2H8C 
CONECT      C9     3 O4   O5   C5  
CONECT      C10    4 C2  1H10 2H10 3H10 
CONECT      C14    4 C4   C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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      H2     1 O2  
CONECT      H4     1 O4  
CONECT      H1     1 N1  
CONECT      HA     1 C2  
CONECT      HB     1 C4  
CONECT      H5     1 C5  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
END
HET    EAL             49
HETSYN     EAL ENALAPRILAT INHIBITOR
HETNAM     EAL 1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}
HETNAM   2 EAL PROPANOYL)-L-PROLINE
FORMUL      EAL    C18 H24 N2 O5

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  1H1  
CONECT      C2     3 C1   N3  1H2  
CONECT      N3     3 C2  1HN3 2HN3 
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    EAP             14
HETNAM     EAP 2-AMINO-VINYL-PHOSPHATE
FORMUL      EAP    C2 H6 N1 O4 P1

RESIDUE   EB1     79
CONECT      O2     2 C3   HO2 
CONECT      C1     4 O1   H1   C10  C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 O2   C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C14 
CONECT      C9     4 C8  1H9  2H9   C11 
CONECT      C10    3 C1   C5   C19 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12  C18  C14  C17 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    3 C10 1H19 2H19 
CONECT      C20    4 C17  H20  C22  C21 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    3 C20  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C24  H25  C27 
CONECT      C27    4 C25  O3   C26  C28 
CONECT      O1     2 C1   HO1 
CONECT      C26    4 C27 1H26 2H26  C31 
CONECT      C28    4 C27 1H28 2H28  C30 
CONECT      O3     2 C27  HO3 
CONECT      C30    4 C28 1H30 2H30 3H30 
CONECT      C31    4 C26 1H31 2H31 3H31 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      HO3    1 O3  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    EB1             79
HETSYN     EB1 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-
HETSYN   2 EB1 7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-
HETSYN   3 EB1 METHYLENE-CYCLOHEXANE-1,3-DIOL; 22-24-DIENE-24A,26A,
HETSYN   4 EB1 27A,TRIHOMO-1ALPHA,25-DIHYDROXYVITAMIN D3
HETNAM     EB1 SEOCALCITOL
FORMUL      EB1    C30 H46 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  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 O1   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  O9   H9  
CONECT      C10    4 C9   O9  1H10 2H10 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
END
HET    EBG             35
HETSYN     EBG 3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     EBG 2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN
HETNAM   2 EBG -3,4,5-TRIOL
FORMUL      EBG    C10 H18 O7

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   1H7  2H7  
CONECT      C8     4 C4  1H8  2H8  3H8  
CONECT      C9     4 O1   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 O2   C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    EBP             35
HETNAM     EBP DIETHYL 4-METHYLBENZYLPHOSPHONATE
FORMUL      EBP    C12 H19 O3 P1

RESIDUE   EBS     51
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    3 C17  N20  H19 
CONECT      N20    2 C8   N19 
CONECT      C21    4 N16  C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      S23    4 C14  O49  O39  O48 
CONECT      C24    4 N7   C25 1H24 2H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H19    1 N19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H47    1 O47 
CONECT      H39    1 O39 
END
HET    EBS             51
HETNAM     EBS 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-
HETNAM   2 EBS 2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-
HETNAM   3 EBS 1-IUM
FORMUL      EBS    C18 H19 N4 O6 S4

RESIDUE   EBW     68
CONECT      C1     3 C2   C5   O1  
CONECT      C2     4 C1   C6  2H2  1H2  
CONECT      C5     4 C1   C13 2H5  1H5  
CONECT      C6     4 C2   C7  2H6  1H6  
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 2H13 1H13 
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  3H20 2H20 1H20 
CONECT      C21    4 N1  3H21 2H21 1H21 
CONECT      C22    4 N1   C23 2H22 1H22 
CONECT      C23    3 C22  C29  H23 
CONECT      C24    4 N2   C27 2H24 1H24 
CONECT      C25    4 N2  3H25 2H25 1H25 
CONECT      C26    4 N2  3H26 2H26 1H26 
CONECT      C27    3 C24  C28  H27 
CONECT      C28    3 C27 2H28 1H28 
CONECT      C29    3 C23 2H29 1H29 
CONECT      O1     1 C1  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     3H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT     3H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT      H23    1 C23 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     3H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     3H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H26    1 C26 
CONECT      H27    1 C27 
CONECT     2H28    1 C28 
CONECT     1H28    1 C28 
CONECT     2H29    1 C29 
CONECT     1H29    1 C29 
END
HET    EBW             68
HETNAM     EBW 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-
HETNAM   2 EBW OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
FORMUL      EBW    C27 H38 N2 O1 2+

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  1H9C 2H9C 
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 1H8C 2H8C 
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 1H7C 2H7C 
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      H16    1 C16 
CONECT      H19    1 O19 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H10    1 N10 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H5     1 C5  
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     1H7C    1 C7  
CONECT     2H7C    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-
HETNAM   2 ECA DIHYDROXYBENZAMIDE)
FORMUL      ECA    C30 H27 N3 O9

RESIDUE   ECG     31
CONECT      C21    4 C24  C18 1H21 2H21 
CONECT      C24    4 C21  C26  N12  H24 
CONECT      C26    4 C24  C29 1H26 2H26 
CONECT      C29    4 C26  C8   O1   H29 
CONECT      O1     2 C29  HO1 
CONECT      C18    4 C21  C10 1H18 2H18 
CONECT      C10    4 C18  C8   N12  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  1H1  2H1  3H1  
CONECT      O7     1 C6  
CONECT      C14    4 N12 1H14 2H14 3H14 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H8     1 C8  
CONECT      H29    1 C29 
CONECT      HO1    1 O1  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H24    1 C24 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    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-
HETNAM   2 ECG CARBOXYLIC ACID METHYL ESTER
FORMUL      ECG    C10 H17 N1 O3

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  1HC7 2HC7 
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17  H17 
CONECT      O17    2 C17 OH17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      N19    2 C6   O19 
CONECT      O19    2 N19  C19 
CONECT      C19    4 O19  C20 1H19 2H19 
CONECT      C20    3 C19  O20  O21 
CONECT      O20    2 C20  H20 
CONECT      O21    1 C20 
xxCONECT      H20    1 O20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HC4    1 C4  
CONECT      HO3    1 O3  
CONECT      HC2    1 C2  
CONECT      HC1    1 C1  
CONECT      HC9    1 C9  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     OH17    1 O17 
END
HET    ECO             51
HETNAM     ECO ESTRADIOL-6 CARBOXYL-METHYL-OXIME
FORMUL      ECO    C20 H25 N1 O5

RESIDUE   ECS     45
CONECT      C1     3 C10  C2   H1  
CONECT      C10    3 C1   C5   C9  
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C13  C15  C8   H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
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  1H6C 2H6C 
CONECT      C7     4 C6  2H7C  C8  1H7C 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H8     1 C8  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HA     1 O17 
CONECT      H2     1 O2  
CONECT      H4     1 C4  
CONECT      H3     1 O3  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    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     41H1  2H1   C2   O27 
CONECT      C2     4 C1   H2   C3   N22 
CONECT      C3     3 C2   C4   C19 
CONECT      C4     3 C3   O5   C8  
CONECT      O5     2 C4   C6  
CONECT      C6     4 O5  1H6  2H6   O7  
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 1H18 2H18 3H18 
CONECT      C19    3 C3   C14  C20 
CONECT      C20    4 C19  H20  C21  S   
CONECT      C21    4 C20  H21  N22  C44 
CONECT      N22    3 C2   C21  C40 
CONECT      S      2 C20  C23 
CONECT      C23    4 S   1H23 2H23  C24 
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  H29  C30 
CONECT      C30    3 C29  O31  C33 
CONECT      O31    2 C30  C32 
CONECT      C32    4 O31 1H32 2H32 3H32 
CONECT      C33    3 C30  O34  C35 
CONECT      O34    2 C33  H34 
CONECT      C35    3 C33  H35  C36 
CONECT      C36    3 C28  C35  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  N39 
CONECT      N39    3 C24  C38  H39 
CONECT      C40    4 N22  O40  C41  H40 
CONECT      O40    2 C40  H42 
CONECT      C41    4 C40  H41  N42  C54 
CONECT      N42    3 C41  C43  C44 
CONECT      C43    4 N42 1H43 2H43 3H43 
CONECT      C44    4 C21  N42  H44  C45 
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 1H49 2H49 3H49 
CONECT      C50    3 C47  C51  C52 
CONECT      C51    4 C50 1H51 2H51 3H51 
CONECT      C52    3 C50  H52  C53 
CONECT      C53    3 C45  C52  C54 
CONECT      C54    4 C41  C53 1H54 2H54 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H11    1 C10 
CONECT      H12    1 C10 
CONECT      H13    1 C10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H34    1 O34 
CONECT      H35    1 C35 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H39    1 N39 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 O40 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      H44    1 C44 
CONECT      H47    1 O47 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT      H52    1 C52 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
END
HET    ECT             97
HETNAM     ECT ECTEINASCIDIN 743
FORMUL      ECT    C39 H43 N3 O11 S1

RESIDUE   EDA     38
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
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* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3T    1 O3* 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
END
HET    EDA             38
HETNAM     EDA 3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-
HETNAM   2 EDA INDACENE-5'-MONOPHOSPHATE
FORMUL      EDA    C12 H14 N5 O6 P1

RESIDUE   EDC     37
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C8  
CONECT      C4     3 N3   N4   C5  
CONECT      N4     3 C4   C7   HN4 
CONECT      C7     3 N4   C8   H7  
CONECT      C8     3 N3   C7   H8  
CONECT      C5     3 C6   C4   H5  
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      HN4    1 N4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H5     1 C5  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
END
HET    EDC             37
HETNAM     EDC N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      EDC    C11 H15 N3 O7 P1 1+

RESIDUE   EDE    114
CONECT      N1     3 C2   C30  H1  
CONECT      C2     4 N1   C3  1H2  2H2  
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 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  N50  H13 
CONECT      C14    4 C13  C15  O51  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  N17  O52 
CONECT      N17    3 C16  C18  H17 
CONECT      C18    4 N17  C19 1H18 2H18 
CONECT      C19    3 C18  N20  O53 
CONECT      N20    3 C19  C21  H20 
CONECT      C21    4 N20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  N24 1H23 2H23 
CONECT      N24    3 C23  C25  H24 
CONECT      C25    4 N24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    3 C28  N54  N55 
CONECT      C30    3 N1   C31  O41 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  N33  C34  H32 
CONECT      N33    3 C32 1H33 2H33 
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 1H45 2H45 
CONECT      N46    3 C45 1H46 2H46 
CONECT      C47    3 C9   O48  O49 
CONECT      O48    1 C47 
CONECT      O49    2 C47  H49 
CONECT      N50    3 C13 1H50 2H50 
CONECT      O51    2 C14  H51 
CONECT      O52    1 C16 
CONECT      O53    1 C19 
CONECT      N54    2 C29  H54 
CONECT      N55    3 C29 1H55 2H55 
CONECT      H1     1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H42    1 O42 
CONECT      H5     1 N5  
CONECT      H6     1 C6  
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 N46 
CONECT     2H46    1 N46 
CONECT      H8     1 N8  
CONECT      H9     1 C9  
xxCONECT      H49    1 O49 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H50    1 N50 
CONECT     2H50    1 N50 
CONECT      H51    1 O51 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 N17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H20    1 N20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 N24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H54    1 N54 
CONECT     1H55    1 N55 
CONECT     2H55    1 N55 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 O40 
END
HET    EDE            114
HETNAM     EDE EDEINE B
FORMUL      EDE    C34 H59 N11 O10

RESIDUE   EDO     10
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   O2  1H2  2H2  
CONECT      O2     2 C2   HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     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   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  1H7  2H7  3H7  
CONECT      C8     4 N2  1H8  2H8  3H8  
CONECT      C9     4 N2   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      HO4    1 O4  
END
HET    EDR             28
HETNAM     EDR EDROPHONIUM ION
FORMUL      EDR    C10 H16 N1 O1 1+

RESIDUE   EDT     36
CONECT      O20    2 C5   H20 
CONECT      C5     3 O20  O19  C4  
CONECT      O19    1 C5  
CONECT      C4     4 C5   N3  1H04 2H04 
CONECT      N3     3 C4   C2   C6  
CONECT      C2     4 N3   C1  1H02 2H02 
CONECT      C1     3 C2   O18  O17 
CONECT      O18    1 C1  
CONECT      O17    2 C1   H17 
CONECT      C6     4 N3   C7  1H06 2H06 
CONECT      C7     4 C6   N8  1H07 2H07 
CONECT      N8     3 C7   C9   C11 
CONECT      C9     4 N8   C10 1H09 2H09 
CONECT      C10    3 C9   O16  O15 
CONECT      O16    2 C10  H16 
CONECT      O15    1 C10 
CONECT      C11    4 N8   C12 1H11 2H11 
CONECT      C12    3 C11  O13  O14 
CONECT      O13    1 C12 
CONECT      O14    2 C12  H14 
xxCONECT      H14    1 O14 
xxCONECT      H16    1 O16 
xxCONECT      H17    1 O17 
CONECT      H20    1 O20 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H09    1 C9  
CONECT     2H09    1 C9  
CONECT     1H07    1 C7  
CONECT     2H07    1 C7  
CONECT     1H06    1 C6  
CONECT     2H06    1 C6  
CONECT     1H02    1 C2  
CONECT     2H02    1 C2  
CONECT     1H04    1 C4  
CONECT     2H04    1 C4  
END
HET    EDT             36
HETNAM     EDT {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-
HETNAM   2 EDT AMINO}-ACETIC ACID
FORMUL      EDT    C10 H16 N2 O8

RESIDUE   EEB     78
CONECT     UN1     3UC2  UC6  UC1* 
CONECT     UC2     3UN1  UN3  UO2  
CONECT     UN3     3UC2  UC4  UHN3 
CONECT     UC4     3UN3  UC5  UO4  
CONECT     UC5     3UC4  UC6  UH5  
CONECT     UC6     3UN1  UC5  UH6  
CONECT     UO2     1UC2  
CONECT     UO4     1UC4  
CONECT     UC1*    4UN1  UC2* UO4* UH1* 
CONECT     UC2*    4UC1* UC3* UO2* UH2* 
CONECT     UO2*    2UC2* UHO2 
CONECT     UC3*    4UC2* UC4* UO3* UH3* 
CONECT     UC4*    4UC3* UO4* UC5* UH4* 
CONECT     UO4*    2UC1* UC4* 
CONECT     UO3*    2UC3* UHO3 
CONECT     UC5*    4UC4* UO5* 1H5* 2H5* 
CONECT     UO5*    2UC5*  PA  
CONECT      PA     4UO5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O1  
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      N2     3 C2   C7   HN2 
CONECT      O1     2 PB   C1  
CONECT      O3     2 C3  EC2  
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      O7     1 C7  
CONECT     EC1     3EC2  EO1  EO2  
CONECT     EC2     4 O3  EC1  EC3  EH2  
CONECT     EC3     4EC2  EC4  1HE3 2HE3 
CONECT     EC4     4EC3  1HE4 2HE4 3HE4 
CONECT     EO1     1EC1  
CONECT     EO2     2EC1  EHO2 
CONECT     UHN3    1UN3  
CONECT     UH5     1UC5  
CONECT     UH6     1UC6  
CONECT     UH1*    1UC1* 
CONECT     UH2*    1UC2* 
CONECT     UHO2    1UO2* 
CONECT     UH3*    1UC3* 
CONECT     UHO3    1UO3* 
CONECT     UH4*    1UC4* 
CONECT     1H5*    1UC5* 
CONECT     2H5*    1UC5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN2    1 N2  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT     EH2     1EC2  
CONECT     1HE3    1EC3  
CONECT     2HE3    1EC3  
CONECT     1HE4    1EC4  
CONECT     2HE4    1EC4  
CONECT     3HE4    1EC4  
CONECT     EHO2    1EO2  
END
HET    EEB             78
HETNAM     EEB URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID
FORMUL      EEB    C21 H33 N3 O19 P2

RESIDUE   EEE     14
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C3  
CONECT      C3     4 O2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    EEE             14
HETNAM     EEE ETHYL ACETATE
FORMUL      EEE    C4 H8 O2

RESIDUE   EFC     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   C1  
CONECT      C1     4 SD   C2  1H1  2H1  
CONECT      C2     4 C1   F2  1H2  2H2  
CONECT      F2     1 C2  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HXT    1 OXT 
END
HET    EFC             21
HETNAM     EFC S,S-(2-FLUOROETHYL)THIOCYSTEINE
FORMUL      EFC    C5 H10 N1 O2 F1 S2

RESIDUE   EFS     14
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C11    4 C12  O2  1H11 2H11 
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    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   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     3CL    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 1H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C10  C11 1H12 2H12 
CONECT      C13    4 F1   F2   F3   C7  
CONECT      C14    3 O1   O2   N   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      HN     1 N   
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    EFZ             30
HETSYN     EFZ DMP-266
HETNAM     EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,
HETNAM   2 EFZ 4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE
FORMUL      EFZ    C14 H9 N1 O2 CL1 F3

RESIDUE   EG1     50
CONECT      S      4 C4   O1   O2   N1  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1     3 S   1HN1 2HN1 
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   N2   O3  
CONECT      O3     1 C7  
CONECT      N2     3 C7   C8   HN2 
CONECT      C8     4 N2   C9  1H8  2H8  
CONECT      C9     4 C8   O4  1H9  2H9  
CONECT      O4     2 C9   C10 
CONECT      C10    4 O4   C11 1H10 2H10 
CONECT      C11    4 C10  O5  1H11 2H11 
CONECT      O5     2 C11  C12 
CONECT      C12    4 O5   C13 1H12 2H12 
CONECT      C13    4 C12  N3  1H13 2H13 
CONECT      N3     3 C13  C14  HN3 
CONECT      C14    3 N3   C15  O6  
CONECT      O6     1 C14 
CONECT      C15    4 C14  N4  1H15 2H15 
CONECT      N4     3 C15 1HN4 2HN4 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HN3    1 N3  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    EG1             50
HETNAM     EG1 AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)
HETNAM   2 EG1 ETHYLAMINOCARBONYLBENZENESULFONAMIDE
FORMUL      EG1    C15 H24 N4 O6 S1

RESIDUE   EG2     43
CONECT      S      4 C4   O1   O2   N1  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1     3 S   1HN1 2HN1 
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   N2   O3  
CONECT      O3     1 C7  
CONECT      N2     3 C7   C8   HN2 
CONECT      C8     4 N2   C9  1H8  2H8  
CONECT      C9     4 C8   O4  1H9  2H9  
CONECT      O4     2 C9   C10 
CONECT      C10    4 O4   C11 1H10 2H10 
CONECT      C11    4 C10  O5  1H11 2H11 
CONECT      O5     2 C11  C12 
CONECT      C12    4 O5   C13 1H12 2H12 
CONECT      C13    4 C12  N3  1H13 2H13 
CONECT      N3     3 C13 1HN3 2HN3 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    EG2             43
HETNAM     EG2 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE
FORMUL      EG2    C13 H21 N3 O5 S1

RESIDUE   EG3     63
CONECT      S      4 C4   O1   O2   N1  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1     3 S   1HN1 2HN1 
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   N2   O3  
CONECT      O3     1 C7  
CONECT      N2     3 C7   C8   HN2 
CONECT      C8     4 N2   C9  1H8  2H8  
CONECT      C9     4 C8   O4  1H9  2H9  
CONECT      O4     2 C9   C10 
CONECT      C10    4 O4   C11 1H10 2H10 
CONECT      C11    4 C10  O5  1H11 2H11 
CONECT      O5     2 C11  C12 
CONECT      C12    4 O5   C13 1H12 2H12 
CONECT      C13    4 C12  N3  1H13 2H13 
CONECT      N3     3 C13  C14  HN3 
CONECT      C14    3 N3   C15  O6  
CONECT      O6     1 C14 
CONECT      C15    4 C14  N4   C16  H15 
CONECT      N4     3 C15 1HN4 2HN4 
CONECT      C16    4 C15  C17 1H16 2H16 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HN3    1 N3  
CONECT      H15    1 C15 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H16    1 C16 
CONECT     2H16    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
HETNAM   2 EG3 BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE
FORMUL      EG3    C22 H30 N4 O6 S1

RESIDUE   EGC    100
CONECT      O1     2 C2   H1  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   O4  1H3  2H3  
CONECT      O4     2 C3   C5  
CONECT      C5     4 O4   C6  1H5  2H5  
CONECT      C6     4 C5   O7  1H6  2H6  
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C9  1H8  2H8  
CONECT      C9     4 C8   O10 1H9  2H9  
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10  C12 1H11 2H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      C14    4 O13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      C20    4 O19  C21 1H20 2H20 
CONECT      C21    4 C20  O22 1H21 2H21 
CONECT      C23    4 O22  C24 1H23 2H23 
CONECT      C24    4 C23  O25 1H24 2H24 
CONECT      C26    4 O25  C27 1H26 2H26 
CONECT      C27    4 C26  O28 1H27 2H27 
CONECT      C29    3 O28  C30  C34 
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 1H36 2H36 3H36 
CONECT      C37    4 C35 1H37 2H37 3H37 
CONECT      C38    4 C35  C39 1H38 2H38 
CONECT      C39    4 C38  C40  C41  C42 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      C41    4 C39 1H41 2H41 3H41 
CONECT      C42    4 C39 1H42 2H42 3H42 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    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-
HETNAM   2 EGC BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-
HETNAM   3 EGC ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL
FORMUL      EGC    C32 H58 O10

RESIDUE   EGD     15
CONECT      CG     4 CD  1HG  2HG  3HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT      HNE    1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
END
HET    EGD             15
HETNAM     EGD N-ETHYLGUANIDINE
FORMUL      EGD    C3 H9 N3

RESIDUE   EGL     10
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   O2  1H2  2H2  
CONECT      O2     2 C2   HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    EGL             10
HETNAM     EGL ETHYLENE GLYCOL
FORMUL      EGL    C2 H6 O2

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  1HC4 2HC4 
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     1HC4    1 C4  
CONECT     2HC4    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   EH5    110
CONECT      CA     4 CB   N2   C1  1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CD2    3 CG   CE2 1HD2 
CONECT      CE1    3 CD1  CZ  1HE1 
CONECT      CE2    3 CD2  CZ  1HE2 
CONECT      CZ     3 CE1  CE2 1HZ  
CONECT      N2     3 CA   C5  1HN2 
CONECT      C1     4 CA   CB1  O1  1H1  
CONECT      CB1    4 C1   N1  1HB1 2HB1 
CONECT      N1     3 CB1  C3   C2  
CONECT      O1     2 C1  1HO1 
CONECT      C3     4 N1   C4  1H3  2H3  
CONECT      C4     4 C3   C27 1H4  2H4  
CONECT      C2     3 N1   C6   O2  
CONECT      C6     4 C2   C7  1H6  2H6  
CONECT      O2     1 C2  
CONECT      C7     4 C6   N3  1H7  2H7  
CONECT      C5     3 N2   O3   C20 
CONECT      O3     1 C5  
CONECT      C10    3 C22  C26 1H10 
CONECT      C22    3 C10  C14 1H22 
CONECT      C14    3 C22  C18  C30 
CONECT      C18    3 C14  C32  C9  
CONECT      C32    3 C18  C26 1H32 
CONECT      C26    3 C10  C32 1H26 
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 1H11 2H11 
CONECT      C23    4 C11  C15 1H23 2H23 
CONECT      C15    4 C23  C19  O5  1H15 
CONECT      C19    4 C15  C33  O8  1H19 
CONECT      C33    4 C19  C27 1H33 2H33 
CONECT      C27    4 C4   C11  C33 1H27 
CONECT      O5     2 C15  C8  
CONECT      C8     4 O5   O8  1H8  2H8  
CONECT      O8     2 C19  C8  
CONECT      C12    3 C24  C28  O10 
CONECT      C24    3 C12  C16  O9  
CONECT      C16    3 C24  C20 1H16 
CONECT      C20    3 C5   C16  C34 
CONECT      C34    3 C20  C28 1H34 
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  1H31 2H31 3H31 
CONECT      C37    4 O9  1H37 2H37 3H37 
CONECT      C36    4 O10  C21 1H36 2H36 
CONECT      C13    3 C25  C29 1H13 
CONECT      C25    3 C13  C17 1H25 
CONECT      C17    3 C25  C21 1H17 
CONECT      C21    3 C36  C17  C35 
CONECT      C35    3 C21  C29 1H35 
CONECT      C29    3 C13  C35 1H29 
CONECT     1H26    1 C26 
CONECT     1H32    1 C32 
CONECT     1H10    1 C10 
CONECT     1H22    1 C22 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H27    1 C27 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H19    1 C19 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H15    1 C15 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1HE1    1 CE1 
CONECT     1HZ     1 CZ  
CONECT     1HE2    1 CE2 
CONECT     1HD2    1 CD2 
CONECT     1HD1    1 CD1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     1HN2    1 N2  
CONECT     1H34    1 C34 
CONECT     1H16    1 C16 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     1H29    1 C29 
CONECT     1H13    1 C13 
CONECT     1H25    1 C25 
CONECT     1H17    1 C17 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HO1    1 O1  
CONECT     1H1     1 C1  
END
HET    EH5            110
HETNAM     EH5 N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-
HETNAM   2 EH5 YL)-PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-
HETNAM   3 EH5 ETHYL]-AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-
HETNAM   4 EH5 DIMETHOXY-BENZAMIDE
FORMUL      EH5    C46 H51 N3 O10

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  CAH  OAM 
CONECT      OAM    1 CAK 
CONECT      CAH    3 CAK  CAG  CAI 
CONECT      CAG    3 CAH  CAC  HAG 
CONECT      CAI    3 CAH  HAI  CAJ 
CONECT      CAJ    3 CAI  HAJ  CAD 
CONECT      CAD    3 CAJ  CAC  CAE 
CONECT      CAE    3 CAD  CAF  CBK 
CONECT      CBK    4 CAE 1HBK 2HBK  CBL 
CONECT      CBL    4 CBK 1HBL 2HBL  CBM 
CONECT      CBM    4 CBL 1HBM 2HBM 3HBM 
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 1HBI 2HBI 
CONECT      CBH    4 CBI  CBG 1HBH 2HBH 
CONECT      CBG    4 CBH  OBF 1HBG 2HBG 
CONECT      OBF    2 CBG  CAS 
CONECT      CAS    3 OBF  CAX  CAT 
CONECT      CAX    3 CAS  CAW  HAX 
CONECT      CAT    3 CAS  HAT  CAU 
CONECT      CAU    3 CAT  HAU  CAV 
CONECT      CAV    3 CAU  N    CAW 
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   1HA  2HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
xxCONECT      HO     1 O   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HAZ    1 CAZ 
CONECT      HBA    1 CBA 
CONECT      HAX    1 CAX 
CONECT     1HBG    1 CBG 
CONECT     2HBG    1 CBG 
CONECT     1HBH    1 CBH 
CONECT     2HBH    1 CBH 
CONECT     1HBI    1 CBI 
CONECT     2HBI    1 CBI 
CONECT      HAA    1 CAA 
CONECT      HAB    1 CAB 
CONECT      HAG    1 CAG 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
CONECT     1HBK    1 CBK 
CONECT     2HBK    1 CBK 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT     1HBM    1 CBM 
CONECT     2HBM    1 CBM 
CONECT     3HBM    1 CBM 
CONECT      HAR    1 CAR 
CONECT      HAQ    1 CAQ 
CONECT      HAP    1 CAP 
CONECT      HAO    1 CAO 
CONECT      HAN    1 CAN 
CONECT      HAT    1 CAT 
CONECT      HAU    1 CAU 
END
HET    EHA             70
HETSYN     EHA 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]
HETSYN   2 EHA INDOL-1-YL}ETHANOIC ACID
HETNAM     EHA (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-
HETNAM   2 EHA INDOL-1-YL)ACETIC ACID
FORMUL      EHA    C33 H31 N1 O5

RESIDUE   EHD     42
CONECT      O18    1 C14 
CONECT      C14    3 O18  N12  C15 
CONECT      C15    3 C14  C19  C16 
CONECT      C19    4 C15  O22 1H19 2H19 
CONECT      O22    2 C19  C20 
CONECT      C20    3 O22  C21  O23 
CONECT      O23    1 C20 
CONECT      C16    3 C15  C21  C17 
CONECT      C17    3 C16  H17  C13 
CONECT      C21    4 C20  C16  O24  C25 
CONECT      O24    2 C21  H24 
CONECT      C25    4 C21 1H25 2H25  C31 
CONECT      C31    4 C25 1H31 2H31 3H31 
CONECT      N12    3 C14  C13  C11 
CONECT      C11    4 N12 1H11 2H11  C8  
CONECT      C8     3 C11  C7   C9  
CONECT      C7     3 C8   H7   C6  
CONECT      C6     3 C7   C1   C5  
CONECT      C5     3 C6   C4   N10 
CONECT      N10    2 C5   C9  
CONECT      C9     3 C8   N10  C13 
CONECT      C13    3 C17  N12  C9  
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C5   C3   H4  
CONECT      H24    1 O24 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H17    1 C17 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H7     1 C7  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    EHD             42
HETSYN     EHD CAMPTOTHECIN
HETNAM     EHD 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-
HETNAM   2 EHD DIBENZO[B,H]FLUORENE-3,13-DIONE
FORMUL      EHD    C20 H16 N2 O4

RESIDUE   EHM     19
CONECT      O4     2 C4   HO4 
CONECT      C4     4 O4   C3  1H4  2H4  
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     1H4     1 C4  
CONECT     2H4     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   EHP     24
CONECT      N      3 CA  1HN  2HN  
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  1HB  2HB  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     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   EIC     52
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H1O 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H1O    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    EIC             52
HETSYN     EIC 9,12-LINOLEIC ACID
HETNAM     EIC LINOLEIC ACID
FORMUL      EIC    C18 H32 O2

RESIDUE   EIN     48
CONECT      C14    3 C2   C15  C4  
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  O1   C1  
CONECT      C1     3 C17  C2   H1  
CONECT      C2     3 C14  C1   H2  
CONECT      O1     2 C17  C3  
CONECT      C3     4 O1  1H3  2H3  3H3  
CONECT      C4     3 C14  C9   C5  
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 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      P1     4 C10  O4   O5   O6  
CONECT      O4     1 P1  
CONECT      O5     2 P1   HO5 
CONECT      O6     2 P1   HO6 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    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]
HETNAM   2 EIN AMINO}-2-METHYLPROPYLPHOSPHONIC ACID
FORMUL      EIN    C17 H22 N1 O6 P1 S1

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 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13  C14  H12 
CONECT      C13    4 C12  O15 1H13 2H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      O15    2 C13  H15 
CONECT      H15    1 O15 
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
xxCONECT      HO6    1 O6  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    EIP             29
HETNAM     EIP 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
FORMUL      EIP    C5 H14 O8 P2

RESIDUE   EIT     50
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O3P    2 P   3HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2*  CB' 
CONECT      CB'    4 O2*  CC' 1HB' 2HB' 
CONECT      CC'    4 CB'  ND' 1HC' 2HC' 
CONECT      ND'    3 CC'  CH'  CE' 
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*  H3T 
CONECT      O1P    1 P   
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT     1HC'    1 CC' 
CONECT     2HC'    1 CC' 
CONECT      HH'    1 CH' 
CONECT      HG'    1 CG' 
CONECT      HE'    1 CE' 
xxCONECT     2HOP    1 O2P 
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-
HETNAM   2 EIT 5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-
HETNAM   3 EIT TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      EIT    C15 H21 N4 O9 P1

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  1HC6 2HC6 
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 1HX6 2HX6 
CONECT      OX6    2 CX6 HOX6 
CONECT      CB     4 NZ   CF  1HCB 2HCB 
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  1HCG 2HCG 
CONECT      CD     4 CG   CE  1HCD 2HCD 
CONECT      CE     4 O1   CD  1HCE 2HCE 
CONECT      CX     3 CE2  OX   NX  
CONECT      OX     1 CX  
CONECT      NX     3 CX   CXG  HNX 
CONECT      CXG    4 NX   CXD 1HXG 2HXG 
CONECT      CXD    4 CXG  CXE 1HXD 2HXD 
CONECT      CXE    4 OX1  CXD 1HXE 2HXE 
CONECT      HO6    1 O6  
CONECT     1HC6    1 C6  
CONECT     2HC6    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  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT      HN     1 N   
CONECT     HCD1    1 CD1 
CONECT      HCZ    1 CZ  
CONECT     HCD2    1 CD2 
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HNX    1 NX  
CONECT     1HXG    1 CXG 
CONECT     2HXG    1 CXG 
CONECT     1HXD    1 CXD 
CONECT     2HXD    1 CXD 
CONECT     1HXE    1 CXE 
CONECT     2HXE    1 CXE 
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     1HX6    1 CX6 
CONECT     2HX6    1 CX6 
CONECT     HOX6    1 OX6 
END
HET    EJT             87
HETNAM     EJT 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-
HETNAM   2 EJT METHYAZIDO-BENZENE
FORMUL      EJT    C27 H41 N5 O14

RESIDUE   EKE     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   HA   C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE2  OE1 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  HOE2 
CONECT      C      4 CA   H    O    CMK 
CONECT      O      2 C    HO  
CONECT      CMK    4 C   1HMK 2HMK 3HMK 
xxCONECT     HOE2    1 OE2 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H      1 C   
CONECT      HO     1 O   
CONECT     1HMK    1 CMK 
CONECT     2HMK    1 CMK 
CONECT     3HMK    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   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 1H11 2H11 3H11 
CONECT      C12    3 C10  C13  C16 
CONECT      C13    3 C12  C14  C19 
CONECT      C14    3 C9   C13  C15 
CONECT      C15    4 C14 1H15 2H15 3H15 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    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   ELA     54
CONECT      CA     4 C    C3  1HA  2HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      C3     4 CA   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    ELA             54
HETNAM     ELA 9-OCTADECENOIC ACID
FORMUL      ELA    C18 H34 O2

RESIDUE   ELD     55
CONECT      C1     3 N1   O2   C2  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      O2     1 C1  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    ELD             55
HETSYN     ELD ELAIDOYLAMIDE
HETNAM     ELD (9E)-OCTADEC-9-ENAMIDE
FORMUL      ELD    C18 H35 N1 O1

RESIDUE   ELI     39
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C10  C4  
CONECT      C4     3 C3   C11  C5  
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 1H17 2H17 3H17 
CONECT      C18    4 C15  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C23 1H20 2H20 
CONECT      C23    4 C20  C26 1H23 2H23 
CONECT      C26    4 C23  C43 1H26 2H26 
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     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
xxCONECT     HO45    1 O45 
END
HET    ELI             39
HETNAM     ELI 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)
HETNAM   2 ELI HEXANOIC ACID
FORMUL      ELI    C17 H18 O4

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   1HA1 2HA1 3HA1 
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  1H2A 2H2A 3H2A 
CONECT      C5     3 C6   C4   C5A 
CONECT      C5A    4 C5   O2  1H5A 2H5A 
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 
xxCONECT      HO4    1 O4  
xxCONECT      HO5    1 O5  
xxCONECT      HO7    1 O7  
CONECT      HO1    1 O1  
xxCONECT      HO8    1 O8  
CONECT      HC6    1 C6  
CONECT      HB1    1 CB1 
CONECT      HG1    1 CG1 
CONECT      HB2    1 CB2 
CONECT      HG2    1 CG2 
CONECT      HCD    1 CD  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     3HA1    1 CA1 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H4A    1 C4A 
END
HET    ELP             48
HETNAM     ELP (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)
HETNAM   2 ELP METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-
HETNAM   3 ELP PHENYLETHYLPHOSPHONIC ACID
FORMUL      ELP    C16 H20 N2 O8 P2

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 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB   H2B 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O3A  O1A  O2A  C5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O3A    2 PB   PA  
CONECT      C5*    4 PA  1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  C4* 
CONECT      C4*    4 O5* 1H4* 2H4*  C1* 
CONECT      C1*    4 C4* 1H1* 2H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    EMA             40
HETSYN     EMA 9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE
HETNAM     EMA (ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-
HETNAM   2 EMA DIPHOSPHATE
FORMUL      EMA    C8 H14 N5 O10 P3

RESIDUE   EMB     16
CONECT      C1     4 C2  3H1  2H1  1H1  
CONECT      C2     4 C1   O1  2H2  1H2  
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  3H4  2H4  1H4  
CONECT     3H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT      H1     1 N1  
CONECT     3H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H4     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     4HG    C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     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  1H7  2H7  3H7  
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 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C10  C16 1H17 2H17 
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 1H25 2H25 3H25 
CONECT      C26    4 O22 1H26 2H26 3H26 
CONECT      H3     1 N3  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H20    1 C20 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    EMD             53
HETNAM     EMD 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-
HETNAM   2 EMD QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-
HETNAM   3 EMD 2-ONE
FORMUL      EMD    C22 H23 N3 O4 S1

RESIDUE   EMM     14
CONECT      C1     3 N    C3   H1  
CONECT      C2     4 N   1H2C 2H2C 3H2C 
CONECT      C      3 O    N    OXT 
CONECT      O      1 C   
CONECT      N      3 C1   C2   C   
CONECT      C3     3 C1  1H3C 2H3C 
CONECT      OXT    2 C    HXT 
CONECT      H1     1 C1  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
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   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  1H10 2H10 3H10 
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      HO3    1 O3  
CONECT      H17    1 O17 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H16    1 C16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
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  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   N4   H4  
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      C6     4 N4   C7  1H6  2H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 O3  1H8  2H8  3H8  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HO1    1 O1  
CONECT      HN4    1 N4  
END
HET    EMP             29
HETNAM     EMP 2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-
HETNAM   2 EMP PENTOPYRANOSIDE
FORMUL      EMP    C8 H17 N1 O3

RESIDUE   EMR     23
CONECT      O1     2 C2   C6  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C5   C1' 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 O1   C5  1H6  2H6  
CONECT      C1'    4 N4   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  N2' 1H2' 2H2' 
CONECT      N2'    3 C2' 1HN2 2HN2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1HN2    1 N2' 
CONECT     2HN2    1 N2' 
END
HET    EMR             23
HETNAM     EMR N-AMINOETHYLMORPHOLINE
FORMUL      EMR    C6 H14 N2 O1

RESIDUE   EMT     23
CONECT      SD     2 CE1 HG   
CONECT     HG      2 SD   C1  
CONECT      C1     4HG   1H1  2H1   C2  
CONECT      C2     4 C1  1H2  2H2  3H2  
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      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HG1    1 CG1 
CONECT      HE2    1 CE2 
xxCONECT      HO     1 OD2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    EMT             23
HETNAM     EMT 2-(ETHYLMERCURI-THIO)-BENZOIC ACID
FORMUL      EMT    C9 H10 O2 HG1 S1

RESIDUE   ENA     61
CONECT      C8     3 N9   C5   N3  
CONECT      N9     3 C8   C1*  C4  
CONECT      C5     3 C8   C6   N7  
CONECT      N3     2 C8   C2  
CONECT      C1*    4 N9   O2*  C2*  H1* 
CONECT      C4     3 N9   N7   H4  
CONECT      C6     3 C5   N1   N6  
CONECT      N7     2 C5   C4  
CONECT      C2     3 N3   N1   H2  
CONECT      O2*    2 C1*  C4* 
CONECT      C2*    4 C1*  C3*  O4*  H2* 
CONECT      N1     3 C6   C2   C10 
CONECT      N6     2 C6   C9  
CONECT      C4*    4 O2*  C3*  C5*  H4* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O4*    2 C2* 4HO* 
CONECT      C10    3 N1   C9   H10 
CONECT      C9     3 N6   C10  H9  
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O3*    2 C3* 3HO* 
CONECT      O5*    2 C5*  P1  
CONECT      P1     4 O5*  O2   O1   O3  
CONECT      O2     2 P1   P2  
CONECT      O1     1 P1  
CONECT      O3     2 P1   HO3 
CONECT      P2     4 O2   O4   O5   O6  
CONECT      O4     2 P2   C6* 
CONECT      O5     1 P2  
CONECT      O6     2 P2   HO6 
CONECT      C6*    4 O4   C7* 1H6* 2H6* 
CONECT      C7*    4 C6*  O6*  C8*  H7* 
CONECT      O6*    2 C7*  C9* 
CONECT      C8*    4 C7*  C0*  O7*  H8* 
CONECT      C9*    4 O6*  C0*  O7   H9* 
CONECT      C0*    4 C8*  C9*  O8*  H0* 
CONECT      O7*    2 C8* 7HO* 
CONECT      O8*    2 C0* 8HO* 
CONECT      O7     2 C9*  HO7 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     4HO*    1 O4* 
CONECT     3HO*    1 O3* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      HO3    1 O3  
xxCONECT      HO6    1 O6  
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H7*    1 C7* 
CONECT     7HO*    1 O7* 
CONECT      H8*    1 C8* 
CONECT     8HO*    1 O8* 
CONECT      H0*    1 C0* 
CONECT      H9*    1 C9* 
CONECT      HO7    1 O7  
END
HET    ENA             61
HETNAM     ENA ETHENO-NAD
FORMUL      ENA    C17 H23 N5 O14 P2

RESIDUE   ENB     82
CONECT      C1     4 C2   C15  N1   H1  
CONECT      C2     3 C1   C26  H2  
CONECT      N1     3 C1   C3   HN1 
CONECT      C3     3 N1   O1   C4  
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   O2   C12 
CONECT      C12    4 C11  N3   C20  H12 
CONECT      O2     1 C11 
CONECT      N3     3 C12  C13  HN3 
CONECT      C13    3 N3   O4   O3  
CONECT      O3     2 C13  C14 
CONECT      O4     1 C13 
CONECT      C14    4 O3   C23  C24  C25 
CONECT      C15    4 C1   C16 1H15 2H15 
CONECT      C16    4 C15  C17  C19  H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  N4  1H18 2H18 
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 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      C23    4 C14 1H23 2H23 3H23 
CONECT      C24    4 C14 1H24 2H24 3H24 
CONECT      C25    4 C14 1H25 2H25 3H25 
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 1H28 2H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H26    1 C26 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      HN4    1 N4  
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT      HN2    1 N2  
CONECT      H12    1 C12 
CONECT      HN3    1 N3  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
END
HET    ENB             82
HETSYN     ENB (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-
HETSYN   2 ENB METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-
HETSYN   3 ENB PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
HETNAM     ENB ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-
HETNAM   2 ENB VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-
HETNAM   3 ENB OXOPYRROLIDIN-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  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      H      1 C   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    ENC             10
HETNAM     ENC ETHYL ISOCYANIDE
FORMUL      ENC    C3 H6 N1

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    3CL1   C12  C10 
CONECT      C12    3CL2   C11  C5  
CONECT      C5     4CL3   C12  C    C8  
CONECT      C      4 C5   C9   C7  1H   
CONECT      C9     4 C    C10  C6  1H9  
CONECT      C10    4CL    C11  C9   C8  
CONECT      C8     4CL8  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   1H1  2H1  3H1  
CONECT     1H1     1 CN  
CONECT     2H1     1 CN  
CONECT     3H1     1 CN  
CONECT     1H9     1 C9  
CONECT     1H      1 C   
END
HET    ENH             24
HETNAM     ENH 1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA-
HETNAM   2 ENH TRICYCLO[5.2.1.0(2,6)]DEC-8-ENE-3,5-DIONE
FORMUL      ENH    C10 H5 N1 O2 CL6

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  1H3  2H3  
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     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT      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* 1H5* 2H5* 
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* 1H0* 2H0* 
CONECT      C9*    4 C0*  O8*  C8*  H9* 
CONECT      O8*    2 C9*  C6* 
CONECT      C8*    4 C9*  O7*  C7*  H8* 
CONECT      O7*    2 C8* 7HO* 
CONECT      C7*    4 C8*  O6*  C6*  H7* 
CONECT      O6*    2 C7* 6HO* 
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 
CONECT      H1     1 C1  
CONECT      H9     1 C9  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      HO3    1 O3* 
xxCONECT      HO7    1 O7  
xxCONECT      HO8    1 O8  
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      HO1    1 O1  
xxCONECT      HO4    1 O4  
CONECT     1H0*    1 C0* 
CONECT     2H0*    1 C0* 
CONECT      H9*    1 C9* 
CONECT     7HO*    1 O7* 
CONECT      H8*    1 C8* 
CONECT     6HO*    1 O6* 
CONECT      H7*    1 C7* 
CONECT      H6*    1 C6* 
CONECT      HO6    1 O6  
END
HET    ENP             66
HETNAM     ENP ETHENO-NADP
FORMUL      ENP    C17 H24 N5 O17 P3

RESIDUE   ENT     49
CONECT      O6     2 S1   HO6 
CONECT      S1     4 O6   N1   O4   O5  
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      N1     3 S1   C5   HN1 
CONECT      C5     3 N1   C2   C4  
CONECT      C4     3 C5   C1   H4  
CONECT      C1     3 C4   C3   H1  
CONECT      C2     3 C5   C6   H2  
CONECT      C6     3 C2   C3   C8  
CONECT      C8     4 C6   N2  1H8  2H8  
CONECT      N2     3 C8   C9   C11 
CONECT      C9     4 N2   C10  C7   H9  
CONECT      C10    3 C9   N3   O3  
CONECT      O3     1 C10 
CONECT      N3     3 C10  C16  HN3 
CONECT      C16    4 N3  1H16 2H16 3H16 
CONECT      C7     4 C9   C3  1H7  2H7  
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 1H15 2H15 3H15 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      HN3    1 N3  
CONECT      H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      HO6    1 O6  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
END
HET    ENT             49
HETNAM     ENT 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-
HETNAM   2 ENT ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
FORMUL      ENT    C16 H23 N3 O6 S1

RESIDUE   ENX     92
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
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  1H8C 2H8C 
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 1H26 2H26 
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 1H34 2H34 3H34 
CONECT     CL35    1 C13 
CONECT      C36    4 C18 1H36 2H36 3H36 
CONECT      O37    1 C23 
CONECT      C38    4 C25  C39  O41  H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C27  C39 1H40 2H40 
CONECT      O41    2 C38  H41 
CONECT      C42    3 O29  N43  O44 
CONECT      N43    3 C42 1H43 2H43 
CONECT      O44    1 C42 
CONECT      O45    1 C9  
CONECT      O46    1 C28 
CONECT      O47    2 C28  H47 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H31    1 O31 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H32    1 O32 
CONECT      H12    1 C12 
CONECT      H33    1 O33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H38    1 C38 
CONECT      H27    1 C27 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
xxCONECT      H47    1 O47 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H41    1 O41 
CONECT     1H43    1 N43 
CONECT     2H43    1 N43 
END
HET    ENX             92
HETNAM     ENX ENACYLOXIN IIA
FORMUL      ENX    C33 H45 N1 O11 CL2

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  1H7  2H7  
CONECT      C8     4 C7   N1  1H8  2H8  
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     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 1HAM 2HAM 
CONECT      CAQ    3 CAM  OAA  NAO 
CONECT      OAA    1 CAQ 
CONECT      NAO    3 CAQ  CAS  HAO 
CONECT      CAS    3 NAO  CAJ  CAL 
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 1HAN 2HAN 
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     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HAO    1 NAO 
CONECT      HAJ    1 CAJ 
CONECT      HAI    1 CAI 
CONECT      HAK    1 CAK 
CONECT      HAP    1 NAP 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
xxCONECT      HAH    1 OAH 
xxCONECT      HAG    1 OAG 
CONECT      HAL    1 CAL 
END
HET    EOB             36
HETSYN     EOB 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,
HETSYN   2 EOB 1DIYL)DIPHOSPHONIC ACID
HETNAM     EOB {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}
HETNAM   2 EOB BIS(PHOSPHONIC ACID)
FORMUL      EOB    C10 H14 N2 O8 P2

RESIDUE   EOD     55
CONECT      O1     1 C1  
CONECT      C1     3 O1   C2   O2  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  O3   C13  H12 
CONECT      O3     2 C12  C13 
CONECT      C13    4 C12  O3   C14  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO2    1 O2  
END
HET    EOD             55
HETSYN     EOD (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID,
HETSYN   2 EOD LEUKOTOXIN B, (+-)-VERNOLIC ACID
HETNAM     EOD 11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID
FORMUL      EOD    C18 H34 O3

RESIDUE   EOH      9
CONECT      C1     4 C2   O   1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      O      2 C1   HO  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      HO     1 O   
END
HET    EOH              9
HETNAM     EOH ETHANOL
FORMUL      EOH    C2 H6 O1

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 1HAL 2HAL 
CONECT      CAP    3 CAL  OAB  NAN 
CONECT      OAB    1 CAP 
CONECT      NAN    3 CAP  CAJ  HAN 
CONECT      CAJ    4 NAN  CAI 1HAJ 2HAJ 
CONECT      CAI    4 CAJ  NAM 1HAI 2HAI 
CONECT      NAM    3 CAI  CAO  HAM 
CONECT      CAO    3 NAM  OAA  CAK 
CONECT      OAA    1 CAO 
CONECT      CAK    4 CAO  PAQ 1HAK 2HAK 
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     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HAN    1 NAN 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT      HAM    1 NAM 
CONECT     1HAK    1 CAK 
CONECT     2HAK    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,
HETSYN   2 EOP 1DIYL)DIPHOSPHONIC ACID
HETNAM     EOP {ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}
HETNAM   2 EOP BIS(PHOSPHONIC ACID)
FORMUL      EOP    C6 H14 N2 O8 P2

RESIDUE   EOT     62
CONECT      C15    3 C14  C16  N3  
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C12  H17 
CONECT      C12    3 C17  C11  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C15  C13  H14 
CONECT      N3     3 C15  C18  HN3 
CONECT      C18    3 N3   N4   S1  
CONECT      S1     1 C18 
CONECT      N4     3 C18  C19  HN4 
CONECT      C19    4 N4   C20 1H19 2H19 
CONECT      C20    4 C19  O9  1H20 2H20 
CONECT      O9     2 C20  HO9 
CONECT      C11    4 C12  C1  1H11 2H11 
CONECT      C1     4 C11  C2   N1   H1  
CONECT      C2     4 C1   N2  1H2  2H2  
CONECT      N1     3 C1   C7   C9  
CONECT      C9     4 N1   C10 1H9  2H9  
CONECT      C10    3 C9   O7   O8  
CONECT      O7     1 C10 
CONECT      O8     2 C10  HO8 
CONECT      C7     4 N1   C8  1H7  2H7  
CONECT      C8     3 C7   O5   O6  
CONECT      O5     1 C8  
CONECT      O6     2 C8   HO6 
CONECT      N2     3 C2   C3   C5  
CONECT      C5     4 N2   C6  1H5  2H5  
CONECT      C6     3 C5   O3   O4  
CONECT      O3     1 C6  
CONECT      O4     2 C6   HO4 
CONECT      C3     4 N2   C4  1H3  2H3  
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     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      HO9    1 O9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT      HO8    1 O8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      HO6    1 O6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HO4    1 O4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT      HO2    1 O2  
END
HET    EOT             62
HETNAM     EOT [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-
HETNAM   2 EOT HYDROXY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL
HETNAM   3 EOT -AMINO]-ACETIC ACID
FORMUL      EOT    C20 H28 N4 O9 S1

RESIDUE   EOX      8
CONECT      O      1 C1  
CONECT      C1     4 O    C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    EOX              8
HETNAM     EOX ETHYLOXY GROUP
FORMUL      EOX    C2 H5 O1

RESIDUE   EOZ     39
CONECT      OAD    2 PAX  HAD 
CONECT      PAX    4 OAD  CAN  OAH  OAG 
CONECT      OAH    2 PAX  HAH 
CONECT      OAG    1 PAX 
CONECT      CAN    4 PAX  CAS 1HAN 2HAN 
CONECT      CAS    3 CAN  NAP  OAB 
CONECT      OAB    1 CAS 
CONECT      NAP    3 CAS  CAU  HAP 
CONECT      CAU    3 NAP  CAL  CAK 
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 1HAO 2HAO 
CONECT      PAY    4 CAO  OAI  OAE  OAJ 
CONECT      OAI    2 PAY  HAI 
CONECT      OAE    2 PAY  HAE 
CONECT      OAJ    1 PAY 
xxCONECT      HAA    1 OAA 
CONECT      HAL    1 CAL 
CONECT      HAP    1 NAP 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
xxCONECT      HAD    1 OAD 
xxCONECT      HAH    1 OAH 
CONECT      HAK    1 CAK 
CONECT      HAQ    1 NAQ 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
xxCONECT      HAI    1 OAI 
xxCONECT      HAE    1 OAE 
CONECT      HAM    1 CAM 
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 1H16 2H16 3H16 
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  1H6  2H6  3H6  
CONECT      C3     4 C5   C21  O2   H3  
CONECT      C21    4 C3   C24 1H21 2H21 
CONECT      C24    4 C21  O26  C27  H24 
CONECT      O26    2 C24  C27 
CONECT      C27    4 C24  O26  C32  H27 
CONECT      C32    4 C27  C35 1H32 2H32 
CONECT      C35    4 C32  C38 1H35 2H35 
CONECT      C38    4 C35  C41 1H38 2H38 
CONECT      C41    4 C38  C43  C47  H41 
CONECT      C43    4 C41 1H43 2H43 3H43 
CONECT      C47    4 C41  O49  C51  H47 
CONECT      O49    2 C47  H49 
CONECT      C51    4 C47  C53  C57  H51 
CONECT      C53    4 C51 1H53 2H53 3H53 
CONECT      C57    3 C51  O58  C59 
CONECT      O58    1 C57 
CONECT      C59    4 C57  C64  C60  C68 
CONECT      C64    4 C59 1H64 2H64 3H64 
CONECT      C60    4 C59 1H60 2H60 3H60 
CONECT      C68    4 C59  O70  C72  H68 
CONECT      O70    2 C68  H70 
CONECT      C72    4 C68  C75 1H72 2H72 
CONECT      C75    3 C72  O2   O76 
CONECT      O2     2 C3   C75 
CONECT      O76    1 C75 
CONECT      H3     1 C3  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H24    1 C24 
CONECT      H27    1 C27 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H41    1 C41 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      H47    1 C47 
CONECT      H49    1 O49 
CONECT      H51    1 C51 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     3H60    1 C60 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     3H64    1 C64 
CONECT      H68    1 C68 
CONECT      H70    1 O70 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    EP              73
HETNAM     EP  EPOTHILONE A
FORMUL      EP     C26 H39 N1 O6 S1

RESIDUE   EP1     36
CONECT      O2S    1 S   
CONECT      S      4 O2S  C11  O3S  O1S 
CONECT      O3S    1 S   
CONECT      O1S    2 S    H1S 
CONECT      C11    4 S    C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  N1  1H9  2H9  
CONECT      N1     3 C9   C6   C2  
CONECT      C2     4 N1  1H2  2H2   C3  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C7   C5  
CONECT      C5     4 N4  1H5  2H5   C6  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C7     4 N4   C8  1H7  2H7  
CONECT      C8     4 C7   O8  1H8  2H8  
CONECT      O8     2 C8   HO8 
CONECT      HO8    1 O8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H1S    1 O1S 
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   EPA     52
CONECT      C1     3 OA   OB   C2  
CONECT      OA     2 C1   HOA 
CONECT      OB     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      HOA    1 OA  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    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  1H51 2H51 3H51 
CONECT      O41    2 C4   C5  
CONECT      C5     4 C51  O41  C4   C6  
CONECT      C4     4 O41  C5   C3   H4  
CONECT      C16    3 O16  C15  O1  
CONECT      O1     2 C16  C2  
CONECT      C2     4 O1   H3   C20  C3  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C20    3 C2   C22  C21 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    3 C20  H22  C23 
CONECT      C23    3 C22  C24  N26 
CONECT      N26    2 C23  C25 
CONECT      C25    3 N26  S1   C27 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C24    3 C23  H24  S1  
CONECT      S1     2 C25  C24 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13  H14  O14 
CONECT      O14    2 C14  H2  
CONECT      C13    4 C14  C12  C29  C30 
CONECT      C29    4 C13 1H29 2H29 3H29 
CONECT      C30    4 C13 1H30 2H30 3H30 
CONECT      C12    3 C13  C11  O12 
CONECT      O12    1 C12 
CONECT      C11    4 C12  C10  H11  C28 
CONECT      C28    4 C11 1H28 2H28 3H28 
CONECT      C10    4 C11  O10  H1   C9  
CONECT      O10    2 C10  H10 
CONECT      C9     4 C10  C8   H9   C91 
CONECT      C91    4 C9  1H91 2H91 3H91 
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      H10    1 O10 
CONECT      H1     1 C10 
CONECT      H11    1 C11 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      H14    1 C14 
CONECT      H2     1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H3     1 C2  
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     3H91    1 C91 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
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-
HETNAM   3 EPB DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE
FORMUL      EPB    C27 H41 N1 O6 S1

RESIDUE   EPC     38
CONECT      C      4 N2   P2   CA  1H1C 
CONECT      N2     2 C    C4A 
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O1   C4  
CONECT      O1     2 C3   HO1 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    3 N2   C4  1H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5  1HC6 
CONECT      C5A    4 C5   O2  1H5A 2H5A 
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   1HCA 2HCA 3HCA 
xxCONECT      HO4    1 O4  
xxCONECT      HO5    1 O5  
xxCONECT      HO8    1 O8  
xxCONECT      HO6    1 O6  
CONECT      HO1    1 O1  
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
CONECT     3HCA    1 CA  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1HC6    1 C6  
CONECT     1H4A    1 C4A 
CONECT     1H1C    1 C   
END
HET    EPC             38
HETNAM     EPC (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)
HETNAM   2 EPC METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC
HETNAM   3 EPC ACID
FORMUL      EPC    C10 H16 N2 O8 P2

RESIDUE   EPD     75
CONECT      C51    4 C5  1H51 2H51 3H51 
CONECT      C5     3 C51  C6   C4  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   O1   C20  H2  
CONECT      C20    3 C2   C21  C22 
CONECT      C21    4 C20 1H21 2H21 3H21 
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 1H27 2H27 3H27 
CONECT      N26    2 C23  C25 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C91  C10  H9  
CONECT      C91    4 C9  1H91 2H91 3H91 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  H3  
CONECT      C11    4 C10  C12  C28  H11 
CONECT      C28    4 C11 1H28 2H28 3H28 
CONECT      C12    3 C11  C13  O12 
CONECT      O12    1 C12 
CONECT      C13    4 C12  C14  C30  C29 
CONECT      C30    4 C13 1H30 2H30 3H30 
CONECT      C29    4 C13 1H29 2H29 3H29 
CONECT      C14    4 C13  C15  O14  H14 
CONECT      O14    2 C14  H1  
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  O1   O16 
CONECT      O16    1 C16 
CONECT      O1     2 C2   C16 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     3H91    1 C91 
CONECT      H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT      H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      H1     1 O14 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H11    1 C11 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H10    1 C10 
CONECT      H3     1 O10 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
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  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C5   C7  
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C7     4 N4   C8  1H7  2H7  
CONECT      C8     4 C7   O8  1H8  2H8  
CONECT      O8     2 C8   HO8 
CONECT      C9     4 N1   C10 1H9  2H9  
CONECT      C10    4 C9   S   1H10 2H10 
CONECT      S      4 C10  O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3HOS    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  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 O1   C8  1H7  2H7  
CONECT      C8     4 C7   C9   O8   H8  
CONECT      C9     4 C8   O8  1H9  2H9  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
END
HET    EPG             32
HETSYN     EPG 2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     EPG 2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,
HETNAM   2 EPG 4,5-TRIOL
FORMUL      EPG    C9 H16 O7

RESIDUE   EPH    117
CONECT      C1     4 C2   O2  1H1  2H1  
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 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C37    4 C2   O5  1H37 2H37 
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  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    4 C16  C35 1H17 2H17 
CONECT      C35    4 C17  C36 1H35 2H35 
CONECT      C36    4 C35 1H36 2H36 3H36 
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 1H38 2H38 
CONECT      C39    4 C38  N1  1H39 2H39 
CONECT      N1     3 C39 1HN1 2HN1 
xxCONECT      HO6    1 O6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    EPH            117
HETNAM     EPH L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-
HETNAM   2 EPH PHOSPHATIDYLETHANOLAMINE
FORMUL      EPH    C39 H68 N1 O8 P1

RESIDUE   EPI     23
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C1'  H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C1'    4 C4   C2' 1H1' 2H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    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  1H2C 2H2C 
CONECT      C3     4 C2   C4   N1   H3  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
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     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      HA     1 N1  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H9     1 C9  
END
HET    EPJ             27
HETSYN     EPJ (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]
HETSYN   2 EPJ HEPTANE
HETNAM     EPJ EPIBATIDINE
FORMUL      EPJ    C11 H13 N2 CL1

RESIDUE   EPM     67
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   N    C3   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   S1  1H4  2H4  
CONECT      S1     2 C4   C5  
CONECT      C5     4 S1  1H5  2H5  3H5  
CONECT      N      3 C2   C6   HN  
CONECT      C6     3 N    C7   O3  
CONECT      O3     1 C6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN     1 N   
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
xxCONECT      HO2    1 O2  
END
HET    EPM             67
HETNAM     EPM N-PALMITOYL-L-METHIONINE
FORMUL      EPM    C21 H41 N1 O3 S1

RESIDUE   EPN     25
CONECT      C1     4 C2   O17 1H1  2H1  
CONECT      O17    2 C1   H17 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O18 1H3  2H3  
CONECT      O18    2 C3   C8  
CONECT      C4     3 C5   C9   H4  
CONECT      C5     3 C4   C6   N11 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H17    1 O17 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     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     11
CONECT      O1     1 C1  
CONECT      C1     2 O1   C2  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     2 C3   O4  
CONECT      O4     1 C4  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO2    1 O2  
END
HET    EPO             11
HETNAM     EPO 1-OXO-(2-HYDROXYBUTYL)-4-OXO GROUP
FORMUL      EPO    C4 H4 O3

RESIDUE   EPQ     30
CONECT      NQ     3 CQA 1HNQ 2HNQ 
CONECT      CQA    4 NQ   CQB  CC   HQA 
CONECT      CQB    4 CQA  CG  1HQB 2HQB 
CONECT      CC     4 CQA  CMK  OQ   HC  
CONECT      CMK    4 CC  1HMK 2HMK 3HMK 
CONECT      OE1    1 CD  
CONECT      CD     3 OE1  CG   NE2 
CONECT      CG     4 CQB  CD  1HG  2HG  
CONECT      NE2    3 CD   CH1  CH2 
CONECT      CH1    4 NE2 1HH1 2HH1 3HH1 
CONECT      CH2    4 NE2 1HH2 2HH2 3HH2 
CONECT      OQ     2 CC   HOQ 
CONECT     1HNQ    1 NQ  
CONECT     2HNQ    1 NQ  
CONECT      HQA    1 CQA 
CONECT     1HQB    1 CQB 
CONECT     2HQB    1 CQB 
CONECT      HC     1 CC  
CONECT     1HMK    1 CMK 
CONECT     2HMK    1 CMK 
CONECT     3HMK    1 CMK 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HH1    1 CH1 
CONECT     2HH1    1 CH1 
CONECT     3HH1    1 CH1 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     3HH2    1 CH2 
CONECT      HOQ    1 OQ  
END
HET    EPQ             30
HETNAM     EPQ (4S,5R)-4-AMINO-5-HYDROXY-N,N-DIMETHYLHEXANAMIDE
FORMUL      EPQ    C8 H18 N2 O2

RESIDUE   EPS     34
CONECT      C1     3 C6   C2   C10 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     4 C2   H3   O3   C4  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      C5     4 C4   O5   H5   C6  
CONECT      C6     4 C1   C5  1H6  2H6  
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   C9   C8  
CONECT      C8     3 C7  1H8  2H8  
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 
xxCONECT      H91    1 O91 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
xxCONECT      H12    1 O12 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    EPS             34
HETSYN     EPS 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE
HETNAM     EPS 5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)
HETNAM   2 EPS CYCLOHEX-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  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      O4     2 C4   HO4 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      HO4    1 O4  
END
HET    EPT             34
HETNAM     EPT HEPTANYL-P-PHENOL
FORMUL      EPT    C13 H20 O1

RESIDUE   EPU     73
CONECT     UN1     3UC2  UC6  UC1* 
CONECT     UC2     3UN1  UN3  UO2  
CONECT     UN3     3UC2  UC4  UHN3 
CONECT     UC4     3UN3  UC5  UO4  
CONECT     UC5     3UC4  UC6  UH5  
CONECT     UC6     3UN1  UC5  UH6  
CONECT     UO2     1UC2  
CONECT     UO4     1UC4  
CONECT     UC1*    4UN1  UC2* UO4* UH1* 
CONECT     UC2*    4UC1* UC3* UO2* UH2* 
CONECT     UO2*    2UC2* UHO2 
CONECT     UC3*    4UC2* UC4* UO3* UH3* 
CONECT     UC4*    4UC3* UO4* UC5* UH4* 
CONECT     UO4*    2UC1* UC4* 
CONECT     UO3*    2UC3* UHO3 
CONECT     UC5*    4UC4* UO5* 1H5* 2H5* 
CONECT     UO5*    2UC5*  PA  
CONECT      PA     4UO5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O1  
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      N2     3 C2   C7   HN2 
CONECT      O1     2 PB   C1  
CONECT      O3     2 C3  EC2  
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      O7     1 C7  
CONECT     EC1     3EC2  EO1  EO2  
CONECT     EO1     1EC1  
CONECT     EO2     2EC1  EHO2 
CONECT     EC2     3 O3  EC1  EC3  
CONECT     EC3     3EC2  1HE3 2HE3 
CONECT     UHN3    1UN3  
CONECT     UH5     1UC5  
CONECT     UH6     1UC6  
CONECT     UH1*    1UC1* 
CONECT     UH2*    1UC2* 
CONECT     UHO2    1UO2* 
CONECT     UH3*    1UC3* 
CONECT     UHO3    1UO3* 
CONECT     UH4*    1UC4* 
CONECT     1H5*    1UC5* 
CONECT     2H5*    1UC5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN2    1 N2  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT     EHO2    1EO2  
CONECT     1HE3    1EC3  
CONECT     2HE3    1EC3  
END
HET    EPU             73
HETSYN     EPU ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
HETNAM     EPU URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC
HETNAM   2 EPU ACID
FORMUL      EPU    C20 H29 N3 O19 P2

RESIDUE   EPX    103
CONECT      O9     1 C4  
CONECT      N1     3 C1   C2   C8  
CONECT      C1     4 N1   C4   C5  1H1  
CONECT      C2     3 N1   C3   O1  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O1     1 C2  
CONECT      C4     3 O9   C1   N2  
CONECT      C5     4 C1   C6   C7  1H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5   C9  1H7  2H7  
CONECT      C8     4 N1  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      N2     3 C4   C10 1HN2 
CONECT      C10    4 N2   C11  C12  H10 
CONECT      C11    3 C10  O2   N3  
CONECT      O2     1 C11 
CONECT      C12    4 C10  C13  C14  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      N3     3 C11  C16 1HN3 
CONECT      C16    4 N3   C17  C18  H16 
CONECT      C17    3 C16  N5   O3  
CONECT      C18    3 C16  O4   C19 
CONECT      O4     1 C18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      N5     3 C17  C20 1HN5 
CONECT      C26    4 C23  C20 1H26 2H26 
CONECT      C23    4 C26  C25  C24  H23 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C20    4 N5   C26  C21  H20 
CONECT      C21    4 C20  O6   C29  O8  
CONECT      O6     2 C21 1HO6 
CONECT      C29    4 C21  N4   C28  C27 
CONECT      N4     3 C29  C32 1HN4 
CONECT      C32    4 N4   C31  C22  H32 
CONECT      C31    3 C32  O5   H31 
CONECT      O5     1 C31 
CONECT      C22    4 C32  C30  O8   H22 
CONECT      C30    4 C22 1H30 2H30 3H30 
CONECT      O8     2 C21  C22 
CONECT      C28    4 C29 1H28 2H28 3H28 
CONECT      C27    4 C29  O7  1H27 2H27 
CONECT      O7     2 C27 1HO7 
CONECT      O3     1 C17 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H1     1 C1  
CONECT     1HN2    1 N2  
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1HN3    1 N3  
CONECT      H16    1 C16 
CONECT     1HN5    1 N5  
CONECT      H20    1 C20 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1HO6    1 O6  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1HO7    1 O7  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1HN4    1 N4  
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H22    1 C22 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    EPX            103
HETNAM     EPX EPOXOMICIN
FORMUL      EPX    C32 H57 N5 O9

RESIDUE   EPY     60
CONECT      S      2 C1A  C1C 
CONECT      C2A    4 C3A  C1A  N1B 1H3A 
CONECT      C3A    3 C2A  N4A  O3A 
CONECT      N4A    3 C3A  C5A 4HNA 
CONECT      C1A    4 S    C2A 1H1A 2H1A 
CONECT      C5A    4 N4A  C6A 1H5A 2H5A 
CONECT      C6A    3 C5A  O6A  O7A 
CONECT      O6A    2 C6A 6HOA 
CONECT      O3A    1 C3A 
CONECT      O7A    1 C6A 
CONECT      O6B    2 C6B 6HOB 
CONECT      C6B    3 O6B  O7B  C5B 
CONECT      O7B    1 C6B 
CONECT      C5B    4 C6B  N5B  C4B 1H5B 
CONECT      N5B    3 C5B 1HN5 2HN5 
CONECT      C4B    4 C5B  C3B 1H4B 2H4B 
CONECT      C3B    4 C4B  C2B 1H3B 2H3B 
CONECT      C2B    3 C3B  O2B  N1B 
CONECT      O2B    1 C2B 
CONECT      N1B    3 C2A  C2B 1HNB 
CONECT      C1C    4 S    C3C  C2C 1H1C 
CONECT      C3C    4 C1C  O2C 1H3C 2H3C 
CONECT      O2C    2 C3C 2HOC 
CONECT      C2C    4 C1C  O3C 1H2C 2H2C 
CONECT      O3C    2 C2C  C4C 
CONECT      C4C    3 O3C  C9C  C5C 
CONECT      C9C    3 C4C  C8C 1H9C 
CONECT      C8C    3 C9C  C7C 1H8C 
CONECT      C7C    3 C8C  C6C  N8C 
CONECT      C6C    3 C7C  C5C 1H6C 
CONECT      C5C    3 C4C  C6C 1H5C 
CONECT      N8C    3 C7C  O8C  O9C 
CONECT      O8C    1 N8C 
CONECT      O9C    1 N8C 
CONECT     6HOB    1 O6B 
CONECT     1HN5    1 N5B 
CONECT     2HN5    1 N5B 
CONECT     1H5B    1 C5B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1HNB    1 N1B 
CONECT     1H3A    1 C2A 
CONECT     4HNA    1 N4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     6HOA    1 O6A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     2HOC    1 O2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H9C    1 C9C 
CONECT     1H8C    1 C8C 
CONECT     1H6C    1 C6C 
CONECT     1H5C    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   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 2H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  C16 
CONECT      C13    4 C4   C12  C19 1H13 
CONECT      C16    4 C12  C17  C24  H16 
CONECT      C17    4 C16  C18  C26  C27 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C13  C18 1H19 2H19 
CONECT      C24    4 C16  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    3 C17  C25  O26 
CONECT      C27    4 C17 1H27 2H27 3H27 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      HO1    1 O1  
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
END
HET    EQI             40
HETNAM     EQI EQUILIN
FORMUL      EQI    C18 H20 O2

RESIDUE   EQP     41
CONECT      P1     4 C2   O1P  O2P  O3P 
CONECT      C2     4 P1   C3   O6   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
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  1H9  2H9  
CONECT      C10    3 C11  N5   O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN5    1 N5  
CONECT      HO4    1 O4  
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    EQP             41
HETNAM     EQP (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-
HETNAM   2 EQP OCTOPYRANOSYL)PHOSPHONIC ACID
FORMUL      EQP    C10 H20 N1 O9 P1

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 1H18 2H18 
CONECT      C19    4 C13  C18 1H19 2H19 
CONECT      C24    4 C16  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    3 C17  C25  O26 
CONECT      C27    4 C17 1H27 2H27 3H27 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      HO1    1 O1  
END
HET    EQU             38
HETNAM     EQU EQUILENIN
FORMUL      EQU    C18 H18 O2

RESIDUE   ERG     73
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O1   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C17  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
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 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C28    4 C24 1H28 2H28 3H28 
CONECT      O1     2 C3   HO1 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      HO1    1 O1  
END
HET    ERG             73
HETNAM     ERG ERGOSTEROL
FORMUL      ERG    C28 H44 O1

RESIDUE   ERI     30
CONECT      OGL    2 C1   HOG 
CONECT      C1     4 OGL  H1   C2   O1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   CC3  O3  
CONECT      O3     2 C3   HO3 
CONECT      CC3    4 C3  1H3  2H3  3H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   CO4 
CONECT      CME    4 CO4 1H4  2H4  3H4  
CONECT      CO4    3 O4   CME  OC4 
CONECT      OC4    1 CO4 
CONECT      C5     4 C4   O1   C6   H5  
CONECT      O1     2 C1   C5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      HOG    1 OGL 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO3    1 O3  
CONECT     1H3     1 CC3 
CONECT     2H3     1 CC3 
CONECT     3H3     1 CC3 
CONECT      H4     1 C4  
CONECT     1H4     1 CME 
CONECT     2H4     1 CME 
CONECT     3H4     1 CME 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    ERI             30
HETNAM     ERI (4O)-ACETOXY-2-DEOXY-3-METHYLFUCOSE
FORMUL      ERI    C9 H16 O5

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  C20  O6  
CONECT      O6     2 C6   HO6 
CONECT      C5     3 C17  C16  O5  
CONECT      O5     1 C5  
CONECT      C16    3 C5   C4   C15 
CONECT      C4     3 C16  C3   O4  
CONECT      O4     2 C4   C40 
CONECT      C40    4 O4  1H40 2H40 3H40 
CONECT      C3     3 C4   C2   H4  
CONECT      C2     3 C3   C1   H3  
CONECT      C15    3 C16  C12  C1  
CONECT      C1     3 C2   C15  H2  
CONECT      C12    3 C18  C15  O12 
CONECT      O12    1 C12 
CONECT      C19    3 C11  C20  C10 
CONECT      C10    4 C19  C9   C21  H10 
CONECT      C21    3 C10  O13  O10 
CONECT      O13    1 C21 
CONECT      O10    2 C21  C22 
CONECT      C22    4 O10 1H22 2H22 3H22 
CONECT      C20    3 C6   C19  C7  
CONECT      C7     4 C20  C8   O7   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C10  C8   C13  O9  
CONECT      C13    4 C9   C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      O9     2 C9   HO9 
CONECT      O7     2 C7   C1* 
CONECT      C1*    4 O7   C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N3*  H3* 
CONECT      N3*    3 C3*  C7*  C8* 
CONECT      C7*    4 N3* 1H7* 2H7* 3H7* 
CONECT      C8*    4 N3* 1H8* 2H8* 3H8* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C4*  H1  
CONECT      C5*    4 C4*  C6*  O5*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HO9    1 O9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H7     1 C7  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H1     1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     3H7*    1 C7* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     3H8*    1 C8* 
CONECT      HO6    1 O6  
CONECT      H11    1 O11 
CONECT      H10    1 C10 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H2     1 C1  
CONECT      H3     1 C2  
CONECT      H4     1 C3  
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
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-
HETNAM   2 ERT DIOXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO
HETNAM   3 ERT -HEXOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-
HETNAM   4 ERT CARBOXYLATE
FORMUL      ERT    C31 H37 N1 O11

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  1H7  2H7  
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 1H34 2H34 3H34 
CONECT      C33    4 C8  1H33 2H33 3H33 
CONECT      C35    4 C12 1H35 2H35 3H35 
CONECT      O12    2 C11 HO12 
CONECT      O13    2 C12 HO13 
CONECT      C36    4 C13  C37 1H36 2H36 
CONECT      C30    4 C2  1H30 2H30 3H30 
CONECT      C32    4 C6  1H32 2H32 3H32 
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 1H25 2H25 
CONECT      C26    4 C25  O9   C27  H26 
CONECT      O9     2 C22  C26 
CONECT      N1     3 C24  C28  C29 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      O8     2 C23  HO8 
CONECT      C28    4 N1  1H28 2H28 3H28 
CONECT      C14    4 O3   C15  O4   H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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  1H20 2H20 3H20 
CONECT      C29    4 N1  1H29 2H29 3H29 
CONECT      C21    4 C18 1H21 2H21 3H21 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      C31    4 C4  1H31 2H31 3H31 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      HO6    1 O6  
CONECT      HO8    1 O8  
CONECT     HO10    1 O10 
CONECT     HO12    1 O12 
CONECT     HO13    1 O13 
END
HET    ERY            118
HETNAM     ERY ERYTHROMYCIN A
FORMUL      ERY    C37 H67 N1 O13

RESIDUE   ESA     12
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   S   1H2  2H2  
CONECT      S      4 C2   O1   O2   O3  
CONECT      O1     1 S   
CONECT      O2     2 S    HO2 
CONECT      O3     1 S   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO2    1 O2  
END
HET    ESA             12
HETNAM     ESA ETHANESULFONIC ACID
FORMUL      ESA    C2 H6 O3 S1

RESIDUE   ESC     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C   1HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   SD  1HCG 2HCG 
CONECT      SD     2 CG   CD  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CD     4 SD   CE  1HCD 2HCD 
CONECT      CE     4 CD  1HCE 2HCE 3HCE 
CONECT      OXT    2 C    HXT 
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT     3HCE    1 CE  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      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 H    HN2  CD  
CONECT      CG     41HG  2HG   SB   CD  
CONECT      SB     2 CG   CA  
CONECT      CD     4 N    CG  2HD  1HD  
CONECT      CA     4 SB  2HA  1HA   C   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HD     1 CD  
CONECT     1HD     1 CD  
CONECT     2HA     1 CA  
CONECT     1HA     1 CA  
xxCONECT      HXT    1 OXT 
END
HET    ESD             17
HETNAM     ESD (2-AMINO-ETHYLSULFANYL)-ACETIC ACID
FORMUL      ESD    C4 H9 N1 O2 S1

RESIDUE   ESH     64
CONECT      N1     3 H20  H21  C3  
CONECT      C3     3 N1   N2   C4  
CONECT      N2     3 C3   H12  H11 
CONECT      C4     3 C3   C9   C5  
CONECT      C9     3 C4   H5   C8  
CONECT      C8     3 C9   H6   C7  
CONECT      C7     3 C8   C6   C10 
CONECT      C6     3 C7   H8   C5  
CONECT      C5     3 C4   C6   H9  
CONECT      C10    4 C7   N11  C22  H10 
CONECT      N11    3 C10  C12  C15 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 2H13 1H13 
CONECT      C14    4 C13  C15 1H14 2H14 
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 1H23 2H23 
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 3H32 2H32 1H32 
CONECT      C42    4 C18 3H33 2H33 1H33 
CONECT     CL30    1 C30 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H28    1 C31 
CONECT      H29    1 C32 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     3H33    1 C42 
CONECT     2H33    1 C42 
CONECT     1H33    1 C42 
CONECT     3H32    1 C41 
CONECT     2H32    1 C41 
CONECT     1H32    1 C41 
CONECT      H16    1 C16 
CONECT      H22    1 C22 
CONECT      H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H10    1 C10 
CONECT      H8     1 C6  
CONECT      H9     1 C5  
CONECT      H12    1 N2  
CONECT      H11    1 N2  
CONECT      H20    1 N1  
CONECT      H21    1 N1  
CONECT      H5     1 C9  
CONECT      H6     1 C8  
END
HET    ESH             64
HETNAM     ESH 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1-
HETNAM   2 ESH ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN-
HETNAM   3 ESH 4- YL]BENZENECARBOXIMIDAMIDE
FORMUL      ESH    C26 H32 N4 O1 CL1

RESIDUE   ESI     21
CONECT      C0     3 C1   N1   N2  
CONECT      C1     3 C0   S2   C5  
CONECT      N1     3 C0  1HH1 2HH1 
CONECT      N2     3 C0  1HH2 2HH2 
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   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C4   C8   I9  
CONECT      I9     1 C9  
CONECT     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    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 N2 I1 S1 1+

RESIDUE   ESL     45
CONECT      C2     4 C3   C21  C12  H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  C7  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5   C8   O1   H7  
CONECT      O1     2 C7   HO1 
CONECT      C8     4 C7   C9   O2   H8  
CONECT      O2     2 C8   HO2 
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C5   C9   C12  H10 
CONECT      C12    4 C2   C10  C14  H12 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  C17  C21 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  O3  
CONECT      O3     2 C18  HO3 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C2   C16  C20 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      HO3    1 O3  
CONECT      H17    1 C17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H8     1 C8  
CONECT      HO2    1 O2  
CONECT      H7     1 C7  
CONECT      HO1    1 O1  
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  1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C13  C15  C8  CH14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17 CH17 
CONECT      C18    4 C13 1H18 2H18 3H18 
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  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C14  C7   C9   HC8 
CONECT      C9     4 C10  C11  C8   HC9 
CONECT      O17    2 C17 OH17 
CONECT      O3     2 C3   HO3 
CONECT      O2     2 C2   C19 
CONECT      C19    4 O2  1H19 2H19 3H19 
CONECT      HC1    1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     CH14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     CH17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HC4    1 C4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT     OH17    1 O17 
CONECT      HO3    1 O3  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    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   ESO     47
CONECT      C1     3 C2   C10  H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   P   
CONECT      P      4 O3   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C13  C16  O17 
CONECT      O17    1 C17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    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  1HH1 2HH1 
CONECT      N2     3 C0  1HH2 2HH2 
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   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C4   C8   H9  
CONECT     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    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   ESR     46
CONECT      C1     3 C6   O1   C2  
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4   C10  H3  
CONECT      C4     4 C3   C5   C13  H4  
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C1   C5  1H6C 2H6C 
CONECT      C10    4 C3   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
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 1H19 2H19 
CONECT      C24    4 C16  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    3 C17  C25  O26 
CONECT      C27    4 C17 1H27 2H27 3H27 
CONECT      O1     1 C1  
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      O26    1 C26 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
END
HET    ESR             46
HETSYN     ESR (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]
HETSYN   2 ESR PHENANTHRENE-3,17(2H,4H)-DIONE
HETNAM     ESR ESTRADIOL
FORMUL      ESR    C18 H26 O2

RESIDUE   EST     44
CONECT      C1     3 C2   C10  H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17  H17 
CONECT      O17    2 C17  HO7 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      HO7    1 O17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    EST             44
HETNAM     EST ESTRADIOL
FORMUL      EST    C18 H24 O2

RESIDUE   ESX     21
CONECT      C0     3 C1   N1   N2  
CONECT      C1     3 C0   S2   C5  
CONECT      N1     3 C0  1HH1 2HH1 
CONECT      N2     3 C0  1HH2 2HH2 
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   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C4   C8   H9  
CONECT     1HH1    1 N1  
CONECT     2HH1    1 N1  
CONECT     1HH2    1 N2  
CONECT     2HH2    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 C43  C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C42 
CONECT      C5     4 C4   O6  1H5  2H5  
CONECT      O6     2 C5   C7  
CONECT      C7     3 O6   O41  N8  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     4 N8   C10  C40  H9  
CONECT      C10    3 C9   O39  N11 
CONECT      N11    3 C10  C12 HN11 
CONECT      C12    4 N11  C29  C13  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  N17 1H16 2H16 
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 1H24 2H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C23 1H26 2H26 3H26 
CONECT      O27    2 C19 HO27 
CONECT      O28    1 C18 
CONECT      C29    3 C12  O30  O38 
CONECT      O30    2 C29  C31 
CONECT      C31    4 O30  C32 1H31 2H31 
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      O38    1 C29 
CONECT      O39    1 C10 
CONECT      C40    4 C9  1H40 2H40 3H40 
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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN8    1 N8  
CONECT      H9     1 C9  
CONECT     HN11    1 N11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     HN17    1 N17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     HO27    1 O27 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
END
HET    ESY             86
HETNAM     ESY BENZYL N-[(BENZYLOXY)CARBONYL]-D-ALANYL-N~6~-[(2S,3S,
HETNAM   2 ESY 4S)-3-FORMYL-2-HYDROXY-4-METHYLHEXANOYL]-L-LYSINATE
FORMUL      ESY    C32 H43 N3 O8

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 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      N23    3 C3  1H23 2H23 
CONECT      N24    3 C8  1H24 2H24 
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     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
END
HET    ET              44
HETNAM     ET  ETHIDIUM
FORMUL      ET     C21 H20 N3 1+

RESIDUE   ETA     11
CONECT      CA     4 N   1HA  2HA   CB  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   O   1HB  2HB  
CONECT      O      2 CB   HO  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HO     1 O   
END
HET    ETA             11
HETNAM     ETA ETHANOLAMINE
FORMUL      ETA    C2 H7 N1 O1

RESIDUE   ETC     48
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C21    4 C22  C11 1H21 2H21 
CONECT      C11    4 C21  C12  C9   H11 
CONECT      C12    4 C11  C13 1H12 2H12 
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  1HC6 2HC6 
CONECT      C7     4 C8   C6   C20  HC7 
CONECT      C20    4 C7   C19 1H20 2H20 
CONECT      C19    4 C20 1H19 2H19 3H19 
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      H25    1 O25 
CONECT      H23    1 O23 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC4    1 C4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    ETC             48
HETNAM     ETC (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,
HETNAM   2 ETC 8-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 1H12 2H12 
CONECT      C22    4 C12  OH3 1H22 2H22 
CONECT      OH3    2 C22  C23 
CONECT      C13    4 C23  OH4 1H13 2H13 
CONECT      C23    4 OH3  C13 1H23 2H23 
CONECT      OH4    2 C13  C24 
CONECT      C14    4 C24  OH5 1H14 2H14 
CONECT      C24    4 OH4  C14 1H24 2H24 
CONECT      OH5    2 C14  C25 
CONECT      C15    4 C25  OH6 1H15 2H15 
CONECT      C25    4 OH5  C15 1H25 2H25 
CONECT      OH6    2 C15  C26 
CONECT      C26    4 OH6 1H26 2H26 3H26 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      HO2    1 OH2 
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   1H2  2H2  
CONECT      O      2 C2   HO  
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      F3     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO     1 O   
END
HET    ETF              9
HETNAM     ETF TRIFLUOROETHANOL
FORMUL      ETF    C2 H3 O1 F3

RESIDUE   ETH      7
CONECT      C1     3 C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    ETH              7
HETNAM     ETH ETHYL GROUP
FORMUL      ETH    C2 H5

RESIDUE   ETI      8
CONECT      C1     4 C2   I   1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      I      1 C1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    ETI              8
HETNAM     ETI IODOETHANE
FORMUL      ETI    C2 H5 I1

RESIDUE   ETM     22
CONECT      SD     2 C1   HSD 
CONECT      C1     4 SD   C2  1H1  2H1  
CONECT      C2     4 C1   N1  1H2  2H2  
CONECT      N1     5 C2   C3   C4   C5   HN1 
CONECT      C3     4 N1  1H3  2H3  3H3  
CONECT      C4     4 N1  1H4  2H4  3H4  
CONECT      C5     4 N1  1H5  2H5  3H5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN1    1 N1  
CONECT      HSD    1 SD  
END
HET    ETM             22
HETNAM     ETM 2-(TRIMETHYLAMMONIUM)ETHYL THIOL
FORMUL      ETM    C5 H15 N1 S1

RESIDUE   ETN     13
CONECT      N      3 C    C1   HN  
CONECT      C      4 N   1H   2H   3H   
CONECT      C1     4 N    C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      HN     1 N   
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    ETN             13
HETNAM     ETN METHYLETHYLAMINE
FORMUL      ETN    C3 H9 N1

RESIDUE   ETO     10
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      CA     4 CB   O2  1HA  2HA  
CONECT      O2     2 CA   C   
CONECT      C      2 O2   O   
CONECT      O      1 C   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
END
HET    ETO             10
HETNAM     ETO ETHOXYCARBONYL GROUP
FORMUL      ETO    C3 H5 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      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HN1    1 N1  
CONECT      HC7    1 C7  
CONECT      HC9    1 C9  
CONECT     HC12    1 C12 
CONECT     HC13    1 C13 
CONECT     HC14    1 C14 
CONECT     HC15    1 C15 
CONECT     HC16    1 C16 
END
HET    ETP             41
HETNAM     ETP 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-
HETNAM   2 ETP PHENYLBORONIC ACID
FORMUL      ETP    C16 H14 N1 O6 B1 S3

RESIDUE   ETR     57
CONECT      C1     4 C2   C6   C16  C17 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      C21    4 N    C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    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 1HN3 2HN3 
CONECT      N14    3 C5   C18  HN4 
CONECT      C15    4 C7  1H15 2H15 3H15 
CONECT      O16    1 S8  
CONECT      O17    1 S8  
CONECT      C18    4 N14  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H61    1 C6  
CONECT      H62    1 C6  
CONECT      H7     1 C7  
CONECT     1HN3    1 N13 
CONECT     2HN3    1 N13 
CONECT      HN4    1 N14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    ETS             35
HETNAM     ETS (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-
HETNAM   2 ETS THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
FORMUL      ETS    C10 H16 N2 O4 S3

RESIDUE   ETX     16
CONECT      C2     4 C1  1H2  2H2   O2  
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      O1     2 HO1  C1  
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    ETX             16
HETNAM     ETX 2-ETHOXYETHANOL
FORMUL      ETX    C4 H10 O2

RESIDUE   EU       1
CONECT     EU      0
END
HET    EU               1
HETNAM     EU  EUROPIUM ION
FORMUL      EU     EU1 2+

RESIDUE   EU3      1
CONECT     EU      0
END
HET    EU3              1
HETNAM     EU3 EUROPIUM (III) ION
FORMUL      EU3    EU1 3+

RESIDUE   EUD     40
CONECT      C1     4 C2   C12 1H1  2H1  
CONECT      C2     4 C1   C3   C8   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C2   C7   C9   C10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C1   C11  C13 1H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    3 C13 1H15 2H15 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    EUD             40
HETNAM     EUD EUDESMANE CATION
FORMUL      EUD    C15 H25 1+

RESIDUE   EUG     21
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  1H8  2H8  
CONECT      C9     4 O3  1H9  2H9  3H9  
CONECT      O3     2 C3   C9  
CONECT      O4     2 C4   HO4 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HO4    1 O4  
END
HET    EUG             21
HETNAM     EUG 2-METHOXY-4-VINYL-PHENOL
FORMUL      EUG    C9 H10 O2

RESIDUE   EXO     23
CONECT      OBG    2 HBG  CBA 
CONECT      CBA    4 OBG  HBA  CBF  CBB 
CONECT      CBB    4 CBA  CBC  HBB  OBI 
CONECT      OBI    2 CBB  HBI 
CONECT      CBF    3 CBA  CBH  CBE 
CONECT      CBH    3 CBF 1HBH 2HBH 
CONECT      CBE    4 CBF 1HBE 2HBE  CBD 
CONECT      CBD    4 CBE  HBD  OBK  CBC 
CONECT      OBK    2 CBD  HBK 
CONECT      CBC    4 CBB  CBD  HBC  OBJ 
CONECT      OBJ    2 CBC  HBJ 
CONECT      HBG    1 OBG 
CONECT      HBA    1 CBA 
CONECT     1HBH    1 CBH 
CONECT     2HBH    1 CBH 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT      HBD    1 CBD 
CONECT      HBK    1 OBK 
CONECT      HBC    1 CBC 
CONECT      HBJ    1 OBJ 
CONECT      HBB    1 CBB 
CONECT      HBI    1 OBI 
END
HET    EXO             23
HETNAM     EXO (1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL
FORMUL      EXO    C7 H12 O4

RESIDUE   EYS     15
CONECT      N      42H   1H    CA  3H   
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  2HB  1HB  
CONECT     SE      2 SG   HE  
CONECT      SG     2 CB  SE   
CONECT      C      3 CA   O    H   
CONECT      O      1 C   
CONECT     3H      1 N   
CONECT     2H      1 N   
CONECT     1H      1 N   
CONECT      HA     1 CA  
CONECT     2HB     1 CB  
CONECT     1HB     1 CB  
CONECT      HE     1SE   
CONECT      H      1 C   
END
HET    EYS             15
HETNAM     EYS S-SELANYLCYSTEINAL
FORMUL      EYS    C3 H8 N1 O1 S1 SE1 1+

RESIDUE   EZT     61
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C13    4 C18  C12  C14  C17 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C9   C7   C14  H8  
CONECT      C14    4 C13  C8   C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H9     1 C9  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    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}
HETNAM   2 EZT ESTRA-1(10),2,4-TRIENE-3,17-DIOL
FORMUL      EZT    C27 H29 O2 F3

RESIDUE   F        1
CONECT      F      0
END
HET    F                1
HETNAM     F   FLUORIDE ION
FORMUL      F      F1 1-

RESIDUE   F09     30
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   OXT 
CONECT      OXT    2 C9   HXT 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HXT    1 OXT 
END
HET    F09             30
HETNAM     F09 NONAN-1-OL
FORMUL      F09    C9 H20 O1

RESIDUE   F10     37
CONECT      N1     3 C16  C17  HN1 
CONECT      O3     1 C16 
CONECT      C10    3 C9   C4   H10 
CONECT      C11    3 C2   C12  H11 
CONECT      C9     3 C10  C8   H9  
CONECT      C14    3 C13  C15  H14 
CONECT      C17    4 N1   C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
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  N23  C4  
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     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    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-
HETNAM   2 F10 4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
FORMUL      F10    C18 H14 N3 O1 F1

RESIDUE   F11     71
CONECT      C1     3 C2   C6   N7  
CONECT      C2     3 C1   C3   C10 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C1   C5  1H6C 2H6C 
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 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C24 1H21 2H21 
CONECT      C24    4 C21  C25 1H24 2H24 
CONECT      C25    4 N11  C24 1H25 2H25 
CONECT      C26    3 C31  N32  C27 
CONECT      C27    3 C26  C28  C35 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C26  C30 1H31 2H31 
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H11    1 N11 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H36    1 N36 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H42    1 C42 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
END
HET    F11             71
HETNAM     F11 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-
HETNAM   2 F11 DIAMINE
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 1H12 2H12 3H12 
CONECT      HO8    1 O8  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    F12             19
HETNAM     F12 2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID
FORMUL      F12    C7 H7 N1 O3 S1

RESIDUE   F15     47
CONECT      C1     3 C4   O2   O3  
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   H26  H1   C8  
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      H13    1 C15 
CONECT      H14    1 C15 
CONECT      H15    1 C15 
CONECT      H11    1 C14 
CONECT      H12    1 C14 
CONECT      H9     1 C3  
CONECT      H10    1 C3  
CONECT      H7     1 C2  
CONECT      H8     1 C2  
CONECT      H3     1 C13 
CONECT      H4     1 C13 
CONECT      H36    1 C12 
CONECT      H37    1 C12 
CONECT      H34    1 C11 
CONECT      H6     1 C11 
CONECT      H33    1 C10 
CONECT      H5     1 C10 
CONECT      H30    1 C9  
CONECT      H31    1 C9  
CONECT      H27    1 C7  
CONECT      H2     1 C7  
CONECT      H26    1 C6  
CONECT      H1     1 C6  
CONECT      H28    1 C8  
CONECT      H29    1 C8  
CONECT      H24    1 C5  
CONECT      H25    1 C5  
CONECT      H22    1 C4  
CONECT      H23    1 C4  
xxCONECT      HO2    1 O2  
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      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
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 1H20 2H20 
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 1H35 2H35 
CONECT      N40    3 C33 1H40 2H40 
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 1H7C 2H7C 
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      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H25    1 N25 
CONECT      H26    1 C26 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H31    1 N31 
CONECT      H32    1 C32 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT      H46    1 C46 
CONECT      H50    1 C50 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
CONECT      H72    1 C72 
CONECT      H74    1 N74 
CONECT      H62    1 C62 
CONECT      H66    1 C66 
CONECT      H63    1 C63 
CONECT      H65    1 C65 
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)
HETNAM   2 F17 PHENYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,
HETNAM   3 F17 3-DIHYDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE
FORMUL      F17    C32 H29 N5 O9 S2

RESIDUE   F18     26
CONECT      C3     3 C1   C6   O3  
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  N20  N16 
CONECT      N16    3 C19 1H16 2H16 
CONECT      N20    3 C19  N17  H20 
CONECT      N17    2 N20  C15 
CONECT      C15    3 C14  N17  N18 
CONECT      N18    3 C15 1H18 2H18 
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H3     1 O3  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT      H20    1 N20 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
END
HET    F18             26
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 1H16 2H16 
CONECT      O17    2 C16  P   
CONECT      C18    4 C16  N1  1H18 2H18 
CONECT      N1     3 S11  C18  HA  
CONECT      O20    1 P   
CONECT      O21    2 H21  P   
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      H10    1 C10 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HA     1 N1  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      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   F1G     29
CONECT      F18    1 C15 
CONECT      C15    4 F18  C12  F16  F17 
CONECT      F16    1 C15 
CONECT      F17    1 C15 
CONECT      C12    3 C15  N13  C9  
CONECT      C9     3 C12  C10  C8  
CONECT      C10    3 C9   N14  S11 
CONECT      N14    3 C10  C19  N13 
CONECT      C19    4 N14 1H19 2H19 3H19 
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  1H3  2H3  
CONECT      C2     4 C3   S1  1H2  2H2  
CONECT      S1     2 C2   HS1 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H8     1 C8  
CONECT      HN4    1 N4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HS1    1 S1  
END
HET    F1G             29
HETNAM     F1G 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-
HETNAM   2 F1G CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE
FORMUL      F1G    C10 H10 N3 O1 F3 S2

RESIDUE   F1P     29
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   O6   O2   C3  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
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      HO5    1 O5  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    F1P             29
HETSYN     F1P BETA-D-FRUCTOPYRANOSE-1-PHOSPHATE, ((2R,3S,4R,5R)-
HETSYN   2 F1P TETRAHYDRO-2,3,4,5-TETRAHYDROXY-2H-PYRAN-2-YL)METHYL
HETSYN   3 F1P DIHYDROGEN PHOSPHATE
HETNAM     F1P 1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE
FORMUL      F1P    C6 H13 O9 P1

RESIDUE   F20     67
CONECT      C1     4 H1   C2   S5   C11 
CONECT      C2     4 C1  1H2C 2H2C  C3  
CONECT      C3     3 C2   N4   O9  
CONECT      N4     3 C3   H4   S5  
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  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  C15  C21 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C11  C15  H16 
CONECT      C21    4 C14 1H21 2H21  C22 
CONECT      C22    4 C21  H22  C25  N45 
CONECT      C25    3 C22  O26  N27 
CONECT      O26    1 C25 
CONECT      N27    3 C25 1H27 2H27 
CONECT      N45    3 C22  H45  C47 
CONECT      C47    3 N45  C48  O49 
CONECT      C48    4 C47  H48  N51  C4  
CONECT      O49    1 C47 
CONECT      N51    3 C48  H51  C67 
CONECT      C4     4 C48 1H4C 2H4C  C5  
CONECT      C5     3 C4   C30  C34 
CONECT      C30    3 C5   H30  C31 
CONECT      C31    3 C30  H31  C6  
CONECT      C6     3 C31  H6   C33 
CONECT      C33    3 C6   H33  C34 
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     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 N4  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H45    1 N45 
CONECT     1H27    1 N27 
CONECT     2H27    1 N27 
CONECT      H48    1 C48 
CONECT      H51    1 N51 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H30    1 C30 
CONECT      H34    1 C34 
CONECT      H31    1 C31 
CONECT      H6     1 C6  
CONECT      H33    1 C33 
CONECT      H74    1 C74 
CONECT      H78    1 C78 
CONECT      H75    1 C75 
CONECT      H76    1 C76 
CONECT      H77    1 C77 
END
HET    F20             67
HETSYN     F20 ISOTHIAZOLIDINONE ANALOG
HETNAM     F20 N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-
HETNAM   2 F20 OXOISOTHIAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE
FORMUL      F20    C28 H28 N4 O6 S1

RESIDUE   F21     40
CONECT      C12    4 C13  N1  1H12 2H12 
CONECT      C13    4 C12  S2  1H13 2H13 
CONECT      S2     2 C13  C15 
CONECT      C15    4 S2   C14 1H15 2H15 
CONECT      C14    4 C15  N1  1H14 2H14 
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   C6   C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C1   C10 
CONECT      C1     4 C9   N2  1H1  2H1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     4 N2   C4   C11  H3  
CONECT      C11    4 C3   F1  1H11 2H11 
CONECT      F1     1 C11 
CONECT      C4     4 C3   C10 1H4  2H4  
CONECT      C10    3 C9   C4   C5  
CONECT      C5     3 C10  C6   H5  
CONECT      C6     3 C7   C5   H6  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN2    1 N2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H8     1 C8  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    F21             40
HETSYN     F21 3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-
HETSYN   2 F21 TETRAHYDROISOQUINOLINE
HETNAM     F21 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-
HETNAM   2 F21 1,2,3,4-TETRAHYDROISOQUINOLINE
FORMUL      F21    C14 H19 N2 O2 F1 S2

RESIDUE   F23     71
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1   H2A  H2B  C3  
CONECT      C3     4 C2   H3A  H3B  C4  
CONECT      C4     4 C3   H4A  H4B  C5  
CONECT      C5     4 C4   H5A  H5B  C6  
CONECT      C6     4 C5   H6A  H6B  C7  
CONECT      C7     4 C6   H7A  H7B  C8  
CONECT      C8     4 C7   H8A  H8B  C9  
CONECT      C9     4 C8   H9A  H9B  C10 
CONECT      C10    4 C9  1H10  C11 2H10 
CONECT      C11    4 C10 1H11  C12 2H11 
CONECT      C12    4 C11 1H12  C13 2H12 
CONECT      C13    4 C12 1H13  C14 2H13 
CONECT      C14    4 C13 1H14  C15 2H14 
CONECT      C15    4 C14 1H15  C16 2H15 
CONECT      C16    4 C15 1H16  C17 2H16 
CONECT      C17    4 C16 1H17  C18 2H17 
CONECT      C18    4 C17 1H18  C19 2H18 
CONECT      C19    4 C18 1H19  C20 2H19 
CONECT      C20    4 C19 1H20  C21 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
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     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H20    1 C20 
CONECT     1H23    1 C23 
CONECT      HO2    1 O2  
CONECT     2H10    1 C10 
CONECT     2H11    1 C11 
CONECT     2H12    1 C12 
CONECT     2H13    1 C13 
CONECT     2H14    1 C14 
CONECT     2H15    1 C15 
CONECT     2H16    1 C16 
CONECT     2H17    1 C17 
CONECT     2H18    1 C18 
CONECT     2H19    1 C19 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    F23             71
HETNAM     F23 TRICOSANOIC ACID
FORMUL      F23    C23 H46 O2

RESIDUE   F24     57
CONECT      O4     2 C3   HO4 
CONECT      C3     3 O4   C6   O1  
CONECT      O1     1 C3  
CONECT      C6     4 C3   C9  1H6  2H6  
CONECT      C9     4 C6   C12  C21  H9  
CONECT      C21    4 C9  1H21 2H21 3H21 
CONECT      C12    4 C9   C14 1H12 2H12 
CONECT      C14    4 C12  C16  C7   H14 
CONECT      C7     4 C14 1H7  2H7  3H7  
CONECT      C16    4 C14  C18 1H16 2H16 
CONECT      C18    4 C16  C13  C20  H18 
CONECT      C13    4 C18 1H13 2H13 3H13 
CONECT      C20    4 C18  C11 1H20 2H20 
CONECT      C11    4 C20  C10 1H11 2H11 
CONECT      C10    4 C11  C5  1H10 2H10 
CONECT      C5     4 C10  C2  1H5  2H5  
CONECT      C2     4 C5   O6   C1   H2  
CONECT      O6     2 C2   HO6 
CONECT      C1     4 C2   C4   C8   H1  
CONECT      C4     4 C1   O5  1H4  2H4  
CONECT      O5     2 C4   HO5 
CONECT      C8     3 C1   O2   H8  
CONECT      O2     1 C8  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H2     1 C2  
CONECT      HO6    1 O6  
CONECT      H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO5    1 O5  
CONECT      H8     1 C8  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H14    1 C14 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H9     1 C9  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO4    1 O4  
END
HET    F24             57
HETNAM     F24 (3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7-
HETNAM   2 F24 TRIMETHYLTETRADECANOIC ACID
FORMUL      F24    C18 H34 O5

RESIDUE   F25     58
CONECT      O21    1 C20 
CONECT      C20    3 O21  C22  N19 
CONECT      N19    3 C20  C23  C17 
CONECT      C23    4 N19 1H23 2H23  C24 
CONECT      C24    3 C23  C32  C25 
CONECT      C32    3 C24  H25  C31 
CONECT      C31    3 C32  H26  C30 
CONECT      C30    3 C31  F29  C26 
CONECT      F29    1 C30 
CONECT      C26    3 C30  H28  C25 
CONECT      C25    3 C24  C26  H29 
CONECT      C17    4 N19  H17  C18  C16 
CONECT      C16    4 C17  H16  C15  C22 
CONECT      C15    4 C16  H15  N11  C14 
CONECT      N11    3 C15  C12  C10 
CONECT      C12    4 N11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C15  C13 2H14 1H14 
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   H12  HN1 
CONECT      N2     3 C3   H23  HN2 
CONECT      C22    4 C20  C16  C10  H22 
CONECT      C18    4 C17  H18  F33  F32 
CONECT      F33    1 C18 
CONECT      F32    1 C18 
CONECT      H22    1 C22 
CONECT      H10    1 C10 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H12    1 N1  
CONECT      HN1    1 N1  
CONECT      H23    1 N2  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H29    1 C25 
CONECT      H28    1 C26 
CONECT      H26    1 C31 
CONECT      H25    1 C32 
END
HET    F25             58
HETNAM     F25 AMINO{4-[(1S,3AS,4R,8AS,8BR)-1-(DIFLUOROMETHYL)-2-(4-
HETNAM   2 F25 FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-
HETNAM   3 F25 4-YL]PHENYL}METHANIMINIUM
FORMUL      F25    C24 H26 N4 O1 F3

RESIDUE   F29     45
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   N3   H2  
CONECT      N3     3 C2   C4   N7  
CONECT      C4     3 N3   C9   C5  
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   C16  C12 
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  C27  C24 
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 1H30 2H30 
CONECT      C3     4 N29  C7  1H3  2H3  
CONECT      C7     3 C3   C17  H7  
CONECT      C17    3 C7  1H17 2H17 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H7     1 C7  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT      H22    1 C22 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
END
HET    F29             45
HETSYN     F29 FR296110
HETNAM     F29 1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-
HETNAM   2 F29 PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE
FORMUL      F29    C21 H17 N7

RESIDUE   F2B     34
CONECT      C01    3 C02  C06 CH01 
CONECT      C02    3 C01  C03 CH02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 CH04 
CONECT      C05    3 C04  C06 CH05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 NH09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HNP 2HNP 
CONECT      O13    1 S11 
CONECT      O14    1 S11 
CONECT      C15    3 C10  C16  C20 
CONECT      C16    3 C15  C17 CH16 
CONECT      C17    3 C16  C18 CH17 
CONECT      C18    3 C17  C19 CH18 
CONECT      C19    3 C18  C20  F21 
CONECT      C20    3 C15  C19  F22 
CONECT      F21    1 C19 
CONECT     CH18    1 C18 
CONECT     CH17    1 C17 
CONECT     CH16    1 C16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     NH09    1 N09 
CONECT     CH01    1 C01 
CONECT     CH02    1 C02 
CONECT     CH04    1 C04 
CONECT     CH05    1 C05 
CONECT     1HNP    1 NP2 
CONECT     2HNP    1 NP2 
CONECT      F22    1 C20 
END
HET    F2B             34
HETNAM     F2B N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      F2B    C14 H12 N2 O3 F2 S1

RESIDUE   F2G     76
CONECT      O22    2 C21  H22 
CONECT      C21    4 O22  N1   O23  H21 
CONECT      O23    2 C21  C24 
CONECT      C24    4 O23  C25 1H24 2H24 
CONECT      C25    4 C24  C30  C26  H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C25  C29 1H30 2H30 
CONECT      N1     3 C21  C2   HN1 
CONECT      C2     4 N1   C3   C6   H2  
CONECT      C3     4 C2   C5   C4   H3  
CONECT      C5     4 C3  1H5  2H5  3H5  
CONECT      C4     4 C3  1H4  2H4  3H4  
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  1H10 2H10 3H10 
CONECT      C11    4 C9   O12  N13  H11 
CONECT      O12    2 C11  H12 
CONECT      N13    3 C11  C14  H13 
CONECT      C14    4 N13  C15  C19  H14 
CONECT      C19    4 C14  C31  O20  H19 
CONECT      C31    4 C19 1H31 2H31 3H31 
CONECT      O20    2 C19  H20 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  O17  O18  H16 
CONECT      O17    2 C16  H17 
CONECT      O18    2 C16  H18 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      H21    1 C21 
CONECT      H22    1 O22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H6     1 C6  
CONECT      HO7    1 O7  
CONECT      HN8    1 N8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 O12 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 O17 
CONECT      H18    1 O18 
CONECT      H19    1 C19 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H20    1 O20 
END
HET    F2G             76
HETNAM     F2G 3-(2-{2-[(CYCLOHEXYLMETHOXY-HYDRO-METHYL)-AMINO]-1-
HETNAM   2 F2G HYDROXY-3-METHYL-BUTYLAMINO}-1-HYDROXY-PROPYLAMINO)-
HETNAM   3 F2G PENTANE-1,1,4-TRIOL
FORMUL      F2G    C21 H45 N3 O7

RESIDUE   F2I     79
CONECT      N1     3 C15  C8   HN1 
CONECT      C4     3 C5   C8   C3  
CONECT      C5     3 C4   C    H5  
CONECT      C6     3 O    N    C   
CONECT      C7     4 C2  1H7  2H7  3H7  
CONECT      C8     3 N1   C4   O1  
CONECT      C10    4 N    C13 1H10 2H10 
CONECT      C13    4 C10  C14 1H13 2H13 
CONECT      C15    4 N1   C17  C16  H15 
CONECT      C17    4 C15  C28 1H17 2H17 
CONECT      C20    3 C19  C25  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C24    3 I    C25  C23 
CONECT      C26    3 C27  C31  F   
CONECT      C28    3 C17  C29  C27 
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 1H9  2H9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      O1     1 C8  
CONECT      C16    4 C15  O2   C18  H16 
CONECT      C18    4 C16  N2  1H18 2H18 
CONECT      N2     3 C18  C19  HN2 
CONECT      C19    4 C20  N2  1H19 2H19 
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  F1   C31 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      HN2    1 N2  
CONECT     1H19    1 C19 
CONECT     2H19    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-
HETNAM   2 F2I IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-
HETNAM   3 F2I DIPROPYLISOPHTHALAMIDE
FORMUL      F2I    C32 H38 N3 O3 F2 I1

RESIDUE   F2O      3
CONECT     FE1     1 O   
CONECT     FE2     1 O   
CONECT      O      2FE1  FE2  
END
HET    F2O              3
HETNAM     F2O MU-OXO-DIIRON(III)
FORMUL      F2O    O1 FE2 4+

RESIDUE   F2P     36
CONECT      P1     4 O1   O11  O12  O13 
CONECT      O1     2 P1   C1  
CONECT      C1     4 O1   C2  1H1C 2H1C 
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  1H6C 2H6C 
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     1H1C    1 C1  
CONECT     2H1C    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     1H6C    1 C6  
CONECT     2H6C    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   F32     56
CONECT      C1     4 C2   S5   C11  H1  
CONECT      C2     4 C1   C3  1H2C 2H2C 
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 1H21 2H21 
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     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 N4  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H45    1 N45 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H6     1 C6  
CONECT      H11    1 N11 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H24    1 C24 
CONECT      H20    1 C20 
END
HET    F32             56
HETNAM     F32 (5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-
HETNAM   2 F32 BENZOTHIAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-
HETNAM   3 F32 ONE 1,1-DIOXIDE
FORMUL      F32    C25 H21 N5 O3 S2

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  CAJ  OAM 
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  NAQ  NAT 
CONECT      NAT    3 CAP  CAS  HAT 
CONECT      CAS    3 NAT  NAR  CAU 
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      HAT    1 NAT 
CONECT      HAK    1 CAK 
CONECT      HAJ    1 CAJ 
CONECT      HAE    1 CAE 
CONECT      HAD    1 CAD 
CONECT      HAC    1 CAC 
CONECT      HAB    1 CAB 
CONECT      HAA    1 CAA 
END
HET    F3F             33
HETNAM     F3F S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-
HETNAM   2 F3F (PHENYLETHYNYL)FURAN-2-CARBOTHIOATE
FORMUL      F3F    C16 H8 N3 O2 F3 S1

RESIDUE   F3G     60
CONECT      O22    1 C21 
CONECT      C21    3 O22  N1   O23 
CONECT      O23    2 C21  C24 
CONECT      C24    4 O23 1H24 2H24  C25 
CONECT      C25    3 C24  C30  C26 
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      N1     3 C21  C2   HN1 
CONECT      C2     4 N1   C6   H2   C3  
CONECT      C3     4 C2   H3   C5   C4  
CONECT      C5     4 C3  1H5  2H5  3H5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C6     3 C2   N8   O7  
CONECT      O7     1 C6  
CONECT      N8     3 C6   C9   HN8 
CONECT      C9     4 N8   C11  H9   C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    3 C9   N13  O12 
CONECT      O12    1 C11 
CONECT      N13    3 C11  C14  H13 
CONECT      C14    4 N13  C15  H14  C19 
CONECT      C19    3 C14  O20  C31 
CONECT      C31    4 C19 1H31 2H31 3H31 
CONECT      O20    1 C19 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  O17  O18 
CONECT      O17    2 C16  H17 
CONECT      O18    1 C16 
xxCONECT      H17    1 O17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 N13 
CONECT      H9     1 C9  
CONECT      HN8    1 N8  
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    F3G             60
HETNAM     F3G 3-[2-(2-BENZYLOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-
HETNAM   2 F3G PROPIONYLAMINO]-4-OXO-PENTANOIC ACID
FORMUL      F3G    C21 H29 N3 O7

RESIDUE   F3P     43
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   F    C3   H2  
CONECT      C3     4 C2   C4   C10  O1  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8   C9   H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    4 C3  1H10 2H10 3H10 
CONECT      F      1 C2  
CONECT      O1     2 C3   PA  
CONECT      PA     4 O1   O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  HO2A 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O2B    2 PB  HO2B 
CONECT      O3B    2 PB  HO3B 
CONECT      O1B    1 PB  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     HO2A    1 O2A 
CONECT     HO2B    1 O2B 
CONECT     HO3B    1 O3B 
END
HET    F3P             43
HETSYN     F3P 2-FLUOROLINALYL DIPHOSPHATE
HETNAM     F3P (1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL
HETNAM   2 F3P TRIHYDROGEN DIPHOSPHATE
FORMUL      F3P    C10 H23 O7 F1 P2

RESIDUE   F3S      7
CONECT     FE1     3 S1   S2   S3  
CONECT     FE3     3 S1   S3   S4  
CONECT     FE4     3 S2   S3   S4  
CONECT      S1     2FE1  FE3  
CONECT      S2     2FE1  FE4  
CONECT      S3     3FE1  FE3  FE4  
CONECT      S4     2FE3  FE4  
END
HET    F3S              7
HETNAM     F3S FE3-S4 CLUSTER
FORMUL      F3S    FE3 S4 1+

RESIDUE   F42     88
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     2 C4A  C5A 
CONECT      C5A    3 C5   C6   C9A 
CONECT      C6     3 C5A  C7   H6  
CONECT      C7     3 C6   HC7  C8  
CONECT      C8     3 C7   O8M  C9  
CONECT      O8M    2 C8  1HM8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P    C1I 
CONECT      C1I    4 O3P  C2I  C3I 1H1I 
CONECT      C2I    4 C1I 1H2I 2H2I 3H2I 
CONECT      C3I    3 C1I  O3I  N1H 
CONECT      O3I    1 C3I 
CONECT      N1H    3 C3I  C1H 1HNH 
CONECT      C1H    4 N1H  C2H  C3H 1H1H 
CONECT      C2H    3 C1H  O2U  O2T 
CONECT      O2U    2 C2H  HXU 
CONECT      O2T    1 C2H 
CONECT      C3H    4 C1H  C4H 1H3H 2H3H 
CONECT      C4H    4 C3H  C5H 1H4H 2H4H 
CONECT      C5H    3 C4H  O5H  N1G 
CONECT      O5H    1 C5H 
CONECT      N1G    3 C5H  C1G 1HNG 
CONECT      C1G    4 N1G  C2G  C3G 1H1G 
CONECT      C2G    3 C1G  O2V  O2W 
CONECT      O2V    2 C2G  HXV 
CONECT      O2W    1 C2G 
CONECT      C3G    4 C1G  C4G 1H3G 2H3G 
CONECT      C4G    4 C3G  C5G 1H4G 2H4G 
CONECT      C5G    3 C4G  O6G  O7G 
CONECT      O6G    2 C5G  HXT 
CONECT      O7G    1 C5G 
CONECT     1H1I    1 C1I 
CONECT     1H2I    1 C2I 
CONECT     2H2I    1 C2I 
CONECT     3H2I    1 C2I 
CONECT     1HNH    1 N1H 
CONECT     1H1H    1 C1H 
xxCONECT      HXU    1 O2U 
CONECT     1H3H    1 C3H 
CONECT     2H3H    1 C3H 
CONECT     1H4H    1 C4H 
CONECT     2H4H    1 C4H 
CONECT     1HNG    1 N1G 
CONECT     1H1G    1 C1G 
xxCONECT      HXV    1 O2V 
CONECT     1H3G    1 C3G 
CONECT     2H3G    1 C3G 
CONECT     1H4G    1 C4G 
CONECT     2H4G    1 C4G 
xxCONECT      HXT    1 O6G 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      HC7    1 C7  
CONECT     1HM8    1 O8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
END
HET    F42             88
HETNAM     F42 COENZYME F420
FORMUL      F42    C29 H35 N5 O18 P1

RESIDUE   F43    111
CONECT     NI      4 N A  N B  N C  N D 
CONECT      N A    3NI    C1A  C4A 
CONECT      CHA    4 C1A  C4D 1HHA 2HHA 
CONECT      C1A    3 N A  CHA  C2A 
CONECT      C2A    4 C1A  C3A  C5A  C9A 
CONECT      C3A    4 C2A  C4A  CAA  H3A 
CONECT      C4A    4 N A  C3A  CHB  H4A 
CONECT      C5A    4 C2A  C6A 1H5A 2H5A 
CONECT      C6A    3 C5A  O7A  N8A 
CONECT      O7A    1 C6A 
CONECT      N8A    3 C6A 1HN8 2HN8 
CONECT      C9A    4 C2A 1H9A 2H9A 3H9A 
CONECT      CAA    4 C3A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CCA 1HBA 2HBA 
CONECT      CCA    3 CBA  ODA  OEA 
CONECT      ODA    2 CCA  HOA 
CONECT      OEA    1 CCA 
CONECT      N B    3NI    C1B  C4B 
CONECT      CHB    4 C4A  C1B 1HHB 2HHB 
CONECT      C1B    4 N B  CHB  C2B  N5B 
CONECT      C2B    4 C1B  C3B  C8B  C9B 
CONECT      C3B    4 C2B  C4B  CAB  H3B 
CONECT      C4B    4 N B  C3B  CHC  H4B 
CONECT      N5B    3 C1B  C6B  HN5 
CONECT      C6B    3 N5B  O7B  C8B 
CONECT      O7B    1 C6B 
CONECT      C8B    4 C2B  C6B 1H8B 2H8B 
CONECT      C9B    4 C2B 1H9B 2H9B 3H9B 
CONECT      CAB    4 C3B  CBB 1HAB 2HAB 
CONECT      CBB    4 CAB  CCB 1HBB 2HBB 
CONECT      CCB    3 CBB  ODB  OEB 
CONECT      ODB    2 CCB  HOB 
CONECT      OEB    1 CCB 
CONECT      N C    3NI    C1C  C4C 
CONECT      CHC    3 C4B  C1C  HHC 
CONECT      C1C    3 N C  CHC  C2C 
CONECT      C2C    4 C1C  C3C  C5C  H2C 
CONECT      C3C    4 C2C  C4C  C8C  H3C 
CONECT      C4C    3 N C  C3C  CHD 
CONECT      C5C    4 C2C  C6C 1H5C 2H5C 
CONECT      C6C    3 C5C  O7C  O8C 
CONECT      O7C    2 C6C  HO7 
CONECT      O8C    1 C6C 
CONECT      C8C    4 C3C  C9C 1H8C 2H8C 
CONECT      C9C    4 C8C  CAC 1H9C 2H9C 
CONECT      CAC    3 C9C  OBC  OCC 
CONECT      OBC    1 CAC 
CONECT      OCC    2 CAC  HOC 
CONECT      N D    3NI    C1D  C4D 
CONECT      CHD    3 C4C  C1D  C7D 
CONECT      C1D    3 N D  CHD  C2D 
CONECT      C2D    3 C1D  C3D  C5D 
CONECT      C3D    3 C2D  C4D  C9D 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      C5D    4 C2D  C6D 1H5D 2H5D 
CONECT      C6D    4 C5D  C7D 1H6D 2H6D 
CONECT      C7D    3 CHD  C6D  O8D 
CONECT      O8D    1 C7D 
CONECT      C9D    4 C3D  CAD 1H9D 2H9D 
CONECT      CAD    3 C9D  OBD  OCD 
CONECT      OBD    1 CAD 
CONECT      OCD    2 CAD  HOD 
CONECT     1HHA    1 CHA 
CONECT     2HHA    1 CHA 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1HN8    1 N8A 
CONECT     2HN8    1 N8A 
CONECT     1H9A    1 C9A 
CONECT     2H9A    1 C9A 
CONECT     3H9A    1 C9A 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      HOA    1 ODA 
CONECT     1HHB    1 CHB 
CONECT     2HHB    1 CHB 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      HN5    1 N5B 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     1H9B    1 C9B 
CONECT     2H9B    1 C9B 
CONECT     3H9B    1 C9B 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
xxCONECT      HOB    1 ODB 
CONECT      HHC    1 CHC 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
xxCONECT      HO7    1 O7C 
CONECT     1H8C    1 C8C 
CONECT     2H8C    1 C8C 
CONECT     1H9C    1 C9C 
CONECT     2H9C    1 C9C 
xxCONECT      HOC    1 OCC 
CONECT     1H5D    1 C5D 
CONECT     2H5D    1 C5D 
CONECT     1H6D    1 C6D 
CONECT     2H6D    1 C6D 
CONECT     1H9D    1 C9D 
CONECT     2H9D    1 C9D 
xxCONECT      HOD    1 OCD 
END
HET    F43            111
HETNAM     F43 FACTOR 430
FORMUL      F43    C42 H49 N6 O13 NI1

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   1HH3 2HH3 3HH3 
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     3HH3    1 CH3 
CONECT      HX1    1 OX1 
END
HET    F50              9
HETNAM     F50 ETHANEPEROXOIC ACID
FORMUL      F50    C2 H4 O3

RESIDUE   F6B     34
CONECT      C01    3 C02  C06 CH01 
CONECT      C02    3 C01  C03 CH02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 CH04 
CONECT      C05    3 C04  C06 CH05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 NH09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HNP 2HNP 
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 CH17 
CONECT      C18    3 C17  C19 CH18 
CONECT      C19    3 C18  C20 CH19 
CONECT      C20    3 C15  C19  F22 
CONECT      F21    1 C16 
CONECT     CH18    1 C18 
CONECT     CH17    1 C17 
CONECT     CH19    1 C19 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     NH09    1 N09 
CONECT     CH01    1 C01 
CONECT     CH02    1 C02 
CONECT     CH04    1 C04 
CONECT     CH05    1 C05 
CONECT     1HNP    1 NP2 
CONECT     2HNP    1 NP2 
CONECT      F22    1 C20 
END
HET    F6B             34
HETNAM     F6B N-(2,6-DIFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      F6B    C14 H12 N2 O3 F2 S1

RESIDUE   F6F     32
CONECT      C1     3 C6   O7   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C12  C5  
CONECT      C5     3 C4   H5   C6  
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 1H15 2H15 
CONECT      C16    4 C15  O17 1H16 2H16 
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 
xxCONECT      H19    1 O19 
xxCONECT      H21    1 O21 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H13    1 N13 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    F6F             32
HETSYN     F6F N-(4'-TRIFLUOROMETHOXYBENZOYL)-2-AMINO-1-
HETSYN   2 F6F ETHYLPHOSPHATE, F6
HETNAM     F6F 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN
HETNAM   2 F6F PHOSPHATE
FORMUL      F6F    C10 H11 N1 O6 F3 P1

RESIDUE   F6P     29
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2  1H1  2H1  
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  1H6  2H6  
CONECT      O6     2 C6   P   
CONECT      P      4 O6   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    F6P             29
HETNAM     F6P FRUCTOSE-6-PHOSPHATE
FORMUL      F6P    C6 H13 O9 P1

RESIDUE   F6R     27
CONECT      C1     4 C2   O1  1H1C 2H1C 
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  1H6C 2H6C 
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    1 P   
CONECT      O2P    1 P   
CONECT      O3P    1 P   
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H1     1 O1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HA     1 O3  
CONECT      H5     1 C5  
CONECT      HB     1 O4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      HC     1 O5  
END
HET    F6R             27
HETNAM     F6R FRUCTOSE -6-PHOSPHATE
FORMUL      F6R    C6 H11 O9 P1

RESIDUE   F83     40
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1  1H1  2H1   C2  
CONECT      C2     4 C1   H2   N1   C10 
CONECT      N1     3 C2   HN1  C3  
CONECT      C3     4 N1  1H3  2H3   C4  
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C7   S1  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C4   C8   C10 
CONECT      C10    4 C2   C9  1H10 2H10 
CONECT      S1     4 C6   O2   O3   N2  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      N2     3 S1   HN2  C11 
CONECT      C11    3 N2   C12  C16 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  C15 CL1  
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C11  C15  H16 
CONECT     CL1     1 C14 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    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,
HETSYN   2 F83 3,4-TETRAHYDROISOQUINOLINE
HETNAM     F83 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-
HETNAM   2 F83 TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
FORMUL      F83    C16 H17 N2 O3 CL1 S1

RESIDUE   F89     61
CONECT      C1     3 N2   C1A  O1A 
CONECT      O1A    1 C1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     3 N2   N4   C3M 
CONECT      C3M    4 C3  1H3M 2H3M 3H3M 
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 1H11 2H11 
CONECT      N12    3 C11  C13 2HN1 
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   1H19 2H19 
CONECT      C      3 C16  N    O   
CONECT      O      1 C   
CONECT      N      3 C19  C    CA  
CONECT      CA     4 N    CB   CT   HA  
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      HN2    1 N2  
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     2HN1    1 N12 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HA     1 CA  
xxCONECT      HO2    1 O2  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    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   F9F     33
CONECT      C1     3 C6   O7   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   S12  C5  
CONECT      C5     3 C4   H5   C6  
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 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
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 
xxCONECT      H18    1 O18 
xxCONECT      H20    1 O20 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 N13 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    F9F             33
HETSYN     F9F N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-
HETSYN   2 F9F ETHYLPHOSPHATE, F9
HETNAM     F9F 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL
HETNAM   2 F9F DIHYDROGEN PHOSPHATE
FORMUL      F9F    C9 H11 N1 O7 F3 P1 S1

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 1H9  2H9  
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 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  OE1  OE2 
CONECT      N1     3 C2   C8A  HN1 
CONECT      NA2    3 C2  1HA2 2HA2 
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 1HOE 
CONECT      OE2    1 CD1 
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN1    1 N1  
CONECT     1HA2    1 NA2 
CONECT     2HA2    1 NA2 
CONECT      H10    1 N10 
CONECT      HNP    1 NP1 
xxCONECT      H21    1 O21 
CONECT     1HOE    1 OE1 
END
HET    FA              51
HETNAM     FA  FOLIC ACID
FORMUL      FA     C19 H19 N7 O6

RESIDUE   FA1     22
CONECT      C2     4 C1  1H2C 2H2C  C3  
CONECT      C3     4 C2   O3   H3   C4  
CONECT      O3     2 C3   HB  
CONECT      C4     4 C3   O4   H4   C5  
CONECT      O4     2 C4   HA  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C1   H6  
CONECT      C      3 C1   O1   O2  
CONECT      O1     2 C    H1  
CONECT      O30    2 C1   H30 
CONECT      O2     1 C   
CONECT      C1     4 C2   C6   C    O30 
CONECT      H6     1 C6  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H30    1 O30 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HA     1 O4  
CONECT      HB     1 O3  
xxCONECT      H1     1 O1  
END
HET    FA1             22
HETNAM     FA1 2,3 -ANHYDRO-QUINIC ACID
FORMUL      FA1    C7 H10 O5

RESIDUE   FA2     33
CONECT      P      4 O3*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3*    2 P    C3* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   N6  
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 O2*  H2*  C1*  C3* 
CONECT      C4*    4 O4* 1H4* 2H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      C3*    4 O3*  C2*  C4*  H3* 
CONECT      O2*    2 C2* 2HO* 
CONECT      O3P    2 P   3HOP 
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT      H3*    1 C3* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      H6A    1 N6  
CONECT      H6B    1 N6  
END
HET    FA2             33
HETNAM     FA2 5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3-
HETNAM   2 FA2 YL DIHYDROGEN PHOSPHATE
FORMUL      FA2    C9 H12 N5 O6 P1

RESIDUE   FA3     22
CONECT      C2     4 C1  1H2C 2H2C  C3  
CONECT      F1     1 C5  
CONECT      C3     4 C2   O3   H3   C4  
CONECT      O3     2 C3   HB  
CONECT      C4     4 C3   O4   H4   C5  
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 H30  C1  
CONECT      O2     1 C   
CONECT      C1     4 C2   C6   C    O30 
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      HA     1 O4  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H30    1 O30 
CONECT      H1     1 O1  
END
HET    FA3             22
HETNAM     FA3 2-ANHYDRO-3-FLUORO-QUINIC ACID
FORMUL      FA3    C7 H9 O5 F1

RESIDUE   FA4     75
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C7   C4  
CONECT      C4     3 C3   C5   C27 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C3   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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 1H20 2H20 
CONECT      C21    3 C18  O33  N22 
CONECT      N22    3 C21  O32  H22 
CONECT      C23    4 C20  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  N26 1H25 2H25 
CONECT      N26    3 C25 1H26 2H26 
CONECT      C27    4 C4   N28 1H27 2H27 
CONECT      N28    3 C27  C29  H28 
CONECT      C29    3 N28  N30  N31 
CONECT      N30    3 C29 1H30 2H30 
CONECT      N31    2 C29  H31 
CONECT      O32    2 N22  H32 
CONECT      O33    1 C21 
CONECT     1H26    1 N26 
CONECT     2H26    1 N26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H18    1 C18 
CONECT      H17    1 N17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 N28 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT      H31    1 N31 
CONECT      H22    1 N22 
CONECT      H32    1 O32 
END
HET    FA4             75
HETSYN     FA4 (2-(9-((R)-1-(HYDROXYCARBAMOYL)-5-
HETSYN   2 FA4 AMINOPENTYLCARBAMOYL)NONYL)BENZYL)GUANIDINE,
HETSYN   3 FA4 GUANIDINOMETHYLBENZIL D-LYSINE HYDROXAMATE
HETNAM     FA4 SM-25453
FORMUL      FA4    C24 H42 N6 O3

RESIDUE   FA5     57
CONECT      C      3 CA   O3P  O   
CONECT      O      1 C   
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
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 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 C    P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1H6  2H6  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     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  1H2C 2H2C 
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  1H6C 2H6C 
CONECT      H1     1 O1  
CONECT      H3     1 O3  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT      H4     1 O4  
CONECT      H5     1 O5  
CONECT      H4C    1 C4  
CONECT      H5C    1 C5  
END
HET    FA6             25
HETNAM     FA6 3-HYDROXYIMINO QUINIC ACID
FORMUL      FA6    C7 H11 N1 O6

RESIDUE   FAA    100
CONECT     AP      4AO1  AO2  AO5*  O3P 
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
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  C5A  C7P 
CONECT      C5A    3 N5   C6   C9A 
CONECT      C6     3 C5A  C7   H6  
CONECT      C7     3 C6   C7M  C8  
CONECT      C7M    4 C7  1HM7 2HM7 3HM7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O3P    2AP    P   
CONECT      C7P    4 N5   C1P 1H7P 2H7P 
CONECT      C1P    3 C7P  C2P  C6P 
CONECT      C2P    3 C1P  C3P  H2P 
CONECT      C3P    3 C2P  C4P  H3P 
CONECT      C4P    3 C3P  C5P  O4P 
CONECT      O4P    2 C4P 4HOP 
CONECT      C5P    3 C4P  C6P  H5P 
CONECT      C6P    3 C1P  C5P  H6P 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1HM7    1 C7M 
CONECT     2HM7    1 C7M 
CONECT     3HM7    1 C7M 
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H7P    1 C7P 
CONECT     2H7P    1 C7P 
CONECT      H2P    1 C2P 
CONECT      H3P    1 C3P 
CONECT     4HOP    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     AP      4AO1  AO2  AO5*  O3P 
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
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  C5A  C2' 
CONECT      C5A    3 N5   C6   C9A 
CONECT      C6     3 C5A  C7   H6  
CONECT      C7     3 C6   C7M  C8  
CONECT      C7M    4 C7  1HM7 2HM7 3HM7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O3P    2AP    P   
CONECT      C2'    3 N5   C3'  O3' 
CONECT      O3'    1 C2' 
CONECT      C3'    4 C2'  C4'  C5'  H3' 
CONECT      C4'    4 C3' 1H4' 2H4' 3H4' 
CONECT      C5'    4 C3' 1H5' 2H5' 3H5' 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1HM7    1 C7M 
CONECT     2HM7    1 C7M 
CONECT     3HM7    1 C7M 
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     3H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     3H5'    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 O2 F6

RESIDUE   FAD     86
CONECT     AP      4AO1  AO2  AO5*  O3P 
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
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  1HM7 2HM7 3HM7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2AP    P   
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1HM7    1 C7M 
CONECT     2HM7    1 C7M 
CONECT     3HM7    1 C7M 
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
END
HET    FAD             86
HETNAM     FAD FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FAD    C27 H33 N9 O15 P2

RESIDUE   FAE     87
CONECT     AP      4AO1  AO2  AO5*  O3P 
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AH51 AH52 AC4* 
CONECT     AC4*    4AC5* AH4* AO4* AC3* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AH3* AO3* AC2* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AH2* AO2* AC1* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AH1* AN9  
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AH8  AN7  
CONECT     AN7     3AC8  AH7  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AH2  AN3  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3P    2AP    P   
CONECT      N1     2 C2   C10 
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   HN3  C4  
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  H6   C7  
CONECT      C7     3 C6   C7M  C8  
CONECT      C7M    4 C7  1HM7 2HM7 3HM7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
CONECT      C9     3 C8   H9   C9A 
CONECT      C9A    3 C5A  C9   N10 
CONECT      N10    3 C9A  C10  C1* 
CONECT      C10    3 N1   C4A  N10 
CONECT      C1*    4 N10 1H1* 2H1*  C2* 
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2* *HO2 
CONECT      C3*    4 C2*  H3*  O3*  C4* 
CONECT      O3*    2 C3* *HO3 
CONECT      C4*    4 C3*  H4*  O4*  C5* 
CONECT      O4*    2 C4* *HO4 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O3P  O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH7     1AN7  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1HM7    1 C7M 
CONECT     2HM7    1 C7M 
CONECT     3HM7    1 C7M 
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1AO2  
xxCONECT     2HOP    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  1HAX 2HAX 3HAX 
CONECT      NL     3 CX   CAL  HL  
CONECT      CAL    4 NL   CBL  C    HAL 
CONECT      CBL    4 CAL  CGL 1HBL 2HBL 
CONECT      CGL    4 CBL  CDL  CDM  HGL 
CONECT      CDL    4 CGL 1HDL 2HDL 3HDL 
CONECT      CDM    4 CGL 1HDM 2HDM 3HDM 
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      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HA     1 CA  
CONECT      HW     1 CW  
CONECT      HN     1 N   
CONECT      HAL    1 CAL 
CONECT      HL     1 NL  
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     3HAX    1 CAX 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT      HGL    1 CGL 
CONECT     1HDL    1 CDL 
CONECT     2HDL    1 CDL 
CONECT     3HDL    1 CDL 
CONECT     1HDM    1 CDM 
CONECT     2HDM    1 CDM 
CONECT     3HDM    1 CDM 
END
HET    FAF             46
HETNAM     FAF 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-
HETNAM   2 FAF PHENYL-ETHYL)-AMIDE
FORMUL      FAF    C17 H24 N2 O3

RESIDUE   FAG     74
CONECT      C3A    3 C3   C4A AC11 
CONECT      C3     4 C3A  C2A 1H3  2H3  
CONECT      C2A    4 C3   C1  1H2A 2H2A 
CONECT      C1     3 C2A  O1  AC11 
CONECT      O1     1 C1  
CONECT      P      3 O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
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* 1H2* 2H2* 
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 AC10 
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  1HM  2HM  3HM  
CONECT      C4A    3 C3A  C4B AC10 
CONECT     AC10    3 C9B  C4A  O10 
CONECT      O10    2AC10  C11 
CONECT      C11    3 O10  O11 AC11 
CONECT      O11    1 C11 
CONECT     AC11    3 C3A  C1   C11 
CONECT      H1     1 N1  
CONECT      H5B    1 C5B 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      HN9    1 N9  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H8     1 C8  
CONECT     1H2*    1 C2* 
CONECT     2H2*    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     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    FAG             74
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]-
HETNAM   3 FAG RIBOFURANOSE]-5-MONOPHOSPHATE GROUP
FORMUL      FAG    C27 H27 N5 O14 P1

RESIDUE   FAL     53
CONECT      C22    4 O21  C23 1H22 2H22 
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 1H24 2H24 
CONECT      N25    3 C24  C26  C27 
CONECT      C26    4 N25 1H26 2H26 3H26 
CONECT      C27    4 N25 1H27 2H27 3H27 
CONECT      O28    2 C23  H28 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H14    1 N14 
CONECT      H7     1 N7  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H28    1 O28 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    FAL             53
HETNAM     FAL (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-
HETNAM   2 FAL YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FAL    C21 H23 N5 O2 CL2

RESIDUE   FAM     90
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3   C1  1H2  2H2  
CONECT      C1     4PC2   C2   F1   H1  
CONECT      F1     1 C1  
CONECT      C2     3 C1   O2   N2  
CONECT      O2     1 C2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT      H1     1 C1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    FAM             90
HETNAM     FAM ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A
HETNAM   2 FAM COMPLEX
FORMUL      FAM    C23 H38 N8 O17 F1 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   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 1H24 2H24 
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 1H26 2H26 
CONECT      N27    3 C26  C28  C29 
CONECT      C28    4 N27 1H28 2H28 3H28 
CONECT      C29    4 N27 1H29 2H29 3H29 
CONECT      O30    2 C25  H30 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H4     1 C4  
CONECT      H16    1 N16 
CONECT      H7     1 N7  
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H30    1 O30 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H1L    1 C1  
END
HET    FAP             53
HETNAM     FAP (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-
HETNAM   2 FAP YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FAP    C21 H23 N5 O2 F2

RESIDUE   FAR     41
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C5   C4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   C10 
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    FAR             41
HETNAM     FAR (6E,10E)-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENE
FORMUL      FAR    C15 H26

RESIDUE   FAS     86
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
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  1HM7 2HM7 3HM7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3  
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3     2AP    P   
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1HM7    1 C7M 
CONECT     2HM7    1 C7M 
CONECT     3HM7    1 C7M 
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    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 C2   OE1  OE2 
CONECT      OE1    1 C1  
CONECT      OE2    2 C1   HE2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
xxCONECT      HE2    1 OE2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    FAT             50
HETNAM     FAT 1-HEXYLDECANOIC ACID
FORMUL      FAT    C16 H32 O2

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  1H4  2H4  
CONECT      C3     4 C4   O2  1H3  2H3  
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 1HB  2HB  3HB  
CONECT      O2A    2 C2A  H2O 
CONECT      C3A    4 C2A  O3A 1HA  2HA  
CONECT      O3A    2 C3A  H3O 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H12    1 C12 
CONECT      HN8    1 N8  
CONECT      H10    1 N10 
CONECT      H1A    1 C1A 
CONECT      H1O    1 O1A 
CONECT      H2O    1 O2A 
CONECT      H5A    1 C5A 
CONECT     1HB     1 C2B 
CONECT     2HB     1 C2B 
CONECT     3HB     1 C2B 
CONECT     1HA     1 C3A 
CONECT     2HA     1 C3A 
CONECT      H3O    1 O3A 
CONECT      HO6    1 O6  
END
HET    FB              41
HETNAM     FB  5A-FORMYLBICYCLOMYCIN
FORMUL      FB     C13 H18 N2 O8

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   1H   2H   
CONECT      N      4 C   1HN  2HN  3HN  
CONECT      F      1 C4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
END
HET    FBA             18
HETNAM     FBA 4-FLUOROBENZYLAMINE
FORMUL      FBA    C7 H9 N1 F1 1+

RESIDUE   FBC     25
CONECT      FL1    1 C1  
CONECT      C1     3 FL1  C6   C2  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C4   FL2 
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   C11  C7  
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 
xxCONECT      HC1    1 OC1 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
END
HET    FBC             25
HETNAM     FBC 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
FORMUL      FBC    C13 H8 O2 F2

RESIDUE   FBE     16
CONECT      C      3 C1   O    H   
CONECT      O      1 C   
CONECT      C1     4 C    C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     4 C3   N   1H4  2H4  
CONECT      N      3 C4  1HN  2HN  
CONECT      H      1 C   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    FBE             16
HETNAM     FBE 1-FORMYL-4-AMINO-2-BUTENE
FORMUL      FBE    C5 H9 N1 O1

RESIDUE   FBI     63
CONECT      O1S    1 S1  
CONECT      O2S    1 S1  
CONECT      N3     3 C12  S1   C11 
CONECT      C12    4 N3  1H12 2H12 3H12 
CONECT      S1     4 O1S  O2S  N3   C13 
CONECT      C13    4 S1  1H13 2H13 3H13 
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  1H2  2H2  
CONECT      C3     4 O3   C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C10  C6  1H7  2H7  
CONECT      C91    4 C9   C92  C93  H91 
CONECT      C92    4 C91 1H92 2H92 3H92 
CONECT      C93    4 C91 1H93 2H93 3H93 
CONECT      O5     2 C5   HO5 
CONECT      H1B    1 O1B 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H91    1 C91 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     3H92    1 C92 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     3H93    1 C93 
CONECT      H82    1 C82 
CONECT      H83    1 C83 
CONECT      H85    1 C85 
CONECT      H86    1 C86 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
END
HET    FBI             63
HETSYN     FBI ROSUVASTATIN
HETNAM     FBI 7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-
HETNAM   2 FBI METHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC
HETNAM   3 FBI ACID
FORMUL      FBI    C22 H30 N3 O6 F1 S1

RESIDUE   FBL     53
CONECT      C22    4 O21  C23 1H22 2H22 
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 1H24 2H24 
CONECT      N25    3 C24  C26  C27 
CONECT      C26    4 N25 1H26 2H26 3H26 
CONECT      C27    4 N25 1H27 2H27 3H27 
CONECT      O28    2 C23  H28 
CONECT      H23    1 C23 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H14    1 N14 
CONECT      H7     1 N7  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H28    1 O28 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
END
HET    FBL             53
HETNAM     FBL (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-
HETNAM   2 FBL YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FBL    C21 H23 N5 O2 CL2

RESIDUE   FBP     34
CONECT      P1     4 O1   O1P  O2P  O3P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O1     2 P1   C1  
CONECT      C1     4 O1   C2  1H1  2H1  
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  1H6  2H6  
CONECT      O6     2 C6   P2  
CONECT      P2     4 O6   O4P  O5P  O6P 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    FBP             34
HETNAM     FBP FRUCTOSE-1,6-DIPHOSPHATE
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  8HC  
CONECT      C9     3 C8   C10 9HC  
CONECT      C10    3 C2   C9  1HC0 
CONECT      N11    3 C4  1H11 2H11 
CONECT      C12    4 C5   S13 1H12 2H12 
CONECT      S13    2 C12  C14 
CONECT      C14    4 S13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  C20 
CONECT      C16    3 C15  C17 1HC6 
CONECT      C17    3 C16  C18  C21 
CONECT      C18    3 C17  C19 1HC8 
CONECT      C19    3 C18  C20 1HC9 
CONECT      C20    3 C15  C19 2HC0 
CONECT      C21    4 C17  C22  O26 6OS  
CONECT      C22    4 C21  F23  F24  F25 
CONECT      F23    1 C22 
CONECT      F24    1 C22 
CONECT      F25    1 C22 
CONECT      O26    2 C21 2HO6 
CONECT      F27    1 C7  
CONECT      C28    4 C6  1H28 2H28 3H28 
CONECT     6OS     2 C21 OH6S 
CONECT     1HC0    1 C10 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     8HC     1 C8  
CONECT     9HC     1 C9  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1HC6    1 C16 
CONECT     2HC0    1 C20 
CONECT     1HC8    1 C18 
CONECT     1HC9    1 C19 
CONECT     2HO6    1 O26 
CONECT     OH6S    16OS  
END
HET    FBQ             47
HETSYN     FBQ 4-AMINO-5-FLUORO-2-METHYL-3-(3-
HETSYN   2 FBQ TRIFLUOROACETYLBENZYLTHIOMETHYL)QUINOLINE
HETNAM     FBQ 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)
HETNAM   2 FBQ METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-
HETNAM   3 FBQ DIOL
FORMUL      FBQ    C20 H18 N2 O2 F4 S1

RESIDUE   FBR     39
CONECT      C1     4 C8   C16  C17  C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C6   O5  
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 1H16 2H16 
CONECT      C17    4 C1   C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     HO13    1 O13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    FBR             39
HETNAM     FBR (9AS)-4-BROMO-9A-BUTYL-7-HYDROXY-1,2,9,9A-TETRAHYDRO-
HETNAM   2 FBR 3H-FLUOREN-3-ONE
FORMUL      FBR    C17 H19 O2 BR1

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 1HN0 2HN0 
CONECT      F11    1 C01 
CONECT     1HN0    1 NP0 
CONECT     2HN0    1 NP0 
CONECT      HC2    1 C02 
CONECT      HC3    1 C03 
CONECT      HC5    1 C05 
CONECT      HC6    1 C06 
END
HET    FBS             17
HETNAM     FBS 4-FLOUROBENZENESULFONAMIDE
FORMUL      FBS    C6 H6 N1 O2 F1 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 1HN0 2HN0 
CONECT      F11    1 C03 
CONECT      F12    1 C05 
CONECT     1HN0    1 NP0 
CONECT     2HN0    1 NP0 
CONECT      HC1    1 C01 
CONECT      HC2    1 C02 
CONECT      HC6    1 C06 
END
HET    FBT             17
HETNAM     FBT 2,6-DIFLUOROBENZENESULFONAMIDE
FORMUL      FBT    C6 H5 N1 O2 F2 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 1HN0 2HN0 
CONECT      F11    1 C06 
CONECT      F12    1 C02 
CONECT     1HN0    1 NP0 
CONECT     2HN0    1 NP0 
CONECT      HC1    1 C01 
CONECT      HC3    1 C03 
CONECT      HC5    1 C05 
END
HET    FBU             17
HETNAM     FBU 3,5-DIFLUOROBENZENESULFONAMIDE
FORMUL      FBU    C6 H5 N1 O2 F2 S1

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 1H17 2H17 3H17 
CONECT      C18    4 N16 1H18 2H18 3H18 
CONECT      N16    3 C17  C18  C15 
CONECT      C11    4 O6   C14 1H11 2H11 
CONECT      C12    3 C8   C9   H12 
CONECT      O13    1 C10 
CONECT      C14    4 C11  C15 1H14 2H14 
CONECT      C15    4 N16  C14 1H15 2H15 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H8     1 C8  
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    FC1             35
HETNAM     FC1 THIOCOUMARIN
FORMUL      FC1    C14 H17 N1 O2 S1

RESIDUE   FC2     22
CONECT      OA     2 CD   CA  
CONECT      CA     3 OA   C    CB  
CONECT      C      3 CA   OB   OXT 
CONECT      OB     2 C    HOB 
CONECT      CB     3 CA   HB   CG  
CONECT      CG     3 CB   HG   CD  
CONECT      CD     3 OA   CG   C1  
CONECT      OXT    1 C   
CONECT      C1     3 CD   C6   C2  
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  
xxCONECT      HOB    1 OB  
CONECT      HB     1 CB  
CONECT      HG     1 CG  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    FC2             22
HETNAM     FC2 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID
FORMUL      FC2    C11 H6 O3 CL2

RESIDUE   FC3     25
CONECT      OA     2 CD   CA  
CONECT      CA     3 OA   C    CB  
CONECT      C      3 CA   OB   OXT 
CONECT      OB     2 C    HOB 
CONECT      CB     3 CA   HB   CG  
CONECT      CG     3 CB   HG   CD  
CONECT      CD     3 OA   CG   C1  
CONECT      OXT    1 C   
CONECT      C1     3 CD   C6   C2  
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 
xxCONECT      HOB    1 OB  
CONECT      HB     1 CB  
CONECT      HG     1 CG  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    FC3             25
HETNAM     FC3 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID
FORMUL      FC3    C12 H7 O3 F3

RESIDUE   FC6     13
CONECT      N24    1 C24 
CONECT      C24    2 N24 FE2  
CONECT     FE2     6 C24  C21  C22  C26  C23  C11 
CONECT      C21    2FE2   N25 
CONECT      N25    1 C21 
CONECT      C22    2FE2   N22 
CONECT      N22    1 C22 
CONECT      C26    2FE2   N21 
CONECT      N21    1 C26 
CONECT      C23    2FE2   N23 
CONECT      N23    1 C23 
CONECT      C11    2FE2   N11 
CONECT      N11    1 C11 
END
HET    FC6             13
HETSYN     FC6 FERRI(III)HEXACYANIDE
HETNAM     FC6 HEXACYANOFERRATE(3-)
FORMUL      FC6    C6 FE1 N6

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  1H6  2H6  3H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    FCA             23
HETNAM     FCA ALPHA-D-FUCOSE
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  1H6  2H6  3H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    FCB             23
HETNAM     FCB BETA-D-FUCOSE
FORMUL      FCB    C6 H12 O5

RESIDUE   FCD     22
CONECT      OA     2 CA   CD  
CONECT      CA     3 OA   CB   C   
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      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HG     1 CG  
CONECT      HB     1 CB  
xxCONECT      HOB    1 OB  
END
HET    FCD             22
HETNAM     FCD 5-(2-CHLOROPHENYL)FURAN-2-CARBOXYLIC ACID
FORMUL      FCD    C11 H7 O3 CL1

RESIDUE   FCG    100
CONECT     AP      4 O3P AO1  AO2  AO5* 
CONECT     AO1     1AP   
CONECT     AO2     2AP    HO2 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* 1H1  2H1  AC4* 
CONECT     AC4*    4AC5*  H5  AO4* AC3* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC1*    4AO4*  H1* AN9  AC2* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3   H7  AN1  
CONECT     AN1     2AC2  AC6  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN9  AN7   H8  
CONECT     AC2*    4AC1*  H11 AO2* AC3* 
CONECT     AO2*    2AC2*  H12 
CONECT     AC3*    4AC4* AC2*  H15 AO3* 
CONECT     AO3*    2AC3*  H16 
CONECT      O3P    2AP    P   
CONECT      P      4 O3P  O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  O4* 
CONECT      O4*    2 C4*  H3  
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  C1*  H2*  O2* 
CONECT      O2*    2 C2*  H1  
CONECT      C1*    4 C2*  N10 1H1* 2H1* 
CONECT      N10    3 C1*  C10  C9A 
CONECT      C10    4 N10  N1   H10  C4A 
CONECT      N1     3 C10  C2   HN1 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     4 N3   O4   H4   C4A 
CONECT      O4     2 C4   HO4 
CONECT      C4A    4 C10  C4   C11  N5  
CONECT      N5     3 C4A  C5A  C13 
CONECT      C9A    3 N10  C5A  C9  
CONECT      C5A    3 N5   C9A  C6  
CONECT      C9     3 C9A  C8   H9  
CONECT      C6     3 C5A  H6   C7  
CONECT      C7     3 C6   C8   C7M 
CONECT      C7M    4 C7  1H7M 2H7M 3H7M 
CONECT      C11    4 C4A  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 N5   C12  H13  O14 
CONECT      O14    2 C13  H14 
CONECT      C8M    4 C8  1H8M 2H8M 3H8M 
CONECT      C8     3 C9   C7   C8M 
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      HN3    1 N3  
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT     1H8M    1 C8M 
CONECT     2H8M    1 C8M 
CONECT     3H8M    1 C8M 
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     3H7M    1 C7M 
CONECT      H13    1 C13 
CONECT      H14    1 O14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H4*    1 C4* 
CONECT      H3     1 O4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2P    1 O2P 
xxCONECT      HO2    1AO2  
CONECT     1H1     1AC5* 
CONECT     2H1     1AC5* 
CONECT      H5     1AC4* 
CONECT      H1*    1AC1* 
CONECT      H8     1AC8  
CONECT      H7     1AC2  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H11    1AC2* 
CONECT      H12    1AO2* 
CONECT      H15    1AC3* 
CONECT      H16    1AO3* 
END
HET    FCG            100
HETNAM     FCG (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-
HETNAM   2 FCG FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FCG    C30 H43 N9 O16 P2

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  1H14 2H14 
CONECT      C16    4 C7   C24  N4   H16 
CONECT      C17    4 C8   N9  1H17 2H17 
CONECT      C18    4 C10  C25 1H18 2H18 
CONECT      C21    4 C13  C27 1H21 2H21 
CONECT      C24    4 C16  C29 1H24 2H24 
CONECT      C25    4 C18  C30 1H25 2H25 
CONECT      C27    4 C21  C32 1H27 2H27 
CONECT      C29    4 C24  C34 1H29 2H29 
CONECT      C30    4 C25  N5  1H30 2H30 
CONECT      C32    4 C27  N6  1H32 2H32 
CONECT      C34    4 C29  N8  1H34 2H34 
CONECT      C35    4 C6  1H35 2H35 3H35 
CONECT      C36    4 C3  1H36 2H36 3H36 
CONECT      C37    4 C9  1H37 2H37 3H37 
CONECT      C38    4 C11  O18 1H38 2H38 
CONECT     FE      6 O3   O6   O8   O10  O11  O14 
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    2FE    N5  
CONECT      O11    2FE    N6  
CONECT      O14    2FE    N8  
CONECT      O17    1 C8  
CONECT      O18    2 C38  H18 
CONECT      H10    1 C10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H11    1 C11 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H18    1 O18 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN4    1 N4  
CONECT      HN7    1 N7  
CONECT      HN9    1 N9  
END
HET    FCI             95
HETNAM     FCI FERRICROCIN-IRON
FORMUL      FCI    C28 H44 N9 O13 FE1

RESIDUE   FCL     23
CONECT      N      3 CA  1HN  2HN  
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  1HBC 2HBC 
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CD2    3 CG   HD2  CE2 
CONECT      CE1    3 CD1 CL1   CZ  
CONECT      CE2    3 CD2  CZ   HE2 
CONECT     CL1     1 CE1 
CONECT      CZ     3 CE1  CE2  HZ  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT      HXT    1 OXT 
END
HET    FCL             23
HETNAM     FCL 3-CHLORO-L-PHENYLALANINE
FORMUL      FCL    C9 H10 N1 O2 CL1

RESIDUE   FCN     15
CONECT      C1     4 C2   O    P    H1  
CONECT      C2     4 C1   C3   O    H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O      2 C1   C2  
CONECT      P      4 C1   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    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     2FE    N1  
CONECT      N1     1 C1  
CONECT      C2     2FE    N2  
CONECT      N2     1 C2  
CONECT      C3     2FE    O3  
CONECT      O3     1 C3  
END
HET    FCO              7
HETNAM     FCO CARBONMONOXIDE-(DICYANO) IRON
FORMUL      FCO    C3 N2 O1 FE1

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 1HA  2HB  
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 1HB  2HC  
CONECT      N27    3 C26  C28  C29 
CONECT      C28    4 N27 1HC  2HD  3HE  
CONECT      C29    4 N27 1HD  2HE  3HF  
CONECT      O30    2 C25  HK  
CONECT      H22    1 C22 
CONECT      HA     1 C21 
CONECT      HB     1 C4  
CONECT      HC     1 N16 
CONECT      HD     1 N7  
CONECT      HE     1 C18 
CONECT      HF     1 C19 
CONECT     1HA     1 C24 
CONECT     2HB     1 C24 
CONECT      HG     1 C25 
CONECT      HH     1 C11 
CONECT      HI     1 C10 
CONECT      HJ     1 C12 
CONECT     1HB     1 C26 
CONECT     2HC     1 C26 
CONECT      HK     1 O30 
CONECT     1HC     1 C28 
CONECT     2HD     1 C28 
CONECT     3HE     1 C28 
CONECT     1HD     1 C29 
CONECT     2HE     1 C29 
CONECT     3HF     1 C29 
CONECT      HL     1 C1  
END
HET    FCP             53
HETNAM     FCP (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-
HETNAM   2 FCP YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FCP    C21 H23 N5 O2 F2

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 O1 F3

RESIDUE   FCT     65
CONECT      O4     2 C1A  HO4 
CONECT      C1A    4 O4   C2A  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 1H6A 2H6A 
CONECT      F2A    1 C2A 
CONECT      O3A    2 C3A 3HOA 
CONECT      O4A    2 C4A  C1B 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A 6HOA 
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 1H6B 2H6B 
CONECT      O2B    2 C2B 2HOB 
CONECT      O3B    2 C3B 3HOB 
CONECT      O4B    2 C4B  C1C 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B 6HOB 
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 1H6C 2H6C 
CONECT      O2C    2 C2C 2HOC 
CONECT      O3C    2 C3C 3HOC 
CONECT      O4C    2 C4C 4HOC 
CONECT      O5C    2 C1C  C5C 
CONECT      O6C    2 C6C 6HOC 
CONECT      HO4    1 O4  
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3HOA    1 O3A 
CONECT     6HOA    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
CONECT     6HOB    1 O6B 
CONECT      H1C    1 C1C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     2HOC    1 O2C 
CONECT     3HOC    1 O3C 
CONECT     4HOC    1 O4C 
CONECT     6HOC    1 O6C 
END
HET    FCT             65
HETNAM     FCT DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE
FORMUL      FCT    C18 H31 O15 F1

RESIDUE   FCX     89
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3   C1  1H2  2H2  
CONECT      C1     4PC2   C2   F1   H1  
CONECT      F1     1 C1  
CONECT      C2     3 C1   O1   O2  
CONECT      O1     1 C2  
CONECT      O2     2 C2   HO2 
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT      H1     1 C1  
xxCONECT      HO2    1 O2  
END
HET    FCX             89
HETNAM     FCX ALPHA-FLUORO-CARBOXYMETHYLDETHIA COENZYME A COMPLEX
FORMUL      FCX    C23 H37 N7 O18 F1 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  1HB  2HB  
CONECT      SG     2 CB   HG  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 SG  
xxCONECT      HXT    1 OXT 
END
HET    FCY             14
HETNAM     FCY FREE CYSTEINE
FORMUL      FCY    C3 H7 N1 O2 S1

RESIDUE   FD1     64
CONECT      C65    3 C66  C64  C34 
CONECT      C66    3 C65  C61 1H66 
CONECT      C64    3 C65  C63 1H64 
CONECT      C63    3 C64  C62 1H63 
CONECT      C62    3 C63  C61 1H62 
CONECT      C61    3 C66  C62  C25 
CONECT      C25    3 C61  N43  N54 
CONECT      N43    3 C25 1H43 2H43 
CONECT      N54    2 C25 1H54 
CONECT      C34    4 C65  C31 1H34 2H34 
CONECT      C31    4 C34  C35  N29 1H31 
CONECT      C35    3 C31  O36  N81 
CONECT      O36    1 C35 
CONECT      N81    3 C35  C71  C75 
CONECT      C71    4 N81  C72  C91 1H71 
CONECT      C72    4 C71  C40 1H72 2H72 
CONECT      C74    4 C75  C40 1H74 2H74 
CONECT      C75    4 N81  C74 1H75 2H75 
CONECT      C40    4 C72  C74 1H40 2H40 
CONECT      C91    3 C71  O92  O93 
CONECT      O92    2 C91 1H92 
CONECT      O93    1 C91 
CONECT      N29    3 C31  S12 1H29 
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  1H3  
CONECT      C4     3 C3   C10 1H4  
CONECT      C9     3 C10  C1   C8  
CONECT      C10    3 C4   C9   C5  
CONECT      C1     3 C2   C9  1H1  
CONECT      C5     3 C10  C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C9   C7  1H8  
CONECT     1H43    1 N43 
CONECT     2H43    1 N43 
CONECT     1H54    1 N54 
CONECT     1H66    1 C66 
CONECT     1H62    1 C62 
CONECT     1H63    1 C63 
CONECT     1H64    1 C64 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     1H71    1 C71 
CONECT     1H92    1 O92 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H31    1 C31 
CONECT     1H29    1 N29 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H1     1 C1  
END
HET    FD1             64
HETNAM     FD1 N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-
HETNAM   2 FD1 PHENYLALANINYL)-D-PIPECOLINIC ACID
FORMUL      FD1    C26 H28 N4 O5 S1

RESIDUE   FD2     67
CONECT      C65    3 C66  C64  C34 
CONECT      C66    3 C65  C61 1H66 
CONECT      C64    3 C65  C63 1H64 
CONECT      C63    3 C64  C62 1H63 
CONECT      C62    3 C63  C61 1H62 
CONECT      C61    3 C66  C62  C25 
CONECT      C25    3 C61  N43  N54 
CONECT      N43    3 C25 1H43 2H43 
CONECT      N54    2 C25 1H54 
CONECT      C34    4 C65  C31 1H34 2H34 
CONECT      C31    4 C34  C35  N29 1H31 
CONECT      C35    3 C31  O36  N81 
CONECT      O36    1 C35 
CONECT      N81    3 C35  C71  C75 
CONECT      C71    4 N81  C72 1H71 2H71 
CONECT      C72    4 C71  C40 1H72 2H72 
CONECT      C74    4 C75  C40 1H74 2H74 
CONECT      C75    4 N81  C74 1H75 2H75 
CONECT      C40    4 C72  C74 1H40  C48 
CONECT      C48    3 C40  O49  O55 
CONECT      O49    1 C48 
CONECT      O55    2 C48  C99 
CONECT      C99    4 O55 1H99 2H99 3H99 
CONECT      N29    3 C31  S12 1H29 
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  1H3  
CONECT      C4     3 C3   C10 1H4  
CONECT      C9     3 C10  C1   C8  
CONECT      C10    3 C4   C9   C5  
CONECT      C1     3 C2   C9  1H1  
CONECT      C5     3 C10  C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C9   C7  1H8  
CONECT     1H43    1 N43 
CONECT     2H43    1 N43 
CONECT     1H54    1 N54 
CONECT     1H66    1 C66 
CONECT     1H62    1 C62 
CONECT     1H63    1 C63 
CONECT     1H64    1 C64 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     1H40    1 C40 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     1H99    1 C99 
CONECT     2H99    1 C99 
CONECT     3H99    1 C99 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H31    1 C31 
CONECT     1H29    1 N29 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H1     1 C1  
END
HET    FD2             67
HETNAM     FD2 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-
HETNAM   2 FD2 PHENYLALANINYL)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 1H66 
CONECT      C64    3 C65  C63 1H64 
CONECT      C63    3 C64  C62 1H63 
CONECT      C62    3 C63  C61 1H62 
CONECT      C61    3 C66  C62  C25 
CONECT      C25    3 C61  N43  N54 
CONECT      N43    3 C25 1H43 2H43 
CONECT      N54    2 C25 1H54 
CONECT      C34    4 C65  C31 1H34 2H34 
CONECT      C31    4 C34  C35  N29 1H31 
CONECT      C35    3 C31  O36  N81 
CONECT      O36    1 C35 
CONECT      N81    3 C35  C71  C75 
CONECT      C71    4 N81  C72 1H71 2H71 
CONECT      C72    4 C71  N40 1H72 2H72 
CONECT      C74    4 C75  N40 1H74 2H74 
CONECT      C75    4 N81  C74 1H75 2H75 
CONECT      N40    3 C72  C74 1H40 
CONECT      N29    3 C31  S12 1H29 
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  1H3  
CONECT      C4     3 C3   C10 1H4  
CONECT      C9     3 C10  C1   C8  
CONECT      C10    3 C4   C9   C5  
CONECT      C1     3 C2   C9  1H1  
CONECT      C5     3 C10  C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C9   C7  1H8  
CONECT     1H43    1 N43 
CONECT     2H43    1 N43 
CONECT     1H54    1 N54 
CONECT     1H66    1 C66 
CONECT     1H62    1 C62 
CONECT     1H63    1 C63 
CONECT     1H64    1 C64 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     1H40    1 N40 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H31    1 C31 
CONECT     1H29    1 N29 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H1     1 C1  
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 1H66 
CONECT      C64    3 C65  C63 1H64 
CONECT      C63    3 C64  C62 1H63 
CONECT      C62    3 C63  C61 1H62 
CONECT      C61    3 C66  C62  C25 
CONECT      C25    3 C61  N43  N54 
CONECT      N43    3 C25 1H43 2H43 
CONECT      N54    2 C25 1H54 
CONECT      C34    4 C65  C31 1H34 2H34 
CONECT      C31    4 C34  C35  N29 1H31 
CONECT      C35    3 C31  O36  N81 
CONECT      O36    1 C35 
CONECT      N81    3 C35  C71  C75 
CONECT      C71    4 N81  C72 1H71 2H71 
CONECT      C72    4 C71  N40 1H72 2H72 
CONECT      C74    4 C75  N40 1H74 2H74 
CONECT      C75    4 N81  C74 1H75 2H75 
CONECT      N40    3 C72  C74  C48 
CONECT      N29    3 C31  S12 1H29 
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  1H3  
CONECT      C4     3 C3   C10 1H4  
CONECT      C9     3 C10  C1   C8  
CONECT      C10    3 C4   C9   C5  
CONECT      C1     3 C2   C9  1H1  
CONECT      C5     3 C10  C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C9   C7  1H8  
CONECT      C48    3 N40  O49  C55 
CONECT      O49    1 C48 
CONECT      C55    4 C48 1H55 2H55 3H55 
CONECT     1H43    1 N43 
CONECT     2H43    1 N43 
CONECT     1H54    1 N54 
CONECT     1H66    1 C66 
CONECT     1H62    1 C62 
CONECT     1H63    1 C63 
CONECT     1H64    1 C64 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H31    1 C31 
CONECT     1H29    1 N29 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H1     1 C1  
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     3H55    1 C55 
END
HET    FD4             65
HETNAM     FD4 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-
HETNAM   2 FD4 PHENYLALANINYL)-4-ACETYL-PIPERAZINE
FORMUL      FD4    C26 H29 N5 O4 S1

RESIDUE   FDA     88
CONECT     AP      4AO1  AO2  AO5*  O3P 
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
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   C4A 
CONECT      O4     1 C4  
CONECT      C4A    3 C4   N5   C10 
CONECT      N5     3 C4A  C5A  HN5 
CONECT      C5A    3 N5   C6   C9A 
CONECT      C6     3 C5A  C7   H6  
CONECT      C7     3 C6   C7M  C8  
CONECT      C7M    4 C7  1HM7 2HM7 3HM7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2AP    P   
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1HM7    1 C7M 
CONECT     2HM7    1 C7M 
CONECT     3HM7    1 C7M 
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
CONECT      HN1    1 N1  
CONECT      HN5    1 N5  
END
HET    FDA             88
HETNAM     FDA DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
FORMUL      FDA    C27 H35 N9 O15 P2

RESIDUE   FDC     50
CONECT     FE1     5 O1   O2   O3   O4   O5  
CONECT      O1     3FE1   C1   HO1 
CONECT      O2     3FE1   C5   HO2 
CONECT      O3     4FE1  FE2   C9   HO3 
CONECT      O4     4FE1   C3  FE2   HO4 
CONECT      O5     3FE1   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  1H2  2H2  
CONECT      C3     4 O4   C2   C4   C6  
CONECT      C4     4 C3   C7  1H4  2H4  
CONECT      C5     4 O2   O6   C8   H5  
CONECT      C6     4 O5   O8   C3   H6  
CONECT     FE2     5 O3   O4   O9   O10  O11 
CONECT      C7     4 C4   O10  O12  H7  
CONECT      C8     4 C5   C9  1H8  2H8  
CONECT      C9     4 O3   C8   C10  C11 
CONECT      O9     3FE2   C12  HO9 
CONECT      O10    3FE2   C7  OH10 
CONECT      O11    3FE2   C11 OH11 
CONECT      O12    1 C7  
CONECT      C10    4 C9   C12 1H10 2H10 
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      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO5    1 O5  
CONECT      H6     1 C6  
CONECT      HO4    1 O4  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H7     1 C7  
CONECT     OH10    1 O10 
CONECT      HO9    1 O9  
CONECT      H12    1 C12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HO3    1 O3  
CONECT     OH11    1 O11 
CONECT      H11    1 C11 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO2    1 O2  
CONECT      H5     1 C5  
END
HET    FDC             50
HETSYN     FDC DINUCLEAR FERRIC CITRATE
HETNAM     FDC IRON(III) DICITRATE
FORMUL      FDC    C12 H22 O14 FE2

RESIDUE   FDD     73
CONECT      O2D    1 CGD 
CONECT      CGD    3 O2D  O1D  CBD 
CONECT      O1D    2 CGD  H1D 
CONECT      CBD    4 CGD  CAD 1HBD 2HBD 
CONECT      CAD    4 CBD  C3D 1HAD 2HAD 
CONECT      C3D    3 CAD  C2D  C4D 
CONECT      C2D    3 C3D  CMD  C1D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      C4D    3 C3D  CHA  N D 
CONECT      CHA    3 C4D  C1A  HHA 
CONECT      N D    3 C4D  C1D FE   
CONECT      C1D    3 C2D  N D  CHD 
CONECT      CHD    3 C1D  C4C  HHD 
CONECT      C4C    3 CHD  C3C  N C 
CONECT      C3C    3 C4C  CMF  C2C 
CONECT      CMF    4 C3C 1HMF 2HMF 3HMF 
CONECT      C2C    3 C3C  CMC  C1C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT     FE      4 N D  N A  N C  N B 
CONECT      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      N C    3 C4C FE    C1C 
CONECT      C1C    3 C2C  N C  CHC 
CONECT      CHC    3 C1C  C4B  HHC 
CONECT      C4B    3 CHC  C3B  N B 
CONECT      C3B    3 C4B  CME  C2B 
CONECT      CME    4 C3B 1HME 2HME 3HME 
CONECT      C2B    3 C3B  CMB  C1B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      N B    3FE    C4B  C1B 
CONECT      C1B    3 C2B  N B  CHB 
CONECT      CHB    3 C1B  C4A  HHB 
CONECT      C4A    3 N A  CHB  C3A 
CONECT      C3A    3 C4A  CMA  C2A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    2 CGA  H1A 
CONECT      O2A    1 CGA 
CONECT      H1D    1 O1D 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HHA    1 CHA 
CONECT      HHD    1 CHD 
CONECT     1HMF    1 CMF 
CONECT     2HMF    1 CMF 
CONECT     3HMF    1 CMF 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HHC    1 CHC 
CONECT     1HME    1 CME 
CONECT     2HME    1 CME 
CONECT     3HME    1 CME 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HHB    1 CHB 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H1A    1 O1A 
END
HET    FDD             73
HETNAM     FDD FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
FORMUL      FDD    C32 H32 N4 O4 FE1 1+

RESIDUE   FDE     67
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      C1A    3 CHA  C2A  N A 
CONECT      C2A    3 C1A  CAA  C3A 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
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 1HMA 2HMA 3HMA 
CONECT      C4A    3 C3A  N A  CHB 
CONECT      N A    3 C1A  C4A FE   
CONECT      CHB    3 C4A  C1B  HHB 
CONECT      C1B    3 CHB  C2B  N B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  CME  C4B 
CONECT      CME    4 C3B 1HME 2HME 3HME 
CONECT      C4B    3 C3B  N B  CHC 
CONECT      N B    3 C1B  C4B FE   
CONECT      CHC    3 C4B  C1C  HHC 
CONECT      C1C    3 CHC  C2C  N C 
CONECT      C2C    3 C1C  C3C  H2C 
CONECT      C3C    3 C2C  CMF  C4C 
CONECT      CMF    4 C3C 1HMF 2HMF 3HMF 
CONECT      C4C    3 C3C  N C  CHD 
CONECT      N C    3 C1C  C4C FE   
CONECT      CHD    3 C4C  C1D  HHD 
CONECT      C1D    3 CHD  C2D  N D 
CONECT      C2D    3 C1D  CMD  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      C3D    3 C2D  CAD  C4D 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    2 CGD  H1D 
CONECT      O2D    1 CGD 
CONECT      C4D    3 CHA  C3D  N D 
CONECT      N D    3 C1D  C4D FE   
CONECT     FE      4 N A  N B  N C  N D 
CONECT      HHA    1 CHA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H1A    1 O1A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT      HHB    1 CHB 
CONECT      H2B    1 C2B 
CONECT     1HME    1 CME 
CONECT     2HME    1 CME 
CONECT     3HME    1 CME 
CONECT      HHC    1 CHC 
CONECT      H2C    1 C2C 
CONECT     1HMF    1 CMF 
CONECT     2HMF    1 CMF 
CONECT     3HMF    1 CMF 
CONECT      HHD    1 CHD 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H1D    1 O1D 
END
HET    FDE             67
HETNAM     FDE FE(III) DEUTEROPORPHYRIN IX
FORMUL      FDE    C30 H28 N4 O4 FE1 1+

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 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C24    4 C15  C26 1H24 2H24 
CONECT      C26    4 C24 1H26 2H26 3H26 
CONECT      N32    3 C2   C33  H32 
CONECT      C33    3 N32  C34  O38 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      O38    1 C33 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
xxCONECT      H11    1 O11 
CONECT      H13    1 N13 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H32    1 N32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    FDI             41
HETNAM     FDI 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC
HETNAM   2 FDI ACID
FORMUL      FDI    C15 H20 N2 O4

RESIDUE   FDM     35
CONECT      N1     3 C6   C2   C1* 
CONECT      C6     3 N1   C5  1HC6 
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4  1HN3 
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C7  
CONECT      C7     4 C5  1HC7 2HC7 3HC7 
CONECT      O4*    2 C1*  C4* 
CONECT      F      1 C3* 
CONECT      C1*    4 N1   O4*  C2* 1H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 F    C2*  C4* 1H3* 
CONECT      C4*    4 O4*  C3*  C5* 1H4* 
CONECT      O5*    2 C5*  P1  
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      P1     4 O5*  OP2  OP1  OP3 
CONECT      OP2    2 P1  1HP3 
CONECT      OP1    1 P1  
CONECT      OP3    2 P1  1HP2 
xxCONECT     1HP3    1 OP2 
xxCONECT     1HP2    1 OP3 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H4*    1 C4* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H1*    1 C1* 
CONECT     1HN3    1 N3  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT     1HC6    1 C6  
CONECT     1H3*    1 C3* 
END
HET    FDM             35
HETSYN     FDM PHOSPHORIC ACID MONO-[3-FLUORO-5-(5-METHYL-2,4-DIOXO-
HETSYN   2 FDM 3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYRO-FURAN-2-
HETSYN   3 FDM YLMETHYL] ESTER
HETNAM     FDM 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE
FORMUL      FDM    C10 H14 N2 O7 F1 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  1H7  2H7  3H7  
CONECT      O4     2 C5   C3  
CONECT      C3     3 O4   N2   O3  
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     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-
HETSYN   2 FDN OXAZOLIDINE-2,4-DIONE
HETNAM     FDN (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-
HETNAM   2 FDN OXAZOLIDINE-2,4-DIONE
FORMUL      FDN    C16 H12 N2 O3 F2

RESIDUE   FDP     34
CONECT      P1     4 O2   O1P  O2P  O3P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2  1H1  2H1  
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  1H6  2H6  
CONECT      O6     2 C6   P2  
CONECT      P2     4 O6   O4P  O5P  O6P 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    FDP             34
HETNAM     FDP FRUCTOSE-2,6-DIPHOSPHATE
FORMUL      FDP    C6 H14 O12 P2

RESIDUE   FDQ     32
CONECT      P1     4 O1P  O2P  O3P  C21 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      C21    4 P1   C2  1H21 2H21 
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  1H6  2H6  
CONECT      O6     2 C6   P2  
CONECT      P2     4 O6   O4P  O5P  O6P 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
xxCONECT     6HOP    1 O6P 
xxCONECT     5HOP    1 O5P 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H6     1 C6  
CONECT     2H6     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     1H21    1 C21 
CONECT     2H21    1 C21 
END
HET    FDQ             32
HETNAM     FDQ D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-
HETNAM   2 FDQ PHOSPHATE
FORMUL      FDQ    C6 H14 O10 P2

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 
xxCONECT      HO5    1 O5  
END
HET    FDS             39
HETNAM     FDS FLUORESCIN
FORMUL      FDS    C20 H14 O5

RESIDUE   FDT     28
CONECT      C1     3 C2   H1   N8  
CONECT      C2     3 C1   C5   C3  
CONECT      C3     3 C2   H3   O7  
CONECT      C5     4 C2   S6   H5   C10 
CONECT      S6     2 C5   C11 
CONECT      O7     1 C3  
CONECT      N8     3 C1   C9   HN8 
CONECT      C9     3 N8   C12  C11 
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  H14  N18 
CONECT      O15    1 C12 
CONECT      N16    2 C10  N17 
CONECT      N17    2 N16  N18 
CONECT      N18    3 C14  N17  C19 
CONECT      C19    4 N18 1H19 2H19 3H19 
xxCONECT      H13    1 O13 
CONECT      H11    1 C11 
CONECT      H5     1 C5  
CONECT      H14    1 C14 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      HN8    1 N8  
END
HET    FDT             28
HETSYN     FDT 7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-
HETSYN   2 FDT [1,4]THIAZEPINE-3-CARBOXYLIC ACID, BRL42715, C6-(N1-
HETSYN   3 FDT METHYL-1,2,3-TRIAZOLYLMETHYLENE)PENEM
HETNAM     FDT (7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-
HETNAM   2 FDT DIHYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID
FORMUL      FDT    C10 H10 N4 O3 S1

RESIDUE   FE       1
CONECT     FE      0
END
HET    FE               1
HETNAM     FE  FE (III) ION
FORMUL      FE     FE1 3+

RESIDUE   FE2      1
CONECT     FE      0
END
HET    FE2              1
HETNAM     FE2 FE (II) ION
FORMUL      FE2    FE1 2+

RESIDUE   FEA      6
CONECT     FE1     1 O   
CONECT     FE2     2 O    NA  
CONECT      O      2FE1  FE2  
CONECT      NA     2FE2   NB  
CONECT      NB     2 NA   NC  
CONECT      NC     1 NB  
END
HET    FEA              6
HETNAM     FEA MONOAZIDO-MU-OXO-DIIRON
FORMUL      FEA    N3 O1 FE2

RESIDUE   FEC     85
CONECT      O1A    2 H1A  CGA 
CONECT      CGA    3 O1A  O2A  CBA 
CONECT      O2A    1 CGA 
CONECT      CBA    4 CGA 1HBA 2HBA  CAA 
CONECT      CAA    4 CBA 1HAA 2HAA  C3A 
CONECT      C3A    3 CAA  C2A  C4A 
CONECT      C2A    3 C3A  C1A  CMA 
CONECT      C1A    3 C2A  CHA  NA  
CONECT      CHA    3 C1A  HHA  C4D 
CONECT      C4D    3 CHA  ND   C3D 
CONECT      ND     3 C4D  C1D FE   
CONECT      C1D    3 ND   CHD  C2D 
CONECT      CHD    3 C1D  HHD  C4C 
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  HHC  C4B 
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 1HMB 2HMB 3HMB 
CONECT      CAB    4 C3B 1HAB 2HAB  CBB 
CONECT      CBB    4 CAB 1HBB 2HBB  CGB 
CONECT      CGB    3 CBB  O1B  O2B 
CONECT      O1B    1 CGB 
CONECT      O2B    2 CGB  H2B 
CONECT      CAC    4 C2C 1HAC 2HAC  CBC 
CONECT      CBC    4 CAC 1HBC 2HBC  CGC 
CONECT      CGC    3 CBC  O1C  O2C 
CONECT      O1C    1 CGC 
CONECT      O2C    2 CGC  H2C 
CONECT      CMC    4 C3C 1HMC 2HMC 3HMC 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C4D  C2D  CAD 
CONECT      CAD    4 C3D 1HAD 2HAD  CBD 
CONECT      CBD    4 CAD 1HBD 2HBD  CGD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  H2D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CMA    4 C2A 1HMA 2HMA 3HMA 
CONECT      H1A    1 O1A 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT      HHA    1 CHA 
CONECT      HHD    1 CHD 
CONECT      HHC    1 CHC 
CONECT      HHB    1 CHB 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
xxCONECT      H2B    1 O2B 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
xxCONECT      H2C    1 O2C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
END
HET    FEC             85
HETSYN     FEC FE-COPROPORPHYRIN III
HETNAM     FEC 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC
HETNAM   2 FEC ACID FERROUS COMPLEX
FORMUL      FEC    C36 H36 N4 O8 FE1

RESIDUE   FEL     10
CONECT     FE      3 O1   O2   O3  
CONECT      O1     3FE   1HO1 2HO1 
CONECT      O2     3FE   1HO2 2HO2 
CONECT      O3     3FE   1HO3 2HO3 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
END
HET    FEL             10
HETNAM     FEL HYDRATED FE
FORMUL      FEL    H6 O3 FE1 3+

RESIDUE   FEM     37
CONECT     FE     10 C1   C2   C3   C4   C5   C6   C7   C8   C9   C10 
CONECT      C1     4FE    C2   C5   C11 
CONECT      C2     4FE    C1   C3   H2  
CONECT      C3     4FE    C2   C4   H3  
CONECT      C4     4FE    C3   C5   H4  
CONECT      C5     4FE    C1   C4   H5  
CONECT      C6     4FE    C7   C10  H6  
CONECT      C7     4FE    C6   C8   H7  
CONECT      C8     4FE    C7   C9   H8  
CONECT      C9     4FE    C8   C10  H9  
CONECT      C10    4FE    C6   C9   H10 
CONECT      C11    4 C1   C12 1H11 2H11 
CONECT      C12    4 C11  N13 1H12 2H12 
CONECT      N13    3 C12  C14  C17 
CONECT      C14    3 N13  C15  O18 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 N13  C16  O19 
CONECT      O18    1 C14 
CONECT      O19    1 C17 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
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    FEM             37
HETNAM     FEM N-(2-FERROCENYLETHYL)MALEIMIDE
FORMUL      FEM    C16 H17 N1 O2 FE1

RESIDUE   FEN     62
CONECT      C1     4 C2   C6   C16  C17 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      C1'    3 N    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      O      1 C15 
CONECT      N      3 C15  C1'  HN  
CONECT      O4'    2 C4' 'HO4 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    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      2FE1  FE2  
END
HET    FEO              3
HETNAM     FEO MU-OXO-DIIRON
FORMUL      FEO    O1 FE2

RESIDUE   FEP     50
CONECT      C1     4 C2   C6  1HC1 2HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C13 1HC4 2HC4 
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 
xxCONECT      HO2    1 OP2 
xxCONECT      HO3    1 OP3 
xxCONECT      HO5    1 OP5 
xxCONECT      HO6    1 OP6 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
END
HET    FEP             50
HETNAM     FEP [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-
HETNAM   2 FEP PHENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID
FORMUL      FEP    C18 H20 O6 F4 P2

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  1H10 2H10 3H10 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
xxCONECT      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     2FE1  FE2  
CONECT      S2     2FE1  FE2  
END
HET    FES              4
HETNAM     FES FE2/S2 (INORGANIC) CLUSTER
FORMUL      FES    FE2 S2

RESIDUE   FEX     75
CONECT      C26    4 O2  1H26 2H26 3H26 
CONECT      O2     2 C26  C25 
CONECT      C25    3 O2   O3   C24 
CONECT      O3     1 C25 
CONECT      C24    4 C25  C23 1H24 2H24 
CONECT      C23    4 C24  C21 1H23 2H23 
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 1H15 2H15 
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  1H2  2H2  3H2  
CONECT      C3     4 N1  1H3  2H3  3H3  
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     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H22    1 C22 
CONECT     1H15    1 C15 
CONECT     2H15    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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     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)
HETNAM   2 FEX BIPHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE
FORMUL      FEX    C32 H38 N2 O3

RESIDUE   FF3     17
CONECT      N4     31HN4 2HN4  C1  
CONECT      C1     3 N4   N1   S1  
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  1HN3 2HN3 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    FF3             17
HETNAM     FF3 1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-
HETNAM   2 FF3 DIFLUOROMETHANESULFONAMIDE
FORMUL      FF3    C3 H4 N4 O2 F2 S2

RESIDUE   FFA     49
CONECT      C1     4 C6   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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   C11  C8   H7  
CONECT      C8     4 C7   C14  C9   H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C5   C9  1H10 2H10 
CONECT      C11    4 C7   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C6  1H19 2H19 3H19 
CONECT      O3     1 C3  
CONECT      O17    2 C17 HO17 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     HO17    1 O17 
END
HET    FFA             49
HETSYN     FFA EPI-TESTOSTERONE
HETNAM     FFA (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-
HETNAM   2 FFA EN-3-ONE
FORMUL      FFA    C19 H28 O2

RESIDUE   FFB     34
CONECT      C01    3 C02  C06 CH01 
CONECT      C02    3 C01  C03 CH02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 CH04 
CONECT      C05    3 C04  C06 CH05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 NH09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HNP 2HNP 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     NH09    1 N09 
CONECT     CH01    1 C01 
CONECT     CH02    1 C02 
CONECT     CH04    1 C04 
CONECT     CH05    1 C05 
CONECT     1HNP    1 NP2 
CONECT     2HNP    1 NP2 
END
HET    FFB             34
HETNAM     FFB N-(2,3,4,5,6-PENTAFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      FFB    C14 H9 N2 O3 F5 S1

RESIDUE   FFC     43
CONECT      C1A    4 C2A  O5A 1H1A 2H1A 
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 1H6A 2H6A 
CONECT      F2A    1 C2A 
CONECT      O3A    2 C3A AHO3 
CONECT      O4A    2 C4A  C1B 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A AHO6 
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 1H6B 2H6B 
CONECT      O2B    2 C2B BHO2 
CONECT      O3B    2 C3B BHO3 
CONECT      O4B    2 C4B BHO4 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B BHO6 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     AHO3    1 O3A 
CONECT     AHO6    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     BHO2    1 O2B 
CONECT     BHO3    1 O3B 
CONECT     BHO4    1 O4B 
CONECT     BHO6    1 O6B 
END
HET    FFC             43
HETNAM     FFC 2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE
FORMUL      FFC    C12 H21 O9 F1

RESIDUE   FFF     52
CONECT      PA     4 O3A  O2A  O1A  O5A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5A    2 PA   C1  
CONECT      PB     4 O2B  O1B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PA   PB  
CONECT      O3B    2 PB  3HOB 
CONECT      C1     4 O5A  C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C14 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   C13 
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  C15 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C15    4 C11 1H15 2H15 3H15 
CONECT      C13    4 C7  1H13 2H13 3H13 
CONECT      C14    4 C3   F3   F2   F1  
CONECT      F1     1 C14 
CONECT      F2     1 C14 
CONECT      F3     1 C14 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
END
HET    FFF             52
HETNAM     FFF TRIFLUOROFURNESYL DIPHOSPHATE
FORMUL      FFF    C15 H25 O7 F3 P2

RESIDUE   FFO     55
CONECT      N1     3 C2   C8A  HN1 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
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   C5A 
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     3 C6   N8   H7  
CONECT      N8     2 C7   C8A 
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   N10 1H9  2H9  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
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      HN1    1 N1  
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
CONECT      H5A    1 C5A 
END
HET    FFO             55
HETNAM     FFO 5-FORMYL-6-HYDROFOLIC ACID
FORMUL      FFO    C20 H21 N7 O7

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 1H18 2H18 
CONECT      C17    4 C18  N16 1H17 2H17 
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  1H7  2H7  
CONECT      C6     4 C7   N5  1H6  2H6  
CONECT      N5     3 C6   C3   HN5 
CONECT      C3     3 N5   O4   C2  
CONECT      O4     1 C3  
CONECT      C2     4 C3  BR1  1H2  2H2  
CONECT     BR1     1 C2  
CONECT      C14    4 C11  O15 1H14 2H14 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H16    1 N16 
CONECT      H11    1 C11 
CONECT      H10    1 N10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN5    1 N5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 O15 
END
HET    FG1             53
HETNAM     FG1 N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-
HETNAM   2 FG1 HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID
FORMUL      FG1    C18 H23 N4 O7 BR1

RESIDUE   FGL     13
CONECT      N      3 CA  2H   1H   
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     2H      1 N   
CONECT     1H      1 N   
CONECT      HA     1 CA  
xxCONECT      HG1    1 OG1 
xxCONECT      HXT    1 OXT 
END
HET    FGL             13
HETNAM     FGL 2-AMINOPROPANEDIOIC ACID
FORMUL      FGL    C3 H5 N1 O4

RESIDUE   FGP     20
CONECT      N      3 CA  1HN  2HN  
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    O2  
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      O2     2 C    HO2 
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HOG    1 OG1 
xxCONECT      HO2    1 O2  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     HO2P    1 O2P 
CONECT     HO3P    1 O3P 
END
HET    FGP             20
HETNAM     FGP 2-AMINO-3-HYDROXY-3-PHOSPHONOOXY-PROPIONIC ACID
FORMUL      FGP    C3 H8 N1 O7 P1

RESIDUE   FGR     35
CONECT      C1     4 C2   O6   C5   H1  
CONECT      O6     2 C1   HO6 
CONECT      C2     4 C1   O8   C3   H2  
CONECT      O8     2 C2   HO8 
CONECT      C3     4 C2   N19  O4   H3  
CONECT      O4     2 C3   C5  
CONECT      C5     4 C1   O4   C10  H5  
CONECT      C10    4 C5   O12 1H10 2H10 
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 1H23 2H23 
CONECT      N24    3 C23  C19 HN24 
CONECT      P15    4 O12  O17  O18  O16 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     HN19    1 N19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     HN24    1 N24 
CONECT     HO16    1 O16 
CONECT     HO18    1 O18 
CONECT      H19    1 C19 
END
HET    FGR             35
HETNAM     FGR N-(N-FORMYLGLYCYL)-5-O-PHOSPHONO-BETA-D-
HETNAM   2 FGR RIBOFURANOSYLAMINE
FORMUL      FGR    C8 H15 N2 O9 P1

RESIDUE   FHB     16
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   F3  
CONECT      F3     1 C3  
CONECT      C4     3 C3   C5   O4  
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  
xxCONECT      HO2    1 O2  
END
HET    FHB             16
HETNAM     FHB 3-FLUORO-4-HYDROXYBENZOIC ACID
FORMUL      FHB    C7 H5 O3 F1

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      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      HO1    1 O1  
END
HET    FHC             19
HETSYN     FHC (E)-2-FLUORO-P-HYDROXYCINNAMATE
HETNAM     FHC 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE
FORMUL      FHC    C9 H6 O3 F1 1-

RESIDUE   FHI     26
CONECT      FAT    1 CAN 
CONECT      CAN    3 FAT  CAO  CAM 
CONECT      CAM    3 CAN  HAM  CAF 
CONECT      CAF    3 CAM  FAE  CAG 
CONECT      FAE    1 CAF 
CONECT      CAG    3 CAF  HAG  CAH 
CONECT      CAH    3 CAG  CAO  HAH 
CONECT      CAO    3 CAN  CAH  CAP 
CONECT      CAP    3 CAO  CAQ  CAI 
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  IAS 
CONECT      IAS    1 CAR 
CONECT      CAK    3 CAJ  CAR  OAL 
CONECT      OAL    2 CAK  HAL 
xxCONECT      HAD    1 OAD 
CONECT      HAL    1 OAL 
CONECT      HAQ    1 CAQ 
CONECT      HAI    1 CAI 
CONECT      HAM    1 CAM 
CONECT      HAG    1 CAG 
CONECT      HAH    1 CAH 
END
HET    FHI             26
HETSYN     FHI IODODIFLUNISAL
HETNAM     FHI 2',4'-DIFLUORO-4-HYDROXY-5-IODO-1,1'-BIPHENYL-3-
HETNAM   2 FHI CARBOXYLIC ACID
FORMUL      FHI    C13 H7 O3 F2 I1

RESIDUE   FHL     38
CONECT      O1     1 C1  
CONECT      C1     3 O1   O2   C2  
CONECT      O2     2 C1   H2  
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     3 C3   C5   NZ  
CONECT      C5     4 C4   O3  1H5C 2H5C 
CONECT      O3     2 C5   H3  
CONECT      NZ     2 C4   CE  
CONECT      CE     4 NZ   CD  1HEC 2HEC 
CONECT      CD     4 CE   CG  1HDC 2HDC 
CONECT      CG     4 CD   CB  1HGC 2HGC 
CONECT      CB     4 CG   CA  1HBC 2HBC 
CONECT      CA     4 CB   N    C    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H2     1 O2  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H3     1 O3  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      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-
HETNAM   2 FHL LYSINE
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  C20  F19 
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 1H13 2H13 
CONECT      C11    4 C13  C12  O11  C10 
CONECT      O11    2 C11  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C10    3 C11  O10  N9  
CONECT      O10    1 C10 
CONECT      N9     3 C10  C6   HN9 
CONECT      C6     3 N9   C1   C5  
CONECT      C5     3 C6   C4   H5  
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   N8  
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H11    1 O11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      HN9    1 N9  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
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 N2 O5 F4

RESIDUE   FHP     47
CONECT      C1     4 C2   PA   O1   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C15  C4  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   C14 
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  C13 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C14    4 C7  1H14 2H14 3H14 
CONECT      C15    4 C3  1H15 2H15 3H15 
CONECT      O1     2 C1   HO1 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA  3HOA 
CONECT      PA     4 C1   O1A  O2A  O3A 
CONECT      HO1    1 O1  
xxCONECT     2HOA    1 O2A 
xxCONECT     3HOA    1 O3A 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    FHP             47
HETSYN     FHP FARNESYL HYDROXYPHOSPHONATE
HETNAM     FHP 1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE
HETNAM   2 FHP PHOSPHONIC ACID
FORMUL      FHP    C15 H27 O4 P1

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   H6   O6  
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      C1*    4 C5   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O3*    2 C3*  H3T 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
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     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HO6    1 O6  
END
HET    FHU             37
HETNAM     FHU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE-5'-
HETNAM   2 FHU MONOPHOSPHATE
FORMUL      FHU    C9 H14 N2 O10 F1 P1

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 1H21 2H21 
CONECT      O20    1 C19 
CONECT      C8I    4 C7I  C9  1H8I 2H8I 
CONECT      N1I    3 C2I  C7I  H1I 
CONECT      O6I    1 C5  
CONECT      O3I    1 C2I 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      H9     1 C9  
CONECT     1H8I    1 C8I 
CONECT     2H8I    1 C8I 
CONECT      H4     1 N4  
CONECT      H1I    1 N1I 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    FID             30
HETSYN     FID FIDARESTAT
HETNAM     FID (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-
HETNAM   2 FID IMIDAZOLIDINE]-2',5'-DIONE
FORMUL      FID    C12 H10 N3 O4 F1

RESIDUE   FIH     40
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   F12  C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C14  S11  C8  
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   H17  S18 
CONECT      S18    4 N17  O26  O27  C20 
CONECT      C19    3 C24  C20  H19 
CONECT      C20    3 S18  C19  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  C24  C25 
CONECT      C24    3 C19  C23  H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      O26    1 S18 
CONECT      O27    1 S18 
xxCONECT      H15    1 O15 
CONECT      H9     1 C9  
CONECT      H17    1 N17 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H19    1 C19 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    FIH             40
HETSYN     FIH 5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-
HETSYN   2 FIH CARBOXYLIC ACI
HETNAM     FIH 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}
HETNAM   2 FIH THIOPHENE-2-CARBOXYLIC ACID
FORMUL      FIH    C18 H14 N1 O4 F1 S2

RESIDUE   FII     54
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C6   C10 
CONECT      C6     4 C2  1H6  2H6  3H6  
CONECT      C10    3 C2   C11 1H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C15 1H12 2H12 
CONECT      C15    3 C12  C18  C22 
CONECT      C18    4 C15 1H18 2H18 3H18 
CONECT      C22    3 C15  C23 1H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C27 1H24 2H24 
CONECT      C27    3 C24  C30  C34 
CONECT      C30    4 C27 1H30 2H30 3H30 
CONECT      C34    3 C27  C35 1H34 
CONECT      C35    4 C34  O36 1H35 2H35 
CONECT      O36    2 C35  N42 
CONECT      N42    3 O36  C43 1HN  
CONECT      C43    3 N42  O44  C45 
CONECT      O44    1 C43 
CONECT      C45    4 C43  P46 1H45 2H45 
CONECT      P46    4 C45  O49  O50  O51 
CONECT      O49    1 P46 
CONECT      O50    2 P46 1H50 
CONECT      O51    2 P46 1H51 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1HN     1 N42 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
xxCONECT     1H51    1 O51 
xxCONECT     1H50    1 O50 
END
HET    FII             54
HETSYN     FII FPP ANALOG
HETNAM     FII [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-
HETNAM   2 FII METHYL]-PHOSPHONIC ACID
FORMUL      FII    C17 H30 N1 O5 P1

RESIDUE   FIL     41
CONECT      O19    1 C18 
CONECT      C18    3 O19  O21  N20 
CONECT      N20    3 C18 1H20 2H20 
CONECT      O21    2 C18  N2  
CONECT      N2     2 O21  C1  
CONECT      C1     3 N2   C3   C17 
CONECT      C17    4 C1  1H17 2H17 3H17 
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  1H8  2H8  3H8  
CONECT      C9     3 C6   C16  O10 
CONECT      C16    3 C3   C9   H16 
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10  C15  C12  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C11  C14 1H15 2H15 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H16    1 C16 
CONECT      H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
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 C2   C15  C4  
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  O1   C1  
CONECT      C1     3 C17  C2   H1  
CONECT      C2     3 C14  C1   H2  
CONECT      O1     2 C17  C3  
CONECT      C3     4 O1  1H3  2H3  3H3  
CONECT      C4     3 C14  C9   C5  
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 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      P1     4 C10  O4   O5   O6  
CONECT      O4     2 P1   HO4 
CONECT      O5     1 P1  
CONECT      O6     2 P1   HO6 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    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]
HETNAM   2 FIN AMINO}-2-METHYLPROPYLPHOSPHONIC ACID
FORMUL      FIN    C17 H22 N1 O6 P1 S1

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 1H3P 2H3P 
CONECT      C2P    4 C3P  C1P 1H2P 2H2P 
CONECT      C1P    4 C2P  OP4 1H1P 2H1P 
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     1H3P    1 C3P 
CONECT     2H3P    1 C3P 
CONECT     1H2P    1 C2P 
CONECT     2H2P    1 C2P 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
xxCONECT      HO2    1 OP2 
xxCONECT      HO3    1 OP3 
END
HET    FIP             31
HETNAM     FIP 5-FLUOROINDOLE PROPANOL PHOSPHATE
FORMUL      FIP    C11 H13 N1 O4 F1 P1

RESIDUE   FIR     30
CONECT      O3I    1 C2I 
CONECT      O6I    1 C5  
CONECT      N1I    3 C7I  H1I  C2I 
CONECT      C2I    3 O3I  N1I  N4  
CONECT      N4     3 C2I  HN4  C5  
CONECT      O10    2 C9   C11 
CONECT      C16    3 C11  H16  C15 
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  H9   C8I 
CONECT      C5     3 O6I  N4   C7I 
CONECT      F17    1 C14 
CONECT      O20    1 C19 
CONECT      N21    31H21 2H21  C19 
CONECT      C19    3 C9   O20  N21 
CONECT      C7I    4 N1I  C12  C5   C8I 
CONECT      C8I    4 C9   C7I 1H8I 2H8I 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      H9     1 C9  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H1I    1 N1I 
CONECT      HN4    1 N4  
CONECT     1H8I    1 C8I 
CONECT     2H8I    1 C8I 
END
HET    FIR             30
HETSYN     FIR FIDARESTAT(STEREOISOMER)
HETNAM     FIR (2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-
HETNAM   2 FIR IMIDAZOLIDINE]-2',5'-DIONE
FORMUL      FIR    C12 H10 N3 O4 F1

RESIDUE   FIS     30
CONECT      O3I    1 C2I 
CONECT      O6I    1 C5  
CONECT      N1I    3 C7I  H1I  C2I 
CONECT      C2I    3 O3I  N1I  N4  
CONECT      N4     3 C2I  HN4  C5  
CONECT      F17    1 C14 
CONECT      C16    3 C11  H16  C15 
CONECT      C11    3 C16  O10  C12 
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    31H21 2H21  C19 
CONECT      O20    1 C19 
CONECT      C19    3 N21  O20  C9  
CONECT      C7I    4 N1I  C12  C5   C8I 
CONECT      C8I    4 C7I  C9  1H8I 2H8I 
CONECT      C9     4 O10  C19  C8I  H9  
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      H9     1 C9  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H1I    1 N1I 
CONECT      HN4    1 N4  
CONECT     1H8I    1 C8I 
CONECT     2H8I    1 C8I 
END
HET    FIS             30
HETSYN     FIS FIDARESTAT(STEREOISOMER)
HETNAM     FIS (2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-
HETNAM   2 FIS IMIDAZOLIDINE]-2',5'-DIONE
FORMUL      FIS    C12 H10 N3 O4 F1

RESIDUE   FK5    126
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3   N7   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      C8     3 N7   C9   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 1H12 2H12 
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 1H16 2H16 
CONECT      C17    4 C16  C18  C36  H17 
CONECT      C18    4 C17  C19 1H18 2H18 
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 1H23 2H23 
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 1H30 2H30 
CONECT      C31    4 C30  C32  O11  H31 
CONECT      C32    4 C31  C33  O12  H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C29  C33 1H34 2H34 
CONECT      C35    4 C11 1H35 2H35 3H35 
CONECT      C36    4 C17 1H36 2H36 3H36 
CONECT      C37    4 C19 1H37 2H37 3H37 
CONECT      C38    4 C21  C39 1H38 2H38 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    3 C39 1H40 2H40 
CONECT      C41    4 C25 1H41 2H41 3H41 
CONECT      C42    4 C27 1H42 2H42 3H42 
CONECT      C43    4 O7  1H43 2H43 3H43 
CONECT      C44    4 O8  1H44 2H44 3H44 
CONECT      C45    4 O11 1H45 2H45 3H45 
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 0HO1 
CONECT      O11    2 C31  C45 
CONECT      O12    2 C32 2HO1 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      HO6    1 O6  
CONECT     0HO1    1 O10 
CONECT     2HO1    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   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  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N1  1H6  2H6  
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 1H11 2H11 
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 1H34 2H34 3H34 
CONECT      O7     2 C12  C42 
CONECT      C42    4 O7  1H42 2H42 3H42 
CONECT      C14    4 C13  O8   C15  H14 
CONECT      O8     2 C14  C43 
CONECT      C43    4 O8  1H43 2H43 3H43 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C35  C17  H16 
CONECT      C35    4 C16 1H35 2H35 3H35 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C36  C19 
CONECT      C36    4 C18 1H36 2H36 3H36 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    4 C19  C37  C21  H20 
CONECT      C37    4 C20  C51 1H37 2H37 
CONECT      C21    3 C20  O9   C22 
CONECT      O9     1 C21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  O10  C24  H23 
CONECT      O10    2 C23  HO0 
CONECT      C24    4 C23  C40  C25  H24 
CONECT      C40    4 C24 1H40 2H40 3H40 
CONECT      C25    4 O1   C24  C26  H25 
CONECT      C26    3 C25  C41  C27 
CONECT      C41    4 C26 1H41 2H41 3H41 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    4 C27  C29  C33  H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31  O11  H30 
CONECT      C31    4 C30  C32  O12  H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C28  C32 1H33 2H33 
CONECT      O11    2 C30  C44 
CONECT      C44    4 O11 1H44 2H44 3H44 
CONECT      O12    2 C31  HO2 
CONECT      C51    4 C37  O17 1H51 2H51 
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 1H49 2H49 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      HO6    1 O6  
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H14    1 C14 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT      HO0    1 O10 
CONECT      H24    1 C24 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H25    1 C25 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      HO2    1 O12 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      HN2    1 N2  
CONECT     1H49    1 C49 
CONECT     2H49    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
HETNAM   2 FKA ESTER
FORMUL      FKA    C51 H76 N2 O14

RESIDUE   FKD     33
CONECT      O1B    2 C1   H1B 
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   O4   C5   H4  
CONECT      O4     2 C4   HO4 
CONECT      O6     2 C2   C6  
CONECT      C6     4 O6   C5   C7   H6  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C5   HO5 
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  1H9  2H9  
CONECT      O9     2 C9   HO9 
CONECT      H1B    1 O1B 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
END
HET    FKD             33
HETSYN     FKD 2-KETO-3-DEOXY-D-GLYCERO-D-GALACTO-3-FLUORONONONIC
HETSYN   2 FKD ACID; 2,6-ANHYDRO-3-DEOXY-3-FLUORONONONIC ACID
HETNAM     FKD 2,6-ANHYDRO-3-DEOXY-3-FLUORO-L-ARABINO-D-GALACTO-
HETNAM   2 FKD NONONIC ACID
FORMUL      FKD    C9 H15 O8 F1

RESIDUE   FKI     18
CONECT      N      3 CA  2H   1H   
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    CD  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  2HB  1HB  
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     2H      1 N   
CONECT     1H      1 N   
CONECT      HA     1 CA  
CONECT     2HB     1 CB  
CONECT     1HB     1 CB  
CONECT      HG     1 CG  
xxCONECT      HE1    1 OE1 
END
HET    FKI             18
HETNAM     FKI 5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOIC ACID
FORMUL      FKI    C5 H7 N1 O3 F2

RESIDUE   FKP     89
CONECT      C1     4 C2   C10  O2   H1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C18  C19 
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7   O3   H6  
CONECT      O3     2 C6   HO3 
CONECT      C7     4 C6   C8   O4   H7  
CONECT      O4     2 C7   C21 
CONECT      C8     4 C7   C9   C17  O1  
CONECT      O1     2 C8   C13 
CONECT      C9     4 C8   C10  C11  O6  
CONECT      O6     2 C9   HO6 
CONECT      C10    4 C1   C5   C9   C20 
CONECT      C11    3 C9   C12  O7  
CONECT      O7     1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 O1   C12  C14  C16 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14 1H15 2H15 
CONECT      C16    4 C13 1H16 2H16 3H16 
CONECT      C17    4 C8  1H17 2H17 3H17 
CONECT      C18    4 C4  1H18 2H18 3H18 
CONECT      C19    4 C4  1H19 2H19 3H19 
CONECT      C20    4 C10 1H20 2H20 3H20 
CONECT      C21    3 O4   C22  O5  
CONECT      O5     1 C21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  N1  1H25 2H25 
CONECT      N1     3 C25  C26  C29 
CONECT      C26    4 N1   C27 1H26 2H26 
CONECT      C27    4 C26  N2  1H27 2H27 
CONECT      N2     3 C27  C28  C30 
CONECT      C28    4 N2   C29 1H28 2H28 
CONECT      C29    4 N1   C28 1H29 2H29 
CONECT      C30    4 N2  1H30 2H30 3H30 
CONECT      H1     1 C1  
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO3    1 O3  
CONECT      H7     1 C7  
CONECT      HO6    1 O6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    FKP             89
HETNAM     FKP METHYLPIPERAZINOFORSKOLIN
FORMUL      FKP    C30 H50 N2 O7

RESIDUE   FL1     64
CONECT      S1     4 N1   O1   O2   C1  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      C1     3 S1   C6   C2  
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 1H7  2H7  
CONECT      C29    4 C7   N2  1H29 2H29 
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  C27  C25 
CONECT      C17    3 C27  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  O6   C20 
CONECT      C20    3 C19  C28  H20 
CONECT      C21    3 C26  C22  H21 
CONECT      C22    3 C21  O7   C23 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
xxCONECT      HO4    1 O4  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      HO7    1 O7  
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    FL1             64
HETSYN     FL1 (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN
HETNAM     FL1 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)
HETNAM   2 FL1 CARBONOTHIOYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-
HETNAM   3 FL1 YL)BENZOIC ACID
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 1H13 2H13 3H13 
CONECT      C14    3 C12  O    O1  
CONECT      O      1 C14 
CONECT      O1     2 C14  C16 
CONECT      F      1 C11 
CONECT      C16    4 O1  1H16 2H16 3H16 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    FL2             34
HETNAM     FL2 FLURBIPROFEN METHYL ESTER
FORMUL      FL2    C16 H15 O2 F1

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   C3* 
CONECT      C4     3 C3   C4A  O4  
CONECT      C4A    3 C4   C5   C8A 
CONECT      C5     3 C4A  C6  1H5  
CONECT      C6     3 C5   C7   O6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C8A 1H8  
CONECT      C8A    3 O1   C4A  C8  
CONECT      C1'    3 C2   C2'  C6' 
CONECT      C2'    3 C1'  C3' 1H2' 
CONECT      C3'    3BR3   C2'  C4' 
CONECT      C4'    3 C3'  C5'  O4' 
CONECT      C5'    3BR5   C4'  C6' 
CONECT      C6'    3 C1'  C5' 1H6' 
CONECT      O4'    2 C4' OH4' 
CONECT      C3*    4 C3  1H3* 2H3* 3H3* 
CONECT      O4     1 C4  
CONECT      O6     2 C6  1HO6 
CONECT     OH4'    1 O4' 
CONECT     1H6'    1 C6' 
CONECT     1H2'    1 C2' 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     3H3*    1 C3* 
CONECT     1H5     1 C5  
CONECT     1H8     1 C8  
CONECT     1H7     1 C7  
CONECT     1HO6    1 O6  
END
HET    FL8             32
HETNAM     FL8 6,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONE
FORMUL      FL8    C16 H10 O4 BR2

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 O6 BR2

RESIDUE   FLA     13
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   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      HN2    1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
END
HET    FLA             13
HETNAM     FLA TRIFLUOROALANINE
FORMUL      FLA    C3 H4 N1 O2 F3

RESIDUE   FLC     18
CONECT      CAC    3 CA   OA1  OA2 
CONECT      CA     4 CAC  CB  1HA  2HA  
CONECT      CB     4 CA   CBC  CG   OHB 
CONECT      CBC    3 CB   OB1  OB2 
CONECT      CG     4 CB   CGC 1HG  2HG  
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     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HOB    1 OHB 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
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 C14  C9   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 1H18 2H18 3H18 
CONECT      C19    4 N2   C20 1H19 2H19 
CONECT      C20    4 C19  N21 1H20 2H20 
CONECT      N21    4 C20  C22 1HN2 2HN2 
CONECT      C22    4 N21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23 XC24 1H24 2H24 
CONECT     XC1     3XN2  XC17 XH1  
CONECT     XN2     3XC1  XC3  XC19 
CONECT     XC3     3XN2  XC4  XH3  
CONECT     XC4     3XC3  XC12 XH4  
CONECT     XC5     3XC6  XC12 XH5  
CONECT     XC6     3XC5  XC13 XH6  
CONECT     XN7     3XC13 XC14 XHN7 
CONECT     XC8     3XC14 XC9  XH8  
CONECT     XC9     3XC8  XC10 XH9  
CONECT     XC10    3XC9  XO10 XC11 
CONECT     XO10    2XC10 XC18 
CONECT     XC11    3XC10 XC15 XH11 
CONECT     XC12    3XC4  XC5  XC17 
CONECT     XC13    3XC6  XN7  XC16 
CONECT     XC14    3XN7  XC8  XC15 
CONECT     XC15    3XC11 XC14 XC16 
CONECT     XC16    3XC13 XC15 XC17 
CONECT     XC17    3XC1  XC12 XC16 
CONECT     XC18    4XO10 1HX8 2HX8 3HX8 
CONECT     XC19    4XN2  XC20 1HX9 2HX9 
CONECT     XC20    4XC19 XN21 1HX0 2HX0 
CONECT     XN21    4XC20 XC22 XHN1 XHN2 
CONECT     XC22    4XN21 XC23 1HX2 2HX2 
CONECT     XC23    4XC22 XC24 1HX3 2HX3 
CONECT     XC24    4 C24 XC23 1HX4 2HX4 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1HN2    1 N21 
CONECT     2HN2    1 N21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     XH1     1XC1  
CONECT     XH3     1XC3  
CONECT     XH4     1XC4  
CONECT     XH5     1XC5  
CONECT     XH6     1XC6  
CONECT     XHN7    1XN7  
CONECT     XH8     1XC8  
CONECT     XH9     1XC9  
CONECT     XH11    1XC11 
CONECT     1HX8    1XC18 
CONECT     2HX8    1XC18 
CONECT     3HX8    1XC18 
CONECT     1HX9    1XC19 
CONECT     2HX9    1XC19 
CONECT     1HX0    1XC20 
CONECT     2HX0    1XC20 
CONECT     XHN1    1XN21 
CONECT     XHN2    1XN21 
CONECT     1HX2    1XC22 
CONECT     2HX2    1XC22 
CONECT     1HX3    1XC23 
CONECT     2HX3    1XC23 
CONECT     1HX4    1XC24 
CONECT     2HX4    1XC24 
END
HET    FLD             98
HETSYN     FLD FLEXI-DI
HETNAM     FLD BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,
HETNAM   2 FLD 6-DIAMINE
FORMUL      FLD    C42 H48 N6 O2 4+

RESIDUE   FLE     31
CONECT      N      3 CA   C2   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    OXT 
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      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      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      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
xxCONECT      HO2    1 O2  
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 N1 O2 F3

RESIDUE   FLG     48
CONECT      S1     2 C21  N2  
CONECT      C21    3 S1   N1   H21 
CONECT      N1     2 C21  C17 
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     2 C6   H3  
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     1 C1  
CONECT      N2     2 S1   C22 
CONECT      C22    4 N2   C23 1H22 2H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
xxCONECT      H4     1 O4  
CONECT      H15    1 C15 
CONECT      H8     1 C8  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H3     1 O3  
CONECT      H12    1 C12 
CONECT      H2     1 C2  
CONECT      H13    1 C13 
END
HET    FLG             48
HETNAM     FLG FLUORESCEINYLTHIOUREIDO
FORMUL      FLG    C23 H17 N2 O5 S1

RESIDUE   FLH      4
CONECT      C1     31H1  2H1   O1  
CONECT      O1     1 C1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    FLH              4
HETSYN     FLH METHANAL, OXOMETHANE, OXYMETHYLENE, METHYLENE OXIDE,
HETSYN   2 FLH FORMIC ALDEHYDE, METHYL ALDEHYDE
HETNAM     FLH FORMALDEHYDE
FORMUL      FLH    C1 H2 O1

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  1HC4 2HC4 3HC4 
CONECT      C5     3 C2   C9   HC5 
CONECT      N6     3 C2  1HN6 2HN6 
CONECT      C7     3 C3   C9   HC7 
CONECT      F8     1 C3  
CONECT      C9     3 C5   C7   HC9 
CONECT      HC5    1 C5  
CONECT      HC9    1 C9  
CONECT      HC7    1 C7  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
END
HET    FLM             17
HETNAM     FLM 3-FLUORO-2-METHYL-ANILINE
FORMUL      FLM    C7 H8 N1 F1

RESIDUE   FLN     27
CONECT      O1     2 C2   C8A 
CONECT      C8A    3 O1   C4A  C8  
CONECT      C4A    3 C8A  C4   C5  
CONECT      C4     3 C4A  O4   C3  
CONECT      C3     3 C4  3H    C2  
CONECT      C2     3 O1   C3   C1* 
CONECT      C1*    3 C2   C2*  C6* 
CONECT      C2*    3 C1*  H2*  C3* 
CONECT      C3*    3 C2*  H3*  C4* 
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 5H    C6  
CONECT      C6     3 C5  6H    C7  
CONECT      C7     3 C6   C8  7H   
CONECT      C8     3 C8A  C7  8H   
CONECT     3H      1 C3  
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT      H6*    1 C6* 
CONECT     8H      1 C8  
CONECT     7H      1 C7  
CONECT     6H      1 C6  
CONECT     5H      1 C5  
END
HET    FLN             27
HETSYN     FLN FLAVONE
HETNAM     FLN 2-PHENYL-4H-CHROMEN-4-ONE
FORMUL      FLN    C15 H10 O2

RESIDUE   FLO      1
CONECT      F      0
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 1H13 2H13 3H13 
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     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
xxCONECT      HO1    1 O1  
END
HET    FLP             31
HETNAM     FLP FLURBIPROFEN
FORMUL      FLP    C15 H13 O2 F1

RESIDUE   FLQ     66
CONECT      C1     3 C2   O1   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   C7   O3  
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   O8*  C11  C5* 
CONECT      C11    3 C3   C10  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C1   C12  H13 
CONECT      C14    3 N1   O4   C1* 
CONECT      C16    4 C20  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  N1  1H19 2H19 
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*  C9*  C5* 
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 1H20 2H20 
CONECT      C21    4 C20  N2  1H21 2H21 
CONECT      N2     3 C21  C22  HN2 
CONECT      C22    3 N2   C23  O5  
CONECT      O5     1 C22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      HN2    1 N2  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HN1    1 N1  
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      HO3    1 O3  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H6*    1 C6* 
END
HET    FLQ             66
HETSYN     FLQ FLUORESCEIN ADDUCT
HETNAM     FLQ N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-
HETNAM   2 FLQ SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE
FORMUL      FLQ    C29 H28 N2 O7

RESIDUE   FLT     33
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CE1    3 CD1  CZ  1HE1 
CONECT      CD2    3 CG   CE2 1HD2 
CONECT      CE2    3 CD2  CZ  1HE2 
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  1HO1 
CONECT      O2     1 C3  
CONECT      O3     2 C2  1HO3 
CONECT      O4     1 C2  
CONECT      C3     3 C1   O1   O2  
CONECT      O      1 C   
CONECT      C      3 CA   O    OXT 
CONECT      OXT    2 C   1HOX 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     1HOX    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     1HO3    1 O3  
CONECT     1HO1    1 O1  
END
HET    FLT             33
HETNAM     FLT FLUOROMALONYL TYROSINE
FORMUL      FLT    C12 H12 N1 O7 F1

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      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      HO1    1 O1  
xxCONECT      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  CAJ  CAN 
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  CAO  OAE 
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  HAG  CAJ 
CONECT      CAJ    3 CAM  CAG  OAD 
CONECT      OAD    2 CAJ  HAD 
CONECT      HAC    1 OAC 
CONECT      HAH    1 CAH 
CONECT      HAG    1 CAG 
CONECT      HAD    1 OAD 
CONECT      HAE    1 OAE 
CONECT      HAF    1 CAF 
END
HET    FLV             21
HETSYN     FLV 2,5,7-TRIHYDROXYNAPHTHOQUINONE
HETNAM     FLV FLAVIOLIN
FORMUL      FLV    C10 H6 O5

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  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
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  1H2  2H2  
CONECT      C3     3 C2   C4   C6  
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  2HOP 
CONECT      O3     2 P1  3HOP 
CONECT      HN     1 N   
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     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     2HOP    1 O2  
xxCONECT     3HOP    1 O3  
END
HET    FLX             57
HETNAM     FLX N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-
HETNAM   2 FLX INDOL-3-YL)ETHYL]-PHOSPHONIC ACID
FORMUL      FLX    C21 H26 N3 O6 P1

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  1HN6  C66 
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'  C3'  O2'  H2' 
CONECT      O2'    2 C2' 'HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5' 'HO5 
CONECT      C66    4 N6  1H66 2H66 3H66 
CONECT      H2     1 C2  
CONECT      H7     1 N7  
CONECT     1HN6    1 N6  
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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     'HO5    1 O5' 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT     3H66    1 C66 
END
HET    FM1             35
HETSYN     FM1 N7-METHYL-FORMYCIN A
HETNAM     FM1 2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]
HETNAM   2 FM1 PYRIMIDIN-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  1HN6 2HN6 
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'  C3'  O2'  H2' 
CONECT      O2'    2 C2' 'HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5' 'HO5 
CONECT      C11    4 N1  1H11 2H11 3H11 
CONECT      H2     1 C2  
CONECT      H7     1 N7  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     'HO5    1 O5' 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    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)-
HETNAM   2 FM2 5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      FM2    C11 H16 N5 O4 1+

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  1HM7 2HM7 3HM7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C1'    3 C2'  O1'  O2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1' 'HO2 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C6   C2'  C4'  H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  C8' 1H7' 2H7' 
CONECT      C8'    4 C7'  C9' 1H8' 2H8' 
CONECT      C9'    4 C8'  C11 1H9' 2H9' 
CONECT      C11    4 C9'  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      HN3    1 N3  
CONECT     1HM7    1 C7M 
CONECT     2HM7    1 C7M 
CONECT     3HM7    1 C7M 
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     'HO2    1 O2' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    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' 1H5' 2H5' 
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     1H5'    1 C5' 
CONECT     2H5'    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  1HN6 2HN6 
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'  C3'  O2'  H2' 
CONECT      O2'    2 C2' 'HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5' 'HO5 
CONECT      H2     1 C2  
CONECT      H7     1 N7  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     'HO5    1 O5' 
END
HET    FMC             32
HETNAM     FMC FORMYCIN
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 1H28 2H28 
CONECT      C24    4 C23  O26  C25  H24 
CONECT      O26    2 C24  H26 
CONECT      C25    4 C24 1H25 2H25 3H25 
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 1H22 2H22 3H22 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  N16  H15 
CONECT      N16    3 C12  C15  H16 
CONECT      HN9    1 N9  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      H11    1 C11 
CONECT      H16    1 N16 
CONECT      H15    1 C15 
CONECT      H27    1 O27 
CONECT      H14    1 C14 
CONECT      H20    1 C20 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 O26 
CONECT     1H28    1 N28 
CONECT     2H28    1 N28 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    FMD             48
HETNAM     FMD 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-
HETNAM   2 FMD FLUORO-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-
HETNAM   3 FMD YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE
FORMUL      FMD    C20 H20 N3 O4 F1

RESIDUE   FME     22
CONECT      N      3 CA   CN   HN  
CONECT      CN     3 N    O1   HCN 
CONECT      O1     1 CN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT      HCN    1 CN  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HXT    1 OXT 
END
HET    FME             22
HETNAM     FME N-FORMYLMETHIONINE
FORMUL      FME    C6 H11 N1 O3 S1

RESIDUE   FMF     22
CONECT      C5     4 C6   H5   O    C4  
CONECT      C2     4 C1   H2   F2   C3  
CONECT      F2     1 C2  
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C5   C3   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O      2 C5   C1  
CONECT      C1     4 C2   O    H1   F1  
CONECT      F1     1 C1  
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    FMF             22
HETSYN     FMF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE
HETNAM     FMF 2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE
FORMUL      FMF    C6 H10 O4 F2

RESIDUE   FMI     80
CONECT     FE      4 N C  N D  N A  N B 
CONECT      N A    3FE    C4A  C1A 
CONECT      N B    3FE    C4B  C1B 
CONECT      N C    3FE    C4C  C1C 
CONECT      N D    3FE    C4D  C1D 
CONECT      C1A    3 N A  C2A  CHA 
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      C4D    3 N D  CHA  C3D 
CONECT      C1B    3 N B  C2B  CHB 
CONECT      CHB    3 C1B  C4A  HHB 
CONECT      C4A    3 N A  CHB  C3A 
CONECT      C1C    3 N C  C2C  CHC 
CONECT      CHC    3 C1C  C4B  HHC 
CONECT      C4B    3 N B  CHC  C3B 
CONECT      C1D    3 N D  C2D  CHD 
CONECT      CHD    3 C1D  C4C  HHD 
CONECT      C4C    3 N C  CHD  C3C 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      C3A    3 C4A  C2A  CMA 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    2 CGA  H1A 
CONECT      O2A    1 CGA 
CONECT      C2B    4 C1B  C3B  CLB  CMB 
CONECT      CLB    4 C2B 1HLB 2HLB 3HLB 
CONECT      CMB    4 C2B  CNB 1HMB 2HMB 
CONECT      CNB    4 CMB 1HNB 2HNB 3HNB 
CONECT      C3B    3 C4B  C2B  OAB 
CONECT      OAB    1 C3B 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      C3C    3 C4C  C2C  CAC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      C3D    3 C4D  C2D  CAD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  H2D 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HHC    1 CHC 
CONECT     1HLB    1 CLB 
CONECT     2HLB    1 CLB 
CONECT     3HLB    1 CLB 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     1HNB    1 CNB 
CONECT     2HNB    1 CNB 
CONECT     3HNB    1 CNB 
CONECT      HHB    1 CHB 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H1A    1 O1A 
CONECT      HHA    1 CHA 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HHD    1 CHD 
END
HET    FMI             80
HETNAM     FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER
FORMUL      FMI    C34 H36 N4 O5 FE1

RESIDUE   FMM     66
CONECT      C1     4 S2  1H1  2H1  3H1  
CONECT      S2     4 C1   O3   O4   C5  
CONECT      O3     1 S2  
CONECT      O4     1 S2  
CONECT      C5     4 S2   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     4 N7   C9  1H8  2H8  
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  C40  C15 
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  C39  N22 
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 1H28 2H28 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN7    1 N7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H40    1 C40 
CONECT      H22    1 N22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H35    1 C35 
CONECT      H38    1 C38 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
END
HET    FMM             66
HETNAM     FMM N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-
HETNAM   2 FMM (METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-
HETNAM   3 FMM QUINAZOLINAMINE
FORMUL      FMM    C29 H26 N4 O4 CL1 F1 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  1HM7 2HM7 3HM7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1HM7    1 C7M 
CONECT     2HM7    1 C7M 
CONECT     3HM7    1 C7M 
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    FMN             52
HETSYN     FMN RIBOFLAVIN MONOPHOSPHATE
HETNAM     FMN FLAVIN MONONUCLEOTIDE
FORMUL      FMN    C17 H21 N4 O9 P1

RESIDUE   FMP     37
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C4   N8  
CONECT      N8     2 C9   N7  
CONECT      N7     3 N8   C5   HN7 
CONECT      C6     3 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
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     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    FMP             37
HETNAM     FMP FORMYCIN-5'-MONOPHOSPHATE
FORMUL      FMP    C10 H14 N5 O7 P1

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 S    F1   F2   F3  
CONECT      F1     1 C   
CONECT      F2     1 C   
CONECT      F3     1 C   
CONECT      S      4 C    N    O1   O2  
CONECT      N      3 S   1HN  2HN  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    FMS             10
HETNAM     FMS TRIFLUOROMETHANE SULFONAMIDE
FORMUL      FMS    C1 H2 N1 O2 F3 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     38
CONECT      N1     3 C2   C6   C1* 
CONECT      N3     3 C2   C4   H3  
CONECT      O2     1 C2  
CONECT      C5     4 C4   C5M  C6   F   
CONECT      C2     3 N1   N3   O2  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     4 N1   C5  1H6C 2H6C 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O3P    2 P    H3P 
CONECT      F      1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H2*    1 C2* 
CONECT      HA     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      HB     1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H3P    1 O3P 
END
HET    FMU             38
HETNAM     FMU 5-FLUORO-5-METHYLURIDINE-5'-MONOPHOSPHATE
FORMUL      FMU    C10 H15 N2 O9 F1 P1

RESIDUE   FMX     46
CONECT      O6     1 C6  
CONECT      C6     3 O6   N2   C5  
CONECT      N2     3 C6   N1   C3  
CONECT      N1     3 N2   C21 1HN1 
CONECT      C21    3 N1   C22  C26 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C21  C25 1H26 
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  1H7  2H7  3H7  
CONECT      C8     3 C5   C9   C13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12  O14 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C8   C12 1H13 
CONECT      O14    2 C11  C15 
CONECT      C15    3 O14  C16  C20 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C15  C19 1H20 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H10    1 C10 
CONECT     1H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1HN1    1 N1  
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
END
HET    FMX             46
HETSYN     FMX 5-METHYL-5-(4-PHENOXYPHENYL)-3-(PHENYLAMINO)-2,4-
HETSYN   2 FMX OXAZOLIDINEDIONE
HETNAM     FMX FAMOXADONE
FORMUL      FMX    C22 H18 N2 O4

RESIDUE   FNE      9
CONECT     NI      2FE    S4  
CONECT     FE      5NI    S4   C1   C3   C2  
CONECT      C1     2FE    O1  
CONECT      C2     2FE    O2  
CONECT      C3     2FE    O3  
CONECT      O1     1 C1  
CONECT      O2     1 C2  
CONECT      O3     1 C3  
CONECT      S4     2NI   FE   
END
HET    FNE              9
HETNAM     FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,
HETNAM   2 FNE S)NICKEL(II)](FE-NI)
FORMUL      FNE    C3 O3 FE1 NI1 S1

RESIDUE   FNG     40
CONECT      C1     4 O1   C2   O5  1H1  
CONECT      O1     2 C1   C7  
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2  1HO2 
CONECT      C3     4 C2   O3   C4  1H3  
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3   O4   C5  1H4  
CONECT      O4     2 C4  1HO4 
CONECT      C5     4 C4   O5   C6  1H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6  1HO6 
CONECT      C7     3 O1   C12  C8  
CONECT      C12    3 C7   C11 1H12 
CONECT      C11    3 C12  C10  N16 
CONECT      C10    3 C11  C9  1H10 
CONECT      C9     3 C10  C8   C13 
CONECT      C8     3 C7   C9  1H8  
CONECT      N16    3 C11  O17  O18 
CONECT      O17    1 N16 
CONECT      O18    1 N16 
CONECT      C13    3 C9   N15  O14 
CONECT      N15    3 C13 1H15 2H15 
CONECT      O14    1 C13 
CONECT     1HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     1HO4    1 O4  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HO6    1 O6  
CONECT     1HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     1H1     1 C1  
CONECT     1H8     1 C8  
CONECT     1H12    1 C12 
CONECT     1H10    1 C10 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
END
HET    FNG             40
HETNAM     FNG 5-AMINOCARBONYL-3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSE
FORMUL      FNG    C13 H16 N2 O9

RESIDUE   FNH    109
CONECT      C1     3 C3   O2   N10 
CONECT      O2     1 C1  
CONECT      C3     4 C1   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C25 1H9  2H9  
CONECT      N10    3 C1   C11  H10 
CONECT      C11    4 N10  C18  C12  H11 
CONECT      C12    4 C11  C17  C13  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C17    4 C12  C16 1H17 2H17 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C18    3 C11  O19  N20 
CONECT      O19    1 C18 
CONECT      N20    3 C18  C21  H20 
CONECT      C21    4 N20  C29  C22  H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  C28  C24 
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  N31  O30 
CONECT      O30    1 C29 
CONECT      N31    3 C29  C32  H31 
CONECT      C32    4 N31  C33  C37  H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      O36    1 C37 
CONECT      C37    3 C32  O36  C43 
CONECT      O38    1 C43 
CONECT      N39    3 C43  C40  H39 
CONECT      C40    4 N39  C41 1H40 2H40 
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  C52  C46  H45 
CONECT      C46    3 C45  C51  C47 
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     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H32    1 C32 
CONECT      H31    1 N31 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H10    1 N10 
CONECT      H11    1 C11 
CONECT      H20    1 N20 
CONECT      H12    1 C12 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H24    1 C24 
CONECT      H39    1 N39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H44    1 N44 
CONECT      H45    1 C45 
xxCONECT      H54    1 O54 
CONECT      H51    1 C51 
CONECT      H50    1 C50 
CONECT      H49    1 C49 
CONECT      H48    1 C48 
CONECT      H47    1 C47 
END
HET    FNH            109
HETNAM     FNH (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,
HETNAM   2 FNH 7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]
HETNAM   3 FNH CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)
HETNAM   4 FNH ACETIC ACID
FORMUL      FNH    C41 H55 N5 O8

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 
xxCONECT      HO2    1 OP2 
xxCONECT      HO3    1 OP3 
xxCONECT      HO5    1 OP5 
xxCONECT      HO6    1 OP6 
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      HC9    1 C9  
CONECT      H11    1 C11 
END
HET    FNP             34
HETNAM     FNP {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-
HETNAM   2 FNP DIFLUORO-METHYL}-PHOSPHONIC ACID
FORMUL      FNP    C12 H10 O6 F4 P2

RESIDUE   FNR     54
CONECT      C9A    3 C5A  N10  C9  
CONECT      N10    3 C9A  C1* C10A 
CONECT     C10A    3 N10  C4A  N1  
CONECT      N1     3C10A  C2   HN1 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   C4A  O4  
CONECT      O4     1 C4  
CONECT      C4A    3C10A  C4   N5  
CONECT      N5     3 C4A  C5A  H5  
CONECT      C5A    3 C9A  N5   C6  
CONECT      C6     3 C5A  C7   H7  
CONECT      C7     3 C6   C8   C7M 
CONECT      C7M    4 C7  3H7M 2H7M 1H7M 
CONECT      C8     3 C7   C9   C8M 
CONECT      C8M    4 C8  3H8M 2H8M 1H8M 
CONECT      C9     3 C9A  C8   H9  
CONECT      C1*    4 N10  C2* 2H1* 1H1* 
CONECT      C2*    4 C1*  C3*  O2*  H6  
CONECT      O2*    2 C2*  H2* 
CONECT      C3*    4 C2*  C4*  O3*  H4  
CONECT      O3*    2 C3*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H2  
CONECT      O4*    2 C4*  H4* 
CONECT      C5*    4 C4*  O5* 2H5* 1H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O2P  O3P  O1P 
CONECT      O1P    2 P    H1  
CONECT      O2P    1 P   
CONECT      O3P    2 P    H3P 
CONECT      H4*    1 O4* 
CONECT      H2     1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H1     1 O1P 
CONECT      H4     1 C3* 
CONECT      H3*    1 O3* 
CONECT      H6     1 C2* 
xxCONECT      H3P    1 O3P 
CONECT      HN1    1 N1  
CONECT      H2*    1 O2* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT      H5     1 N5  
CONECT      H9     1 C9  
CONECT      H7     1 C6  
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     3H7M    1 C7M 
CONECT     1H8M    1 C8M 
CONECT     2H8M    1 C8M 
CONECT     3H8M    1 C8M 
CONECT      H3     1 N3  
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-
HETNAM   2 FNR BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-
HETNAM   3 FNR 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  C5A  S   
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  1HM7 2HM7 3HM7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HM8 2HM8 3HM8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1HM7    1 C7M 
CONECT     2HM7    1 C7M 
CONECT     3HM7    1 C7M 
CONECT     1HM8    1 C8M 
CONECT     2HM8    1 C8M 
CONECT     3HM8    1 C8M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    FNS             56
HETNAM     FNS N-SULFO-FLAVIN MONONUCLEOTIDE
FORMUL      FNS    C17 H21 N4 O12 P1 S1

RESIDUE   FNZ     39
CONECT      C1     4 C2   C10  N2   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4  1H3C 2H3C 
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     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      HA     1 O2  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
END
HET    FNZ             39
HETNAM     FNZ 4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-
HETNAM   2 FNZ TRIAZOL-1-YL)PROPYL]BENZONITRILE
FORMUL      FNZ    C18 H15 N4 O1 F1

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  
xxCONECT      HO7    1 O7  
END
HET    FOA             12
HETNAM     FOA 2-FUROIC ACID
FORMUL      FOA    C5 H4 O3

RESIDUE   FOC     25
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT     1H1     1 C1  
CONECT     2H1     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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    FOC             25
HETNAM     FOC FUCITOL
FORMUL      FOC    C6 H14 O5

RESIDUE   FOE     40
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   C1  
CONECT      C1     4 SG   C2  1H1  2H1  
CONECT      C2     3 C1   O3   N4  
CONECT      O3     1 C2  
CONECT      N4     3 C2   C6   C10 
CONECT      C5     4 C6  1H5  2H5  3H5  
CONECT      C6     4 N4   C5   C7   H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
xxCONECT      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 N2 O3 F1 S1

RESIDUE   FOG     30
CONECT      C      4 CA1  O   1H   2H   
CONECT      O      2 C    HO  
CONECT      CA1    3 C    CM   HA1 
CONECT      CM     3 CA1  CH   HM  
CONECT      CH     3 CM   OH   CA  
CONECT      OH     1 CH  
CONECT      CA     4 CH   CB   N    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
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     1H      1 C   
CONECT     2H      1 C   
CONECT      HO     1 O   
CONECT      HA1    1 CA1 
CONECT      HM     1 CM  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    FOG             30
HETNAM     FOG PHENYLALANINOYL-[1-HYDROXY]-2-PROPYLENE
FORMUL      FOG    C12 H15 N1 O2

RESIDUE   FOH     42
CONECT      C1     4 C2   H11  H21  H31 
CONECT      C2     3 C1   C3   C4  
CONECT      C3     4 C2   H13  H23  H33 
CONECT      C4     3 C2   C5   H4  
CONECT      C5     4 C4   C6   H15  H25 
CONECT      C6     4 C5   C7   H16  H26 
CONECT      C7     3 C6   C8   C9  
CONECT      C8     4 C7   H18  H28  H38 
CONECT      C9     3 C7   C10  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  C13  C14 
CONECT      C13    4 C12 3H13 2H13 1H13 
CONECT      C14    3 C12  C15  H14 
CONECT      C15    4 C14  O1  1H15 2H15 
CONECT      O1     2 C15  HO1 
CONECT      HO1    1 O1  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT     3H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      H18    1 C8  
CONECT      H28    1 C8  
CONECT      H38    1 C8  
CONECT      H16    1 C6  
CONECT      H26    1 C6  
CONECT      H15    1 C5  
CONECT      H25    1 C5  
CONECT      H4     1 C4  
CONECT      H11    1 C1  
CONECT      H21    1 C1  
CONECT      H31    1 C1  
CONECT      H13    1 C3  
CONECT      H23    1 C3  
CONECT      H33    1 C3  
END
HET    FOH             42
HETNAM     FOH FARNESOL
FORMUL      FOH    C15 H26 O1

RESIDUE   FOK     63
CONECT      C1     4 C2   C10  O2   H1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C18  C19 
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7   O3   H6  
CONECT      O3     2 C6   HO3 
CONECT      C7     4 C6   C8   O4   H7  
CONECT      O4     2 C7   C21 
CONECT      C8     4 C7   C9   C17  O1  
CONECT      O1     2 C8   C13 
CONECT      C9     4 C8   C10  C11  O6  
CONECT      O6     2 C9   HO6 
CONECT      C10    4 C1   C5   C9   C20 
CONECT      C11    3 C9   C12  O7  
CONECT      O7     1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 O1   C12  C14  C16 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14 1H15 2H15 
CONECT      C16    4 C13 1H16 2H16 3H16 
CONECT      C17    4 C8  1H17 2H17 3H17 
CONECT      C18    4 C4  1H18 2H18 3H18 
CONECT      C19    4 C4  1H19 2H19 3H19 
CONECT      C20    4 C10 1H20 2H20 3H20 
CONECT      C21    3 O4   C22  O5  
CONECT      O5     1 C21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      H1     1 C1  
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO3    1 O3  
CONECT      H7     1 C7  
CONECT      HO6    1 O6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    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  1HN2 2HN2 
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 1H9  2H9  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      HN1    1 N1  
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
END
HET    FOL             51
HETNAM     FOL FOLIC ACID
FORMUL      FOL    C19 H19 N7 O6

RESIDUE   FOM     21
CONECT      O2     2 HO2  N1  
CONECT      N1     3 O2   C1   C2  
CONECT      C1     3 N1   H1   O1  
CONECT      O1     1 C1  
CONECT      C2     4 N1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   PA1 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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  1HN2 2HN2 
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  1H6  
CONECT      C7     4 C6   N8   H7  2HC7 
CONECT      N8     3 C7   C8A  HN8 
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   N10 1H9  2H9  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
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     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
CONECT     HCP1    1 CP1 
CONECT     1H6     1 C6  
CONECT     2HC7    1 C7  
CONECT      HN8    1 N8  
END
HET    FON             57
HETSYN     FON 5-FORMYL-5,6,7,8-TETRAHYDROFOLATE
HETNAM     FON FOLINIC ACID
FORMUL      FON    C20 H23 N7 O7

RESIDUE   FOP     15
CONECT      N4     4 H41  H42  H43  C5  
CONECT      C5     4 N4   H51  H52  C6  
CONECT      C6     4 C5   H6   C7   O7  
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   FOR      3
CONECT      C      2 O    H   
CONECT      O      1 C   
CONECT      H      1 C   
END
HET    FOR              3
HETNAM     FOR FORMYL GROUP
FORMUL      FOR    C1 H1 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   1H   2H   
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   1HM  2HM  
CONECT      P      4 CM   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    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  
xxCONECT     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-
HETNAM   2 FOT CARBOXYLIC ACID
FORMUL      FOT    C5 H3 N2 O4 F1

RESIDUE   FOU     15
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1   H1   N1   C4  
CONECT      N1     3 C1   HN1  C2  
CONECT      C2     3 N1   O2   N2  
CONECT      O2     1 C2  
CONECT      N2     3 C2   HN2  C3  
CONECT      C3     3 N2   O3   C4  
CONECT      O3     1 C3  
CONECT      C4     4 C1   C3   H4   F1  
CONECT      F1     1 C4  
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H4     1 C4  
END
HET    FOU             15
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 H5 N2 O3 F1

RESIDUE   FOX     42
CONECT      O1P    1 P   
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C6*  C3*  H4* 
CONECT      C6*    4 C4*  C1* 1H6* 2H6* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1H2  2H2  
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   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H9     1 N9  
CONECT      H3     1 N3  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H7     1 N7  
CONECT      H8     1 C8  
END
HET    FOX             42
HETNAM     FOX ((1R,2S,4R)-4-{[2-AMINO-5-(FORMYLAMINO)-6-OXO-3,6-
HETNAM   2 FOX DIHYDROPYRIMIDIN-4-YL]AMINO}-2-HYDROXYCYCLOPENTYL)
HETNAM   3 FOX METHYL 5'-PHOSPHATE
FORMUL      FOX    C11 H18 N5 O7 P1

RESIDUE   FPA     25
CONECT      C1     4 F1   F2   C2   H1  
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      C2     3 C1   N1   O1  
CONECT      O1     1 C2  
CONECT      N1     3 C2   C3   HN1 
CONECT      C3     4 N1   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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      H1     1 C1  
CONECT      HN1    1 N1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
END
HET    FPA             25
HETNAM     FPA 1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE
FORMUL      FPA    C10 H11 N1 O1 F2

RESIDUE   FPB     54
CONECT      O16    1 C12 
CONECT      C12    3 O16  C11  N13 
CONECT      C11    4 C12 1H11 2H11  C10 
CONECT      C10    4 C11  H10  N18  C9  
CONECT      N18    3 C10 1H18 2H18 
CONECT      C9     4 C10 1H9C 2H9C  C3  
CONECT      C3     3 C9   C5   C2  
CONECT      C5     3 C3   F8   C7  
CONECT      F8     1 C5  
CONECT      C7     3 C5   H7   C6  
CONECT      C6     3 C7   H6   C4  
CONECT      C4     3 C6   H4   C2  
CONECT      C2     3 C3   C4   H2  
CONECT      N13    3 C12  C14  C19 
CONECT      C14    4 N13  H14  C21  C15 
CONECT      C21    4 C14 1H21 2H21  C20 
CONECT      C20    4 C21 1H20 2H20  C19 
CONECT      C19    4 N13  C20 1H19 2H19 
CONECT      C15    4 C14 1H15 2H15  N17 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H14    1 C14 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H17    1 N17 
CONECT      H27    1 C27 
CONECT      H23    1 C23 
CONECT      H28    1 C28 
CONECT      H26    1 C26 
CONECT      H24    1 C24 
END
HET    FPB             54
HETNAM     FPB N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]
HETNAM   2 FPB PYRROLIDIN-2-YL}METHYL)BENZAMIDE
FORMUL      FPB    C22 H26 N3 O2 F1

RESIDUE   FPC     29
CONECT      O6     2 C6   P   
CONECT      C6     4 O6   C5  1H6  2H6  
CONECT      C5     4 C6   O5   C4   H5  
CONECT      O5     2 C5   HO5 
CONECT      C2     3 C1   O2   C3  
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C2  
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   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H1     1 C1  
CONECT     2H1     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     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    FPC             29
HETNAM     FPC D-FRUCTOSE-6-PHOSPHATE (OPEN FORM)
FORMUL      FPC    C6 H13 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  1H3  2H3  3H3  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   O1  1H2  2H2  
CONECT      O1     2 C2   HO1 
CONECT      O5     2 C5   C7  
CONECT      C7     4 O5   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C10  C8   C12  H9  
CONECT      C12    4 C9   S1  1H12 2H12 
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      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO7    1 O7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H4     1 C4  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H50    1 C50 
CONECT      H51    1 C51 
CONECT      H52    1 C52 
CONECT      H54    1 C54 
CONECT      H13    1 C13 
END
HET    FPD             54
HETNAM     FPD 5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN
FORMUL      FPD    C19 H24 N2 O8 S1

RESIDUE   FPE     17
CONECT      O1     2 HO1  C1  
CONECT      C1     3 O1   O2'  C2  
CONECT      O2'    1 C1  
CONECT      C2     4 C1   H2   O5   C3  
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  1H3  2H3   F1  
CONECT      F1     1 C3  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    FPE             17
HETNAM     FPE 3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC ACID
FORMUL      FPE    C3 H6 O6 F1 P1

RESIDUE   FPG     43
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C7     4 C9   C8   C6   H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C2     4 F    C3   C1   H2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C10    4 C3  1H10 2H10 3H10 
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      F      1 C2  
CONECT      C3     4 C2   C10  C4   O1  
CONECT      O1     2 C3   PA  
CONECT      PA     4 O1   O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  HO2A 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O3B  O1B  O2B 
CONECT      O2B    2 PB  HO2B 
CONECT      O3B    1 PB  
CONECT      O1B    2 PB  HO1B 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     HO2A    1 O2A 
CONECT     HO2B    1 O2B 
CONECT     HO1B    1 O1B 
END
HET    FPG             43
HETNAM     FPG (1S)-1-[(1R)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL
HETNAM   2 FPG TRIHYDROGEN DIPHOSPHATE
FORMUL      FPG    C10 H23 O7 F1 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-
HETSYN   2 FPH PYRROLO[3,2-B]PYRIDINE
HETNAM     FPH 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]
HETNAM   2 FPH PYRIDIN-1-OL
FORMUL      FPH    C18 H12 N3 O1 F1

RESIDUE   FPI     19
CONECT      N      3 C2   C6   C7  
CONECT      C2     4 N    C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N    C5  1H6  2H6  
CONECT      C7     3 N    O    H7  
CONECT      O      1 C7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
END
HET    FPI             19
HETNAM     FPI N-FORMYLPIPERIDINE
FORMUL      FPI    C6 H11 N1 O1

RESIDUE   FPN     13
CONECT      C1     3 O1   C6   C2  
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      HO1    1 O1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    FPN             13
HETNAM     FPN 4-FLUOROPHENOL
FORMUL      FPN    C6 H5 O1 F1

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    O3 F1 P1 2-

RESIDUE   FPP     52
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   PA  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   C10 
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      PA     4 O1   O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
END
HET    FPP             52
HETNAM     FPP FARNESYL DIPHOSPHATE
FORMUL      FPP    C15 H28 O7 P2

RESIDUE   FPR     21
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C9   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C4   C8   H9  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    FPR             21
HETNAM     FPR PROPYLBENZENE
FORMUL      FPR    C9 H12

RESIDUE   FPS     52
CONECT      C1     4 S1  1H1  2H1   C2  
CONECT      S1     2 C1   PA  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C10 
CONECT      C10    4 C8  1H10 2H10  C11 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      PA     4 S1   O3A  O1A  O2A 
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 
xxCONECT      H1B    1 O1B 
xxCONECT      H3B    1 O3B 
xxCONECT      H2A    1 O2A 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    FPS             52
HETSYN     FPS FARNESYL THIOPYROPHOSPHATE
HETNAM     FPS S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL]
HETNAM   2 FPS TRIHYDROGEN 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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
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  1HA  2HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
END
HET    FPT             40
HETNAM     FPT N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-
HETNAM   2 FPT NITRILOMETHYL-PYRIDYL]-THIOUREA
FORMUL      FPT    C16 H16 N5 O1 F1 S1

RESIDUE   FPY     14
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   N3   O2  
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   F5  
CONECT      F5     1 C5  
CONECT      C6     3 N1   C5   H6  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      HN3    1 N3  
CONECT      HN1    1 N1  
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 N2 O2 F1

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 1H4A 2H4A 
CONECT      C5A    3 C4A  C6A  C7A 
CONECT      C6A    3 N1A  C5A 1H6A 
CONECT      C7A    4 C5A  O1  1H7A 2H7A 
CONECT      O2     2 P1  1HO2 
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  1HO5 
CONECT      O6     2 P2  1HO6 
CONECT      F1     1 CM2 
CONECT      F2     1 CM2 
CONECT      F3     1 CM2 
CONECT     1H4A    1 N4A 
CONECT     2H4A    1 N4A 
CONECT     1H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
xxCONECT     1HO2    1 O2  
xxCONECT     1HO5    1 O5  
xxCONECT     1HO6    1 O6  
END
HET    FQP             29
HETNAM     FQP 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE
HETNAM   2 FQP PYROPHOSPHATE
FORMUL      FQP    C6 H8 N3 O7 F3 P2

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 1H11 2H11 
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 1H28 2H28 
CONECT      N29    3 C27 1H29 2H29 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HN4    1 N4  
CONECT      H10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H23    1 C23 
CONECT     1H28    1 N28 
CONECT     2H28    1 N28 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
END
HET    FR0             40
HETSYN     FR0 FR117016
HETNAM     FR0 N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-
HETNAM   2 FR0 THIENYL)-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 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
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 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 N19  C22 1H23 2H23 
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 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30 3H30 
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 1H37 2H37 
CONECT      C38    3 C37  O39  O40 
CONECT      O39    1 C38 
CONECT      O40    2 C38  H40 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      HN5    1 N5  
CONECT      H12    1 N12 
CONECT      H26    1 N26 
xxCONECT      H40    1 O40 
END
HET    FR1             73
HETNAM     FR1 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-
HETNAM   2 FR1 ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]
HETNAM   3 FR1 CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]
HETNAM   4 FR1 ACETIC ACID
FORMUL      FR1    C26 H33 N4 O7 F3

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  1H10 2H10 
CONECT      C13    4 N2   C14  C18  H13 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14  HO  
CONECT      C18    4 C13  C19 1H18 2H18 
CONECT      C19    4 C18  C22 1H19 2H19 
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      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HO     1 O15 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
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  1H10 2H10 
CONECT      C13    4 N2   C14  C18  H13 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14  H15 
CONECT      C18    4 C13  C19 1H18 2H18 
CONECT      C19    4 C18  C22 1H19 2H19 
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     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 O15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    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-
HETNAM   2 FR3 IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR3    C18 H19 N3 O2

RESIDUE   FR4     60
CONECT      C1     3 C5   N2   H1  
CONECT      N2     3 C1   C13  C3  
CONECT      C3     3 N2   H3   N4  
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  1H10 2H10 
CONECT      C13    4 N2   C14  H13  C18 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14  H15 
CONECT      C18    4 C13 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  N22 
CONECT      N22    3 C19  C27  C30 
CONECT      C27    3 N22  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  C31  C30 
CONECT      C30    3 N22  C29  C34 
CONECT      C31    3 C29  H31  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    3 C32  N1   C34 
CONECT      C34    3 C30  C33  H34 
CONECT      N1     3 C33  HN1  C2  
CONECT      C2     3 N1   O1   C4  
CONECT      O1     1 C2  
CONECT      C4     4 C2  1H4  2H4   C6  
CONECT      C6     4 C4  1H6  2H6   C11 
CONECT      C7     3 C15  C11  H7  
CONECT      C11    3 C6   C7   C9  
CONECT      C9     3 C11  H9   C12 
CONECT      C12    3 C9   H12  C10 
CONECT      C10    3 C12  H10  C15 
CONECT      C15    3 C7   C10  H2  
CONECT      H15    1 O15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H2     1 C15 
CONECT      H7     1 C7  
CONECT      H34    1 C34 
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)
HETNAM   2 FR4 AMINO]-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  1H10 2H10 
CONECT      C13    4 N2   C14  C18  H13 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14 OH15 
CONECT      C18    4 C13  C19 1H18 2H18 
CONECT      C19    4 C18  N22 1H19 2H19 
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  1H4  2H4  
CONECT      C6     4 C4   C12 1H6  2H6  
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 1H7  2H7  3H7  
CONECT      H11    1 C11 
CONECT      H17    1 C17 
CONECT      H9     1 C9  
CONECT      H15    1 C15 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN1    1 N1  
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H34    1 C34 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     OH15    1 O15 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H13    1 C13 
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
END
HET    FR5             66
HETSYN     FR5 FR235999
HETNAM     FR5 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-
HETNAM   2 FR5 BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)
HETNAM   3 FR5 PROPYL)-1H-IMIDAZOLE-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  1H10 2H10 
CONECT      C13    4 N2   C14  C18  H13 
CONECT      C14    4 C13  O15  C9   H14 
CONECT      O15    2 C14  HO  
CONECT      C18    4 C13  C19 1H18 2H18 
CONECT      C19    4 C18  C22 1H19 2H19 
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 1H9  2H9  3H9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      HO     1 O15 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    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    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  1H10 2H10 
CONECT      C13    4 N2   C14  C18  H13 
CONECT      C14    4 C13  O15  C9   H14 
CONECT      O15    2 C14  HO  
CONECT      C18    4 C13  C2  1H18 2H18 
CONECT      C2     4 C18  C22 1H2  2H2  
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 1H9  2H9  3H9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      HO     1 O15 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
END
HET    FR7             39
HETSYN     FR7 FR239087
HETNAM     FR7 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-
HETNAM   2 FR7 HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR7    C15 H17 N3 O2 CL2

RESIDUE   FR8     66
CONECT      C1     3 C5   N2   H1  
CONECT      N2     3 C1   C13  C3  
CONECT      C3     3 N2   H3   N4  
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  1H10 2H10 
CONECT      C13    4 N2   C14  H13  C18 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14  H15 
CONECT      C18    4 C13 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  N22 
CONECT      N22    3 C19  C27  C30 
CONECT      C27    3 N22  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  C31  C30 
CONECT      C30    3 N22  C29  C34 
CONECT      C31    3 C29  H31  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    3 C32  N1   C34 
CONECT      C34    3 C30  C33  H34 
CONECT      N1     3 C33  HN1  C2  
CONECT      C2     3 N1   O1   C4  
CONECT      O1     1 C2  
CONECT      C4     4 C2  1H4  2H4   C6  
CONECT      C6     4 C4  1H6  2H6   C16 
CONECT      C7     3 C15  C11  H7  
CONECT      C11    3 C7   C17  C9  
CONECT      C9     3 C11  H9   C12 
CONECT      C12    3 C9   H12  C10 
CONECT      C10    3 C12  H10  C15 
CONECT      C15    3 C7   C10  H2  
CONECT      C16    4 C6  1H16 2H16  C17 
CONECT      C17    4 C11  C16 1H17 2H17 
CONECT      H15    1 O15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H2     1 C15 
CONECT      H7     1 C7  
CONECT      H34    1 C34 
END
HET    FR8             66
HETSYN     FR8 FR235380
HETNAM     FR8 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)
HETNAM   2 FR8 AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR8    C27 H31 N5 O3

RESIDUE   FR9     59
CONECT      C1     3 C5   N2   H1  
CONECT      N2     3 C1   C13  C3  
CONECT      C3     3 N2   H3   N4  
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  1H10 2H10 
CONECT      C13    4 N2   C14  H13  C18 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14  H15 
CONECT      C18    4 C13 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  N22 
CONECT      N22    3 C19  C27  C30 
CONECT      C27    3 N22  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  C31  C30 
CONECT      C30    3 N22  C29  C34 
CONECT      C31    3 C29  H31  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    3 C32  N1   C34 
CONECT      C34    3 C30  C33  H34 
CONECT      N1     3 C33  HN1  C2  
CONECT      C2     3 N1   O1   N3  
CONECT      O1     1 C2  
CONECT      N3     3 C2   HN3  C6  
CONECT      C6     4 N3  1H6  2H6   C11 
CONECT      C7     3 C15  C11  H7  
CONECT      C11    3 C6   C7   C9  
CONECT      C9     3 C11  H9   C12 
CONECT      C12    3 C9   H12  C10 
CONECT      C10    3 C12  H10  C15 
CONECT      C15    3 C7   C10  H2  
CONECT      H15    1 O15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H2     1 C15 
CONECT      H7     1 C7  
CONECT      H34    1 C34 
END
HET    FR9             59
HETSYN     FR9 FR236913
HETNAM     FR9 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-
HETNAM   2 FR9 1-YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-
HETNAM   3 FR9 CARBOXAMIDE
FORMUL      FR9    C24 H26 N6 O3

RESIDUE   FRA     54
CONECT      C22    4 C1  1H22 2H22 3H22 
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 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C13    4 C12  C14 1H13 2H13 
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 1H19 2H19 
CONECT      C20    3 C19  O20  O21 
CONECT      O20    1 C20 
CONECT      O21    2 C20  HO1 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    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     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HN5    1 N15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
xxCONECT      HO1    1 O21 
END
HET    FRA             54
HETNAM     FRA [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-
HETNAM   2 FRA TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC
HETNAM   3 FRA ACID
FORMUL      FRA    C21 H23 N3 O7

RESIDUE   FRB     69
CONECT      N1     2 HN1  C2  
CONECT      C2     3 N1   N3   N4  
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      N4     3 C2   HN4  C5  
CONECT      C5     4 N4   H5   C12  C6  
CONECT      C6     4 C5   H6   C11  C7  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C6   C10 1H11 2H11 
CONECT      C12    3 C5   O13  N14 
CONECT      O13    1 C12 
CONECT      N14    3 C12  H14  C15 
CONECT      C15    4 N14 1H15 2H15  C16 
CONECT      C16    3 C15  O17  N18 
CONECT      O17    1 C16 
CONECT      N18    3 C16  C23  C19 
CONECT      C19    4 N18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C23    4 N18 1H23 2H23  C22 
CONECT      C22    4 C23 1H22 2H22  C21 
CONECT      C21    4 C20  C22  H21  C24 
CONECT      C24    3 C21  C28  N25 
CONECT      N25    3 C24  N26  H25 
CONECT      N26    2 N25  C27 
CONECT      C28    3 C24  H28  C27 
CONECT      C27    3 N26  C28  C29 
CONECT      C29    3 C27  C30  C34 
CONECT      C34    3 C29  C33 CL36 
CONECT     CL36    1 C34 
CONECT      C30    3 C29  H30  C31 
CONECT      C31    3 C30  H31  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    3 C34  C32 CL35 
CONECT     CL35    1 C33 
CONECT      HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H14    1 N14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H21    1 C21 
CONECT      H28    1 C28 
CONECT      H25    1 N25 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
END
HET    FRB             69
HETSYN     FRB SP2456
HETNAM     FRB 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-
HETNAM   2 FRB PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO
HETNAM   3 FRB -ACETAMIDE
FORMUL      FRB    C25 H33 N7 O2 CL2

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  1H10 2H10 
CONECT      C13    4 N2   C14  C18  H13 
CONECT      C14    4 C13  O15  C9   H14 
CONECT      O15    2 C14  HO  
CONECT      C18    4 C13  C2  1H18 2H18 
CONECT      C2     4 C18  O1  1H2  2H2  
CONECT      C9     4 C14 1H9  2H9  3H9  
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     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      HO     1 O15 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H10    1 C10 
CONECT      H16    1 C16 
CONECT      H7     1 C7  
CONECT      H17    1 C17 
CONECT      H11    1 C11 
CONECT      H6     1 C6  
CONECT      H15    1 C15 
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    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      4 CA  1H   2H   3H   
CONECT      CB     4 CA   CG  1HB  2HB  
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      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT     1HB     1 CB  
CONECT     2HB     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     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3   H4  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AN9  AC5  
CONECT     AC5     3AC4  AN7  AC6  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9   H3  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AO4* AC2*  H1* 
CONECT     AC2*    4AC1* AO2* AC3*  H2* 
CONECT     AO2*    2AC2*  H2  
CONECT     AC3*    4AC2* AC4* AO3*  H3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     2AP3*  HO7 
CONECT     AO8     2AP3*  HO8 
CONECT     AO9     1AP3* 
CONECT     AC4*    4AC3* AC5* AO4*  H4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* 1H5* 2H5* 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO3  AO1  AO2  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1   HO2 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO6  AO4  AO5  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2   HO5 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC13 PC14 PC12 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H1  2H1  3H1  
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  H1  
CONECT     PC9     3PC10 PN8  PO9  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   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     3PS1   C8   O10 
CONECT      O10    1 C9  
CONECT      O11    2 C2   H11 
CONECT      O12    2 C1   H12 
CONECT      O13    2 C6   C13 
CONECT      C13    4 O13 1H13 2H13 3H13 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT      HN4    1PN4  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT      HN8    1PN8  
CONECT      H10    1PC10 
CONECT      H1     1PO10 
CONECT     1H1     1PC13 
CONECT     2H1     1PC13 
CONECT     3H1     1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
xxCONECT      HO5    1AO5  
xxCONECT      HO2    1AO2  
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H2*    1AC2* 
CONECT      H2     1AO2* 
CONECT      H3*    1AC3* 
xxCONECT      HO7    1AO7  
xxCONECT      HO8    1AO8  
CONECT      H3     1AC8  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H4     1AC2  
CONECT      H6     1 C3  
CONECT      H11    1 O11 
CONECT      H12    1 O12 
END
HET    FRE            106
HETNAM     FRE FERULOYL COENZYME A
FORMUL      FRE    C31 H44 N7 O20 P3 S1

RESIDUE   FRF     44
CONECT      N      3 C1A 1HN  2HN  
CONECT      C1A    4 N    CT   CB   H1A 
CONECT      CT     4 C1A  N1  1HTC 2HTC 
CONECT      CB     4 C1A  CG  1HBC 2HBC 
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 1HB1 2HB1 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H1A    1 C1A 
CONECT     1HTC    1 CT  
CONECT     2HTC    1 CT  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      H1     1 N1  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      H2A    1 C2A 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HD3    1 CD3 
CONECT      HD4    1 CD4 
CONECT      HE3    1 CE3 
CONECT      HE4    1 CE4 
CONECT      HZ1    1 CZ1 
xxCONECT      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 1H32 2H32 
CONECT      N29    3 C31  C30  C28 
CONECT      C30    4 N29  C24 1H30 2H30 
CONECT      C28    4 N29  C27 1H28 2H28 
CONECT      C27    4 C28  C26 1H27 2H27 
CONECT      C26    4 C27  C24 1H26 2H26 
CONECT      C24    4 C30  C26  C23  H24 
CONECT      C23    4 C24  C22 1H23 2H23 
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 1H20 2H20 3H20 
CONECT      C15    4 C16  C12 1H15 2H15 
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      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT      H21    1 N21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H33    1 N33 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
END
HET    FRG             63
HETSYN     FRG (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-
HETSYN   2 FRG OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL
HETSYN   3 FRG ESTER
HETNAM     FRG 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-
HETNAM   2 FRG PHENYLETHYNYL-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 1H32 2H32 
CONECT      C36    4 C32  C38  C37  H36 
CONECT      C38    4 C36 1H38 2H38 3H38 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      N5     3 C25  C17  HN5 
CONECT      C17    3 N5   N4   N1  
CONECT      N4     3 C17 1HN4 2HN4 
CONECT      N1     2 C17  HN1 
CONECT      N2     3 C26  C28  HN2 
CONECT      C28    4 N2   C14 1H28 2H28 
CONECT      C14    3 C28  O44  N6  
CONECT      O44    1 C14 
CONECT      N6     3 C14  C29  C22 
CONECT      C22    4 N6   C15 1H22 2H22 
CONECT      C15    4 C22  C19 1H15 2H15 
CONECT      C19    4 C15  C27  C23  H19 
CONECT      C27    4 C19  C29 1H27 2H27 
CONECT      C29    4 N6   C27 1H29 2H29 
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  1H34 2H34 3H34 
CONECT      C24    3 C13  C10  C21 
CONECT      C10    3 C24  C33  H10 
CONECT      C21    3 C24  C16 CL8  
CONECT     CL8     1 C21 
CONECT      C16    3 C21  C30 CL9  
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 1H35 2H35 
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     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H25    1 C25 
CONECT      HN5    1 N5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H19    1 C19 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H11    1 C11 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H10    1 C10 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H39    1 C39 
CONECT      H12    1 C12 
xxCONECT      H40    1 O40 
END
HET    FRH             82
HETNAM     FRH 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-
HETNAM   2 FRH PENTANOYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-
HETNAM   3 FRH PYRAZOL-3-YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID
FORMUL      FRH    C30 H37 N7 O6 CL2

RESIDUE   FRI     89
CONECT      O47    1 C30 
CONECT      C30    3 O47  C29  N2  
CONECT      C29    4 C30  N3  1H29 2H29 
CONECT      N3     3 C29  C27  HN3 
CONECT      C27    3 N3   C26  O46 
CONECT      O46    1 C27 
CONECT      C26    4 C27  N7   H26  C41 
CONECT      C41    4 C26 1H41 2H41  C32 
CONECT      C32    4 C41  H32  C37  C36 
CONECT      C37    4 C32 1H37 2H37 3H37 
CONECT      C36    4 C32 1H36 2H36 3H36 
CONECT      N7     3 C26  C24  HN7 
CONECT      C24    3 N7   N5   N4  
CONECT      N5     2 C24  HN5 
CONECT      N4     3 C24 1HN4 2HN4 
CONECT      N2     3 C30  C43  C31 
CONECT      C31    4 N2   C39 1H31 2H31 
CONECT      C39    4 C31  C19 1H39 2H39 
CONECT      C19    4 C39  C21  H19  C23 
CONECT      C21    4 C19  C43 1H21 2H21 
CONECT      C43    4 N2   C21 1H43 2H43 
CONECT      C23    3 C19  C13  N8  
CONECT      N8     3 C23  N6   C38 
CONECT      C38    4 N8  1H38 2H38 3H38 
CONECT      N6     2 N8   C14 
CONECT      C13    3 C23  H13  C14 
CONECT      C14    3 N6   C13  C11 
CONECT      C11    3 C14  C15  C34 
CONECT      C15    3 C11  H15  C17 
CONECT      C17    3 C15  H17  C20 
CONECT      C20    3 C17  O45  C33 
CONECT      C33    3 C20 CL9   C34 
CONECT      C34    3 C11  C33 CL10 
CONECT     CL10    1 C34 
CONECT     CL9     1 C33 
CONECT      O45    2 C20  C40 
CONECT      C40    4 O45 1H40 2H40  C22 
CONECT      C22    3 C40  C16  C28 
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  HN1  C12 
CONECT      C12    3 N1   O44  C42 
CONECT      O44    1 C12 
CONECT      C42    4 C12 1H42 2H42 3H42 
CONECT      HN5    1 N5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN7    1 N7  
CONECT      H26    1 C26 
CONECT      HN3    1 N3  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H19    1 C19 
CONECT      H13    1 C13 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      HN1    1 N1  
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H25    1 C25 
CONECT      H28    1 C28 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H32    1 C32 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
END
HET    FRI             89
HETSYN     FRI SP4160
HETNAM     FRI 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-
HETNAM   2 FRI ACETYLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-
HETNAM   3 FRI 2H-PYRAZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE
FORMUL      FRI    C33 H42 N8 O4 CL2

RESIDUE   FRJ     60
CONECT      O36    1 S33 
CONECT      S33    4 O36  C30  O35  N34 
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  C29  C31 
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  C2   O17  O18 
CONECT      O17    1 S15 
CONECT      O18    1 S15 
CONECT      C2     3 S15  C3   C1  
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 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C10    3 C9   O12  C11 
CONECT      O12    1 C10 
CONECT      C11    3 C10  C23  C19 
CONECT      C19    3 C11  C20  H19 
CONECT      C20    3 C19  C21 BR26 
CONECT     BR26    1 C20 
CONECT      C21    3 C20  C22  O25 
CONECT      O25    2 C21  H25 
CONECT      C22    3 C21  C23 BR24 
CONECT      C23    3 C11  C22  H23 
CONECT     BR24    1 C22 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H23    1 C23 
CONECT      H25    1 O25 
CONECT      H19    1 C19 
CONECT      H16    1 N16 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H34    1 N34 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
END
HET    FRJ             60
HETNAM     FRJ 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-
HETNAM   2 FRJ 6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-
HETNAM   3 FRJ AMIDE
FORMUL      FRJ    C26 H19 N3 O7 BR2 S3

RESIDUE   FRK     49
CONECT      C1     3 N5   S2   N7  
CONECT      S2     2 C1   C3  
CONECT      C3     3 S2   C6   C4  
CONECT      C4     3 C3   N5   C21 
CONECT      N5     2 C1   C4  
CONECT      C6     3 C3   C35  C31 
CONECT      N7     3 C1   HN7  C8  
CONECT      C8     3 N7   O10  C9  
CONECT      C9     4 C8  1H9  2H9   C11 
CONECT      O10    1 C8  
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C15 
CONECT      C15    4 C12 1H15 2H15  C18 
CONECT      C18    4 C15 1H18 2H18 3H18 
CONECT      C21    3 C4   C22  C26 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  O40  C25 
CONECT      C25    3 C24  H25  C26 
CONECT      C26    3 C21  C25  H26 
CONECT      C31    3 C6   H31  C32 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  O41  C34 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C6   C34  H35 
CONECT      O40    2 C24  H40 
CONECT      O41    2 C33  H41 
CONECT      H41    1 O41 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      HN7    1 N7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H40    1 O40 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
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 C6   H1   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C8   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
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   C13  C11 
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 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20  H19  N22 
CONECT      C20    4 C19  O21  H20  C23 
CONECT      O21    2 C20  H21 
CONECT      N22    3 C19  C24  C27 
CONECT      C23    4 C20 1H23 2H23 3H23 
CONECT      C24    3 N22  H24  N25 
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 1H30 2H30 
CONECT      H21    1 O21 
CONECT      H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H19    1 C19 
CONECT      H24    1 C24 
CONECT      H27    1 C27 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
END
HET    FRL             51
HETSYN     FRL FR266364
HETNAM     FRL 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-
HETNAM   2 FRL YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FRL    C22 H21 N4 O3 CL1

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 1H17 2H17 
CONECT      C20    4 C17  C23 1H20 2H20 
CONECT      C23    4 C20  N26 1H23 2H23 
CONECT      N26    3 C23  C29  C33 
CONECT      C29    4 N26  C30 1H29 2H29 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  C32  C40 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 N26  C32 1H33 2H33 
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  1H7  2H7  3H7  
CONECT      F1     1 C44 
CONECT      H43    1 C43 
CONECT      H42    1 C42 
CONECT      H46    1 C46 
CONECT      H45    1 C45 
CONECT      H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H12    1 N12 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    FRM             52
HETNAM     FRM 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]
HETNAM   2 FRM PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE
FORMUL      FRM    C23 H24 N3 O1 F1

RESIDUE   FRN    171
CONECT      N      41HN  2HN  3HN   CA  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    N1  
CONECT      O      1 C   
CONECT      CB     4 CA   CG2  OG1  HB  
CONECT      OG1    2 CB   HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      N1     3 C    C1   HN1 
CONECT      C1     4 N1   C21  C11  H1  
CONECT      C11    3 C1   N2   O3  
CONECT      O3     1 C11 
CONECT      C21    4 C1   C31  O12  H21 
CONECT      O12    2 C21  C35 
CONECT      C31    4 C21 1H31 2H31 3H31 
CONECT      N2     3 C11  C2   HN2 
CONECT      C2     4 N2   C12  C22  H4  
CONECT      C12    3 C2   N3   O4  
CONECT      O4     1 C12 
CONECT      C22    4 C2   CG  1H22 2H22 
CONECT      CG     4 C22  CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      N3     3 C12  C3   HN3 
CONECT      C3     4 N3   C23  C13  H3  
CONECT      C13    3 C3   O5   N4  
CONECT      O5     1 C13 
CONECT      C23    4 C3   C32 1H23 2H23 
CONECT      C32    4 C23  CD  1H32 2H32 
CONECT      CD     4 C32  CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE   C20  HNZ 
CONECT      N4     3 C13  C4   HN4 
CONECT      C4     4 N4   C24  C14  H5  
CONECT      C14    3 C4   O6   N5  
CONECT      O6     1 C14 
CONECT      C24    4 C4   C33 1H24 2H24 
CONECT      C33    3 C24  C40  C38 
CONECT      C38    3 C33  CE1  H38 
CONECT      C40    3 C33  CE2  H40 
CONECT      CE1    3 C38  CZ   H11 
CONECT      CE2    3 C40  CZ   HE2 
CONECT      CZ     3 CE1  CE2  HZ  
CONECT      N5     3 C14  C42  C5  
CONECT      C5     4 N5   C25  C15  H12 
CONECT      C15    3 C5   O7   N6  
CONECT      O7     1 C15 
CONECT      C25    4 C5   C34 1H25 2H25 
CONECT      C34    4 C25  C42 1H34 2H34 
CONECT      C42    4 N5   C34 1H42 2H42 
CONECT      N6     3 C15  C6   HN6 
CONECT      C6     4 N6   C16  C26  H6  
CONECT      C16    3 C6   N7   O8  
CONECT      O8     1 C16 
CONECT      C26    4 C6   OG  1H26 2H26 
CONECT      OG     2 C26  C37 
CONECT      N7     3 C16  C7   HN7 
CONECT      C7     4 N7   C27  C17  H7  
CONECT      C17    3 C7   N8   O9  
CONECT      O9     1 C17 
CONECT      C27    4 C7   C35 1H27 2H27 
CONECT      C35    3 O12  C27  OD1 
CONECT      OD1    1 C35 
CONECT      N8     3 C17  C8   HN8 
CONECT      C8     4 N8   C18  C28  H8  
CONECT      C18    3 C8   N9   O10 
CONECT      O10    1 C18 
CONECT      C28    4 C8   C36 1H28 2H28 
CONECT      C36    3 C28  C39  C41 
CONECT      C39    3 C36  NE1  H39 
CONECT      C41    3 C36  C43  CE3 
CONECT      NE1    3 C39  C43  HE1 
CONECT      C43    3 C41  NE1  CZ2 
CONECT      CE3    3 C41  CZ3  HE3 
CONECT      CZ2    3 C43  CH2  HZ2 
CONECT      CZ3    3 CE3  CH2  HZ3 
CONECT      CH2    3 CZ2  CZ3  HH2 
CONECT      N9     3 C18  C9   HN9 
CONECT      C9     4 N9   C29  C19  H9  
CONECT      C19    3 C9   O11  N10 
CONECT      O11    1 C19 
CONECT      C29    4 C9   C37 1H29 2H29 
CONECT      C37    3 OG   C29  OD2 
CONECT      OD2    1 C37 
CONECT      N10    3 C19  C10  H10 
CONECT      C10    4 N10  C44  C30  H2  
CONECT      C20    3 NZ   C44 1OCT 
CONECT     1OCT    1 C20 
CONECT      C30    3 C10  O1   O2  
CONECT      O1     2 C30  HO1 
CONECT      O2     1 C30 
CONECT      C44    4 C10  C20 1H44 2H44 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT      HG1    1 OG1 
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT      H21    1 C21 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H7     1 C7  
CONECT      HN7    1 N7  
CONECT      H6     1 C6  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H9     1 C9  
CONECT      HN9    1 N9  
CONECT      H8     1 C8  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H39    1 C39 
CONECT      HE1    1 NE1 
CONECT      HE3    1 CE3 
CONECT      HZ3    1 CZ3 
CONECT      HH2    1 CH2 
CONECT      HZ2    1 CZ2 
CONECT      HN8    1 N8  
CONECT      H10    1 N10 
CONECT      H2     1 C10 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      HNZ    1 NZ  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H3     1 C3  
CONECT      HN3    1 N3  
CONECT      H4     1 C2  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HN2    1 N2  
CONECT      HN4    1 N4  
CONECT      H5     1 C4  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H40    1 C40 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      H11    1 CE1 
CONECT      H38    1 C38 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H12    1 C5  
CONECT      HN6    1 N6  
xxCONECT      HO1    1 O1  
END
HET    FRN            171
HETNAM     FRN 24-(2-AMINO-3-HYDROXYBUTANOYLAMINO)-32-(INDOL-2-
HETNAM   2 FRN YLMETHYL)-25-METHYL-21-(2-METHYLPROPYL)-3,8,14,17,20,
HETNAM   3 FRN 23,27,30,33,35,39, 45-DODECAOXO-15-BENZYL-4,26-DIOXA-
HETNAM   4 FRN 7,13,16,19,22,31,34,36,40,46-
HETNAM   5 FRN DECAAZATETRACYCLO[16.16.10.2<6,29>.0<9,13>]
HETNAM   6 FRN HEXATETRACONTANE-37-CARBOXYLIC ACID
FORMUL      FRN    C60 H80 N13 O18

RESIDUE   FRO     33
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   O11 1H10 2H10 
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   N3   C12 
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   C17  C15  H1  
CONECT      C15    3 N3   C1   O16 
CONECT      O16    1 C15 
CONECT      C17    4 C1   C18  O19  H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O19    2 C17  H19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H17    1 C17 
CONECT      H19    1 O19 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    FRO             33
HETSYN     FRO FAROM
HETNAM     FRO (5R,6S)-6-[(1R)-1-HYDROXYETHYL]-7-OXO-3-[(2R)-
HETNAM   2 FRO TETRAHYDROFURAN-2-YL]-4-THIA-1-AZABICYCLO[3.2.0]HEPT-
HETNAM   3 FRO 2-ENE-2-CARBOXYLATE
FORMUL      FRO    C12 H14 N1 O5 S1 1-

RESIDUE   FRP     82
CONECT      C31    3 C32  C30  H31 
CONECT      C30    3 C31  C29  H30 
CONECT      C28    3 C29  C33  H28 
CONECT      C27    3 C22  C26  H27 
CONECT      C26    3 C27  N3   C25 
CONECT      C24    3 C25  C23  H24 
CONECT      C23    3 C24  F1   C22 
CONECT      C22    3 C27  C23  H22 
CONECT      C16    4 C15  N4   C18  H16 
CONECT      C17    4 C15  C32 1H17 2H17 
CONECT      C20    3 C19  O3   N3  
CONECT      C15    4 C16  C17  N2   H15 
CONECT      C12    3 C5   O2   N2  
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C14    4 C10 1H14 2H14 3H14 
CONECT      C11    4 C13  C8  1H11 2H11 
CONECT      C10    4 C14  C9  1H10 2H10 
CONECT      C9     4 C10  N1  1H9  2H9  
CONECT      C8     4 C11  N1  1H8  2H8  
CONECT      C7     3 N1   O1   C3  
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  C18  C21  H19 
CONECT      C21    4 C19 1H21 2H21 3H21 
CONECT      C18    4 C16  C19 1H18 2H18 
CONECT      N4     3 C16 1HN4 2HN4 
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      HN2    1 N2  
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H33    1 C33 
CONECT      H16    1 C16 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      HN3    1 N3  
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H22    1 C22 
CONECT      H27    1 C27 
END
HET    FRP             82
HETNAM     FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-
HETNAM   2 FRP METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-
HETNAM   3 FRP DIPROPYLISOPHTHALAMIDE
FORMUL      FRP    C33 H41 N4 O3 F1

RESIDUE   FRQ     53
CONECT      C1     3 C2   H1   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N10  C4  
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  H12  C13 
CONECT      C13    3 C4   N12  O14 
CONECT      O14    1 C13 
CONECT      O15    1 C11 
CONECT      C16    4 N10 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C20 
CONECT      C20    4 C17 1H20 2H20  C23 
CONECT      C23    4 C20 1H23 2H23  N26 
CONECT      N26    3 C23  C33  C29 
CONECT      C29    4 N26  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  C32  C40 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    4 N26  C32 1H33 2H33 
CONECT      C40    3 C31  C46  C42 
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      H12    1 N12 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H32    1 C32 
CONECT      H46    1 C46 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
CONECT      H43    1 C43 
CONECT      H42    1 C42 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
END
HET    FRQ             53
HETNAM     FRQ 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)
HETNAM   2 FRQ BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE
FORMUL      FRQ    C23 H24 N3 O2 F1

RESIDUE   FRU     24
CONECT      C1     4 C2   O1  1H1  2H1  
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  1H6  2H6  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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
HETNAM     FRU FRUCTOSE
FORMUL      FRU    C6 H12 O6

RESIDUE   FRX     49
CONECT      O26    1 C22 
CONECT      C22    3 O26  C21  N22 
CONECT      N22    3 C22  C24 HN22 
CONECT      C24    4 N22  C25 1H24 2H24 
CONECT      C25    4 C24  O25 1H25 2H25 
CONECT      O25    2 C25 HO25 
CONECT      C21    4 C22  N17 1H21 2H21 
CONECT      N17    3 C21  C17  C19 
CONECT      C19    3 N17  C13  O19 
CONECT      O19    1 C19 
CONECT      C17    3 N17  C16  C31 
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 1H15 2H15 
CONECT      C13    4 C19  C15  N11  H13 
CONECT      N11    3 C13  C11 HN11 
CONECT      C11    3 N11  C7   O13 
CONECT      O13    1 C11 
CONECT      C7     3 C11  C6   N8  
CONECT      N8     3 C7   C3   HN8 
CONECT      C3     3 N8   C4   S2  
CONECT      C4     3 C3   C5   C6  
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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     HO25    1 O25 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT     1H15    1 C15 
CONECT     2H15    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-
HETNAM   3 FRX B]PYRROLE-5-CARBOXAMIDE
FORMUL      FRX    C20 H19 N4 O4 CL1 S1

RESIDUE   FRY     42
CONECT      C1     4CL    C5   S2   H1  
CONECT      C7     3 C6   N8   C10 
CONECT      C6     3 C7   C4   H6  
CONECT      C5     3 C1   C4   H5  
CONECT      C4     3 C6   C5   C3  
CONECT      C3     3 C4   S2   N8  
CONECT      C10    3 C7   N11  O13 
CONECT      C12    4 N11  C18  C14  H12 
CONECT      C16    3 N17  C15  C24 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    3 C16  C14  C27 
CONECT      C18    3 C12  O19  N17 
CONECT      O19    1 C18 
CONECT      C20    4 C21  N17 1H20 2H20 
CONECT      O22    1 C21 
CONECT      C21    3 C20  O22  N23 
CONECT      N23    3 C21 1H23 2H23 
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 N23 
CONECT     2H23    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-
HETNAM   2 FRY TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]
HETNAM   3 FRY PYRROLE-5-CARBOXAMIDE
FORMUL      FRY    C18 H15 N4 O3 S1 CL1

RESIDUE   FRZ     38
CONECT      C1     3 C2   H1   C6  
CONECT      C2     3 C1   N3   H2  
CONECT      N3     3 C2   N7   C4  
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   N26  C22 
CONECT      C11    3 C8   C16  C12 
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  H22  C23 
CONECT      C23    3 C22  C27  C24 
CONECT      C24    3 C23  N29  N25 
CONECT      N25    2 C24  N26 
CONECT      N26    2 C10  N25 
CONECT      C27    3 C23  N30  N28 
CONECT      N28    2 C27  N29 
CONECT      N29    3 C24  N28  H29 
CONECT      N30    3 C27 1H30 2H30 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT      H22    1 C22 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H29    1 N29 
END
HET    FRZ             38
HETSYN     FRZ FR180204
HETNAM     FRZ 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,
HETNAM   2 FRZ 4-C]PYRIDAZIN-3-AMINE
FORMUL      FRZ    C18 H13 N7

RESIDUE   FS1      2
CONECT     FE      1 S1  
CONECT      S1     1FE   
END
HET    FS1              2
HETNAM     FS1 IRON/SULFUR CLUSTER
FORMUL      FS1    FE1 S1

RESIDUE   FS2      9
CONECT     FE5     4 S6   O1  FE6   S5  
CONECT     FE6     5FE5  FE8   S5   S6   O8  
CONECT     FE7     2 O9   O1  
CONECT     FE8     5FE6   S6   O8   O9   O1  
CONECT      S5     2FE5  FE6  
CONECT      S6     3FE5  FE6  FE8  
CONECT      O8     2FE6  FE8  
CONECT      O9     2FE7  FE8  
CONECT      O1     3FE5  FE7  FE8  
END
HET    FS2              9
HETNAM     FS2 FE-S-O HYBRID CLUSTER
FORMUL      FS2    O3 FE4 S2

RESIDUE   FS3      7
CONECT     FE1     5FE3  FE2   S1   S2   S3  
CONECT     FE2     5FE1  FE3   S1   S2   S4  
CONECT     FE3     5FE1  FE2   S2   S3   S4  
CONECT      S1     2FE1  FE2  
CONECT      S2     3FE1  FE2  FE3  
CONECT      S3     2FE1  FE3  
CONECT      S4     2FE2  FE3  
END
HET    FS3              7
HETNAM     FS3 FE3-S4 CLUSTER
FORMUL      FS3    FE3 S4 1+

RESIDUE   FS4      8
CONECT     FE1     6FE2  FE3  FE4   S1   S2   S3  
CONECT     FE2     6FE1  FE3  FE4   S1   S2   S4  
CONECT     FE3     6FE1  FE2  FE4   S2   S3   S4  
CONECT     FE4     6FE1  FE2  FE3   S1   S3   S4  
CONECT      S1     3FE1  FE2  FE4  
CONECT      S2     3FE1  FE2  FE3  
CONECT      S3     3FE1  FE3  FE4  
CONECT      S4     3FE2  FE3  FE4  
END
HET    FS4              8
HETNAM     FS4 IRON/SULFUR CLUSTER
FORMUL      FS4    FE4 S4 2+

RESIDUE   FSB     34
CONECT      C01    3 C02  C06 CH01 
CONECT      C02    3 C01  C03 CH02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 CH04 
CONECT      C05    3 C04  C06 CH05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 NH09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HNP 2HNP 
CONECT      O13    1 S11 
CONECT      O14    1 S11 
CONECT      C15    3 C10  C16  C20 
CONECT      C16    3 C15  C17 CH16 
CONECT      C17    3 C16  C18 CH17 
CONECT      C18    3 C17  C19 CH18 
CONECT      C19    3 C18  C20 CH19 
CONECT      C20    3 C15  C19  F21 
CONECT      F21    1 C20 
CONECT     CH19    1 C19 
CONECT     CH18    1 C18 
CONECT     CH17    1 C17 
CONECT     CH16    1 C16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     NH09    1 N09 
CONECT     CH01    1 C01 
CONECT     CH02    1 C02 
CONECT     CH04    1 C04 
CONECT     CH05    1 C05 
CONECT     1HNP    1 NP2 
CONECT     2HNP    1 NP2 
END
HET    FSB             34
HETNAM     FSB N-(2-FLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      FSB    C14 H13 N2 O3 F1 S1

RESIDUE   FSC    106
CONECT      C1     3 C4   C2   C3  
CONECT      C4     3 C1   C11  C10 
CONECT      C11    4 C4   C18  C17  H11 
CONECT      C18    4 C11 1H18 2H18 3H18 
CONECT      C17    4 C11  O24 1H17 2H17 
CONECT      O24    3 C17  C31  H24 
CONECT      C31    3 O24  O37  C36 
CONECT      O37    1 C31 
CONECT      C36    4 C31 1H36 2H36 3H36 
CONECT      C10    4 C4   C6  1H10 2H10 
CONECT      C6     4 C10  O13  C2   H6  
CONECT      O13    2 C6   H13 
CONECT      C2     4 C1   C6   C7   C5  
CONECT      C7     4 C2  1H7C 2H7C 3H7C 
CONECT      C5     3 C2   C12  H5  
CONECT      C12    3 C5   C20  C19 
CONECT      C20    4 C12  C27  C26  H20 
CONECT      C27    4 C20  O32 1H27 2H27 
CONECT      O32    2 C27  C38 
CONECT      C38    4 O32 1H38 2H38 3H38 
CONECT      C26    4 C20  C25 1H26 2H26 
CONECT      C25    4 C26  C19 1H25 2H25 
CONECT      C19    4 C12  C25  C15  H19 
CONECT      C15    4 C19  C23  C9   H15 
CONECT      C23    4 C15 1H23 2H23 3H23 
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    3 C28  C40  H34 
CONECT      C40    3 O34  O43  C42 
CONECT      O43    1 C40 
CONECT      C42    4 C40 1H42 2H42 3H42 
CONECT      C21    4 C14  C28  O29  H21 
CONECT      O29    2 C21  H29 
CONECT      C35    4 C30  O41 1H35 2H35 
CONECT      O41    2 C35  C44 
CONECT      C44    4 O41  C47  C46  C45 
CONECT      C47    4 C44 1H47 2H47 3H47 
CONECT      C46    4 C44 1H46 2H46 3H46 
CONECT      C45    3 C44  C48  H45 
CONECT      C48    3 C45 1H48 2H48 
CONECT      H3     1 C3  
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H24    1 O24 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H6     1 C6  
CONECT      H13    1 O13 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H5     1 C5  
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H15    1 C15 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H9     1 C9  
CONECT      H16    1 O16 
CONECT      H14    1 C14 
CONECT      H21    1 C21 
CONECT      H30    1 C30 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H39    1 O39 
CONECT      H28    1 C28 
CONECT      H34    1 O34 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H29    1 O29 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT      H45    1 C45 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
END
HET    FSC            106
HETNAM     FSC FUSICOCCIN
FORMUL      FSC    C36 H58 O12

RESIDUE   FSE     31
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   C10  H5  
CONECT      C10    3 C5   C4   C9  
CONECT      C9     3 C10  O1   C8  
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C6   C8   O7  
CONECT      C4     3 C10  O4   C3  
CONECT      C3     3 C4   O3   C2  
CONECT      C2     3 C3   O1   C1' 
CONECT      C1'    3 C2   C6'  C2' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C5'    3 C6'  C4'  H5' 
CONECT      C4'    3 C5'  O4'  C3' 
CONECT      C3'    3 C4'  O3'  C2' 
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      HO7    1 O7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO3    1 O3  
CONECT      H8     1 C8  
CONECT      H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT      H4'    1 O4' 
CONECT      H3'    1 O3' 
CONECT      H2'    1 C2' 
END
HET    FSE             31
HETSYN     FSE 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE
HETNAM     FSE 3,7,3',4'-TETRAHYDROXYFLAVONE
FORMUL      FSE    C15 H10 O6

RESIDUE   FSI     39
CONECT      O1B    2 H1B  C1  
CONECT      C1     3 O1B  O1A  C2  
CONECT      O1A    1 C1  
CONECT      C2     4 C1   H2   O6   C3  
CONECT      C3     4 C2   C4   H3   F1  
CONECT      F1     1 C3  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      O6     2 C2   C6  
CONECT      C6     4 O6   H6   C7   C5  
CONECT      C5     4 C4   C6   H5   N5  
CONECT      N5     3 C5   HN5  C10 
CONECT      C10    3 N5   O10  C11 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      O10    1 C10 
CONECT      C7     4 C6   H7   O7   C8  
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7   H8   O8   C9  
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8  1H9  2H9   O9  
CONECT      O9     2 C9   HO9 
CONECT      H1B    1 O1B 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
END
HET    FSI             39
HETSYN     FSI 3-FLUOROSIALIC ACID
HETNAM     FSI 5-(ACETYLAMINO)-2,6-ANHYDRO-3,5-DIDEOXY-3-
HETNAM   2 FSI FLUORONONONIC ACID
FORMUL      FSI    C11 H18 N1 O8 F1

RESIDUE   FSN     54
CONECT      O21    1 C20 
CONECT      C20    3 O21  N19  C22 
CONECT      N19    3 C20  C23  C17 
CONECT      C23    4 N19  C24 1H23 2H23 
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 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C15  C13 1H14 2H14 
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  1HN1 2HN1 
CONECT      N2     3 C3  1HN2 2HN2 
CONECT      C22    4 C20  C16  C10  H22 
CONECT     1H23    1 C23 
CONECT     2H23    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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H10    1 C10 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H22    1 C22 
END
HET    FSN             54
HETNAM     FSN (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-
HETNAM   2 FSN DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)
HETNAM   3 FSN BENZAMIDINE
FORMUL      FSN    C23 H24 N4 O2 F1 1+

RESIDUE   FSO     10
CONECT     FE5     4 O10 FE8   S5   S6  
CONECT     FE6     4 S5   S6   O8  FE8  
CONECT     FE7     2 O9   O10 
CONECT     FE8     6FE5  FE6   S6   S7   O8   O9  
CONECT      S5     2FE5  FE6  
CONECT      S6     3FE5  FE6  FE8  
CONECT      S7     1FE8  
CONECT      O8     2FE6  FE8  
CONECT      O9     2FE7  FE8  
CONECT      O10    2FE5  FE7  
END
HET    FSO             10
HETNAM     FSO IRON/SULFUR/OXYGEN HYBRID CLUSTER
FORMUL      FSO    O3 FE4 S3 2-

RESIDUE   FSP     61
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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 1H10 2H10 
CONECT      C11    4 C10  C20  C22  C12 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C19  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C18  F17 
CONECT      F17    1 C16 
CONECT      C18    3 C16  C19  H18 
CONECT      C19    3 C13  C18  H19 
CONECT      C20    4 C11  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C11  C21 1H22 2H22 
CONECT      C25    3 C23  O26  N27 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN6    1 N6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
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-
HETNAM   2 FSP PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
FORMUL      FSP    C23 H29 N4 O4 F1

RESIDUE   FSX     10
CONECT     FE1     4 S3   O12 FE3   S2  
CONECT     FE2     3 O12  O24  O1  
CONECT     FE3     5FE1  FE4   S2   S3   S4  
CONECT     FE4     4FE3   S3   S4   O24 
CONECT      O1     1FE2  
CONECT      S2     2FE1  FE3  
CONECT      S3     3FE1  FE3  FE4  
CONECT      S4     2FE3  FE4  
CONECT      O24    2FE2  FE4  
CONECT      O12    2FE1  FE2  
END
HET    FSX             10
HETSYN     FSX FE4-S3-O3 CLUSTER
HETNAM     FSX BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-
HETNAM   2 FSX TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II)
FORMUL      FSX    O3 FE4 S3

RESIDUE   FT6     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   OXT  O   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD2    3 CG   CE3  CE2 
CONECT      CD1    3 CG   NE1  HD1 
CONECT      NE1    3 CD1  CE2 HNE1 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT     HNE1    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 N2 O2 F1

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      H1     1 N1  
CONECT      H8     1 N8  
CONECT      H19    1 N19 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H17    1 C17 
END
HET    FTA             36
HETNAM     FTA 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-
HETNAM   2 FTA ACRYLONITRILE
FORMUL      FTA    C16 H13 N7

RESIDUE   FTB     60
CONECT      O33    1 C32 
CONECT      C32    3 O33  C34  N31 
CONECT      C34    4 C32 1H34 2H34 3H34 
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  1H24 2H24 
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 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
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 1H16 2H16 
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     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H31    1 N31 
CONECT      HN5    1 N5  
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H29    1 C29 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H30    1 C30 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
END
HET    FTB             60
HETSYN     FTB 1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-
HETSYN   2 FTB XANTHINE
HETNAM     FTB N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-
HETNAM   2 FTB TETRAHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE
FORMUL      FTB    C25 H26 N5 O3 F1

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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
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  1HA  2HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
END
HET    FTC             39
HETNAM     FTC N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-
HETNAM   2 FTC PYRIDYL]-THIOUREA
FORMUL      FTC    C15 H16 N4 O1 CL1 F1 S1

RESIDUE   FTH     66
CONECT      C1     4 N2  1HC1 2HC1 3HC1 
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  1HC7 2HC7 
CONECT      C8     4 C7   N9   C19  HC8 
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    4 N9   C11 1H10 2H10 
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 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  C25  C37 
CONECT      C25    3 C24  C26  C27 
CONECT      C26    4 N21  C25 1H26 2H26 
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HN9    1 N9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     HC12    1 C12 
CONECT     HC13    1 C13 
CONECT     HC17    1 C17 
CONECT     HC18    1 C18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    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-
HETNAM   2 FTH YL)-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-
HETNAM   3 FTH PYRIDINE-4-CARBONITRILE
FORMUL      FTH    C31 H28 N6 O1

RESIDUE   FTI     58
CONECT      C1     4 C2   C28 1HC1 2HC1 
CONECT      C2     4 C1   N1  1HC2 2HC2 
CONECT      N1     3 C2   C3   C12 
CONECT      C3     4 N1   C4  1HC3 2HC3 
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 1H16 2H16 
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 1H20 2H20 
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     HC17    1 C17 
CONECT     HC19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    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-
HETNAM   2 FTI NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-
HETNAM   3 FTI CARBONITRILE
FORMUL      FTI    C29 H23 N5 O1

RESIDUE   FTL     58
CONECT      C8     4 N2   C11 1HC8 2HC8 
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  1H15 2H15 3H15 
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 1H18 2H18 
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     HC10    1 C10 
CONECT     HC13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     HC16    1 C16 
CONECT     HC17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     HC43    1 C43 
CONECT     HC44    1 C44 
CONECT     HC47    1 C47 
CONECT     HC54    1 C54 
CONECT     HC55    1 C55 
CONECT     HC56    1 C56 
END
HET    FTL             58
HETNAM     FTL 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-
HETNAM   2 FTL AMINO]-2-NAPHTHALEN-1-YL-BENZONITRILE
FORMUL      FTL    C30 H23 N5

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 1H4A 2H4A 
CONECT      C5A    3 C4A  C6A  C7A 
CONECT      C6A    3 N1A  C5A 1H6A 
CONECT      C7A    4 C5A  N3  1H7A 2H7A 
CONECT      N3     3 C7A  C2   C4  
CONECT      C2     3 N3   S1  1H2  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C4   C6  
CONECT      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
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     1H4A    1 N4A 
CONECT     2H4A    1 N4A 
CONECT     1H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
END
HET    FTP             38
HETSYN     FTP TRIFLUORO-THIAMIN PHOSPHATE
HETNAM     FTP 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-
HETNAM   2 FTP METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM
FORMUL      FTP    C12 H13 N4 O4 F3 P1 S1 1-

RESIDUE   FTR     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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  HNE 
CONECT      CZ2    3 CE2  CH2  HZ2 
CONECT      CZ3    3 CE3  CH2  F   
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HE3    1 CE3 
CONECT      HD1    1 CD1 
CONECT      HNE    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HH2    1 CH2 
xxCONECT      HXT    1 OXT 
END
HET    FTR             27
HETNAM     FTR FLUOROTRYPTOPHANE
FORMUL      FTR    C11 H11 N2 O2 F1

RESIDUE   FTS     38
CONECT      C7     3 C8   H7   C6  
CONECT      C8     3 C7   C1   C9  
CONECT      C1     4 C8   N1  1H1  2H1  
CONECT      N1     3 C1   HN1  C2  
CONECT      C2     4 N1   C3   H2   C10 
CONECT      C10    4 C2  1H10 2H10  F4  
CONECT      F4     1 C10 
CONECT      C3     4 C2   C9  1H3  2H3  
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   HN2  C11 
CONECT      C11    4 N2  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12  F1   F2   F3  
CONECT      F1     1 C13 
CONECT      F2     1 C13 
CONECT      F3     1 C13 
CONECT      HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN2    1 N2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    FTS             38
HETSYN     FTS 3(R)-FLUOROMETHYL 7-TRIFLOUROPROPYLSULFONAMIDE 1,2,3,
HETSYN   2 FTS 4-TETRAHYDROISOQUINOLINE
HETNAM     FTS (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,
HETNAM   2 FTS 4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
FORMUL      FTS    C13 H16 N2 O2 F4 S1

RESIDUE   FTT     45
CONECT      C1     3 C2   O2   O1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      O2     1 C1  
CONECT      O3     2 C3   HO3 
CONECT      O1     2 C1   HO1 
xxCONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    FTT             45
HETSYN     FTT 3-HYDROXY-MYRISTIC ACID
HETNAM     FTT 3-HYDROXY-TETRADECANOIC ACID
FORMUL      FTT    C14 H28 O3

RESIDUE   FTY     31
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
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   P    F1   F2  
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      P      4 C1   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   PHO2 
CONECT      O3P    2 P   PHO3 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
xxCONECT      HXT    1 OXT 
xxCONECT     PHO2    1 O2P 
xxCONECT     PHO3    1 O3P 
END
HET    FTY             31
HETNAM     FTY DEOXY-DIFLUOROMETHELENE-PHOSPHOTYROSINE
FORMUL      FTY    C10 H12 N1 O5 F2 P1

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   FU4     22
CONECT      C1     4 C2   O5  1H1C 2H1C 
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  1H6C 2H6C 3H6C 
CONECT      O2     2 C2   HA  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   HC  
CONECT      O5     2 C1   C5  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
END
HET    FU4             22
HETNAM     FU4 2,6-ANHYDRO-1-DEOXY-D-GALACTITOL
FORMUL      FU4    C6 H12 O4

RESIDUE   FUA     85
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H12 2H12 
CONECT      C13    4 C12  C14  C17  H13 
CONECT      C14    4 C8   C13  C15  C21 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  O2   H16 
CONECT      C17    3 C13  C16  C22 
CONECT      C18    4 C4  1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C8  1H20 2H20 3H20 
CONECT      C21    4 C14 1H21 2H21 3H21 
CONECT      C22    3 C17  C23  C29 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  C28 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      C28    4 C26 1H28 2H28 3H28 
CONECT      C29    3 C22  O4   O5  
CONECT      C31    3 C32  O2   O3  
CONECT      C32    4 C31 1H32 2H32 3H32 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      HO1    1 O1  
xxCONECT      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    FUA             85
HETNAM     FUA FUSIDIC ACID
FORMUL      FUA    C31 H48 O6

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  1H6  2H6  3H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    FUC             23
HETNAM     FUC ALPHA-L-FUCOSE
FORMUL      FUC    C6 H12 O5

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  1H6C 2H6C 3H6C 
CONECT      O1     2 C1   HA  
CONECT      F2     1 C2  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   HC  
CONECT      O5     2 C1   C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HA     1 O1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HB     1 O3  
CONECT      H5     1 C5  
CONECT      HC     1 O4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
END
HET    FUF             22
HETSYN     FUF 2,6-DIDEOXY-2-FLUORO-BETA-L-LYXO-HEXOPYRANOSE
HETNAM     FUF 2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE
FORMUL      FUF    C6 H11 O4 F1

RESIDUE   FUG     69
CONECT      C5     4 C4   C6  1H5  2H5  
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  1H6  2H6  
CONECT      O11    2 C1   HOB 
CONECT      C11    4 C1  1H11 2H11 3H11 
CONECT      C21    4 C2   C22  C2A  O2A 
CONECT      C22    4 C21  C23  O2A  H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C2B  C2C 
CONECT      C2A    4 C21 1H2A 2H2A 3H2A 
CONECT      O2A    2 C21  C22 
CONECT      C2B    4 C25 1H2B 2H2B 3H2B 
CONECT      C2C    4 C25 1H2C 2H2C 3H2C 
CONECT      O31    2 C3   C31 
CONECT      C31    4 O31 1H31 2H31 3H31 
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 4HOB 
CONECT      O4C    1 C4A 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HOB    1 O11 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     3H2B    1 C2B 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     3H2C    1 C2C 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    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     4HOB    1 O4B 
END
HET    FUG             69
HETNAM     FUG FUMAGILLIN
FORMUL      FUG    C26 H36 O7

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  3H6  2H6  1H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    FUL             23
HETSYN     FUL 6-DEOXY-BETA-L-GALACTOSE
HETNAM     FUL BETA-L-FUCOSE
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  
xxCONECT      HO8    1 O8  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
END
HET    FUM             12
HETNAM     FUM FUMARIC ACID
FORMUL      FUM    C4 H4 O4

RESIDUE   FUN     32
CONECT      N1     3 S1  1HN1 2HN1 
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  1H5  2H5  
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H3     1 C3  
CONECT      HN2    1 N2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
xxCONECT      HO4    1 O4  
END
HET    FUN             32
HETNAM     FUN 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]
HETNAM   2 FUN BENZOIC ACID
FORMUL      FUN    C12 H11 N2 O5 CL1 S1

RESIDUE   FUP     37
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  F3*  H3* 
CONECT      F3*    1 C3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  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   H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    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 N2 O10 F1 P2

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 ACENAPHTHENEQUINONE
FORMUL      FUR    C8 H5 N3 O5

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  1H7  2H7  
CONECT      O8     2 C7   HO8 
CONECT      OXT    1 C1  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO8    1 O8  
END
HET    FUX             15
HETNAM     FUX 5-HYDROXYMETHYL-FURFURAL
FORMUL      FUX    C6 H6 O3

RESIDUE   FVF     76
CONECT     1C      31O    OA1 2N   
CONECT     1O      11C   
CONECT      OA1    21C   1CB  
CONECT     1CB     4 OA1 1CG  1HB1 1HB2 
CONECT     1CG     31CB  1CD1 1CD2 
CONECT     1CD1    31CG  1CE1 1HD1 
CONECT     1CD2    31CG  1CE2 1HD2 
CONECT     1CE1    31CD1 1CZ  1HE1 
CONECT     1CE2    31CD2 1CZ  1HE2 
CONECT     1CZ     31CE1 1CE2 1HZ  
CONECT     2N      31C   2CA  2HN  
CONECT     2C      32CA  2O   3N   
CONECT     2O      12C   
CONECT     2CA     42N   2C   2CB  2HA  
CONECT     2CB     42CA  2CG  2HB1 2HB2 
CONECT     2CG     32CB  2CD1 2CD2 
CONECT     2CD1    32CG  2CE1 2HD1 
CONECT     2CD2    32CG  2CE2 2HD2 
CONECT     2CE1    32CD1 2CZ  2HE1 
CONECT     2CE2    32CD2 2CZ  2HE2 
CONECT     2CZ     32CE1 2CE2 2HZ  
CONECT     3N      32C   3CA  3HN  
CONECT     3CA     43N   3CB  3P   3HA  
CONECT     3CB     43CA  3CG1 3CG2 3HB  
CONECT     3CG1    43CB  3H11 3H12 3H13 
CONECT     3CG2    43CB  3H21 3H22 3H23 
CONECT     3P      43CA  1OP3 2OP3 3OP3 
CONECT     1OP3    13P   
CONECT     2OP3    23P   2HOP 
CONECT     3OP3    23P   4CA  
CONECT     4CA     43OP3 4C   4CB  4HA  
CONECT     4C      34CA  4O   4OXT 
CONECT     4O      14C   
CONECT     4OXT    24C   4HXT 
CONECT     4CB     44CA  4CG  4HB1 4HB2 
CONECT     4CG     34CB  4CD1 4CD2 
CONECT     4CD1    34CG  4CE1 4HD1 
CONECT     4CD2    34CG  4CE2 4HD2 
CONECT     4CE1    34CD1 4CZ  4HE1 
CONECT     4CE2    34CD2 4CZ  4HE2 
CONECT     4CZ     34CE1 4CE2 4HZ  
CONECT     1HB1    11CB  
CONECT     1HB2    11CB  
CONECT     1HD1    11CD1 
CONECT     1HD2    11CD2 
CONECT     1HE1    11CE1 
CONECT     1HE2    11CE2 
CONECT     1HZ     11CZ  
CONECT     2HN     12N   
CONECT     2HA     12CA  
CONECT     2HB1    12CB  
CONECT     2HB2    12CB  
CONECT     2HD1    12CD1 
CONECT     2HD2    12CD2 
CONECT     2HE1    12CE1 
CONECT     2HE2    12CE2 
CONECT     2HZ     12CZ  
CONECT     3HN     13N   
CONECT     3HA     13CA  
CONECT     3HB     13CB  
CONECT     3H11    13CG1 
CONECT     3H12    13CG1 
CONECT     3H13    13CG1 
CONECT     3H21    13CG2 
CONECT     3H22    13CG2 
CONECT     3H23    13CG2 
xxCONECT     2HOP    12OP3 
CONECT     4HA     14CA  
CONECT     4HXT    14OXT 
CONECT     4HB1    14CB  
CONECT     4HB2    14CB  
CONECT     4HD1    14CD1 
CONECT     4HD2    14CD2 
CONECT     4HE1    14CE1 
CONECT     4HE2    14CE2 
CONECT     4HZ     14CZ  
END
HET    FVF             76
HETNAM     FVF O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL-
HETNAM   2 FVF CARBONYL)AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3-
HETNAM   3 FVF PHENYLACETIC ACID
FORMUL      FVF    C30 H35 N2 O8 P1

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  1H7  2H7  
CONECT      C8     4 C7   N8   C9   H8  
CONECT      N8     3 C8  1H8  2H8  
CONECT      C9     3 C8   O91  O92 
CONECT      O91    1 C9  
CONECT      O92    2 C9  OH92 
CONECT      H3     1 N3  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H8     1 N8  
CONECT     2H8     1 N8  
CONECT     OH92    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 N3 O4 F1

RESIDUE   FXM     67
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C30    4 C31  C27  C32  C33 
CONECT      C32    4 C30 1H32 2H32 3H32 
CONECT      C33    4 C30 1H33 2H33 3H33 
CONECT      C27    3 C30  O28  O29 
CONECT      O29    1 C27 
CONECT      O28    2 C27  C26 
CONECT      C26    4 O28  O9  1H26 2H26 
CONECT      O9     2 C26  C8  
CONECT      C8     3 O9   C2   O10 
CONECT      O10    1 C8  
CONECT      C2     3 C8   C1   N3  
CONECT      N3     3 C2   C11  C4  
CONECT      C1     3 C2   C16  C6  
CONECT      C16    4 C1   O17 1H16 2H16 
CONECT      O17    2 C16  C18 
CONECT      C18    3 O17  N19  O20 
CONECT      O20    1 C18 
CONECT      N19    3 C18 1H19 2H19 
CONECT      C6     4 C1   S5  1H6  2H6  
CONECT      S5     2 C6   C4  
CONECT      C4     4 N3   S5   C7   H4  
CONECT      C7     4 C4   C11  H7   N14 
CONECT      C11    3 N3   C7   O12 
CONECT      O12    1 C11 
CONECT      N14    3 C7   H14  C13 
CONECT      C13    3 N14  O15  C34 
CONECT      O15    1 C13 
CONECT      C34    3 C13  C35  C21 
CONECT      C35    3 C34  H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      C21    3 C34  C25  N22 
CONECT      N22    2 C21  C23 
CONECT      C25    3 C21  H25  S24 
CONECT      S24    2 C25  C23 
CONECT      C23    3 N22  S24  N38 
CONECT      N38    3 C23 1H38 2H38 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H7     1 C7  
CONECT      H14    1 N14 
CONECT      H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H25    1 C25 
CONECT     1H38    1 N38 
CONECT     2H38    1 N38 
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
END
HET    FXM             67
HETSYN     FXM FLOMOX
HETNAM     FXM 2,2-DIMETHYLPROPANOYLOXYMETHYL (6R,7R)-7-[(Z)-2-(2-
HETNAM   2 FXM AMINOTHIAZOL-4-YL)PENT-2-ENYLAMINO]-3-
HETNAM   3 FXM CARBAMOYLOXYMETHYL-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT
HETNAM   4 FXM -2-ENE-2-CARBOXYLATE
FORMUL      FXM    C23 H29 N5 O8 S2

RESIDUE   FXN     27
CONECT      F18    1 C10 
CONECT      C10    3 F18  C6   C11 
CONECT      C6     3 C10  C16  H6  
CONECT      C11    3 C10  C8   H11 
CONECT      C8     3 C11  C12  H8  
CONECT      C12    3 C8   C16  N1  
CONECT      N1     3 C12  C13  HN1 
CONECT      C16    3 C6   C12  C5  
CONECT      C5     3 C16  C13  H5  
CONECT      C13    3 N1   C5   C7  
CONECT      C7     3 C13  O17  N3  
CONECT      O17    1 C7  
CONECT      N3     3 C7   C14  HN3 
CONECT      C14    4 N3   C9  1H14 2H14 
CONECT      C9     4 C14  S19 1H9  2H9  
CONECT      S19    2 C9   H19 
CONECT      HN3    1 N3  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H19    1 S19 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H11    1 C11 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
END
HET    FXN             27
HETSYN     FXN FICA
HETNAM     FXN 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO-
HETNAM   2 FXN ETHYL)-AMIDE
FORMUL      FXN    C11 H11 N2 O1 F1 S1

RESIDUE   FXP     35
CONECT      C1A    4 C2A  O5A 1H1A 2H1A 
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  O5A 1H5A 2H5A 
CONECT      F2A    1 C2A 
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 1H5B 2H5B 
CONECT      O2B    2 C2B HO2B 
CONECT      O3B    2 C3B HO3B 
CONECT      O4B    2 C4B HO4B 
CONECT      O5B    2 C1B  C5B 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT     HO3A    1 O3A 
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
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     HO4B    1 O4B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
END
HET    FXP             35
HETNAM     FXP 1,2,-DEOXY-2-FLUORO-4-O-BETA-D-XYLOPYRANOSYL-BETA-D-
HETNAM   2 FXP XYLOPYRANOSE
FORMUL      FXP    C10 H17 O7 F1

RESIDUE   FXV     60
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   C11 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   N1   H4  
CONECT      N1     3 C4   C6   O1  
CONECT      C6     3 C1   N1   H6  
CONECT      C7     3 C8   C12  H7  
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C2   C10  C12 
CONECT      C12    3 C7   C11  H12 
CONECT      C13    3 C8   N14  O33 
CONECT      N14    3 C13  C15  H14 
CONECT      C15    4 N14  C16  C17  H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C15  C18  C20  H17 
CONECT      C18    3 C17  O19  O32 
CONECT      O19    2 C18  C34 
CONECT      C20    4 C17  C28 1H20 2H20 
CONECT      C23    3 C24  C28  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 C20  C23  C27 
CONECT      C29    3 C24  N30  N31 
CONECT      N30    3 C29 1H30 2H30 
CONECT      N31    3 C29 1H31 2H31 
CONECT      O32    1 C18 
CONECT      O33    1 C13 
CONECT      C34    4 O19 1H34 2H34 3H34 
CONECT      O1     1 N1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H12    1 C12 
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H14    1 N14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H27    1 C27 
CONECT      H23    1 C23 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT     1H31    1 N31 
CONECT     2H31    1 N31 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
END
HET    FXV             60
HETSYN     FXV FXV673
HETNAM     FXV METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-
HETNAM   2 FXV AMIDINOBENZYL)-PROPIONATE
FORMUL      FXV    C25 H27 N4 O4 1+

RESIDUE   FXY     30
CONECT      O10    1 C9  
CONECT      C9     3 O10  N8   H9  
CONECT      N8     3 C9   C1   HN8 
CONECT      C1     4 N8   C2   C25  H1  
CONECT      C25    4 C1  1H25 2H25 3H25 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      HN8    1 N8  
CONECT      H9     1 C9  
END
HET    FXY             30
HETSYN     FXY N-1-METHYLHEPTYLFORMAMIDE
HETNAM     FXY 1-METHYLHEPTYLFORMAMIDE
FORMUL      FXY    C9 H19 N1 O1

RESIDUE   FYA     58
CONECT      C      4 CA   O3P 1H   2H   
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
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 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 C    P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
END
HET    FYA             58
HETNAM     FYA ADENOSINE-5'-[PHENYLALANINOL-PHOSPHATE]
FORMUL      FYA    C19 H25 N6 O7 P1

RESIDUE   FYX     27
CONECT      CPO    3 CPR  CPP  HPO 
CONECT      CPR    3 CPO  NPS  HPR 
CONECT      NPS    2 CPR  CPT 
CONECT      CPT    3 NPS  CPQ  HPT 
CONECT      CPQ    3 CPT  CPP  HPQ 
CONECT      CPP    3 CPO  CPQ  CPM 
CONECT      CPM    3 CPP  NPN  NPJ 
CONECT      NPJ    2 CPM  CPK 
CONECT      NPN    3 CPM  NPL  HPN 
CONECT      NPL    2 NPN  CPK 
CONECT      CPK    3 NPJ  NPL  CPH 
CONECT      CPH    3 CPK  CPG  CPI 
CONECT      CPG    3 CPH  CPD  HPG 
CONECT      CPI    3 CPH  CPF  HPI 
CONECT      CPF    3 CPI  NPE  HPF 
CONECT      NPE    2 CPF  CPD 
CONECT      CPD    3 CPG  NPE  CPB 
CONECT      CPB    2 CPD  NPC 
CONECT      NPC    1 CPB 
CONECT      HPG    1 CPG 
CONECT      HPI    1 CPI 
CONECT      HPF    1 CPF 
CONECT      HPN    1 NPN 
CONECT      HPQ    1 CPQ 
CONECT      HPT    1 CPT 
CONECT      HPR    1 CPR 
CONECT      HPO    1 CPO 
END
HET    FYX             27
HETSYN     FYX 4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-
HETSYN   2 FYX CARBONITRILE
HETNAM     FYX 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-
HETNAM   2 FYX CARBONITRILE
FORMUL      FYX    C13 H8 N6

RESIDUE   G       38
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3T    1 O3* 
END
HET    G               38
HETNAM     G   GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G      C10 H14 N5 O8 P1

RESIDUE   G15     52
CONECT      O26    1 C23 
CONECT      C23    3 O26  N25  C22 
CONECT      N25    3 C23  C27  C28 
CONECT      C27    4 N25 1H27 2H27  C29 
CONECT      C29    4 C27 1H29 2H29  O31 
CONECT      O31    2 C29  C30 
CONECT      C30    4 O31 1H30 2H30  C28 
CONECT      C28    4 N25  C30 1H28 2H28 
CONECT      C22    4 C23  H22  C24  N19 
CONECT      C24    4 C22 1H24 2H24 3H24 
CONECT      N19    3 C22  C21  C17 
CONECT      C21    4 N19 1H21 2H21  C18 
CONECT      C18    4 C21 1H18 2H18  C16 
CONECT      C17    3 N19  O20  C16 
CONECT      O20    1 C17 
CONECT      C16    4 C18  C17  N13  H16 
CONECT      N13    3 C16  S11  H13 
CONECT      S11    4 N13  O15  C7   O14 
CONECT      O14    1 S11 
CONECT      O15    1 S11 
CONECT      C7     3 S11  N2   N1  
CONECT      N2     2 C7   N3  
CONECT      N3     3 N2   C1   H3  
CONECT      N1     2 C7   C1  
CONECT      C1     3 N3   N1   C2  
CONECT      C2     3 C1   C5   S6  
CONECT      C5     3 C2   C9   H5  
CONECT      C9     3 C5   C10  H9  
CONECT      C10    3 C9   S6  CL   
CONECT      S6     2 C2   C10 
CONECT     CL      1 C10 
CONECT      H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H16    1 C16 
CONECT      H13    1 N13 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
END
HET    G15             52
HETNAM     G15 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-
HETNAM   2 G15 MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,
HETNAM   3 G15 2,4-TRIAZOLE-3-SULFONAMIDE
FORMUL      G15    C17 H21 N6 O5 CL1 S2

RESIDUE   G16     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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O1     2 C1   P*  
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      P*     4 O1  O1P* O2P* O3P* 
CONECT     O1P*    2 P*  HO1* 
CONECT     O2P*    1 P*  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     HO1*    1O1P* 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    G16             33
HETNAM     G16 ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE
FORMUL      G16    C6 H13 O12 P2 1-

RESIDUE   G19     72
CONECT      O3     2 C21  C14 
CONECT      C21    3 O3   O4   N1  
CONECT      O4     1 C21 
CONECT      N1     3 C21  C22  HN1 
CONECT      C22    3 N1   O6   C23 
CONECT      C23    3 C22  C24  N2  
CONECT      O6     1 C22 
CONECT      N2     2 C23  N3  
CONECT      N3     2 N2   C26 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 N3   C25  N4  
CONECT      N4     3 C26 1HN4 2HN4 
CONECT      O1     1 C3  
CONECT      O2     2 C11  HO2 
CONECT      C1     4 C9   C2  1H1  2H1  
CONECT      C2     4 C1   C3   O5   H2  
CONECT      C3     3 O1   C2   C4  
CONECT      C4     4 C3   C9   C5   H4  
CONECT      C5     4 C4   C6   C14  C15 
CONECT      C6     4 C5   C7   C16  H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C1   C4   C8   C10 
CONECT      C10    4 C9   C17  C11  H10 
CONECT      C11    4 O2   C10  C12  H11 
CONECT      C12    4 C11  C19  C13  C18 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 O3   C5   C13  H14 
CONECT      C15    4 C5  1H15 2H15 3H15 
CONECT      C16    4 C6  1H16 2H16 3H16 
CONECT      C17    4 C10 1H17 2H17 3H17 
CONECT      C18    4 C12 1H18 2H18 3H18 
CONECT      C19    3 C12  C20  H19 
CONECT      C20    3 C19 1H20 2H20 
CONECT      O5     2 C2   HO5 
CONECT      HN1    1 N1  
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      HO5    1 O5  
CONECT     2H7     1 C7  
CONECT     2H8     1 C8  
END
HET    G19             72
HETNAM     G19 (2S,3AS,4R,5S,6S,8R,9R,9AR,10R)-2,5-DIHYDROXY-4,6,9,
HETNAM   2 G19 10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-
HETNAM   3 G19 PROPANOCYCLOPENTA[8]ANNULEN-8-YL [(6-AMINOPYRIDAZIN-3-
HETNAM   4 G19 YL)CARBONYL]CARBAMATE
FORMUL      G19    C26 H36 N4 O6

RESIDUE   G1L     31
CONECT      F23    1 C20 
CONECT      C20    4 F23  F21  C3   F22 
CONECT      F21    1 C20 
CONECT      F22    1 C20 
CONECT      C3     3 C20  C4   C2  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   C6   H1  
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  O18 
CONECT      O18    1 C12 
CONECT      C13    4 C12  C15  C14  C16 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    4 C13 CL17 1H16 2H16 
CONECT     CL17    1 C16 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     HN11    1 N11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
END
HET    G1L             31
HETNAM     G1L 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]
HETNAM   2 G1L PROPANAMIDE
FORMUL      G1L    C12 H13 N1 O1 CL1 F3

RESIDUE   G1P     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  1H6  2H6  
CONECT      O1     2 C1   P   
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      P      4 O1   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    G1P             29
HETNAM     G1P ALPHA-D-GLUCOSE-1-PHOSPHATE
FORMUL      G1P    C6 H13 O9 P1

RESIDUE   G1R     60
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  1HN2 2HN2 
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*  O2*  H2* 
CONECT      O2*    2 C2* HO2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* HO3* 
CONECT      C4*    4 O4*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  HO2A 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O2B  O5X  O1B 
CONECT      O2B    1 PB  
CONECT      O1B    2 PB  HO1B 
CONECT      O5X    2 PB   C5X 
CONECT      C5X    4 O5X  C4X 1H5X 2H5X 
CONECT      C4X    4 C5X  C3X  O4X  H4X 
CONECT      O4X    2 C4X  C1X 
CONECT      C1X    4 O4X  C2X  O1X  H1X 
CONECT      O1X    2 C1X HO1X 
CONECT      C2X    4 C1X  O2X  C3X  H2X 
CONECT      O2X    2 C2X HO2X 
CONECT      C3X    4 C4X  C2X  O3X  H3X 
CONECT      O3X    2 C3X HO3X 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2A    1 O2A 
CONECT     HO1B    1 O1B 
CONECT     1H5X    1 C5X 
CONECT     2H5X    1 C5X 
CONECT      H4X    1 C4X 
CONECT      H1X    1 C1X 
CONECT     HO1X    1 O1X 
CONECT      H2X    1 C2X 
CONECT     HO2X    1 O2X 
CONECT      H3X    1 C3X 
CONECT     HO3X    1 O3X 
END
HET    G1R             60
HETSYN     G1R GUANOSINE DIPHOSPHORIBOSE
HETNAM     G1R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-
HETNAM   2 G1R 9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,
HETNAM   3 G1R 3S,4R,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL
HETNAM   4 G1R DIHYDROGEN DIPHOSPHATE
FORMUL      G1R    C15 H23 N5 O15 P2

RESIDUE   G20     47
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 1H11 2H11 3H11 
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  1H81 2H81 3H81 
CONECT      C9     4 N8   C91 1H9  2H9  
CONECT      C91    4 C9   C92 1H91 2H91 
CONECT      C92    4 C91 1H92 2H92 3H92 
CONECT      NE     3 C4   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
CONECT      HO1    1 O1B 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     3H81    1 C81 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     3H92    1 C92 
CONECT      HNE    1 NE  
CONECT      HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
END
HET    G20             47
HETNAM     G20 4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-
HETNAM   2 G20 DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
FORMUL      G20    C14 H23 N5 O5

RESIDUE   G21     57
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1   HO1 
CONECT      C2     4 C1   C3   O6   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
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 1H11 2H11 3H11 
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 1H81 2H81 
CONECT      C82    4 C81  CG  1H82 2H82 
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 1H9  2H9  
CONECT      C91    4 C9   C92 1H91 2H91 
CONECT      C92    4 C91 1H92 2H92 3H92 
CONECT      NE     3 C4  1HNE 2HNE 
CONECT      HO1    1 O1B 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     1H82    1 C82 
CONECT     2H82    1 C82 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     3H92    1 C92 
CONECT     1HNE    1 NE  
CONECT     2HNE    1 NE  
END
HET    G21             57
HETNAM     G21 5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6-
HETNAM   2 G21 DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      G21    C20 H29 N3 O5

RESIDUE   G23     58
CONECT      C1     4 C7   C8   N1   H1  
CONECT      C2     4 C3   N1   S1   H2  
CONECT      C3     4 C2   C4   N2   H3  
CONECT      C4     3 C3   N3   O1  
CONECT      C5     4 C8  1H5  2H5  3H5  
CONECT      C6     4 C8  1H6  2H6  3H6  
CONECT      C7     3 C1   O3   O4  
CONECT      C8     4 C1   C5   C6   S1  
CONECT      C9     4 C22  N3  1H9  2H9  
CONECT      C10    3 C11  N2   O2  
CONECT      C11    4 C10  C13 1H11 2H11 
CONECT      C12    3 C13  C17  H12 
CONECT      C13    3 C11  C12  C14 
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 C19  C23  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C9   C21  C23 
CONECT      C23    3 C18  C22  H23 
CONECT      N1     3 C1   C2   HN1 
CONECT      N2     3 C3   C10  HN2 
CONECT      N3     3 C4   C9   HN3 
CONECT      O1     1 C4  
CONECT      O2     1 C10 
CONECT      O3     1 C7  
CONECT      O4     2 C7   HO4 
CONECT      S1     2 C2   C8  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
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      H23    1 C23 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
xxCONECT      HO4    1 O4  
END
HET    G23             58
HETSYN     G23 GR123976
HETNAM     G23 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,
HETNAM   2 G23 5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      G23    C23 H27 N3 O4 S1

RESIDUE   G24     52
CONECT      CAF    3 CAB  CAG  HAF 
CONECT      CAB    3 CAF  CAC  HAB 
CONECT      CAC    3 CAB  CAD  HAC 
CONECT      CAD    3 CAC  CAH  HAD 
CONECT      CAH    3 CAD  CAG  HAH 
CONECT      CAG    3 CAF  CAH  CAQ 
CONECT      CAQ    4 CAG  CAP 1HAQ 2HAQ 
CONECT      CAP    3 CAQ  CBA  CAO 
CONECT      CAO    3 CAP  CAN  HAO 
CONECT      CBA    3 CAP  CAZ  OBC 
CONECT      OBC    2 CBA  HBC 
CONECT      CAZ    3 CBA  CAY  HAZ 
CONECT      CAY    3 CAZ  CAN  HAY 
CONECT      CAN    3 CAO  CAY  CAM 
CONECT      CAM    4 CAN  CAL 1HAM 2HAM 
CONECT      CAL    3 CAM  CAK  CAX 
CONECT      CAX    3 CAL  CAW  CBB 
CONECT      CBB    4 CAX 1HBB 2HBB 3HBB 
CONECT      CAW    3 CAX  CAV  HAW 
CONECT      CAK    3 CAL  CAJ  CAE 
CONECT      CAE    4 CAK 1HAE 2HAE 3HAE 
CONECT      CAJ    3 CAK  CAV  HAJ 
CONECT      CAV    3 CAW  CAJ  OAU 
CONECT      OAU    2 CAV  CAT 
CONECT      CAT    4 OAU  CAS 1HAT 2HAT 
CONECT      CAS    3 CAT  OAR  OAI 
CONECT      OAR    2 CAS  HAR 
CONECT      OAI    1 CAS 
xxCONECT      HAR    1 OAR 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT      HAJ    1 CAJ 
CONECT      HAW    1 CAW 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HAY    1 CAY 
CONECT      HAZ    1 CAZ 
CONECT      HBC    1 OBC 
CONECT      HAO    1 CAO 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT      HAH    1 CAH 
CONECT      HAD    1 CAD 
CONECT      HAC    1 CAC 
CONECT      HAB    1 CAB 
CONECT      HAF    1 CAF 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     3HAE    1 CAE 
END
HET    G24             52
HETSYN     G24 GC-24
HETNAM     G24 [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]
HETNAM   2 G24 ACETIC ACID
FORMUL      G24    C24 H24 O4

RESIDUE   G25     38
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     3HO*    1 O3* 
END
HET    G25             38
HETNAM     G25 GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G25    C10 H14 N5 O8 P1

RESIDUE   G26     79
CONECT      C      4 C1   S    C5   C6  
CONECT      C1     4 C    N    C7   H1  
CONECT      C2     4 N    S    C3   H2  
CONECT      C3     4 C2   C4   N2   H3  
CONECT      C4     3 C3   O1   N3  
CONECT      C5     4 C   1H5  2H5  3H5  
CONECT      C6     4 C   1H6  2H6  3H6  
CONECT      C7     3 C1   O    N1  
CONECT      C8     4 N1   C10  C19  H8  
CONECT      C9     4 C30  N3  1H9  2H9  
CONECT      C10    4 C8   O4  1H10 2H10 
CONECT      C11    3 N2   C12  O2  
CONECT      C12    4 C11  C14 1H12 2H12 
CONECT      C13    3 C14  C18  H13 
CONECT      C14    3 C12  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      C19    4 C8   C23 1H19 2H19 
CONECT      C20    3 C21  C25  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C19  C22  C24 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C20  C24  H25 
CONECT      C26    3 C27  C31  H26 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C9   C29  C31 
CONECT      C31    3 C26  C30  H31 
CONECT      N      3 C1   C2   HN  
CONECT      N1     3 C7   C8   HN1 
CONECT      N2     3 C3   C11  HN2 
CONECT      N3     3 C4   C9   HN3 
CONECT      O      1 C7  
CONECT      O1     1 C4  
CONECT      O2     1 C11 
CONECT      O4     2 C10  HO4 
CONECT      S      2 C    C2  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
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      H29    1 C29 
CONECT      H31    1 C31 
CONECT      HN     1 N   
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HO4    1 O4  
END
HET    G26             79
HETSYN     G26 GR126045
HETNAM     G26 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-
HETNAM   2 G26 DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL
HETNAM   3 G26 -2-PHENYLETHYL)AMIDE
FORMUL      G26    C32 H38 N4 O4 S1

RESIDUE   G27     42
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 C15  C11  H16 
CONECT      C11    3 C12  C16  C10 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   N1  1H8  2H8  
CONECT      N1     3 C8   C2   C7  
CONECT      C7     4 N1   C5  1H7  2H7  
CONECT      C2     4 N1   C3  1H2  2H2  
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 C7   C4   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    G27             42
HETNAM     G27 (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)
HETNAM   2 G27 PIPERIDINE-3,4-DIOL
FORMUL      G27    C15 H23 N1 O3

RESIDUE   G28     44
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    2 C1   HO1 
CONECT      O1B    1 C1  
CONECT      C2     4 C1   C3   O6   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   N4   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 1H11 2H11 3H11 
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 1H81 2H81 
CONECT      C82    4 C81 1H82 2H82 3H82 
CONECT      C9     4 N8   C91 1H9  2H9  
CONECT      C91    4 C9  1H91 2H91 3H91 
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      HO1    1 O1A 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     1H82    1 C82 
CONECT     2H82    1 C82 
CONECT     3H82    1 C82 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     3H91    1 C91 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    G28             44
HETNAM     G28 5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H
HETNAM   2 G28 -PYRAN-2-CARBOXYLIC ACID
FORMUL      G28    C13 H23 N3 O5

RESIDUE   G2F     23
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   O6  1H6  2H6  
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      F2     1 C2  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    G2F             23
HETNAM     G2F 2-DEOXY-2FLUORO-GLUCOSE
FORMUL      G2F    C6 H11 O5 F1

RESIDUE   G2H     19
CONECT      C1     4 O11 1H1  2H1   C2  
CONECT      C2     4 C1   H2   O1P  C3  
CONECT      C3     4 C2  1H3  2H3   O31 
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      O11    2 C1   H11 
CONECT      O31    2 C3   H31 
CONECT      O1P    2 C2   P   
CONECT      O2P    1 P   
CONECT      O3P    2 P    H3P 
CONECT      O4P    2 P    H4P 
CONECT      H11    1 O11 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
xxCONECT      H3P    1 O3P 
xxCONECT      H4P    1 O4P 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H31    1 O31 
END
HET    G2H             19
HETSYN     G2H GLYCEROL-2-PHOSPHATE
HETNAM     G2H 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE
FORMUL      G2H    C3 H9 O6 P1

RESIDUE   G2L     48
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  CA* 
CONECT      C2*    4 C3*  O2*  H2*  C1* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   H1  
CONECT      C2     3 N1   N3   N2  
CONECT      N2     3 C2  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      CA*    4 O3* 1HA* 2HA*  CB* 
CONECT      CB*    4 CA* 1HB* 2HB*  OC* 
CONECT      OC*    2 CB*  CD* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H3*    1 C3* 
CONECT      H8     1 C8  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H1     1 N1  
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
END
HET    G2L             48
HETNAM     G2L 3'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G2L    C13 H20 N5 O9 P1

RESIDUE   G2P     46
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    1 PG  
CONECT      O2G    1 PG  
CONECT      O3G    1 PG  
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O1B  O2B  C3A 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      C3A    4 PB   PA  1H3A 2H3A 
CONECT      PA     4 C3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   O6   N1  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   H1  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      H1     1 N1  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
END
HET    G2P             46
HETNAM     G2P PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
FORMUL      G2P    C11 H14 N5 O13 P3

RESIDUE   G2R     59
CONECT      O6     1 C6  
CONECT      C6     3 O6   C5   N1  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N9   C5  
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  HO2A 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O2B  O5X  O1B 
CONECT      O2B    1 PB  
CONECT      O1B    2 PB  HO1B 
CONECT      O5X    2 PB   C5X 
CONECT      C5X    4 O5X  C4X 1H5X 2H5X 
CONECT      C4X    4 C5X  C3X  O4X  H4X 
CONECT      O4X    2 C4X  C1X 
CONECT      C1X    4 O4X  C2X 1H1X 2H1X 
CONECT      C2X    4 C1X  O2X  C3X  H2X 
CONECT      O2X    2 C2X HO2X 
CONECT      C3X    4 C4X  C2X  O3X  H3X 
CONECT      O3X    2 C3X HO3X 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2A    1 O2A 
CONECT     HO1B    1 O1B 
CONECT     1H5X    1 C5X 
CONECT     2H5X    1 C5X 
CONECT      H4X    1 C4X 
CONECT     1H1X    1 C1X 
CONECT     2H1X    1 C1X 
CONECT      H2X    1 C2X 
CONECT     HO2X    1 O2X 
CONECT      H3X    1 C3X 
CONECT     HO3X    1 O3X 
END
HET    G2R             59
HETSYN     G2R GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE
HETNAM     G2R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-
HETNAM   2 G2R 9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,
HETNAM   3 G2R 3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL
HETNAM   4 G2R DIHYDROGEN DIPHOSPHATE
FORMUL      G2R    C15 H23 N5 O14 P2

RESIDUE   G2S     37
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  S1P  S2P  O5* 
CONECT      S1P    1 P   
CONECT      S2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
CONECT     2HOP    1 S2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     2H2*    1 C2* 
END
HET    G2S             37
HETNAM     G2S GUANOSINE-5'-DITHIOPHOSPHORATE
FORMUL      G2S    C10 H14 N5 O5 P1 S2

RESIDUE   G31     39
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* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  C3M  H3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1H2N 2H2N 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C3M    4 C3* 1H3M 2H3M 3H3M 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
xxCONECT      H2P    1 O2P 
xxCONECT      H1P    1 O1P 
END
HET    G31             39
HETNAM     G31 3'-METHYL-2',3'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G31    C11 H16 N5 O6 P1

RESIDUE   G32     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* 1H5* 2H5* 
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* 1H2* 2H2* 
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     2 C6   C6M 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C6M    4 O6  1H6M 2H6M 3H6M 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H8     1 C8  
CONECT     1H6M    1 C6M 
CONECT     2H6M    1 C6M 
CONECT     3H6M    1 C6M 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
xxCONECT      H2P    1 O2P 
xxCONECT      H1P    1 O1P 
END
HET    G32             40
HETNAM     G32 O6-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G32    C11 H16 N5 O7 P1

RESIDUE   G33     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* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   N7   C8M 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C8M    4 C8  1H8M 2H8M 3H8M 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     1H8M    1 C8M 
CONECT     2H8M    1 C8M 
CONECT     3H8M    1 C8M 
CONECT      HA     1 O3* 
xxCONECT      H2P    1 O2P 
xxCONECT      H1P    1 O1P 
END
HET    G33             40
HETNAM     G33 8-METHYL-2'-DEOXYGUANOSINE 3'-MONOPHOSPHATE
FORMUL      G33    C11 H16 N5 O7 P1

RESIDUE   G34     83
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C5     4 C6   C4   C14  C15 
CONECT      C6     4 C5   C7   C16  H6  
CONECT      N1     3 C28  C25  C30 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C4     4 C5   C9   C3   H4  
CONECT      O1     1 C3  
CONECT      O2     2 C11  HO2 
CONECT      C1     4 C2   C9  1H1  2H1  
CONECT      C3     3 C2   C4   O1  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C9     4 C8   C4   C1   C10 
CONECT      C10    4 C9   C17  C11  H10 
CONECT      C11    4 O2   C10  C12  H11 
CONECT      C12    4 C11  C19  C13  C18 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C5   C13  O3   H14 
CONECT      C15    4 C5  1H15 2H15 3H15 
CONECT      C16    4 C6  1H16 2H16 3H16 
CONECT      C17    4 C10 1H17 2H17 3H17 
CONECT      C18    4 C12 1H18 2H18 3H18 
CONECT      C19    3 C12  C20  H19 
CONECT      C20    3 C19 1H20 2H20 
CONECT      O3     2 C14  C21 
CONECT      C21    3 O3   O4   C22 
CONECT      O4     1 C21 
CONECT      C22    4 C21  S1  1H22 2H22 
CONECT      S1     2 C22  C23 
CONECT      C23    4 S1   C29  C24  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 N1   C24  C26  H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 N1   C27  C29  H28 
CONECT      C29    4 C23  C28 1H29 2H29 
CONECT      C30    4 N1  1H30 2H30 3H30 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    G34             83
HETNAM     G34 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-
HETNAM   2 G34 TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-
HETNAM   3 G34 PROPANOCYCLOPENTA[8]ANNULEN-8-YL {[(3-EXO)-8-METHYL-8-
HETNAM   4 G34 AZABICYCLO[3.2.1]OCT-3-YL]THIO}ACETATE
FORMUL      G34    C30 H47 N1 O4 S1

RESIDUE   G36     43
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* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      CM2    4 C1M 1HM2 2HM2 3HM2 
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     2 C6   C1M 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      C1M    4 CM2  O6  1H1M 2H1M 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H8     1 C8  
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    G36             43
HETNAM     G36 O6-ETHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      G36    C12 H18 N5 O7 P1

RESIDUE   G37    102
CONECT      C1     4 C20  C42 1H1  2H1  
CONECT      C2     4 C20  C41  N1   H2  
CONECT      C3     3 C4   N1   O1  
CONECT      C4     4 C3   C6   N2   H4  
CONECT      C5     4 C9   N2   S1   H5  
CONECT      C6     4 C4   C7   C8   S1  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 C5   C18  N3   H9  
CONECT      C10    3 C11  N3   O2  
CONECT      C11    4 C10  C12 1H11 2H11 
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 C9   N4   O3  
CONECT      C19    4 C23  N4  1H19 2H19 
CONECT      C20    4 C1   C2   O4   H20 
CONECT      C21    3 C22  C26  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C19  C22  C24 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C21  C25  H26 
CONECT      C27    3 C28  C32  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  N5  
CONECT      C30    3 C29  C31  N6  
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C27  C31  H32 
CONECT      C33    3 C34  N5   N6  
CONECT      C34    4 C33  N7  1H34 2H34 
CONECT      C35    3 C36  C40  H35 
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 C35  C39  H40 
CONECT      C41    4 C2   C36 1H41 2H41 
CONECT      C42    3 C1   N7   O5  
CONECT      N1     3 C2   C3   HN1 
CONECT      N2     3 C4   C5   HN2 
CONECT      N3     3 C9   C10  HN3 
CONECT      N4     3 C18  C19  HN4 
CONECT      N5     3 C29  C33  HN5 
CONECT      N6     2 C30  C33 
CONECT      N7     3 C34  C42  HN7 
CONECT      O1     1 C3  
CONECT      O2     1 C10 
CONECT      O3     1 C18 
CONECT      O4     2 C20  HO4 
CONECT      O5     1 C42 
CONECT      S1     2 C5   C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
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      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H35    1 C35 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      HN7    1 N7  
CONECT      HO4    1 O4  
END
HET    G37            102
HETSYN     G37 GR137615
HETNAM     G37 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-
HETNAM   2 G37 DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-
HETNAM   3 G37 BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-
HETNAM   4 G37 HYDROXYPROPYL]-AMIDE
FORMUL      G37    C42 H47 N7 O5 S1

RESIDUE   G38     38
CONECT      PA     4 O3P  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O3P    2 PA   H3P 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  N    H3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  3HN  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N      3 C3* 1HN  2HN  
xxCONECT      H3P    1 O3P 
xxCONECT      H2A    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N1  
CONECT      H8     1 C8  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
END
HET    G38             38
HETNAM     G38 3'-AMINO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G38    C10 H15 N6 O6 P1

RESIDUE   G39     44
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1   HO1 
CONECT      C2     3 C1   C3   C7  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   N4   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 1H11 2H11 3H11 
CONECT      C6     4 C5   C7   O7   H6  
CONECT      C7     3 C2   C6   H7  
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C9   C81  H8  
CONECT      C9     4 C8   C91 1H9  2H9  
CONECT      C81    4 C8   C82 1H81 2H81 
CONECT      C82    4 C81 1H82 2H82 3H82 
CONECT      C91    4 C9  1H91 2H91 3H91 
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      HO1    1 O1B 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     1H82    1 C82 
CONECT     2H82    1 C82 
CONECT     3H82    1 C82 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     3H91    1 C91 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    G39             44
HETNAM     G39 5-N-ACETYL-3-(1-ETHYLPROPYL)-1-CYCLOHEXENE-1-
HETNAM   2 G39 CARBOXYLIC ACID
FORMUL      G39    C14 H24 N2 O4

RESIDUE   G3A     77
CONECT      O36    1 C36 
CONECT      C36    3 O36  N31  C35 
CONECT      N31    3 C36  C32 HN31 
CONECT      C32    3 N31  N32  N33 
CONECT      N32    3 C32 1H32 2H32 
CONECT      N33    2 C32  C34 
CONECT      C35    3 C36  C34  N37 
CONECT      C34    3 N33  C35  N39 
CONECT      N37    2 C35  C38 
CONECT      C38    3 N37  N39  H38 
CONECT      N39    3 C34  C38  C41 
CONECT      C41    4 N39  C42  O44  H41 
CONECT      O44    2 C41  C44 
CONECT      C42    4 C41  O42  C43  H42 
CONECT      O42    2 C42 HO42 
CONECT      C43    4 C42  O43  C44  H43 
CONECT      O43    2 C43 HO43 
CONECT      C44    4 O44  C43  C45  H44 
CONECT      C45    4 C44  O45 1H45 2H45 
CONECT      O45    2 C45  PA  
CONECT      PA     4 O45  O2A  O1   O1A 
CONECT      O1A    2 PA  HO1A 
CONECT      O2A    1 PA  
CONECT      O1     2 PA   PB  
CONECT      PB     4 O1   O3A  O3B  O2B 
CONECT      O2B    2 PB  HO2B 
CONECT      O3B    1 PB  
CONECT      O3A    2 PB   PG  
CONECT      PG     4 O3A  O1G  O25  O2G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  HO2G 
CONECT      O25    2 PG   C25 
CONECT      C25    4 O25  C24 1H25 2H25 
CONECT      C24    4 C25  O24  C23  H24 
CONECT      C23    4 C24  C22  O23  H23 
CONECT      O23    2 C23 HO23 
CONECT      C22    4 C23  C21  O22  H22 
CONECT      O22    2 C22 HO22 
CONECT      O24    2 C24  C21 
CONECT      C21    4 C22  O24  N19  H21 
CONECT      N19    3 C21  C14  C18 
CONECT      C14    3 N19  C15  N13 
CONECT      N13    2 C14  C12 
CONECT      C12    3 N13  N11  H12 
CONECT      N11    2 C12  C16 
CONECT      C18    3 N19  N17  H18 
CONECT      N17    2 C18  C15 
CONECT      C15    3 C14  N17  C16 
CONECT      C16    3 N11  C15  N16 
CONECT      N16    3 C16 1H16 2H16 
CONECT     HN31    1 N31 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT      H38    1 C38 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT     HO42    1 O42 
CONECT      H43    1 C43 
CONECT     HO43    1 O43 
CONECT      H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     HO1A    1 O1A 
CONECT     HO2B    1 O2B 
CONECT     HO2G    1 O2G 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT     HO23    1 O23 
CONECT      H22    1 C22 
CONECT     HO22    1 O22 
CONECT      H21    1 C21 
CONECT      H12    1 C12 
CONECT      H18    1 C18 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
END
HET    G3A             77
HETNAM     G3A GUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE
FORMUL      G3A    C20 H27 N10 O17 P3

RESIDUE   G3D     48
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O3A    2 PB   PA  
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   O6   N1  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      P1     4 O3*  O4P  O5P  O6P 
CONECT      O4P    2 P1  HO4P 
CONECT      O5P    2 P1  HO5P 
CONECT      O6P    1 P1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     HO4P    1 O4P 
CONECT     HO5P    1 O5P 
END
HET    G3D             48
HETNAM     G3D GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE
FORMUL      G3D    C10 H16 N5 O14 P3

RESIDUE   G3H     17
CONECT      O1     1 C1  
CONECT      C1     3 O1   C2  1H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O1P 1H3  2H3  
CONECT      O1P    2 C3   P   
CONECT      O2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P   4HOP 
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     1H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO2    1 O2  
xxCONECT     3HOP    1 O3P 
xxCONECT     4HOP    1 O4P 
END
HET    G3H             17
HETNAM     G3H GLYCERALDEHYDE-3-PHOSPHATE
FORMUL      G3H    C3 H7 O6 P1

RESIDUE   G3P     19
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O1P 1H3  2H3  
CONECT      O1P    2 C3   P   
CONECT      O2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P   4HOP 
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
xxCONECT     3HOP    1 O3P 
xxCONECT     4HOP    1 O4P 
END
HET    G3P             19
HETNAM     G3P SN-GLYCEROL-3-PHOSPHATE
FORMUL      G3P    C3 H9 O6 P1

RESIDUE   G42     38
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* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1H2N 2H2N 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O8     1 C8  
xxCONECT      H3P    1 O3P 
xxCONECT      H2P    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H7     1 N7  
CONECT      H1     1 N1  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
END
HET    G42             38
HETNAM     G42 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G42    C10 H14 N5 O8 P1

RESIDUE   G46     38
CONECT      P      4 O1P  S2P  O3P  O5* 
CONECT      O1P    2 P    H1P 
CONECT      S2P    2 P    HS  
CONECT      O3P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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      C1*    4 O4*  C2*  N9   H1* 
CONECT      O2*    2 C2*  HB  
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  1H2N 2H2N 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      H1     1 N1  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
xxCONECT      H1P    1 O1P 
CONECT      HS     1 S2P 
END
HET    G46             38
HETNAM     G46 2'-DEOXY-GUANOSINE-5'-MONOTHIOPHOSPHATE
FORMUL      G46    C10 H14 N5 O7 P1 S1

RESIDUE   G47     43
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* 1H5* 2H5* 
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* 1H2* 2H2* 
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   C6A  H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C6A    4 N2   C7A 1H6A 2H6A 
CONECT      C7A    4 C6A  SG  1H7A 2H7A 
CONECT      SG     1 C7A 
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT      H2     1 N2  
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
END
HET    G47             43
HETNAM     G47 N2-ETHANETHIOL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G47    C12 H17 N5 O7 P1 S1

RESIDUE   G48     48
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* 1H5* 2H5* 
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*  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  1H2N 2H2N 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  OC* 1HB* 2HB* 
CONECT      OC*    2 CB*  CD* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
END
HET    G48             48
HETNAM     G48 2'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G48    C13 H20 N5 O9 P1

RESIDUE   G49     40
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* 1H5* 2H5* 
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* 1H2* 2H2* 
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   CM2  H2  
CONECT      CM2    4 N2  1HM2 2HM2 3HM2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT      H2     1 N2  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    G49             40
HETNAM     G49 N2-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G49    C11 H16 N5 O7 P1

RESIDUE   G4D     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  1H4  2H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
END
HET    G4D             23
HETNAM     G4D 4-DEOXY-ALPHA-D-GLUCOSE
FORMUL      G4D    C6 H12 O5

RESIDUE   G4P     53
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  PC  
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      PC     4 O3*  O1C  O2C  O3C 
CONECT      O1C    1 PC  
CONECT      O2C    2 PC   H2C 
CONECT      O3C    2 PC   PD  
CONECT      PD     4 O3C  O1D  O2D  O3D 
CONECT      O1D    1 PD  
CONECT      O2D    2 PD   H2D 
CONECT      O3D    2 PD   H3D 
xxCONECT      H2C    1 O2C 
xxCONECT      H2D    1 O2D 
xxCONECT      H3D    1 O3D 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
xxCONECT     2HOA    1 O2A 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    G4P             53
HETNAM     G4P GUANOSINE-5',3'-TETRAPHOSPHATE
FORMUL      G4P    C10 H17 N5 O17 P4

RESIDUE   G4S     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  1H6  2H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   S   
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      S      4 O4   O7   O8   O9  
CONECT      O7     1 S   
CONECT      O8     1 S   
CONECT      O9     1 S   
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
END
HET    G4S             27
HETNAM     G4S D-GALACTOSE-4-SULFATE GROUP
FORMUL      G4S    C6 H11 O9 S1

RESIDUE   G50     34
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   O4  
CONECT      C3     3 C2   C4   H3  
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  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      O1     2 C6   HA  
CONECT      O2     1 C7  
CONECT      C10    3 C9   C11  C15 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  O3  
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C10  C14  H15 
CONECT      O3     2 C13  HB  
CONECT      O4     2 C2   H4  
CONECT      O5     2 C4   H5  
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      H4     1 O4  
CONECT      HA     1 O1  
CONECT      H5     1 O5  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      HB     1 O3  
END
HET    G50             34
HETNAM     G50 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-
HETNAM   2 G50 1-ONE
FORMUL      G50    C15 H14 O5

RESIDUE   G5P     87
CONECT      PE     4 O3D  O1E  O2E AO5* 
CONECT      O1E    2 PE   H1E 
CONECT      O2E    1 PE  
CONECT      PD     4 O3G  O1D  O2D  O3D 
CONECT      O1D    2 PD   H1D 
CONECT      O2D    1 PD  
CONECT      O3D    2 PE   PD  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    2 PG   H1G 
CONECT      O2G    1 PG  
CONECT      O3G    2 PD   PG  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    2 PB   H1B 
CONECT      O2B    1 PB  
CONECT      O3B    2 PG   PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O5*  O1A  O2A 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H7  
CONECT      O3*    2 C3*  H9  
CONECT      C2*    4 C3*  C1*  O2*  H10 
CONECT      O2*    2 C2*  H11 
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      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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     AO5*    2 PE  AC5* 
CONECT     AC5*    4AO5* AC4* 1H1  2H1  
CONECT     AC4*    4AC5* AO4* AC3*  H1  
CONECT     AO4*    2AC4* AC1* 
CONECT     AC1*    4AO4* AC2* AN9   H2  
CONECT     AC2*    4AC1* AO2* AC3*  H2* 
CONECT     AO2*    2AC2*  H3  
CONECT     AC3*    4AC4* AC2* AO3*  H3* 
CONECT     AO3*    2AC3*  H4  
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3  AN1   H6  
CONECT     AN1     2AC2  AC6  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN9  AN7   H5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H1A    1 O1A 
xxCONECT      H1B    1 O1B 
xxCONECT      H1G    1 O1G 
xxCONECT      H1D    1 O1D 
xxCONECT      H1E    1 O1E 
CONECT     1H1     1AC5* 
CONECT     2H1     1AC5* 
CONECT      H1     1AC4* 
CONECT      H2     1AC1* 
CONECT      H2*    1AC2* 
CONECT      H3     1AO2* 
CONECT      H3*    1AC3* 
CONECT      H4     1AO3* 
CONECT      H5     1AC8  
CONECT      H6     1AC2  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H7     1 C3* 
CONECT      H9     1 O3* 
CONECT      H10    1 C2* 
CONECT      H11    1 O2* 
CONECT      HN1    1 N1  
END
HET    G5P             87
HETNAM     G5P P1-(5'-ADENOSYL)-P5-(5'-GUANOSYL) PENTAPHOSPHATE
FORMUL      G5P    C20 H29 N10 O23 P5

RESIDUE   G6D     23
CONECT      C1     4 C2   H1   O5   O1  
CONECT      O2     2 C2   HO2 
CONECT      C2     4 C1   O2   C3A  HC2 
CONECT      C3A    4 C2   O3A  C4A 3HCA 
CONECT      O3A    2 C3A 3HOA 
CONECT      C4A    4 C3A  O4A  C5A 4HCA 
CONECT      O4A    2 C4A 4HOA 
CONECT      C5A    4 C4A  O5   C6A 5HCA 
CONECT      O5     2 C1   C5A 
CONECT      C6A    4 C5A 1HC6 2HC6 3HC6 
CONECT      O1     2 C1   HO1 
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT     3HCA    1 C3A 
CONECT     3HOA    1 O3A 
CONECT     4HCA    1 C4A 
CONECT     4HOA    1 O4A 
CONECT      HO1    1 O1  
CONECT      HC2    1 C2  
CONECT     5HCA    1 C5A 
CONECT     1HC6    1 C6A 
CONECT     2HC6    1 C6A 
CONECT     3HC6    1 C6A 
END
HET    G6D             23
HETNAM     G6D 6-DEOXY-ALPHA-D-GLUCOSE
FORMUL      G6D    C6 H12 O5

RESIDUE   G6P     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  1H6  2H6  
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   HO1P 
CONECT      O2P    2 P   HO2P 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     HO1P    1 O1P 
CONECT     HO2P    1 O2P 
END
HET    G6P             29
HETNAM     G6P ALPHA-D-GLUCOSE-6-PHOSPHATE
FORMUL      G6P    C6 H13 O9 P1

RESIDUE   G6Q     29
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  1H6  2H6  
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   P   
CONECT      P      4 O6   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO5    1 O5  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    G6Q             29
HETNAM     G6Q GLUCOSE-6-PHOSPHATE
FORMUL      G6Q    C6 H13 O9 P1

RESIDUE   G6S     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  1H6  2H6  
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   S   
CONECT      S      4 O6   O7   O8   O9  
CONECT      O7     1 S   
CONECT      O8     1 S   
CONECT      O9     1 S   
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    G6S             27
HETNAM     G6S D-GALACTOSE-6-SULFATE
FORMUL      G6S    C6 H11 O9 S1

RESIDUE   G7M     42
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     3 C8   C5   CN7 
CONECT      CN7    4 N7  1HN7 2HN7 3HN7 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN7    1 CN7 
CONECT     2HN7    1 CN7 
CONECT     3HN7    1 CN7 
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3T    1 O3* 
END
HET    G7M             42
HETNAM     G7M N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G7M    C11 H17 N5 O8 P1 1+

RESIDUE   G80     76
CONECT      O1     1 C3  
CONECT      O2     2 C11  HO2 
CONECT      C1     4 C9   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 O1   C2   C4  
CONECT      C4     4 C3   C9   C5   H4  
CONECT      C5     4 C4   C6   C14  C15 
CONECT      C6     4 C5   C7   C16  H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C1   C4   C8   C10 
CONECT      C10    4 C9   C17  C11  H10 
CONECT      C11    4 O2   C10  C12  H11 
CONECT      C12    4 C11  C19  C13  C18 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C5   C13  O3   H14 
CONECT      C15    4 C5  1H15 2H15 3H15 
CONECT      C16    4 C6  1H16 2H16 3H16 
CONECT      C17    4 C10 1H17 2H17 3H17 
CONECT      C18    4 C12 1H18 2H18 3H18 
CONECT      C19    3 C12  C20  H19 
CONECT      C20    3 C19 1H20 2H20 
CONECT      O3     2 C14  C21 
CONECT      C21    3 O3   O4   C22 
CONECT      O4     1 C21 
CONECT      C22    4 C21  S1  1H22 2H22 
CONECT      S1     2 C22  C23 
CONECT      C23    4 S1   C24  C26  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  N1  1H25 2H25 
CONECT      C27    4 C26  N1  1H27 2H27 
CONECT      C26    4 C23  C27 1H26 2H26 
CONECT      N1     3 C25  C27  HN1 
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      HN1    1 N1  
END
HET    G80             76
HETNAM     G80 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-
HETNAM   2 G80 TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-
HETNAM   3 G80 PROPANOCYCLOPENTA[8]ANNULEN-8-YL (PIPERIDIN-4-YLTHIO)
HETNAM   4 G80 ACETATE
FORMUL      G80    C27 H43 N1 O4 S1

RESIDUE   G88     25
CONECT      O6     1 C6  
CONECT      C6     3 O6   O7   C5  
CONECT      O7     2 C6   H7  
CONECT      C5     4 C6  1H5C 2H5C  C4  
CONECT      C4     4 C5  1H4C 2H4C  C2  
CONECT      C2     4 C4   H2   C1   C3  
CONECT      C3     3 C2   O5   O4  
CONECT      O5     2 C3   H5  
CONECT      O4     1 C3  
CONECT      C1     4 C2  1H1C 2H1C  P1  
CONECT      P1     4 C1   O1   O2   O3  
CONECT      O2     1 P1  
CONECT      O3     2 P1   H3  
CONECT      O1     2 P1   H1  
CONECT      H7     1 O7  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H2     1 C2  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
xxCONECT      H5     1 O5  
xxCONECT      H3     1 O3  
xxCONECT      H1     1 O1  
END
HET    G88             25
HETNAM     G88 (2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID
FORMUL      G88    C6 H11 O7 P1

RESIDUE   GA       1
CONECT     GA      0
END
HET    GA               1
HETNAM     GA  GALLIUM (III) ION
FORMUL      GA     GA1 3+

RESIDUE   GA0     51
CONECT      N1     31HN1 2HN1  CA1 
CONECT      CA1    4 N1  1HA1 2HA1  C1  
CONECT      C1     3 CA1  O1   N2  
CONECT      O1     1 C1  
CONECT      N2     3 C1   HN2  CA2 
CONECT      CA2    4 N2   HA2  C2   CB2 
CONECT      CB2    4 CA2 1HB2 2HB2 3HB2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CD3  CA3 
CONECT      CD3    4 N3  1HD3 2HD3  CG3 
CONECT      CA3    4 N3   CB3  HA3  C3  
CONECT      CB3    4 CA3  CG3 1HB3 2HB3 
CONECT      CG3    4 CD3  CB3 1HG3 2HG3 
CONECT      C3     3 CA3  O3  NN   
CONECT      O3     1 C3  
CONECT     NN      3 C3   HNN  C4  
CONECT      C4     3NN    C13  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C11  C7  
CONECT      C7     3 C6   C12  C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C6   C10  H11 
CONECT      C12    3 C7   C13  H12 
CONECT      C13    3 C4   C12  H13 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT      HA3    1 CA3 
CONECT      HNN    1NN   
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H5     1 C5  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
END
HET    GA0             51
HETSYN     GA0 GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE
HETNAM     GA0 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE
FORMUL      GA0    C20 H24 N4 O3

RESIDUE   GA2     31
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   N3   N2  
CONECT      C4     3 N9   N3   C5  
CONECT      C8     3 N9   N7   H8  
CONECT      C4*    4 O4*  C2* 1H4* 2H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C3*    4 O3*  C2* 1H3* 2H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C4*  C3*  O1*  H2* 
CONECT      O1*    2 C2*  C1* 
CONECT      C1*    4 O1*  N9  1H1* 2H1* 
CONECT      N9     3 C4   C8   C1* 
CONECT      N3     2 C2   C4  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C6     3 N1   O6   C5  
CONECT      O6     1 C6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C8   C5  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H2*    1 C2* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GA2             31
HETNAM     GA2 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE
FORMUL      GA2    C9 H13 N5 O4

RESIDUE   GA4     48
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O31  C4   H3  
CONECT      O31    2 C3   HO3 
CONECT      C4     4 C3   C5   C18  C19 
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7   C8   H6  
CONECT      C7     3 C6   O71  O72 
CONECT      O71    1 C7  
CONECT      O72    2 C7   HO7 
CONECT      C8     4 C6   C9   C14  C15 
CONECT      C9     4 C8   C10  C11  H9  
CONECT      C10    4 C1   C5   C9   O92 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C16  H13 
CONECT      C14    4 C8   C13 1H14 2H14 
CONECT      C15    4 C8   C16 1H15 2H15 
CONECT      C16    3 C13  C15  C17 
CONECT      C17    3 C16 1H17 2H17 
CONECT      C18    4 C4  1H18 2H18 3H18 
CONECT      C19    3 C4   O91  O92 
CONECT      O91    1 C19 
CONECT      O92    2 C10  C19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O31 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
xxCONECT      HO7    1 O72 
CONECT      H9     1 C9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
END
HET    GA4             48
HETNAM     GA4 GIBBERELLIN A4
FORMUL      GA4    C19 H24 O5

RESIDUE   GA9     44
CONECT      C1     3 O1   O2   C2  
CONECT      C2     3 C1   C3   C11 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4  CL3   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   C12  C11 
CONECT      C11    3 C2   C6   C10 
CONECT      C12    4 C10  C13  O1   C19 
CONECT      C13    3 C12  C18  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16 BR1  
CONECT      C16    3 C15  O3   C17 
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 BR2   C22 
CONECT      C22    3 C21  O4   C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C19  C23  H24 
CONECT      O1     2 C1   C12 
CONECT      O2     1 C1  
CONECT      O4     2 C22  HO4 
CONECT      O3     2 C16  HO3 
CONECT     BR1     1 C15 
CONECT     BR2     1 C21 
CONECT     CL3     1 C5  
CONECT      HO3    1 O3  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H14    1 C14 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H20    1 C20 
CONECT      HO4    1 O4  
CONECT      H23    1 C23 
CONECT      H24    1 C24 
END
HET    GA9             44
HETSYN     GA9 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN
HETNAM     GA9 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-
HETNAM   2 GA9 BENZO[DE]ISOCHROMEN-1-ONE
FORMUL      GA9    C24 H13 O4 BR2 CL1

RESIDUE   GAA     36
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  1H6  2H6  
CONECT      C7     3 O1   C8   C12 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  N1  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C7   C11  H12 
CONECT      N1     3 C9   O7   O8  
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      O7     1 N1  
CONECT      O8     1 N1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    GAA             36
HETNAM     GAA METANITROPHENYL-ALPHA-D-GALACTOSIDE
FORMUL      GAA    C12 H15 N1 O8

RESIDUE   GAB     17
CONECT      C1'    3 C1   O1'  O2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1' 'HO2 
CONECT      C1     3 C1'  C6   C2  
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      N3     3 C3  1HN3 2HN3 
CONECT     'HO2    1 O2' 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    GAB             17
HETSYN     GAB GABACULINE
HETNAM     GAB 3-AMINOBENZOIC ACID
FORMUL      GAB    C7 H7 N1 O2

RESIDUE   GAC     89
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    4 C4A  C6A  C7A  H5A 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
CONECT      C7A    4 C1A  C5A 1H7A 2H7A 
CONECT      O2A    2 C2A 2HOA 
CONECT      O3A    2 C3A 3HOA 
CONECT      O4A    2 C4A 4HOA 
CONECT      O6A    2 C6A 6HOA 
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 1H6B 2H6B 3H6B 
CONECT      N4B    3 C1A  C4B  HN4 
CONECT      O2B    2 C2B 2HOB 
CONECT      O3B    2 C3B 3HOB 
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 1H6C 2H6C 
CONECT      O2C    2 C2C 2HOC 
CONECT      O3C    2 C3C 3HOC 
CONECT      O4C    2 C1B  C4C 
CONECT      O5C    2 C1C  C5C 
CONECT      O6C    2 C6C 6HOC 
CONECT      C1D    4 C2D  O5D  O1D  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 1H6D 2H6D 
CONECT      O1D    2 C1D 1HOD 
CONECT      O2D    2 C2D 2HOD 
CONECT      O3D    2 C3D 3HOD 
CONECT      O4D    2 C1C  C4D 
CONECT      O5D    2 C1D  C5D 
CONECT      O6D    2 C6D 6HOD 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     2HOA    1 O2A 
CONECT     3HOA    1 O3A 
CONECT     4HOA    1 O4A 
CONECT     6HOA    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     3H6B    1 C6B 
CONECT      HN4    1 N4B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
CONECT      H1C    1 C1C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     2HOC    1 O2C 
CONECT     3HOC    1 O3C 
CONECT     6HOC    1 O6C 
CONECT      H1D    1 C1D 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
CONECT      H4D    1 C4D 
CONECT      H5D    1 C5D 
CONECT     1H6D    1 C6D 
CONECT     2H6D    1 C6D 
CONECT     1HOD    1 O1D 
CONECT     2HOD    1 O2D 
CONECT     3HOD    1 O3D 
CONECT     6HOD    1 O6D 
END
HET    GAC             89
HETNAM     GAC DIHYDRO-ACARBOSE
FORMUL      GAC    C25 H45 N1 O18

RESIDUE   GAD     19
CONECT      C1     4 C2   O5  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   O5  
CONECT      C6     3 C5   O6A  O6B 
CONECT      O6A    1 C6  
CONECT      O6B    2 C6   H6B 
CONECT      O5     2 C1   C5  
xxCONECT      H6B    1 O6B 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    GAD             19
HETNAM     GAD 2,6-ANHYDRO-3-DEOXY-D-ERYTHRO-HEX-2-ENONIC ACID
FORMUL      GAD    C6 H8 O5

RESIDUE   GAF     23
CONECT      C1     4 C2   O5   O1  1H1C 
CONECT      C2     4 C1   F2   C3   H2  
CONECT      F2     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   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      O1     2 C1   H1  
CONECT     1H1C    1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HA     1 O3  
CONECT      H4     1 C4  
CONECT      HB     1 O4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT      H1     1 O1  
END
HET    GAF             23
HETSYN     GAF 2-DEOXY-2-FLUORO-GALACTOSE
HETNAM     GAF 2-DEOXY-2-FLUORO-ALPHA-D-LYXO-HEXOPYRANOSE
FORMUL      GAF    C6 H11 O5 F1

RESIDUE   GAG     12
CONECT      O20    2 C2   H20 
CONECT      C2     3 O20  N3   C1  
CONECT      C1     3 C2   COO  C5  
CONECT      COO    3 C1   O12  O11 
CONECT      O12    2 COO  H12 
CONECT      O11    1 COO 
CONECT      C5     3 C1   O4   H5  
CONECT      O4     2 C5   N3  
CONECT      N3     2 C2   O4  
xxCONECT      H12    1 O12 
CONECT      H5     1 C5  
CONECT      H20    1 O20 
END
HET    GAG             12
HETNAM     GAG 3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID
FORMUL      GAG    C4 H3 N1 O4

RESIDUE   GAH    116
CONECT      C1     4 C6  1H1  2H1   C2  
CONECT      C6     4 C1   C5   H6   C7  
CONECT      C7     4 C6  1H7  2H7   N8  
CONECT      N8     3 C7   HN8  C9  
CONECT      C9     3 N8   N11  N10 
CONECT      N11    2 C9   H11 
CONECT      N10    3 C9  1H10 2H10 
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C12  H3   C2  
CONECT      C12    3 C3   N14  O13 
CONECT      N14    3 C12  C15  H14 
CONECT      C15    4 N14  C17  H15  C16 
CONECT      C17    3 C15  N25  O24 
CONECT      N25    3 C17  C28  C26 
CONECT      C28    4 N25  C29  H28  C27 
CONECT      C29    3 C28  N31  O30 
CONECT      N31    3 C29  C32  H31 
CONECT      C32    4 N31  C33  H32  C41 
CONECT      C41    3 C32  O42  N43 
CONECT      N43    3 C41  H43  C44 
CONECT      C44    4 N43  H44  C45  C48 
CONECT      C48    4 C44 1H48 2H48  C49 
CONECT      C49    4 C48 1H49 2H49  C50 
CONECT      C50    4 C49 1H50 2H50  C51 
CONECT      C51    4 C50 1H51 2H51  N52 
CONECT      N52    3 C51  H52  C53 
CONECT      C53    3 N52  N55  N54 
CONECT      N55    2 C53  H55 
CONECT      N54    3 C53 1H54 2H54 
CONECT      C45    3 C44  O46  N47 
CONECT      N47    3 C45 1H47 2H47 
CONECT      O46    1 C45 
CONECT      O42    1 C41 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      O30    1 C29 
CONECT      C27    4 C28  C26 1H27 2H27 
CONECT      C26    4 N25  C27 1H26 2H26 
CONECT      O24    1 C17 
CONECT      C16    4 C15 1H16 2H16  C18 
CONECT      O13    1 C12 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C18    4 C16  H18  C23  C19 
CONECT      C23    4 C18 1H23 2H23  C22 
CONECT      C22    4 C23 1H22 2H22  C21 
CONECT      C21    4 C22 1H21 2H21  C20 
CONECT      C20    4 C21 1H20 2H20  C19 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C34    3 C33  C39  C35 
CONECT      C39    3 C34  C38  H39 
CONECT      C38    3 C39  C37  H38 
CONECT      C37    3 C38  O40  C36 
CONECT      O40    2 C37  H40 
CONECT      C36    3 C37  C35  H36 
CONECT      C35    3 C34  C36  H35 
CONECT      H40    1 O40 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H32    1 C32 
CONECT      H31    1 N31 
CONECT      H28    1 C28 
CONECT      H15    1 C15 
CONECT      H14    1 N14 
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT      H11    1 N11 
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H43    1 N43 
CONECT      H44    1 C44 
CONECT     1H47    1 N47 
CONECT     2H47    1 N47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H52    1 N52 
CONECT      H55    1 N55 
CONECT     1H54    1 N54 
CONECT     2H54    1 N54 
END
HET    GAH            116
HETSYN     GAH TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-
HETSYN   2 GAH CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-
HETSYN   3 GAH HOMOARGININAMIDE
HETNAM     GAH N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)
HETNAM   2 GAH CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-
HETNAM   3 GAH YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-
HETNAM   4 GAH LYSINAMIDE
FORMUL      GAH    C38 H61 N11 O6

RESIDUE   GAI      9
CONECT      C      3 N1   N2   N3  
CONECT      N1     2 C    HN1 
CONECT      N2     3 C   1HN2 2HN2 
CONECT      N3     3 C   1HN3 2HN3 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    GAI              9
HETNAM     GAI GUANIDINE
FORMUL      GAI    C1 H5 N3

RESIDUE   GAJ     33
CONECT      O2     1 S   
CONECT      S      4 O2   O1   N4   C1  
CONECT      O1     1 S   
CONECT      N4     2 S    C14 
CONECT      C14    3 N4   N    N3  
CONECT      N      3 C14  N1   H   
CONECT      N1     2 N    N2  
CONECT      N2     2 N1   N3  
CONECT      N3     3 C14  N2   H3  
CONECT      C1     3 S    C    C2  
CONECT      C      3 C1   C5   HA  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   HB  
CONECT      C4     3 C3   O7   C5  
CONECT      O7     2 C4   C6  
CONECT      C6     3 O7   C8   C12 
CONECT      C8     3 C6   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C6   C11  C13 
CONECT      C13    3 C12  C5   O   
CONECT      C5     3 C    C4   C13 
CONECT      O      1 C13 
CONECT      H      1 N   
CONECT      H3     1 N3  
CONECT      HA     1 C   
CONECT      H2     1 C2  
CONECT      HB     1 C3  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
END
HET    GAJ             33
HETSYN     GAJ N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-
HETSYN   2 GAJ XANTHENE-2-SULFONAMIDE
HETNAM     GAJ N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE
FORMUL      GAJ    C14 H9 N5 O4 S1

RESIDUE   GAL     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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    GAL             24
HETNAM     GAL D-GALACTOSE
FORMUL      GAL    C6 H12 O6

RESIDUE   GAM     22
CONECT      CB2    4 CA  1H2  2H2  3H2  
CONECT      CB1    4 CG   CA  1H1  2H1  
CONECT      CG     4 CB1  CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    2 CD   HO1 
CONECT      OE2    1 CD  
CONECT      C      3 O    OXT  CA  
CONECT      O      1 C   
CONECT      OXT    2 C    HOX 
CONECT      CA     4 CB2  CB1  C    N   
CONECT      N      3 CA  1HN  2HN  
CONECT     1H2     1 CB2 
CONECT     2H2     1 CB2 
CONECT     3H2     1 CB2 
CONECT     1H1     1 CB1 
CONECT     2H1     1 CB1 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HO1    1 OE1 
CONECT      HOX    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    GAM             22
HETNAM     GAM ALPHA-METHYL-L-GLUTAMIC ACID
FORMUL      GAM    C6 H11 N1 O4

RESIDUE   GAN     93
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3   C4   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     3 C2   O5   N6  
CONECT      O5     1 C4  
CONECT      N6     3 C4   C7   HN6 
CONECT      C7     4 N6   C8   C9   H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     3 C7   C10  C20 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    4 C10  C12  C19  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
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 C11  N22 1H19 2H19 
CONECT      C20    4 C9   C21 1H20 2H20 
CONECT      C21    4 C20  N22 1H21 2H21 
CONECT      N22    3 C19  C21  C23 
CONECT      C23    4 N22  C24  C25  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    3 C23  O26  N27 
CONECT      O26    1 C25 
CONECT      N27    3 C25  C28  HN7 
CONECT      C28    4 N27  C29  C32  H28 
CONECT      C29    4 C28  C30  C31  H29 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C32    3 C28  O33  N34 
CONECT      O33    1 C32 
CONECT      N34    3 C32  C35  HN4 
CONECT      C35    4 N34  C37  C40  H35 
CONECT      C37    4 C35  C38  C39  H37 
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT      C39    4 C37 1H39 2H39 3H39 
CONECT      C40    3 C35  O36  O41 
CONECT      O36    1 C40 
CONECT      O41    2 C40  C42 
CONECT      C42    4 O41 1H42 2H42 3H42 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HN6    1 N6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      HN7    1 N27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      HN4    1 N34 
CONECT      H35    1 C35 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
END
HET    GAN             93
HETNAM     GAN 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO
HETNAM   2 GAN -1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER
FORMUL      GAN    C32 H51 N5 O5

RESIDUE   GAO     38
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3T    1 O3* 
END
HET    GAO             38
HETNAM     GAO GUANINE ARABINOSE-5'-PHOSPHATE
FORMUL      GAO    C10 H14 N5 O8 P1

RESIDUE   GAP     44
CONECT      N      4 CA  1H   2H   3H   
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O    O3A 
CONECT      O      1 C   
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O3A    2 C    PA  
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      O5*    2 PA   C5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
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     1H      1 N   
CONECT     2H      1 N   
CONECT     3H      1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H61    1 N6  
CONECT      H62    1 N6  
CONECT      H2     1 C2  
END
HET    GAP             44
HETNAM     GAP GLYCYL-ADENOSINE-5'-PHOSPHATE
FORMUL      GAP    C12 H17 N6 O8 P1

RESIDUE   GAQ     14
CONECT      O5     1 C5  
CONECT      C5     2 O5   C4  
CONECT      C4     4 C5  1H4  2H4   C3  
CONECT      C3     4 C4  1H3  2H3   C2  
CONECT      C2     4 C3  1H2  2H2   C1  
CONECT      C1     3 C2   H1   O1  
CONECT      O1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
END
HET    GAQ             14
HETNAM     GAQ 5-HYDROXYPENTANAL
FORMUL      GAQ    C5 H7 O2

RESIDUE   GAR     31
CONECT      C1     4 C2   C5   O6   H1  
CONECT      O6     2 C1   HO6 
CONECT      C2     4 C1   C3   O8   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 1H10 2H10 
CONECT      O12    2 C10  P15 
CONECT      N19    3 C3   C21  H19 
CONECT      C21    3 N19  C23  O22 
CONECT      O22    1 C21 
CONECT      C23    4 C21  N24 1H23 2H23 
CONECT      N24    3 C23 1H24 2H24 
CONECT      P15    4 O12  O16  O17  O18 
CONECT      O16    1 P15 
CONECT      O17    1 P15 
CONECT      O18    1 P15 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H19    1 N19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
END
HET    GAR             31
HETNAM     GAR GLYCINAMIDE RIBONUCLEOTIDE
FORMUL      GAR    C7 H13 N2 O8 P1 2-

RESIDUE   GAS     49
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 C4   C6   H5  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     4 C6   N7   C1A  H7  
CONECT      N7     3 C7   C8   HN7 
CONECT      C1A    3 C7   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      C8     3 N7   N8   N11 
CONECT      N8     2 C8   C9  
CONECT      C9     4 N8   C10 1H9  2H9  
CONECT      C10    3 C9   O1   O2  
CONECT      O1     1 C10 
CONECT      O2     2 C10  HO2 
CONECT      N11    3 C8   C1B  HN1 
CONECT      C1B    3 N11  C6B  C2B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C7B 
CONECT      C7B    2 C4B  N7B 
CONECT      N7B    1 C7B 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  H6B 
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      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT      H6A    1 C6A 
CONECT      HN7    1 N7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT      HO2    1 O2  
CONECT      HN1    1 N11 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
END
HET    GAS             49
HETNAM     GAS N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC
HETNAM   2 GAS ACID
FORMUL      GAS    C23 H20 N4 O2

RESIDUE   GAT     36
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  1H6  2H6  
CONECT      C7     3 O1   C8   C12 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  N1  
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C7   C11  H12 
CONECT      N1     3 C10 1HN1 2HN1 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    GAT             36
HETSYN     GAT P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE
HETNAM     GAT 4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE
FORMUL      GAT    C12 H17 N1 O6

RESIDUE   GAU     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   HA   C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE2  OE1 
CONECT      OE2    2 CD   HE2 
CONECT      OE1    1 CD  
CONECT      C      4 CA  1HO  2HO   OXT 
CONECT      OXT    2 C    HXT 
xxCONECT      HE2    1 OE2 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HO     1 C   
CONECT     2HO     1 C   
CONECT      HXT    1 OXT 
END
HET    GAU             20
HETSYN     GAU L-GLUTAMOL
HETNAM     GAU (4S)-4-AMINO-5-HYDROXYPENTANOIC ACID
FORMUL      GAU    C5 H11 N1 O3

RESIDUE   GB       8
CONECT      P1     3 O1   O2   C1  
CONECT      O1     2 P1   HO1 
CONECT      O2     1 P1  
CONECT      C1     4 P1  1H   2H   3H   
xxCONECT      HO1    1 O1  
CONECT     1H      1 C1  
CONECT     2H      1 C1  
CONECT     3H      1 C1  
END
HET    GB               8
HETNAM     GB  METHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      GB     C1 H4 O2 P1

RESIDUE   GB1     38
CONECT      C15    3 C14  C10  H15 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C12  C10  H11 
CONECT      C10    3 C15  C11  C8  
CONECT      C8     4 C10  C9   N7   H8  
CONECT      C9     4 C8   O9  1H9  2H9  
CONECT      O9     2 C9   HO9 
CONECT      N7     3 C8   C6   HN7 
CONECT      C6     4 N7   C5  1H6  2H6  
CONECT      C5     4 C6   N1   C4   H5  
CONECT      N1     3 C5   C2   HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
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      HO9    1 O9  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
END
HET    GB1             38
HETNAM     GB1 (2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}
HETNAM   2 GB1 METHYL)PYRROLIDINE-3,4-DIOL
FORMUL      GB1    C13 H20 N2 O3

RESIDUE   GB2     38
CONECT      C8     4 C9   N7   C10  H8  
CONECT      N7     3 C8   C6   HN7 
CONECT      C6     4 N7   C5  1H6  2H6  
CONECT      C5     4 C6   N1   C4   H5  
CONECT      N1     3 C5   C2   HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
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      C15    3 C14  C10  H15 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C12  C10  H11 
CONECT      C10    3 C8   C15  C11 
CONECT      C9     4 C8   O9  1H9  2H9  
CONECT      O9     2 C9   HO9 
CONECT      HO9    1 O9  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
END
HET    GB2             38
HETNAM     GB2 (2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}
HETNAM   2 GB2 METHYL)PYRROLIDINE-3,4-DIOL
FORMUL      GB2    C13 H20 N2 O3

RESIDUE   GB3     41
CONECT      C15    3 C14  C10  H15 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C12  C10  H11 
CONECT      C10    3 C15  C11  C8  
CONECT      C8     4 C10  N7   C9   H8  
CONECT      C9     4 C8   O9  1H9  2H9  
CONECT      O9     2 C9   HO9 
CONECT      N7     3 C8   C6   HN7 
CONECT      C6     4 N7   C5  1H6  2H6  
CONECT      C5     4 C6   N1   C4   H5  
CONECT      N1     3 C5   C2   HN1 
CONECT      C2     4 N1   C21  C3   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C5   C3   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C21    4 C2  1H21 2H21 3H21 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
END
HET    GB3             41
HETNAM     GB3 (2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}
HETNAM   2 GB3 METHYL)-5-METHYLPYRROLIDINE-3,4-DIOL
FORMUL      GB3    C14 H22 N2 O3

RESIDUE   GB4     21
CONECT      O12    1 C11 
CONECT      C11    3 O12  C10  N13 
CONECT      N13    3 C11  O14 HN13 
CONECT      O14    2 N13 HO14 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  C1   H9  
CONECT      C1     3 C9   C6   C2  
CONECT      C6     3 C1  CL8   C5  
CONECT     CL8     1 C6  
CONECT      C5     3 C6   C4   H5  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C5   C3  CL7  
CONECT     CL7     1 C4  
CONECT     HN13    1 N13 
CONECT     HO14    1 O14 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    GB4             21
HETSYN     GB4 2,4-DICHLOROCINNAMYLHYDROXAMATE
HETNAM     GB4 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE
FORMUL      GB4    C9 H7 N1 O2 CL2

RESIDUE   GB5     21
CONECT      O12    1 C11 
CONECT      C11    3 O12  C10  N13 
CONECT      N13    3 C11  O14 HN13 
CONECT      O14    2 N13 HO14 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  C1   H9  
CONECT      C1     3 C9   C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5  CL1  
CONECT     CL1     1 C4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT     HN13    1 N13 
CONECT     HO14    1 O14 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    GB5             21
HETSYN     GB5 4-CHLOROCINNAMYLHYDROXAMATE
HETNAM     GB5 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE
FORMUL      GB5    C9 H8 N1 O2 CL1

RESIDUE   GBC     21
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C2   C4   N3   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     3 C1   O1   O2  
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      O1     1 C7  
CONECT      O2     2 C7   HO2 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
xxCONECT      HO2    1 O2  
END
HET    GBC             21
HETNAM     GBC GABACULINE
FORMUL      GBC    C7 H11 N1 O2

RESIDUE   GBD     11
CONECT      O13    2 C1   H13 
CONECT      C1     3 O13  O11  C3  
CONECT      O11    1 C1  
CONECT      C3     3 C1   N2   C4  
CONECT      N2     2 C3   S1  
CONECT      S1     2 N2   N5  
CONECT      C4     3 C3   N5   O4  
CONECT      O4     2 C4   HO4 
CONECT      N5     2 S1   C4  
CONECT      H13    1 O13 
CONECT      HO4    1 O4  
END
HET    GBD             11
HETNAM     GBD 4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID
FORMUL      GBD    C3 H2 N2 O3 S1

RESIDUE   GBI     50
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HO1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  C'  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   HO3 
CONECT      C'     4 SG2  C1' 1H'  2H'  
CONECT      C1'    3 C'   C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  I3' 
CONECT      I3'    1 C3' 
CONECT      C4'    3 C3'  C5'  H4' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
xxCONECT      HO1    1 O12 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO3    1 O32 
CONECT     1H'     1 C'  
CONECT     2H'     1 C'  
CONECT      H2'    1 C2' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    GBI             50
HETNAM     GBI S-(3-IODOBENZYL)GLUTATHIONE
FORMUL      GBI    C17 H22 N3 O6 I1 S1

RESIDUE   GBL     12
CONECT      CA     4 C    CB  1HAC 2HAC 
CONECT      C      3 CA   O    OD  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   OD  1HGC 2HGC 
CONECT      OD     2 C    CG  
CONECT     1HAC    1 CA  
CONECT     2HAC    1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
END
HET    GBL             12
HETSYN     GBL DIHYDROFURAN-2(3H)-ONE
HETNAM     GBL GAMMA-BUTYROLACTONE
FORMUL      GBL    C4 H6 O2

RESIDUE   GBN     29
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C1R 1H2  2H2  
CONECT      C3     4 C   1H3  2H3   C1R 
CONECT      C1R    4 C2   C3   C6R  C2R 
CONECT      C2R    4 C1R  C3R 1H2R 2H2R 
CONECT      C3R    4 C2R  C4R 1H3R 2H3R 
CONECT      C4R    4 C3R  C5R 1H4R 2H4R 
CONECT      C5R    4 C4R  C6R 1H5R 2H5R 
CONECT      C6R    4 C1R  C5R 1H6R 2H6R 
CONECT      C      3 C3   OA   OB  
CONECT      OA     2 C    HOA 
CONECT      OB     1 C   
xxCONECT      HOA    1 OA  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H6R    1 C6R 
CONECT     2H6R    1 C6R 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
CONECT     1H4R    1 C4R 
CONECT     2H4R    1 C4R 
CONECT     1H3R    1 C3R 
CONECT     2H3R    1 C3R 
CONECT     1H2R    1 C2R 
CONECT     2H2R    1 C2R 
END
HET    GBN             29
HETSYN     GBN GABAPENTIN
HETNAM     GBN [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID
FORMUL      GBN    C9 H17 N1 O2

RESIDUE   GBP     54
CONECT      C      3 OT1  OT2  CA  
CONECT      OT1    2 C   1HOT 
CONECT      OT2    1 C   
CONECT      N      3 CA  1NH1 2NH1 
CONECT      CA     4 C    N    CB  1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CB2    4 SG2  CA2 1HB2 2HB2 
CONECT      SG2    2 CB2  CD2 
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE   N2  
CONECT      OE     1 CD  
CONECT      N2     3 CD   CA2 1HN2 
CONECT      CA2    4 CB2  N2   C2   HA2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3  1HO3 
CONECT      NE2    3 OF2  CD2  CG2 
CONECT      OF2    2 NE2 HOF2 
CONECT      CD2    4 SG2  NE2  OZ1  HD2 
CONECT      OZ1    2 CD2 HOZ1 
CONECT      CG2    3 NE2  CL1  CL2 
CONECT      CL1    3 CG2  CM1  HL1 
CONECT      CL2    3 CG2  CM2  HL2 
CONECT      CM1    3 CL1  CZ   HM1 
CONECT      CM2    3 CL2  CZ   HM2 
CONECT      CZ     3 CM1  CM2 BR   
CONECT     BR      1 CZ  
CONECT      HM1    1 CM1 
CONECT      HM2    1 CM2 
CONECT      HL1    1 CL1 
CONECT      HL2    1 CL2 
CONECT     HOF2    1 OF2 
CONECT     HOZ1    1 OZ1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HN2    1 N2  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     1NH1    1 N   
CONECT     2NH1    1 N   
CONECT     1HOT    1 OT1 
CONECT     1HO3    1 O32 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HN3    1 N3  
CONECT      HD2    1 CD2 
CONECT      HA2    1 CA2 
END
HET    GBP             54
HETNAM     GBP S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE
FORMUL      GBP    C17 H23 N4 O8 BR1 S1

RESIDUE   GBS     22
CONECT      CD     3 OD   C1   OXT 
CONECT      OD     1 CD  
CONECT      C1     3 CD   C21  C22 
CONECT      C21    3 C1   C31  H21 
CONECT      C22    3 C1   C32  H22 
CONECT      C31    3 C21  C4   H31 
CONECT      C32    3 C22  C4   H32 
CONECT      C4     3 C31  C32  NE  
CONECT      NE     3 C4   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    2 CZ   HH2 
CONECT      OXT    2 CD   HXT 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      HE     1 NE  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT      HH2    1 NH2 
CONECT      HXT    1 OXT 
END
HET    GBS             22
HETNAM     GBS 4-GUANIDINOBENZOIC ACID
FORMUL      GBS    C8 H9 N3 O2

RESIDUE   GBX     70
CONECT      O2     1 C2  
CONECT      C1     3 CA1  O11  O12 
CONECT      C2     3 O2   N3   CA2 
CONECT      C3     3 CA3  O31  O32 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      C7     3 O7   C8   C2' 
CONECT      N2     3 CD1  CA2  HN2 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA1    4 C1   N1   CB1  HA1 
CONECT      O11    1 C1  
CONECT      O12    2 C1   H12 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 N2   CG1  OE1 
CONECT      OE1    1 CD1 
CONECT      CA2    4 C2   N2   CB2  HA2 
CONECT      CB2    4 CA2  SG2 1HB2 2HB2 
CONECT      SG2    2 CB2  C10 
CONECT      CA3    4 C3   N3  1HA3 2HA3 
CONECT      O31    1 C3  
CONECT      O32    2 C3   H32 
CONECT      O7     1 C7  
CONECT      C8     3 C7   O8   C9  
CONECT      O8     1 C8  
CONECT      C9     4 C8   O9   C10  H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 SG2  C9   C3'  H10 
CONECT      C1'    3 C2'  C11  H1' 
CONECT      C2'    3 C7   C1'  C3' 
CONECT      C3'    3 C10  C2'  C13 
CONECT      C4'    3 C5'  C13  H4' 
CONECT      C5'    3 C4'  C16  H5' 
CONECT      C6'    3 C7'  C16  H6' 
CONECT      C7'    3 C6'  C8'  H7' 
CONECT      C8'    3 C7'  C18  H8' 
CONECT      C9'    3 C9A  C18  H9' 
CONECT      C9A    3 C9'  C11  H9A 
CONECT      C11    3 C1'  C9A  C12 
CONECT      C12    3 C11  C13  C17 
CONECT      C13    3 C3'  C4'  C12 
CONECT      C16    3 C5'  C6'  C17 
CONECT      C17    3 C12  C16  C18 
CONECT      C18    3 C8'  C9'  C17 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HA1    1 CA1 
xxCONECT      H12    1 O12 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      H32    1 O32 
CONECT      H9     1 C9  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT      H1'    1 C1' 
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      H9A    1 C9A 
END
HET    GBX             70
HETSYN     GBX GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE
HETNAM     GBX 2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,
HETNAM   2 GBX 8-DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-
HETNAM   3 GBX YLSULFANYL)-ETHYLCARBAMOYL]-BUTYRIC ACID
FORMUL      GBX    C30 H27 N3 O9 S1

RESIDUE   GC4     22
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  1H4  2H4  
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   HOB 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O1     2 C1   HO1 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
xxCONECT      HOB    1 O6B 
END
HET    GC4             22
HETNAM     GC4 4-DEOXY-D-GLUCURONIC ACID
FORMUL      GC4    C6 H10 O6

RESIDUE   GC7     34
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     4 N8   NH1  NH2  H9  
CONECT      NH1    3 C9  1HH1 2HH1 
CONECT      NH2    3 C9  1HH2 2HH2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT      H9     1 C9  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
END
HET    GC7             34
HETNAM     GC7 1-GUANIDINIUM-7-AMINOHEPTANE
FORMUL      GC7    C8 H22 N4

RESIDUE   GCA     50
CONECT      C1     3 C2   C6   CG  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4   CP  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6   CQ  
CONECT      C6     3 C1   C5  1H6  
CONECT      CP     4 C3  1HP  2HP  3HP  
CONECT      CQ     4 C5  1HQ  2HQ  3HQ  
CONECT      CG     4 C1   C7  1HG  2HG  
CONECT      C7     3 CG   C12  N8  
CONECT      C12    3 C7   CF   C11 
CONECT      CF     4 C12  CH   CI  1HF  
CONECT      CH     4 CF  1HH  2HH  3HH  
CONECT      CI     4 CF  1HI  2HI  3HI  
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  1HN  
CONECT      CA     4 N8   OB  1HA  2HA  
CONECT      OB     2 CA   CC  
CONECT      CC     4 OB   CD  1HC  2HC  
CONECT      CD     4 CC  1HD  2HD  3HD  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1H6     1 C6  
CONECT     1HQ     1 CQ  
CONECT     2HQ     1 CQ  
CONECT     3HQ     1 CQ  
CONECT     1H4     1 C4  
CONECT     1HP     1 CP  
CONECT     2HP     1 CP  
CONECT     3HP     1 CP  
CONECT     1H2     1 C2  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT     3HI     1 CI  
CONECT     1HF     1 CF  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
CONECT     1HN     1 N10 
END
HET    GCA             50
HETSYN     GCA GCA-186
HETNAM     GCA 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-
HETNAM   2 GCA ISOPROPYLURACIL
FORMUL      GCA    C19 H26 N2 O3

RESIDUE   GCD     21
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   O5  
CONECT      C6     3 C5   O6A  O6B 
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      O6A    1 C6  
CONECT      O6B    2 C6   HOB 
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      HO4    1 O4  
xxCONECT      HOB    1 O6B 
END
HET    GCD             21
HETNAM     GCD 4,5-DEHYDRO-D-GLUCURONIC ACID
FORMUL      GCD    C6 H8 O7

RESIDUE   GCG     97
CONECT      C1     3 O11  O21  CA1 
CONECT      CA1    4 C1   CB1  N1   HA1 
CONECT      O11    2 C1  HO11 
CONECT      O21    1 C1  
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  OD1  N2  
CONECT      OD1    1 CD1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  HG2 
CONECT      N3     3 C2   CA3  H3  
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   N1S 
CONECT      O3     1 C3  
CONECT      N1S    3 C3   C2S 1HNS 
CONECT      C2S    4 N1S  C3S 1H2S 2H2S 
CONECT      C3S    4 C2S  C4S 1H3S 2H3S 
CONECT      C4S    4 C3S  C5S 1H4S 2H4S 
CONECT      C5S    4 C4S  N6S 1H5S 2H5S 
CONECT      C7S    4 N6S  C8S 1H7S 2H7S 
CONECT      N6S    3 C5S  C7S 6HNS 
CONECT      C8S    4 C7S  C9S 1H8S 2H8S 
CONECT      C9S    4 C8S N10S 1H9S 2H9S 
CONECT     N10S    3 C9S  C5  H10S 
CONECT      C5     3N10S  CA5  O5  
CONECT      N5     3 CA5  H5   C6  
CONECT      CA5    4 C5   N5  1HA5 2HA5 
CONECT      O5     1 C5  
CONECT      C6     3 N5   CA6  O6  
CONECT      N6     3 CA6  H6   CD7 
CONECT      CA6    4 C6   N6   CB6  HA6 
CONECT      O6     1 C6  
CONECT      CB6    4 CA6  SG6 1HB6 2HB6 
CONECT      SG6    2 CB6  HG6 
CONECT      CD7    3 N6   CG7  OD7 
CONECT      C7     3 O17  O27  CA7 
CONECT      CA7    4 C7   CB7  N7   HA7 
CONECT      O17    2 C7  HO17 
CONECT      O27    1 C7  
CONECT      CB7    4 CA7  CG7 1HB7 2HB7 
CONECT      N7     3 CA7 1HN7 2HN7 
CONECT      CG7    4 CD7  CB7 1HG7 2HG7 
CONECT      OD7    1 CD7 
CONECT      HA1    1 CA1 
CONECT     HO11    1 O11 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      H2     1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HG2    1 SG2 
CONECT      H3     1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HNS    1 N1S 
CONECT     1H2S    1 C2S 
CONECT     2H2S    1 C2S 
CONECT     1H3S    1 C3S 
CONECT     2H3S    1 C3S 
CONECT     1H4S    1 C4S 
CONECT     2H4S    1 C4S 
CONECT     1H5S    1 C5S 
CONECT     2H5S    1 C5S 
CONECT     6HNS    1 N6S 
CONECT     1H7S    1 C7S 
CONECT     2H7S    1 C7S 
CONECT     1H8S    1 C8S 
CONECT     2H8S    1 C8S 
CONECT     1H9S    1 C9S 
CONECT     2H9S    1 C9S 
CONECT     H10S    1N10S 
CONECT      H5     1 N5  
CONECT     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
CONECT      H6     1 N6  
CONECT      HA6    1 CA6 
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT      HG6    1 SG6 
CONECT      HA7    1 CA7 
CONECT     HO17    1 O17 
CONECT     1HB7    1 CB7 
CONECT     2HB7    1 CB7 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1HG7    1 CG7 
CONECT     2HG7    1 CG7 
END
HET    GCG             97
HETSYN     GCG TRYPANOTHIONE
HETNAM     GCG BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE
FORMUL      GCG    C27 H49 N9 O10 S2

RESIDUE   GCH     76
CONECT      C      4 O    C1   C5   H12 
CONECT      O      2 C    H1  
CONECT      C1     4 C    C2   H10  H11 
CONECT      C2     4 C1   C3   H9   C7  
CONECT      C3     4 C2   C4   C6   C10 
CONECT      C4     4 C3   C5   H4   H5  
CONECT      C5     4 C    C4   H2   H3  
CONECT      C6     4 C3   H6   H7   H8  
CONECT      C7     4 C2   C8   H17  H18 
CONECT      C8     4 C7   O1   C9   H16 
CONECT      O1     2 C8   H13 
CONECT      C9     4 C8   C10  H15  C14 
CONECT      C10    4 C3   C9   H14  C11 
CONECT      C11    4 C10  C12  H41  H42 
CONECT      C12    4 C11  C13  O3   H40 
CONECT      C13    4 C12  C14  C17  C23 
CONECT      C14    4 C9   C13  C15  H35 
CONECT      C15    4 C14  C16  H33  H34 
CONECT      C16    4 C15  C17  H31  H32 
CONECT      C17    4 C13  C16  C18  H30 
CONECT      C18    4 C17  C19  C20  H29 
CONECT      C19    4 C18  H19  H20  H21 
CONECT      C20    4 C18  C21  H27  H28 
CONECT      C21    4 C20  C22  H25  H26 
CONECT      C22    3 C21  N    O2  
CONECT      N      3 C22  CA   H24 
CONECT      CA     4 N    H22  H23  C24 
CONECT      O2     1 C22 
CONECT      C23    4 C13  H36  H37  H38 
CONECT      O3     2 C12  H39 
CONECT      C24    3 CA   O4   O5  
CONECT      O4     2 C24  H43 
CONECT      O5     1 C24 
CONECT      H1     1 O   
CONECT      H2     1 C5  
CONECT      H3     1 C5  
CONECT      H4     1 C4  
CONECT      H5     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C6  
CONECT      H8     1 C6  
CONECT      H9     1 C2  
CONECT      H10    1 C1  
CONECT      H11    1 C1  
CONECT      H12    1 C   
CONECT      H13    1 O1  
CONECT      H14    1 C10 
CONECT      H15    1 C9  
CONECT      H16    1 C8  
CONECT      H17    1 C7  
CONECT      H18    1 C7  
CONECT      H19    1 C19 
CONECT      H20    1 C19 
CONECT      H21    1 C19 
CONECT      H22    1 CA  
CONECT      H23    1 CA  
CONECT      H24    1 N   
CONECT      H25    1 C21 
CONECT      H26    1 C21 
CONECT      H27    1 C20 
CONECT      H28    1 C20 
CONECT      H29    1 C18 
CONECT      H30    1 C17 
CONECT      H31    1 C16 
CONECT      H32    1 C16 
CONECT      H33    1 C15 
CONECT      H34    1 C15 
CONECT      H35    1 C14 
CONECT      H36    1 C23 
CONECT      H37    1 C23 
CONECT      H38    1 C23 
CONECT      H39    1 O3  
CONECT      H40    1 C12 
CONECT      H41    1 C11 
CONECT      H42    1 C11 
xxCONECT      H43    1 O4  
END
HET    GCH             76
HETSYN     GCH N-CHOLYLGLYCINE
HETNAM     GCH GLYCOCHOLIC ACID
FORMUL      GCH    C26 H43 N1 O6

RESIDUE   GCK     58
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N1     3 C6   C2   C1* 
CONECT      C6     3 N1   H6   C5  
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   H4   C14 
CONECT      C5     3 C6   C4   O8  
CONECT      O8     2 C5   C9  
CONECT      C9     3 O8   C10  C14 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  C14  O15 
CONECT      C14    3 N4   C9   C13 
CONECT      O15    2 C13  C16 
CONECT      C16    4 O15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  N18 
CONECT      N18    3 C17  H18  C19 
CONECT      C19    3 N18  N20  N21 
CONECT      N20    3 C19 1H20 2H20 
CONECT      N21    3 C19 1H21 2H21 
CONECT      C2*    41H2* 2H2*  C1*  C3* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H6     1 C6  
CONECT      H4     1 N4  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 N18 
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H3T    1 O3* 
END
HET    GCK             58
HETNAM     GCK PHOSPHORIC ACID 9-(2-GUANIDINOETHOXY-3-(2-DEOXY-BETA-D
HETNAM   2 GCK -ERYTHROPENTOFURANOSYL))-3H-PYRIMIDO-[5,4-B][1,4]-
HETNAM   3 GCK BENZOOXAZIN-2-ONE]-5'-ESTER
FORMUL      GCK    C18 H24 N6 O9 P1 1+

RESIDUE   GCL     46
CONECT      C1     4 C2   C1' 1H1  2H1  
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  1H5  2H5  
CONECT      C6     4 C5   C7   C8   H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C1'    4 C1   C2'  C6'  H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C1'  C5' 1H6' 2H6' 
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    GCL             46
HETNAM     GCL 1-CYCLOHEXYL-2-AMINO-3,4-DIHYDROXY-6-METHYLHEPTANE
FORMUL      GCL    C14 H29 N1 O2

RESIDUE   GCM     11
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   CM   O   
CONECT      O      1 C   
CONECT      CM     3 C   1HM  2HM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
END
HET    GCM             11
HETNAM     GCM GLYCYLMETHYLENE GROUP
FORMUL      GCM    C3 H6 N1 O1

RESIDUE   GCN     24
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      O1     2 C1   HO1 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    GCN             24
HETNAM     GCN 3-DEOXY-D-GLUCOSAMINE
FORMUL      GCN    C6 H13 N1 O4

RESIDUE   GCO     25
CONECT      C1     3 C2   O11  O12 
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  1H6  2H6  
CONECT      O11    1 C1  
CONECT      O12    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   HO6 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      HO1    1 O12 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    GCO             25
HETNAM     GCO GLUCONIC ACID
FORMUL      GCO    C6 H12 O7

RESIDUE   GCP     50
CONECT      PG     4 O1G  O2G  O3G  C3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      C3B    4 PG   PB  1H3B 2H3B 
CONECT      PB     4 C3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
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     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    GCP             50
HETNAM     GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
FORMUL      GCP    C11 H18 N5 O13 P3

RESIDUE   GCQ     39
CONECT      O3B    2 PB   H3B 
CONECT      PB     4 O3B  O3A  O1B  O2B 
CONECT      O1B    2 PB   H1B 
CONECT      O2B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O5*  O1A  O2A 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT      C2*    4 C3*  C1*  F1   F2  
CONECT      F1     1 C2* 
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  1HN4 2HN4 
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      F2     1 C2* 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H1A    1 O1A 
xxCONECT      H3B    1 O3B 
xxCONECT      H1B    1 O1B 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
END
HET    GCQ             39
HETSYN     GCQ ((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4-
HETSYN   2 GCQ DIFLUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL
HETSYN   3 GCQ TRIHYDROGEN DIPHOSPHATE
HETNAM     GCQ GEMCITABINE DIPHOSPHATE
FORMUL      GCQ    C9 H13 N3 O10 F2 P2

RESIDUE   GCR     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  1H14 2H14 
CONECT      C16    4 C7   C24  N4   H16 
CONECT      C17    4 C8   N9  1H17 2H17 
CONECT      C18    4 C10  C25 1H18 2H18 
CONECT      C21    4 C13  C27 1H21 2H21 
CONECT      C24    4 C16  C29 1H24 2H24 
CONECT      C25    4 C18  C30 1H25 2H25 
CONECT      C27    4 C21  C32 1H27 2H27 
CONECT      C29    4 C24  C34 1H29 2H29 
CONECT      C30    4 C25  N5  1H30 2H30 
CONECT      C32    4 C27  N6  1H32 2H32 
CONECT      C34    4 C29  N8  1H34 2H34 
CONECT      C35    4 C6  1H35 2H35 3H35 
CONECT      C36    4 C3  1H36 2H36 3H36 
CONECT      C37    4 C9  1H37 2H37 3H37 
CONECT      C38    4 C11  O18 1H38 2H38 
CONECT     GA      6 O3   O6   O8   O10  O11  O14 
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  GA   
CONECT      O4     1 C4  
CONECT      O5     1 C5  
CONECT      O6     2 C6  GA   
CONECT      O7     1 C7  
CONECT      O8     2 C9  GA   
CONECT      O10    2GA    N5  
CONECT      O11    2GA    N6  
CONECT      O14    2GA    N8  
CONECT      O17    1 C8  
CONECT      O18    2 C38  H18 
CONECT      H10    1 C10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H11    1 C11 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H18    1 O18 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN4    1 N4  
CONECT      HN7    1 N7  
CONECT      HN9    1 N9  
END
HET    GCR             95
HETNAM     GCR GALLICHROME
FORMUL      GCR    C28 H44 N9 O13 GA1

RESIDUE   GCS     25
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      C3     4 C2   C4   O3  1H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      O1     2 C1   HO1 
CONECT      O3     2 C3  2H3  
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H3     1 C3  
CONECT     2H3     1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    GCS             25
HETSYN     GCS 2-AMINO-2-DEOXY-D-GLUCOSE
HETNAM     GCS D-GLUCOSAMINE
FORMUL      GCS    C6 H13 N1 O5

RESIDUE   GCT     21
CONECT      C1     4 C2   O5  1HC1 2HC1 
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   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6   O5   HC5 
CONECT      C6     3 C5   O6A  O6B 
CONECT      O6A    1 C6  
CONECT      O6B    2 C6   HO6 
CONECT      O5     2 C1   C5  
CONECT      HO3    1 O3  
CONECT      HO2    1 O2  
xxCONECT      HO6    1 O6B 
CONECT      HC5    1 C5  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
END
HET    GCT             21
HETNAM     GCT 4,5-DIHYDROXY-TETRAHYDRO-PYRAN-2-CARBOXYLIC ACID
FORMUL      GCT    C6 H10 O5

RESIDUE   GCU     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   O6A  O6B 
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      O6A    1 C6  
CONECT      O6B    2 C6   HOB 
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  
xxCONECT      HOB    1 O6B 
END
HET    GCU             23
HETNAM     GCU D-GLUCURONIC ACID
FORMUL      GCU    C6 H10 O7

RESIDUE   GCV     26
CONECT      C7     4 O4  1H7  2H7  3H7  
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   O6A  O6B 
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C7   C4  
CONECT      O5     2 C1   C5  
CONECT      O6A    1 C6  
CONECT      O6B    2 C6   HOB 
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      H5     1 C5  
xxCONECT      HOB    1 O6B 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    GCV             26
HETNAM     GCV 4-O-METHYL-ALPHA-D-GLUCURONIC ACID
FORMUL      GCV    C7 H12 O7

RESIDUE   GCW     26
CONECT      O1     2 C1   HO1 
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     3 C5   O6A  O6B 
CONECT      C7     4 O4  1H7  2H7  3H7  
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   C7  
CONECT      O5     2 C1   C5  
CONECT      O6A    1 C6  
CONECT      O6B    2 C6   HOB 
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      H5     1 C5  
xxCONECT      HOB    1 O6B 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    GCW             26
HETNAM     GCW 4-O-METHYL-BETA-D-GLUCURONIC ACID
FORMUL      GCW    C7 H12 O7

RESIDUE   GD       1
CONECT     GD      0
END
HET    GD               1
HETNAM     GD  GADOLINIUM ATOM
FORMUL      GD     GD1

RESIDUE   GD3      1
CONECT     GD      0
END
HET    GD3              1
HETNAM     GD3 GADOLINIUM ION
FORMUL      GD3    GD1 3+

RESIDUE   GD7     27
CONECT      C1     4 C6  1H1  2H1  3H1  
CONECT      C2     4 C6  1H2  2H2  3H2  
CONECT      C3     4 C6  1H3  2H3  3H3  
CONECT      C4     4 C5  1H4  2H4  3H4  
CONECT      C5     4 C4   C6   OH   H5  
CONECT      C6     4 C1   C2   C3   C5  
CONECT      C7     4 P1  1H7  2H7  3H7  
CONECT      OH     2 C5   P1  
CONECT      P1     4 C7   OH   O11  HP1 
CONECT      O11    1 P1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HP1    1 P1  
END
HET    GD7             27
HETNAM     GD7 (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE
FORMUL      GD7    C7 H17 O2 P1

RESIDUE   GDA     25
CONECT      C1     4 C2   O5  HA_1  O1  
CONECT      C2     4 C1   O2   C3   HA  
CONECT      C3     4 C2   O3   C4   HB  
CONECT      C4     4 C3   N4   C5   HC  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      N4     3 C4  1H4N 2H4N 
CONECT      O2     2 C2   H2  
CONECT      O3     2 C3   H3  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      O1     2 C1   H1  
CONECT      HA     1 C2  
CONECT      H2     1 O2  
CONECT      HB     1 C3  
CONECT      H3     1 O3  
CONECT      HC     1 C4  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT      H1     1 O1  
CONECT     HA_1    1 C1  
END
HET    GDA             25
HETNAM     GDA 4-DEOXY-4-AMINO-BETA-D-GLUCOSE
FORMUL      GDA    C6 H13 N1 O5

RESIDUE   GDB     51
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  C1' 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   HO3 
CONECT      C1'    3 SG2  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'  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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
xxCONECT      HO2    1 O12 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO3    1 O32 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    GDB             51
HETNAM     GDB 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE
FORMUL      GDB    C16 H19 N5 O10 S1

RESIDUE   GDC     64
CONECT      O3P    2 P    H3P 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P    P1  
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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      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  1H2N 2H2N 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C1     4 C2A  O1   O5   HC  
CONECT      C2A    4 C1   C3   O2   H2A 
CONECT      C3     4 C2A  C4A  O3   H3  
CONECT      C4A    4 C3   C5A  O4   H4A 
CONECT      C5A    4 C4A  C6A  O5   H5A 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
CONECT      O1     2 C1   P1  
CONECT      O2     2 C2A  H2  
CONECT      O3     2 C3   HD  
CONECT      O4     2 C4A  H4  
CONECT      O5     2 C1   C5A 
CONECT      O6A    2 C6A  H6A 
CONECT      P1     4 O2P  O1  AO1P AO2P 
CONECT     AO1P    2 P1  H1PA 
CONECT     AO2P    1 P1  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      H1     1 N1  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      HC     1 C1  
CONECT      H2A    1 C2A 
CONECT      H3     1 C3  
CONECT      H2     1 O2  
CONECT      H4A    1 C4A 
CONECT      HD     1 O3  
CONECT      H5A    1 C5A 
CONECT      H4     1 O4  
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H6A    1 O6A 
xxCONECT      H3P    1 O3P 
CONECT     H1PA    1AO1P 
END
HET    GDC             64
HETNAM     GDC GUANOSINE-5'-DIPHOSPHATE-BETA-L-GALACTOSE
FORMUL      GDC    C16 H25 N5 O16 P2

RESIDUE   GDD     64
CONECT      N2     3 C2  2H2N 1H2N 
CONECT      C2     3 N2   N1   N3  
CONECT      N1     3 C2   C6   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   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*  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*  O5* 2H5* 1H5* 
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  O2B  O3B  O1B 
CONECT      O2B    2 PB  HO2B 
CONECT      O3B    1 PB  
CONECT      O1B    2 PB   C11 
CONECT      C11    4 O1B  O51  C21  H11 
CONECT      O51    2 C11  C51 
CONECT      C51    4 O51  C61  C41  H51 
CONECT      C61    4 C51  O6A 2H61 1H61 
CONECT      O6A    2 C61  H6A 
CONECT      C21    4 C11  O21  C31  H21 
CONECT      O21    2 C21  HC  
CONECT      C31    4 C21  O31  C41  H31 
CONECT      O31    2 C31  HD  
CONECT      C41    4 C51  C31  O41  H41 
CONECT      O41    2 C41  HE  
CONECT     HO2A    1 O2A 
CONECT     HO2B    1 O2B 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H1     1 N1  
CONECT      H8     1 C8  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H11    1 C11 
CONECT      H21    1 C21 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT      H41    1 C41 
CONECT      H6A    1 O6A 
CONECT      HC     1 O21 
CONECT      H31    1 C31 
CONECT      HD     1 O31 
CONECT      HE     1 O41 
END
HET    GDD             64
HETNAM     GDD GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE
FORMUL      GDD    C16 H25 N5 O16 P2

RESIDUE   GDL     28
CONECT      C1     3 O1   C2   O5  
CONECT      C2     4 C1   N1   C3   H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   H4   C5  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      C7     3 C8   O7   N1  
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
CONECT      N1     3 C2   C7   HB  
CONECT      O1     1 C1  
CONECT      O3     2 C3   HC  
CONECT      O4     2 C4   HD  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      O7     1 C7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H2     1 C2  
CONECT      HB     1 N1  
CONECT      H3     1 C3  
CONECT      HC     1 O3  
CONECT      HD     1 O4  
CONECT      H6     1 O6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
END
HET    GDL             28
HETNAM     GDL 2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE
FORMUL      GDL    C8 H13 N1 O6

RESIDUE   GDM     80
CONECT      O1     1 C1  
CONECT      O2     2 C6   C23 
CONECT      O3     2 C7   C24 
CONECT      O4     1 C24 
CONECT      O5     2 C11  HO5 
CONECT      O6     2 C12  C27 
CONECT      O7     2 C17  C29 
CONECT      O8     1 C18 
CONECT      O9     1 C21 
CONECT      N1     3 C1   C20  HN1 
CONECT      N2     3 C24 1HN2 2HN2 
CONECT      C1     3 O1   N1   C2  
CONECT      C2     3 C1   C3   C22 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     4 O2   C5   C7   H6  
CONECT      C7     4 O3   C6   C8   H7  
CONECT      C8     3 C7   C9   C25 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    4 C9   C11  C26  H10 
CONECT      C11    4 O5   C10  C12  H11 
CONECT      C12    4 O6   C11  C13  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15  C28  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  C17  C21 
CONECT      C17    3 O7   C16  C18 
CONECT      C18    3 O8   C17  C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 N1   C19  C21 
CONECT      C21    3 O9   C16  C20 
CONECT      C22    4 C2  1H22 2H22 3H22 
CONECT      C23    4 O2  1H23 2H23 3H23 
CONECT      C24    3 O3   O4   N2  
CONECT      C25    4 C8  1H25 2H25 3H25 
CONECT      C26    4 C10 1H26 2H26 3H26 
CONECT      C27    4 O6  1H27 2H27 3H27 
CONECT      C28    4 C14 1H28 2H28 3H28 
CONECT      C29    4 O7  1H29 2H29 3H29 
CONECT      HO5    1 O5  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
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      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
END
HET    GDM             80
HETNAM     GDM GELDANAMYCIN
FORMUL      GDM    C29 H40 N2 O9

RESIDUE   GDN     51
CONECT      N1     3 CA1 1HN  2HN  
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 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  C1' 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   H32 
CONECT      C1'    3 SG2  C2'  C6' 
CONECT      C2'    3 C1'  C3'  N2' 
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      N2'    3 C2'  O2A  O2B 
CONECT      O2A    1 N2' 
CONECT      O2B    1 N2' 
CONECT      N4'    3 C4'  O4A  O4B 
CONECT      O4A    1 N4' 
CONECT      O4B    1 N4' 
CONECT     1HN     1 N1  
CONECT     2HN     1 N1  
CONECT      HA1    1 CA1 
xxCONECT      H12    1 O12 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      H32    1 O32 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    GDN             51
HETNAM     GDN GLUTATHIONE S-(2,4 DINITROBENZENE)
FORMUL      GDN    C16 H19 N5 O10 S1

RESIDUE   GDP     43
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
xxCONECT     2HOA    1 O2A 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GDP             43
HETNAM     GDP GUANOSINE-5'-DIPHOSPHATE
FORMUL      GDP    C10 H15 N5 O11 P2

RESIDUE   GDR     63
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O3A    2 PB   PA  
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C1' 
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
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* 
CONECT      C1'    4 O3B  C2'  O5' HC1' 
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' 1HC6 2HC6 3HC6 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     HC1'    1 C1' 
CONECT     HC2'    1 C2' 
CONECT     HO2'    1 O2' 
CONECT     HC3'    1 C3' 
CONECT     HO3'    1 O3' 
CONECT     HO4'    1 O4' 
CONECT     HC4'    1 C4' 
CONECT     1HC6    1 C6' 
CONECT     2HC6    1 C6' 
CONECT     3HC6    1 C6' 
CONECT     HC5'    1 C5' 
END
HET    GDR             63
HETNAM     GDR GUANOSINE-5'-DIPHOSPHATE-RHAMNOSE
FORMUL      GDR    C16 H25 N5 O15 P2

RESIDUE   GDS     72
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  OE1  OE2 
CONECT      OE1    1 C1  
CONECT      OE2    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  O1   N2  
CONECT      O1     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 1HB2 2HB2 
CONECT      SG2    2 CB2  SG5 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  OE3  OE4 
CONECT      OE3    1 C3  
CONECT      OE4    2 C3   HO4 
CONECT      N4     3 CA4  HN4  C5  
CONECT      CA4    4 N4   C4  1HA4 2HA4 
CONECT      C4     3 CA4  OE5  OE6 
CONECT      OE5    1 C4  
CONECT      OE6    2 C4   HO6 
CONECT      C5     3 N4   CA5  O5  
CONECT      O5     1 C5  
CONECT      CA5    4 C5   N5   CB5  HA5 
CONECT      N5     3 CA5  CD6  HN5 
CONECT      CB5    4 CA5  SG5 1HB5 2HB5 
CONECT      SG5    2 SG2  CB5 
CONECT      CA6    4 C6   N6   CB6  HA6 
CONECT      C6     3 CA6  OE7  OE8 
CONECT      OE7    1 C6  
CONECT      OE8    2 C6   HO8 
CONECT      N6     3 CA6 1HN6 2HN6 
CONECT      CB6    4 CA6  CG6 1HB6 2HB6 
CONECT      CG6    4 CB6  CD6 1HG6 2HG6 
CONECT      CD6    3 N5   CG6  O6  
CONECT      O6     1 CD6 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      HO2    1 OE2 
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO4    1 OE4 
CONECT      HN4    1 N4  
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
xxCONECT      HO6    1 OE6 
CONECT      HA5    1 CA5 
CONECT      HN5    1 N5  
CONECT     1HB5    1 CB5 
CONECT     2HB5    1 CB5 
xxCONECT      HO8    1 OE8 
CONECT      HA6    1 CA6 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT     1HG6    1 CG6 
CONECT     2HG6    1 CG6 
END
HET    GDS             72
HETNAM     GDS OXIDIZED GLUTATHIONE DISULFIDE
FORMUL      GDS    C20 H32 N6 O12 S2

RESIDUE   GDU     60
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C1' 
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' 1H6' 2H6' 
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      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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
CONECT     'HO6    1 O6' 
END
HET    GDU             60
HETSYN     GDU UDP-D-GALACTOPYRANOSE
HETNAM     GDU GALACTOSE-URIDINE-5'-DIPHOSPHATE
FORMUL      GDU    C15 H24 N2 O17 P2

RESIDUE   GDV     47
CONECT      O1     1 C10 
CONECT      C10    3 O1   C12  N4  
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      N4     3 C10  C2   H4  
CONECT      C2     4 N4   C3   C1   H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   HA  
CONECT      C4     4 C3   O4   C5   HB  
CONECT      O4     2 C4   HC  
CONECT      C5     4 C4   C6   N1   H5  
CONECT      C6     4 C5   O5  1H6C 2H6C 
CONECT      O5     2 C6   HD  
CONECT      C1     3 C2   N1   N2  
CONECT      N1     3 C5   C1   C7  
CONECT      C7     3 N1   C8   H7  
CONECT      C8     3 C7   N2   C9  
CONECT      N2     3 C1   C8   HE  
CONECT      C9     3 C8   O2   N3  
CONECT      O2     1 C9  
CONECT      N3     3 C9   C11  HF  
CONECT      C11    3 N3   C17  C13 
CONECT      C17    3 C11  C16  H17 
CONECT      C16    3 C17  C15  H16 
CONECT      C15    3 C16  C14  H15 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C11  C14  H13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H4     1 N4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HA     1 O3  
CONECT      HB     1 C4  
CONECT      HC     1 O4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      HD     1 O5  
CONECT      H7     1 C7  
CONECT      HE     1 N2  
CONECT      HF     1 N3  
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
END
HET    GDV             47
HETNAM     GDV (5R,6R,7R,8S)-8-(ACETYLAMINO)-6,7-DIHYDROXY-5-
HETNAM   2 GDV (HYDROXYMETHYL)-N-PHENYL-1,5,6,7,8,8A-
HETNAM   3 GDV HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE
FORMUL      GDV    C17 H21 N4 O5

RESIDUE   GDX     63
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C2     3 N2   N1   N3  
CONECT      N1     3 C2   C6   HN1 
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*  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* 2H5* 1H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O2B  O3B  O1B 
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    1 PB  
CONECT      O1B    2 PB   C1' 
CONECT      C1'    4 O1B  O5'  C2' HC1' 
CONECT      O5'    2 C1'  C5' 
CONECT      C5'    4 O5'  C6'  C4' HC5' 
CONECT      C6'    3 C5'  O6A  O6B 
CONECT      O6A    1 C6' 
CONECT      O6B    2 C6' HO6B 
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 C5'  C3'  O4' HC4' 
CONECT      O4'    2 C4' HO4' 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
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     *HO3    1 O3* 
CONECT     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     HC1'    1 C1' 
CONECT     HC2'    1 C2' 
CONECT     HC3'    1 C3' 
CONECT     HC4'    1 C4' 
CONECT     HC5'    1 C5' 
CONECT     HO2'    1 O2' 
CONECT     HO3'    1 O3' 
CONECT     HO4'    1 O4' 
xxCONECT     HO6B    1 O6B 
END
HET    GDX             63
HETNAM     GDX GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-
HETNAM   2 GDX MANNOPYRANOSYL ESTER
FORMUL      GDX    C16 H23 N5 O17 P2

RESIDUE   GE1     24
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   N2   C3   H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C6     4 C5   N1  1H6  2H6  
CONECT      N1     3 C6  1HN1 2HN1 
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HO1    1 O1  
END
HET    GE1             24
HETNAM     GE1 3,4-DIDEOXY-2,6-AMINO-ALPHA-D GALACTOPYRANOSE
FORMUL      GE1    C6 H14 N2 O2

RESIDUE   GE2     23
CONECT      C5     4 C    C4   N6   H5  
CONECT      C      4 C5   C1  1H   2H   
CONECT      C1     4 C    N1   C2   H1  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O32  C4   H3  
CONECT      O32    2 C3   HOW 
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      N6     3 C5  1HN6 2HN6 
CONECT      H5     1 C5  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      H1     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HOW    1 O32 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    GE2             23
HETNAM     GE2 3,5-DIAMINO-CYCLOHEXANOL
FORMUL      GE2    C6 H14 N2 O1

RESIDUE   GE3     27
CONECT      C      4 C1   O3  1H   2H   
CONECT      C1     4 C    O11  C2   C41 
CONECT      O11    2 C1   HOB 
CONECT      C2     4 C1   C3   N1   H2  
CONECT      C3     4 C2   C4   OH   H3  
CONECT      C4     4 C3   O4   O3   H4  
CONECT      O4     2 C4   HO4 
CONECT      O3     2 C    C4  
CONECT      OH     2 C3   HOH 
CONECT      N1     3 C2   C31  HN1 
CONECT      C31    4 N1  1H31 2H31 3H31 
CONECT      C41    4 C1  1H41 2H41 3H41 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HOB    1 O11 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      HOH    1 OH  
CONECT      HN1    1 N1  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    GE3             27
HETNAM     GE3 5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL
FORMUL      GE3    C7 H15 N1 O4

RESIDUE   GEA    142
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     3 N1   O3   C4  
CONECT      O3     1 C2  
CONECT      C4     4 C2   C5   N8  1HC4 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   N8  1HC7 2HC7 
CONECT      N8     3 C4   C7   C9  
CONECT      C9     3 N8   O10  C11 
CONECT      O10    1 C9  
CONECT      C11    4 C9   C12  N15 1H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      O13    2 C12  C14 
CONECT      C14    3 O13  N15  C16 
CONECT      N15    2 C11  C14 
CONECT      C16    3 C14  C17  N20 
CONECT      C17    3 C16  S18 1H17 
CONECT      S18    2 C17  C19 
CONECT      C19    3 S18  N20  C21 
CONECT      N20    2 C16  C19 
CONECT      C21    3 C19  C22  N26 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25  C86 
CONECT      C25    3 C24  N26  C27 
CONECT      N26    2 C21  C25 
CONECT      C27    3 C25  C28  N31 
CONECT      C28    3 C27  S29 1H28 
CONECT      S29    2 C28  C30 
CONECT      C30    3 S29  N31  C32 
CONECT      N31    2 C27  C30 
CONECT      C32    3 C30  C33  N36 
CONECT      C33    3 C32  S34 1H33 
CONECT      S34    2 C33  C35 
CONECT      C35    3 S34  N36  C37 
CONECT      N36    2 C32  C35 
CONECT      C37    4 C35  C38  N46 1H37 
CONECT      C38    4 C37  O39  C40 1H38 
CONECT      O39    2 C38 HO39 
CONECT      C40    3 C38  C41  C45 
CONECT      C41    3 C40  C42 1H41 
CONECT      C42    3 C41  C43 1H42 
CONECT      C43    3 C42  C44 1H43 
CONECT      C44    3 C43  C45 1H44 
CONECT      C45    3 C40  C44 1H45 
CONECT      N46    3 C37  C47  H46 
CONECT      C47    3 N46  O48  C49 
CONECT      O48    1 C47 
CONECT      C49    4 C47  N50 1H49 2H49 
CONECT      N50    3 C49  C51 1H50 
CONECT      C51    3 N50  O52  C53 
CONECT      O52    1 C51 
CONECT      C53    3 C51  C54  N57 
CONECT      C54    3 C53  S55  C58 
CONECT      S55    2 C54  C56 
CONECT      C56    3 S55  N57  C61 
CONECT      N57    2 C53  C56 
CONECT      C58    4 C54  O59 1H58 2H58 
CONECT      O59    2 C58  C60 
CONECT      C60    4 O59 1H60 2H60 3H60 
CONECT      C61    4 C56  C62  N65 1H61 
CONECT      C62    4 C61  C63  C64 1H62 
CONECT      C63    4 C62 1H63 2H63 3H63 
CONECT      C64    4 C62 1H64 2H64 3H64 
CONECT      N65    3 C61  C66 1H65 
CONECT      C66    3 N65  O67  C68 
CONECT      O67    1 C66 
CONECT      C68    3 C66  C69  N72 
CONECT      C69    3 C68  S70  C73 
CONECT      S70    2 C69  C71 
CONECT      C71    3 S70  N72  C74 
CONECT      N72    2 C68  C71 
CONECT      C73    4 C69 1H73 2H73 3H73 
CONECT      C74    4 C71  C75  N80 1H74 
CONECT      C75    4 C74  C76 1H75 2H75 
CONECT      C76    3 C75  O77  N78 
CONECT      O77    1 C76 
CONECT      N78    3 C76  C79 1H78 
CONECT      C79    4 N78 1H79 2H79 3H79 
CONECT      N80    3 C74  C81 1H80 
CONECT      C81    3 N80  O82  C83 
CONECT      O82    1 C81 
CONECT      C83    3 C81  C84  N87 
CONECT      C84    3 C83  S85 1H84 
CONECT      S85    2 C84  C86 
CONECT      C86    3 C24  S85  N87 
CONECT      N87    2 C83  C86 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H17    1 C17 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H84    1 C84 
CONECT     1H80    1 N80 
CONECT     1H74    1 C74 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT     1H78    1 N78 
CONECT     1H79    1 C79 
CONECT     2H79    1 C79 
CONECT     3H79    1 C79 
CONECT     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT     3H73    1 C73 
CONECT     1H65    1 N65 
CONECT     1H61    1 C61 
CONECT     1H62    1 C62 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     3H63    1 C63 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     3H64    1 C64 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     3H60    1 C60 
CONECT     1H50    1 N50 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H37    1 C37 
CONECT     1H38    1 C38 
CONECT     HO39    1 O39 
CONECT     1H41    1 C41 
CONECT     1H42    1 C42 
CONECT     1H43    1 C43 
CONECT     1H44    1 C44 
CONECT     1H45    1 C45 
CONECT      H46    1 N46 
CONECT     1H33    1 C33 
CONECT     1H28    1 C28 
END
HET    GEA            142
HETSYN     GEA GE2270A
HETNAM     GEA GE2270A
FORMUL      GEA    C56 H55 N15 O10 S6

RESIDUE   GEG     20
CONECT      C1'    3 O1'  O2'  C1  
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1'  H2' 
CONECT      C1     4 C1'  C2  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   C4   N3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     4 C4  1H5C 2H5C 3H5C 
CONECT      N3     3 C3  1H3N 2H3N 
CONECT      H2'    1 O2' 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 C4  
CONECT     1H3N    1 N3  
CONECT     2H3N    1 N3  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
END
HET    GEG             20
HETNAM     GEG (4E)-4-AMINOHEX-4-ENOIC ACID
FORMUL      GEG    C6 H11 N1 O2

RESIDUE   GEL     76
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   C11 
CONECT      C11    4 O1   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   P2  
CONECT      P2     4 O2   C22  O1P  O2P 
CONECT      O1P    1 P2  
CONECT      O2P    2 P2  2HOP 
CONECT      C22    4 P2   C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   P3  
CONECT      P3     4 O3   O3P  O4P  O5P 
CONECT      O3P    1 P3  
CONECT      O4P    2 P3  4HOP 
CONECT      O5P    2 P3   C31 
CONECT      C31    4 O5P  C32 1H31 2H31 
CONECT      C32    4 C31  N3  1H32 2H32 
CONECT      N3     3 C32 1HN3 2HN3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H2     1 C2  
xxCONECT     2HOP    1 O2P 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT     4HOP    1 O4P 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    GEL             76
HETNAM     GEL 1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-
HETNAM   2 GEL PHOSPHOETHANOLAMINE
FORMUL      GEL    C20 H45 N1 O8 P2

RESIDUE   GEM     28
CONECT      C8     4 S7   C9   C10 8HC  
CONECT      S7     2 C8   C6  
CONECT      C6     4 S7   C5  1HC6 2HC6 
CONECT      C5     4 C6   N3  1HC5 2HC5 
CONECT      N3     3 C5   C1  3HN  
CONECT      C1     3 N3   N4   N2  
CONECT      N4     3 C1  1HN4 2HN4 
CONECT      N2     2 C1  1HN2 
CONECT      C9     3 C8   O14  O15 
CONECT      O14    2 C9  1HO4 
CONECT      O15    1 C9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    3 C10  O12  O13 
CONECT      O12    1 C11 
CONECT      O13    2 C11 1HO3 
CONECT     8HC     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HN2    1 N2  
CONECT     3HN     1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HO4    1 O14 
CONECT     1HO3    1 O13 
END
HET    GEM             28
HETSYN     GEM 2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL
HETSYN   2 GEM MERCAPTOSUCCINIC ACID; GEMSA
HETNAM     GEM (2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID
FORMUL      GEM    C7 H13 N3 O4 S1

RESIDUE   GEN     30
CONECT      C1     3 C2   C10  H1  
CONECT      C2     3 C1   O2   C3  
CONECT      O2     2 C2   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   O4   C5  
CONECT      O4     2 C4   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   O6   C7  
CONECT      O6     1 C6  
CONECT      C7     3 C6   C8   C11 
CONECT      C8     3 C7   O9   H8  
CONECT      O9     2 C8   C10 
CONECT      C10    3 C1   C5   O9  
CONECT      C11    3 C7   C12  C16 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  O14  C15 
CONECT      O14    2 C14  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  H16 
CONECT      H1     1 C1  
CONECT      H2     1 O2  
CONECT      H3     1 C3  
CONECT      H4     1 O4  
CONECT      H8     1 C8  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 O14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    GEN             30
HETSYN     GEN 5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-
HETSYN   2 GEN ONE; 4',5,7-TRIHYDROXYISOFLAVONE; PRUNETOL; GENISTEOL
HETNAM     GEN GENISTEIN
FORMUL      GEN    C15 H10 O5

RESIDUE   GEO     29
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N1   C2' 
CONECT      N1     3 C1'  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   H5   C4  
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  1HN4 2HN4 
CONECT      C2'    4 C1'  F1   F2   C3' 
CONECT      F1     1 C2' 
CONECT      F2     1 C2' 
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H1  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H3'    1 C3' 
CONECT      H1     1 O3' 
END
HET    GEO             29
HETSYN     GEO 2',2'-DIFLUORODEOXYCYTIDINE
HETNAM     GEO GEMCITABINE
FORMUL      GEO    C9 H11 N3 O4 F2

RESIDUE   GEP     53
CONECT      N1     4 C2   C6   C7   C8  
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C7     4 N1  1H7  2H7  3H7  
CONECT      C8     4 N1   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   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  C17  HN6 
CONECT      C17    3 N16  O18  C19 
CONECT      O18    1 C17 
CONECT      C19    4 C17  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  O23  O24 
CONECT      O23    2 C22  HO3 
CONECT      O24    1 C22 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      HN6    1 N16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
xxCONECT      HO3    1 O23 
END
HET    GEP             53
HETNAM     GEP N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM
HETNAM   2 GEP ION
FORMUL      GEP    C19 H29 N2 O3 1+

RESIDUE   GEQ     53
CONECT      C1A    3 C6A  H1A  C2A 
CONECT      C2A    3 C1A  C3A  C1B 
CONECT      C3A    3 C2A  H3A  C4A 
CONECT      C4A    3 C3A  H4A  C5A 
CONECT      C5A    3 C4A  N9A  C6A 
CONECT      C6A    3 C1A  C5A  C7A 
CONECT      C7A    3 C6A  C8A  H7A 
CONECT      C8A    3 C7A  N9A  H8A 
CONECT      N9A    3 C5A  C8A  H9A 
CONECT      C1B    3 C2A  O2B  N1C 
CONECT      O2B    1 C1B 
CONECT      N1C    3 C1B  C6C  C2C 
CONECT      C2C    4 N1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  N4C 1H3C 2H3C 
CONECT      N4C    3 C3C  C5C  C1D 
CONECT      C5C    4 N4C  C6C 1H5C 2H5C 
CONECT      C6C    4 N1C  C5C 1H6C 2H6C 
CONECT      C1D    4 N4C  H1D  C1F  C1E 
CONECT      C1E    3 C1D  C2E  C6E 
CONECT      C2E    3 C1E  C3E  H2E 
CONECT      C3E    3 C2E  C4E  H3E 
CONECT      C4E    3 C3E  C5E  H4E 
CONECT      C5E    3 C4E  C6E  H5E 
CONECT      C6E    3 C1E  C5E  C6F 
CONECT      C1F    3 C1D  C2F  C6F 
CONECT      C2F    3 C1F  H2F  C3F 
CONECT      C3F    3 C2F  H3F  C4F 
CONECT      C4F    3 C3F  H4F  C5F 
CONECT      C5F    3 C4F  H5F  C6F 
CONECT      C6F    3 C6E  C1F  C5F 
CONECT      H9A    1 N9A 
CONECT      H8A    1 C8A 
CONECT      H7A    1 C7A 
CONECT      H1A    1 C1A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT      H1D    1 C1D 
CONECT      H2F    1 C2F 
CONECT      H3F    1 C3F 
CONECT      H4F    1 C4F 
CONECT      H5F    1 C5F 
CONECT      H5E    1 C5E 
CONECT      H4E    1 C4E 
CONECT      H3E    1 C3E 
CONECT      H2E    1 C2E 
END
HET    GEQ             53
HETSYN     GEQ GENZ-10850
HETNAM     GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-
HETNAM   2 GEQ INDOLE
FORMUL      GEQ    C26 H23 N3 O1

RESIDUE   GER     54
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9   C10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19  C20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    GER             54
HETNAM     GER (6E,10E,14E)-2,6,10,14-TETRAMETHYLHEXADECA-2,6,10,14-
HETNAM   2 GER TETRAENE
FORMUL      GER    C20 H34

RESIDUE   GET     74
CONECT      C11    4 O11  C21  O51 1H11 
CONECT      O11    2 C11  C42 
CONECT      C21    4 C11  N21  C31  H21 
CONECT      N21    3 C21 1H21 2H21 
CONECT      C31    4 C21  O31  C41 1H31 
CONECT      O31    2 C31  H31 
CONECT      C41    4 C31  O41  C51 1H41 
CONECT      O41    2 C41  H41 
CONECT      C51    4 C41  O51  C61 1H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  O61  C71 1H61 
CONECT      O61    2 C61  H61 
CONECT      C71    4 C61 1H71 2H71 3H71 
CONECT      C12    4 N12  C22  C62  H12 
CONECT      N12    3 C12 1H12 2H12 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C32    4 C22  N32  C42  H32 
CONECT      N32    3 C32 1H32 2H32 
CONECT      C42    4 O11  C32  C52 1H42 
CONECT      C52    4 C42  O52  C62 1H52 
CONECT      O52    2 C52  H52 
CONECT      C62    4 C12  C52  O62 1H62 
CONECT      O62    2 C62  C13 
CONECT      C13    4 O62  C23  O53 1H13 
CONECT      C23    4 C13  O23  C33 1H23 
CONECT      O23    2 C23  H23 
CONECT      C33    4 C23  N33  C43 1H33 
CONECT      N33    3 C33  C93  H33 
CONECT      C93    4 N33 1H93 2H93 3H93 
CONECT      C43    4 C33  O43  C83  C53 
CONECT      O43    2 C43  H43 
CONECT      C83    4 C43 1H83 2H83 3H83 
CONECT      C53    4 C43  O53 1H53 2H53 
CONECT      O53    2 C13  C53 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     3H93    1 C93 
CONECT      H33    1 N33 
CONECT     1H33    1 C33 
CONECT     1H23    1 C23 
CONECT      H23    1 O23 
CONECT     1H13    1 C13 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H83    1 C83 
CONECT     2H83    1 C83 
CONECT     3H83    1 C83 
CONECT      H43    1 O43 
CONECT     1H62    1 C62 
CONECT      H12    1 C12 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H32    1 C32 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT     1H42    1 C42 
CONECT     1H52    1 C52 
CONECT      H52    1 O52 
CONECT     1H11    1 C11 
CONECT     1H51    1 C51 
CONECT     1H61    1 C61 
CONECT      H61    1 O61 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     3H71    1 C71 
CONECT      H21    1 C21 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT     1H31    1 C31 
CONECT      H31    1 O31 
CONECT     1H41    1 C41 
CONECT      H41    1 O41 
END
HET    GET             74
HETSYN     GET G418
HETNAM     GET GENETICIN
FORMUL      GET    C20 H40 N4 O10

RESIDUE   GFF     49
CONECT      P1     4 O5'  O1A  O2A  O3A 
CONECT      O1A    2 P1   H1A 
CONECT      O2A    1 P1  
CONECT      O3A    2 P1   P2  
CONECT      O5'    2 P1   C5' 
CONECT      P2     4 O3A  O1B  O2B  C3B 
CONECT      O1B    2 P2   H1B 
CONECT      O2B    1 P2  
CONECT      C3B    4 P2   F1B  F2B  P3  
CONECT      F1B    1 C3B 
CONECT      F2B    1 C3B 
CONECT      P3     4 C3B  O1G  O2G  O3G 
CONECT      O1G    2 P3   H1G 
CONECT      O2G    1 P3  
CONECT      O3G    2 P3   H3G 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  C3'  O4'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  N9   C2'  H1' 
CONECT      N9     3 C1'  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
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'  C3' 1H2' 2H2' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3'  H1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H1     1 O3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      H1A    1 O1A 
xxCONECT      H1B    1 O1B 
xxCONECT      H1G    1 O1G 
xxCONECT      H3G    1 O3G 
END
HET    GFF             49
HETNAM     GFF 2'-DEOXY-5'-O-[({[DIFLUORO(PHOSPHONO)METHYL](HYDROXY)
HETNAM   2 GFF PHOSPHORYL}OXY)(HYDROXY)PHOSPHORYL]GUANOSINE
FORMUL      GFF    C11 H16 N5 O12 F2 P3

RESIDUE   GFG     66
CONECT      O63    2 C63 HO63 
CONECT      C63    4 O63  C53 1H63 2H63 
CONECT      C53    4 C63  C43  O53  H53 
CONECT      O53    2 C53  C13 
CONECT      C43    4 C53  O43  C33  H43 
CONECT      O43    2 C43 HO43 
CONECT      C33    4 C43  O33  C23  H33 
CONECT      O33    2 C33 HO33 
CONECT      C23    4 C33  C13  O23  H23 
CONECT      O23    2 C23 HO23 
CONECT      C13    4 O53  C23  O13  H13 
CONECT      O13    2 C13  C32 
CONECT      C32    4 O13  C22  C42  H32 
CONECT      C42    4 C32  C52  O42  H42 
CONECT      O42    2 C42 HO42 
CONECT      C52    4 C42  O52  C62  H52 
CONECT      O52    2 C52  C22 
CONECT      C62    4 C52  O62 1H62 2H62 
CONECT      O62    2 C62 HO62 
CONECT      C22    4 C32  O52  O1   C12 
CONECT      C12    4 C22  O12 1H12 2H12 
CONECT      O12    2 C12 HO12 
CONECT      O1     2 C22  C1  
CONECT      C1     4 O1   O5   C2   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   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      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT     HO63    1 O63 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT      H53    1 C53 
CONECT      H43    1 C43 
CONECT     HO43    1 O43 
CONECT      H33    1 C33 
CONECT     HO33    1 O33 
CONECT      H23    1 C23 
CONECT     HO23    1 O23 
CONECT      H13    1 C13 
CONECT      H32    1 C32 
CONECT      H42    1 C42 
CONECT     HO42    1 O42 
CONECT      H52    1 C52 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     HO62    1 O62 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     HO12    1 O12 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    GFG             66
HETSYN     GFG O-ALPHA-D-GLUCOPYRANOSYL-(1 3)-ALPHA-D-FRUCTOFURANOSYL
HETSYN   2 GFG -(2 1)-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     GFG ALPHA-D-GLUCOPYRANOSYL-(1->3)-ALPHA-D-FRUCTOFURANOSYL
HETNAM   2 GFG ALPHA-D-GALACTOPYRANOSIDE
FORMUL      GFG    C18 H32 O16

RESIDUE   GFP     28
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   O6  1H6  2H6  
CONECT      O1     2 C1   P   
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      F2     1 C2  
CONECT      P      4 O1   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    GFP             28
HETNAM     GFP 2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-PHOSPHATE
FORMUL      GFP    C6 H12 O8 F1 P1

RESIDUE   GGA     70
CONECT      C1     3 C6   O2   O4  
CONECT      O2     1 C1  
CONECT      O4     2 C1   HO4 
CONECT      C6     4 C1   N8   C10  H6  
CONECT      N8     3 C6  1HN8 2HN8 
CONECT      C10    4 C6   C12 1H10 2H10 
CONECT      C12    4 C10  C14 1H12 2H12 
CONECT      C14    3 C12  N18  O16 
CONECT      O16    1 C14 
CONECT      N18    3 C14  C20 HN18 
CONECT      C20    4 N18  C24  C22  H20 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      C24    3 C20  O26  N30 
CONECT      O26    1 C24 
CONECT      N30    3 C24  C29 HN30 
CONECT      C29    4 N30  P34 1H29 2H29 
CONECT      P34    4 C29  C33  O58  O56 
CONECT      C33    4 P34  C35 1H33 2H33 
CONECT      C35    4 C33  C37 1H35 2H35 
CONECT      C37    4 C35  C39 1H37 2H37 
CONECT      C39    4 C37  N44 1H39 2H39 
CONECT      N44    3 C39  C43 HN44 
CONECT      C43    4 N44  C45 1H43 2H43 
CONECT      C45    4 C43  C47 1H45 2H45 
CONECT      C47    4 C45  C49 1H47 2H47 
CONECT      C49    4 C47  N54 1H49 2H49 
CONECT      N54    3 C49 1H54 2H54 
CONECT      O56    1 P34 
CONECT      O58    2 P34  P60 
CONECT      P60    4 O58  O66  O62  O64 
CONECT      O62    2 P60 HO62 
CONECT      O64    2 P60 HO64 
CONECT      O66    1 P60 
xxCONECT      HO4    1 O4  
CONECT      H6     1 C6  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     HN18    1 N18 
CONECT      H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     HN30    1 N30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     HN44    1 N44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H54    1 N54 
CONECT     2H54    1 N54 
CONECT     HO62    1 O62 
CONECT     HO64    1 O64 
END
HET    GGA             70
HETNAM     GGA D-GAMMA-GLUTAMYL-N-{[(R)-{4-[(4-AMINOBUTYL)AMINO]
HETNAM   2 GGA BUTYL}(PHOSPHONOOXY)PHOSPHORYL]METHYL}-D-ALANINAMIDE
FORMUL      GGA    C17 H37 N5 O9 P2

RESIDUE   GGB     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   OD  1HCG 2HCG 
CONECT      C      3 CA   OA1  OA2 
CONECT      OD     2 CG   NE  
CONECT      NE     3 OD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
CONECT      OA1    1 C   
CONECT      OA2    2 C   HOA2 
xxCONECT     HOA2    1 OA2 
CONECT      HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT      HNE    1 NE  
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
CONECT      HN1    1 NH1 
END
HET    GGB             24
HETSYN     GGB L-2-AMINO-4-(GUANIDINOOXY)BUTYRIC ACID
HETNAM     GGB L-CANAVANINE
FORMUL      GGB    C5 H12 N4 O3

RESIDUE   GGC     56
CONECT      CB1    4 CG1  CA1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  OE1  N2  
CONECT      OE1    1 CD1 
CONECT      C1     3 O11  O12  CA1 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HO2 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 CB1  C1   N1   HA1 
CONECT      N2     3 CD1  CA2  HN2 
CONECT      CA2    4 N2   CB2  C2   HA2 
CONECT      CB2    4 CA2  SG2 1HB2 2HB2 
CONECT      SG2    2 CB2  C10 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      C1'    3 C2'  C8A  H1' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C4A  H4' 
CONECT      C4A    3 C4'  C8A  C5' 
CONECT      C8A    3 C1'  C4A  C8' 
CONECT      C8'    3 C8A  C7'  H8' 
CONECT      C7'    3 C8'  C6'  H7' 
CONECT      C6'    3 C7'  C5'  H6' 
CONECT      C5'    3 C4A  C6'  C10 
CONECT      C10    4 SG2  C5' 1H10 2H10 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   H32 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HO2    1 O12 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H8'    1 C8' 
CONECT      H7'    1 C7' 
CONECT      H6'    1 C6' 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      H32    1 O32 
END
HET    GGC             56
HETNAM     GGC 1-MENAPHTHYL GLUTATHIONE CONJUGATE
FORMUL      GGC    C21 H25 N3 O6 S1

RESIDUE   GGD    161
CONECT      CA1    4 CA2  OA1  OA5 1HA1 
CONECT      CA2    4 CA1  CA3  OA2 1HA2 
CONECT      CA3    4 CA2  CA4  OB1 1HA3 
CONECT      CA4    4 CA3  CA5  OA4 1HA4 
CONECT      CA5    4 CA4  CA6  OA5 1HA5 
CONECT      CA6    4 CA5  OA6 1HA6 2HA6 
CONECT      OA1    2 CA1  CC3 
CONECT      OA2    2 CA2 1HO2 
CONECT      OA4    2 CA4 1HO4 
CONECT      OA5    2 CA1  CA5 
CONECT      OA6    2 CA6 1HO6 
CONECT      OB6    2 CB6  HO6 
CONECT      CB1    4 CB2  OB1  OB5 1HB1 
CONECT      CB2    4 CB1  CB3  OB2 1HB2 
CONECT      CB3    4 CB2  CB4  OB3 1HB3 
CONECT      CB4    4 CB3  CB5  OB4 1HB4 
CONECT      CB5    4 CB4  CB6  OB5 1HB5 
CONECT      CB6    4 OB6  CB5 1HB6 2HB6 
CONECT      OB1    2 CA3  CB1 
CONECT      OB2    2 CB2  HO2 
CONECT      OB3    2 CB3  HO3 
CONECT      OB4    2 CB4  HO4 
CONECT      OB5    2 CB1  CB5 
CONECT      CC3    4 OA1  CC4 1HC3 2HC3 
CONECT      CC4    4 CC3  OC6  CC6 1HC4 
CONECT      OC6    2 CC4  CC5 
CONECT      CC5    3 OC6  OC7  C14 
CONECT      OC7    1 CC5 
CONECT      CC6    4 CC4  OC8 1HC6 2HC6 
CONECT      OC8    2 CC6  CC7 
CONECT      CC7    3 OC8  OC9  C31 
CONECT      OC9    1 CC7 
CONECT      C14    4 CC5  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C31    4 CC7  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    3 C37  C39 1H38 
CONECT      C39    3 C38  C40 1H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C48 1H30 2H30 
CONECT      C48    4 C30 1H48 2H48 3H48 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46 1H47 2H47 3H47 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H39    1 C39 
CONECT     1H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1HC6    1 CC6 
CONECT     2HC6    1 CC6 
CONECT     1HC4    1 CC4 
CONECT     1HC3    1 CC3 
CONECT     2HC3    1 CC3 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     1H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1HO2    1 OA2 
CONECT     1HA2    1 CA2 
CONECT     1HA1    1 CA1 
CONECT     1HA5    1 CA5 
CONECT     1HA6    1 CA6 
CONECT     2HA6    1 CA6 
CONECT     1HO6    1 OA6 
CONECT     1HA4    1 CA4 
CONECT     1HO4    1 OA4 
CONECT     1HA3    1 CA3 
CONECT     1HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     1HB3    1 CB3 
CONECT     1HB4    1 CB4 
CONECT     1HB5    1 CB5 
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT      HO2    1 OB2 
CONECT      HO3    1 OB3 
CONECT      HO4    1 OB4 
CONECT      HO6    1 OB6 
END
HET    GGD            161
HETSYN     GGD GLUCOSYL-GALACTOSYL DIACYL-GLYCEROL
HETNAM     GGD NONADEC-10-ENOIC ACID 2-[3,4-DIHYDROXY-6-HYDROXYMETHYL
HETNAM   2 GGD -5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-
HETNAM   3 GGD 2-YLOXY)-TETRAHYDRO-PYRAN-2-YLOXY]-1-OCTADEC-9-
HETNAM   4 GGD ENOYLOXYMETHYL-ETHYL ESTER
FORMUL      GGD    C52 H94 O15

RESIDUE   GGH     49
CONECT      C2     3 N2   N1   N3  
CONECT      C4     3 N3   C5   N9  
CONECT      C5     3 C4   C6   N7  
CONECT      C6     3 C5   N1   O6  
CONECT      P1     4 O5'  O3A  O2A  O1A 
CONECT      P2     4 O1B  O3A  O2B  C3B 
CONECT      O6     1 C6  
CONECT      O1A    2 P1  HO1A 
CONECT      O2A    1 P1  
CONECT      O3A    2 P1   P2  
CONECT      O5'    2 P1   C5' 
CONECT      O1B    1 P2  
CONECT      O2B    2 P2  HO2B 
CONECT      C3B    4 P2   P3  1H3B 2H3B 
CONECT      P3     4 C3B  O3G  O1G  O2G 
CONECT      O1G    2 P3  HO1G 
CONECT      O2G    2 P3  HO2G 
CONECT      O3G    1 P3  
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  C3'  O4'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  C2'  N9   H1' 
CONECT      N9     3 C4   C1'  C8  
CONECT      N3     2 C2   C4  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   C6   HN1 
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3' HO3' 
CONECT     HO1A    1 O1A 
CONECT     HO2B    1 O2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     HO1G    1 O1G 
CONECT     HO2G    1 O2G 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT     HO3'    1 O3' 
END
HET    GGH             49
HETNAM     GGH 2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)
HETNAM   2 GGH PHOSPHORYL]OXY}PHOSPHORYL)GUANOSINE
FORMUL      GGH    C11 H18 N5 O12 P3

RESIDUE   GGL     19
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CC   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   C   1HG  2HG  
CONECT      CC     3 CA   O1   O2  
CONECT      O1     1 CC  
CONECT      O2     2 CC   HO2 
CONECT      C      3 CG   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HO2    1 O2  
xxCONECT      HXT    1 OXT 
END
HET    GGL             19
HETNAM     GGL GAMMA-GLUTAMIC ACID
FORMUL      GGL    C5 H9 N1 O4

RESIDUE   GGO     47
CONECT      C5     4 C6   N4  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     3 C6   C15  C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C10    3 C14  O    C9  
CONECT      C15    3 C7   C14  H15 
CONECT      C20    3 C27  C19  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C24  F   
CONECT      C24    3 C22  C26  F25 
CONECT      C26    3 C24  C27  H26 
CONECT      N      3 C   1HN  2HN  
CONECT      C      4 N    C19  C3   H   
CONECT      C3     4 C    N4  1H3  2H3  
CONECT      N4     3 C5   C3   C16 
CONECT      C9     3 C8   C10  H9  
CONECT      O      2 C10  C12 
CONECT      C12    4 O    O13 1H12 2H12 
CONECT      O13    2 C12  C14 
CONECT      C14    3 C10  C15  O13 
CONECT      C16    3 N4   O17  C18 
CONECT      O17    1 C16 
CONECT      C18    4 C16  C19 1H18 2H18 
CONECT      C19    4 C20  C    C18  H19 
CONECT      F      1 C22 
CONECT      F25    1 C24 
CONECT      C27    3 C20  C26  F28 
CONECT      F28    1 C27 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT      H15    1 C15 
CONECT      H21    1 C21 
CONECT      H26    1 C26 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H      1 C   
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
END
HET    GGO             47
HETNAM     GGO (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-
HETNAM   2 GGO (2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE
FORMUL      GGO    C20 H19 N2 O3 F3

RESIDUE   GGP     99
CONECT      C1     4 C2   O6   C30  HC1 
CONECT      C2     4 C1   C3   O32  HC2 
CONECT      C3     4 C2   O56  C4   HC3 
CONECT      C4     4 C3   O44  C5   HC4 
CONECT      C5     4 C4   O7   O6   HC5 
CONECT      O6     2 C1   C5  
CONECT      O7     2 C5   C8  
CONECT      C8     3 O7   O9   C10 
CONECT      O9     1 C8  
CONECT      C10    3 C8   C18  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  O13  C14 
CONECT      O13    2 C12  H13 
CONECT      C14    3 C12  O15  C16 
CONECT      O15    2 C14  H15 
CONECT      C16    3 C14  O17  C18 
CONECT      O17    2 C16  H17 
CONECT      C18    3 C10  C16  H18 
CONECT      C19    3 O31  O20  C21 
CONECT      O20    1 C19 
CONECT      C21    3 C19  C22  C29 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  O24  C25 
CONECT      O24    2 C23  H24 
CONECT      C25    3 C23  O26  C27 
CONECT      O26    2 C25  H26 
CONECT      C27    3 C25  O28  C29 
CONECT      O28    2 C27  H28 
CONECT      C29    3 C21  C27  H29 
CONECT      C30    4 C1   O31 1H30 2H30 
CONECT      O31    2 C19  C30 
CONECT      O32    2 C2   C33 
CONECT      C33    3 O32  O34  C35 
CONECT      O34    1 C33 
CONECT      C35    3 C33  C36  C43 
CONECT      C36    3 C35  C37  H36 
CONECT      C37    3 C36  O38  C39 
CONECT      O38    2 C37  H38 
CONECT      C39    3 C37  O40  C41 
CONECT      O40    2 C39  H40 
CONECT      C41    3 C39  O42  C43 
CONECT      O42    2 C41  H42 
CONECT      C43    3 C35  C41  H43 
CONECT      O44    2 C4   C45 
CONECT      C45    3 O44  O46  C47 
CONECT      O46    1 C45 
CONECT      C47    3 C45  C48  C55 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    3 C48  O50  C51 
CONECT      O50    2 C49  H50 
CONECT      C51    3 C49  O52  C53 
CONECT      O52    2 C51  H52 
CONECT      C53    3 C51  O54  C55 
CONECT      O54    2 C53  H54 
CONECT      C55    3 C47  C53  H55 
CONECT      O56    2 C3   C57 
CONECT      C57    3 O56  O58  C59 
CONECT      O58    1 C57 
CONECT      C59    3 C57  C60  C67 
CONECT      C60    3 C59  C61  H60 
CONECT      C61    3 C60  O62  C63 
CONECT      O62    2 C61  H62 
CONECT      C63    3 C61  O64  C65 
CONECT      O64    2 C63  H64 
CONECT      C65    3 C63  O66  C67 
CONECT      O66    2 C65  H66 
CONECT      C67    3 C59  C65  H67 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      H11    1 C11 
CONECT      H13    1 O13 
CONECT      H15    1 O15 
CONECT      H17    1 O17 
CONECT      H22    1 C22 
CONECT      H24    1 O24 
CONECT      H26    1 O26 
CONECT      H28    1 O28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H18    1 C18 
CONECT      H36    1 C36 
CONECT      H38    1 O38 
CONECT      H40    1 O40 
CONECT      H42    1 O42 
CONECT      H43    1 C43 
CONECT      H48    1 C48 
CONECT      H50    1 O50 
CONECT      H52    1 O52 
CONECT      H54    1 O54 
CONECT      H55    1 C55 
CONECT      H60    1 C60 
CONECT      H62    1 O62 
CONECT      H64    1 O64 
CONECT      H66    1 O66 
CONECT      H67    1 C67 
END
HET    GGP             99
HETNAM     GGP BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE
FORMUL      GGP    C41 H32 O26

RESIDUE   GGZ     43
CONECT      C2     3 N3   N1   H2  
CONECT      C4     3 N9   C5   N3  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 C5   N6   N1  
CONECT      C8     3 N7   N9   H8  
CONECT      N1     2 C2   C6  
CONECT      O3P    2 P1  HO3P 
CONECT      P1     4 O3P  O3*  O1P  O2* 
CONECT      O2*    2 P1   C2* 
CONECT      O1P    1 P1  
CONECT      O3*    2 P1   C3* 
CONECT      C3*    4 O3*  C4*  C2*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P2  
CONECT      P2     4 O5*  O4P  O6P  O5P 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  HO5P 
CONECT      O6P    2 P2   S2  
CONECT      S2     4 O6P  OS1  OS3  OS2 
CONECT      OS3    1 S2  
CONECT      OS2    2 S2  HOS2 
CONECT      OS1    1 S2  
CONECT      C2*    4 O2*  C3*  C1*  H2* 
CONECT      C1*    4 C2*  O4*  N9   H1* 
CONECT      O4*    2 C4*  C1* 
CONECT      N9     3 C4   C8   C1* 
CONECT      N7     2 C5   C8  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N3     2 C2   C4  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     HO3P    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO5P    1 O5P 
CONECT     HOS2    1 OS2 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    GGZ             43
HETNAM     GGZ (2S,3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-({[(R)-
HETNAM   2 GGZ HYDROXY(SULFOOXY)PHOSPHORYL]OXY}METHYL)
HETNAM   3 GGZ TETRAHYDROFURO[3,4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OXIDE
FORMUL      GGZ    C10 H13 N5 O12 P2 S1

RESIDUE   GH3     47
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4* 2H3*  C2*  H3* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     2H3*    1 C3* 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GH3             47
HETNAM     GH3 3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      GH3    C10 H16 N5 O13 P3

RESIDUE   GHA     38
CONECT      C1     4 C2   H1   O1   C5  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   H2   O2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C7   C5  
CONECT      C5     4 C1   N4   H5   C6  
CONECT      C6     4 C5  1H6  2H6   O6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 N4   C8  1H7  2H7  
CONECT      C8     4 C7   C9   H8   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   C10  H9   O9  
CONECT      C10    4 C9   O10 1H10 2H10 
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      H10    1 O10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    GHA             38
HETSYN     GHA GHAVAMIOL
HETNAM     GHA 1'-((1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL)-4-N-AMMONIUM)
HETNAM   2 GHA -1'-DEOXY-L-ERYTHRITOL-3'-SULFATE INNER SALT
FORMUL      GHA    C9 H18 N1 O9 S1

RESIDUE   GHG     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB   HG   OG1  CD  
CONECT      OG1    2 CG   HG1 
CONECT      CD     3 CG   OE1  NE2 
CONECT      OE1    1 CD  
CONECT      NE2    3 CD  1HE2 2HE2 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT      HG1    1 OG1 
CONECT     1HE2    1 NE2 
CONECT     2HE2    1 NE2 
END
HET    GHG             21
HETNAM     GHG GAMMA-HYDROXY-GLUTAMINE
FORMUL      GHG    C5 H10 N2 O4

RESIDUE   GHP     21
CONECT      N      3 CA  1HN  2HN  
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   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    GHP             21
HETNAM     GHP 4-HYDROXYPHENYLGLYCINE
FORMUL      GHP    C8 H9 N1 O3

RESIDUE   GI1     35
CONECT      C1     3 C2   N10  N1  
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      C80    3 N10  C7   H80 
CONECT      N10    3 C1   C80  C5  
CONECT      O4     2 C4   HC  
CONECT      C5     4 C4   N10  C6   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      N1     3 C1   C7   H1  
CONECT      C7     3 C80  N1   C8  
CONECT      C8     4 C7   O8   O9   H8  
CONECT      O8     2 C8   HD  
CONECT      C9     4 O9  1H9C 2H9C 3H9C 
CONECT      O9     2 C8   C9  
CONECT      H2     1 C2  
CONECT      H1     1 N1  
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      H80    1 C80 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT      H8     1 C8  
CONECT      HD     1 O8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
END
HET    GI1             35
HETNAM     GI1 METHOXYCARBONYL-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI1    C10 H17 N2 O6

RESIDUE   GI2     36
CONECT      C1     4 C2   C7B 1H1C 2H1C 
CONECT      C2     3 C1   O1   O5  
CONECT      C4     4 O1  1H4C 2H4C 3H4C 
CONECT      C1B    3 C2B  N1B  N2B 
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  N1B  H5B 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
CONECT      O2B    2 C2B  HB  
CONECT      O3B    2 C3B  HC  
CONECT      O4B    2 C4B  HD  
CONECT      N1B    3 C1B  C5B  C8B 
CONECT      O6B    2 C6B  H6B 
CONECT      N2B    3 C1B  C7B  HA  
CONECT      C7B    3 C1   N2B  C8B 
CONECT      C8B    3 N1B  C7B  H8B 
CONECT      O1     2 C2   C4  
CONECT      O5     1 C2  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
CONECT      H2B    1 C2B 
CONECT      HA     1 N2B 
CONECT      H3B    1 C3B 
CONECT      HB     1 O2B 
CONECT      H4B    1 C4B 
CONECT      HC     1 O3B 
CONECT      H5B    1 C5B 
CONECT      HD     1 O4B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H6B    1 O6B 
CONECT      H8B    1 C8B 
END
HET    GI2             36
HETNAM     GI2 METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI2    C11 H17 N2 O6

RESIDUE   GI3     30
CONECT      C1     3 C2   N10  N1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   HA  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C80    3 N10  C7   H80 
CONECT      O3     2 C3   HB  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      N10    3 C1   C80  C5  
CONECT      O4     2 C4   HC  
CONECT      C5     4 C4   N10  C6   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      N1     3 C1   C7   H1  
CONECT      C7     3 C80  N1   C8  
CONECT      C8     3 C7   O8   O9  
CONECT      O8     2 C8   H8  
CONECT      O9     1 C8  
CONECT      H2     1 C2  
CONECT      H1     1 N1  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
CONECT      H4     1 C4  
CONECT      H80    1 C80 
CONECT      H5     1 C5  
CONECT      HC     1 O4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
xxCONECT      H8     1 O8  
END
HET    GI3             30
HETNAM     GI3 CARBOXYLATE-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI3    C9 H13 N2 O6

RESIDUE   GI4     33
CONECT      C1     4 C7B  C2  1H1C 2H1C 
CONECT      C1B    3 C2B  N1B  N2B 
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  N1B  H5B 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
CONECT      O2B    2 C2B  HB  
CONECT      O3B    2 C3B  HC  
CONECT      O4B    2 C4B  HD  
CONECT      N1B    3 C1B  C5B  C8B 
CONECT      O6B    2 C6B  H6B 
CONECT      N2B    3 C1B  C7B  HA  
CONECT      C7B    3 C1   N2B  C8B 
CONECT      C8B    3 N1B  C7B  H8B 
CONECT      C2     3 C1   O1   O5  
CONECT      O1     1 C2  
CONECT      O5     2 C2   H5  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H2B    1 C2B 
CONECT      HA     1 N2B 
CONECT      H3B    1 C3B 
CONECT      HB     1 O2B 
CONECT      H4B    1 C4B 
CONECT      HC     1 O3B 
CONECT      H5B    1 C5B 
CONECT      HD     1 O4B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H6B    1 O6B 
CONECT      H8B    1 C8B 
xxCONECT      H5     1 O5  
END
HET    GI4             33
HETNAM     GI4 METHYL ACETIC ACID-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI4    C10 H15 N2 O6

RESIDUE   GIL     76
CONECT      C1     3 C6   C7   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   O1  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C1   N1   N2  
CONECT      N1     3 C7  1H1N 2H1N 
CONECT      N2     1 C7  
CONECT      C11    3 C12  N3   O1  
CONECT      C12    3 C11  C13  F1  
CONECT      N3     2 C11  C15 
CONECT      C13    3 C12  C14  N4  
CONECT      O1     2 C5   C11 
CONECT      C14    3 C13  C15  F2  
CONECT      C15    3 N3   C14  O2  
CONECT      N4     3 C13  C10  C16 
CONECT      O2     2 C15  C21 
CONECT      F1     1 C12 
CONECT      F2     1 C14 
CONECT      C21    3 O2   C22  C26 
CONECT      C22    3 C21  C23  C29 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  C8  
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C21  C25  H26 
CONECT      C29    3 C22  O3   O4  
CONECT      O3     2 C29  HA  
CONECT      O4     1 C29 
CONECT      C8     3 C24  O5   N5  
CONECT      C10    4 N4   C17  C18  H10 
CONECT      C16    4 N4   C19  C20  H16 
CONECT      C17    4 C10 1H17 2H17 3H17 
CONECT      C18    4 C10 1H18 2H18 3H18 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C20    4 C16 1H20 2H20 3H20 
CONECT      O5     1 C8  
CONECT      N5     3 C8   H5   C9  
CONECT      C9     4 N5  1H9C 2H9C  C27 
CONECT      C27    4 C9   H27  C28  C30 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C30    4 C27 1H30 2H30 3H30 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT      H10    1 C10 
CONECT      H16    1 C16 
CONECT      H26    1 C26 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
xxCONECT      HA     1 O3  
CONECT      H5     1 N5  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    GIL             76
HETSYN     GIL PD0297121
HETNAM     GIL 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-
HETNAM   2 GIL (DIISOPROPYLAMINO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-
HETNAM   3 GIL [(ISOBUTYLAMINO)CARBONYL]BENZOIC ACID
FORMUL      GIL    C30 H34 N5 O5 F2

RESIDUE   GIM     27
CONECT      C1     3 C2   N10  N1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      N10    3 C1   C5   C8  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 N10  C4   C6   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      C7     3 C8   N1   H7  
CONECT      C8     3 N10  C7   H8  
CONECT      N1     3 C1   C7   H1  
CONECT      O3     2 C3   HB  
CONECT      O2     2 C2   HA  
CONECT      O4     2 C4   HC  
CONECT      O6     2 C6   H6  
CONECT      H2     1 C2  
CONECT      H1     1 N1  
CONECT      H3     1 C3  
CONECT      HA     1 O2  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H4     1 C4  
CONECT      HB     1 O3  
CONECT      HC     1 O4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT      H7     1 C7  
END
HET    GIM             27
HETSYN     GIM (5S,6S,7R,8R)-5-(HYDROXYMETHYL)-1,5,6,7,8,8A-
HETSYN   2 GIM HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
HETNAM     GIM GLUCOIMIDAZOLE
FORMUL      GIM    C8 H13 N2 O4

RESIDUE   GIN     53
CONECT      C12    3 O14  C01  N13 
CONECT      C16    3 C17  N13  C21 
CONECT      C19    3 C18  C24  C20 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C16  C20  H21 
CONECT      C24    4 C19  C30 1H24 2H24 
CONECT      C30    4 C24  C31 1H30 2H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C32    4 C33  N11 1H32 2H32 
CONECT      C33    3 C32  C38  C34 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C34  C36  H35 
CONECT      C01    3 C12  C06  C02 
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  N11 
CONECT      N11    3 C32  C06 HN11 
CONECT      N13    3 C12  C16 HN13 
CONECT      O14    1 C12 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C19  C17  C23 
CONECT      C23    4 C18  F27  F29  F28 
CONECT      F27    1 C23 
CONECT      F28    1 C23 
CONECT      F29    1 C23 
CONECT      C36    3 C35  O41  N37 
CONECT      N37    3 C36  C38 HN37 
CONECT      C38    3 C33  N37  H38 
CONECT      O41    1 C36 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H02    1 C02 
CONECT      H03    1 C03 
CONECT      H04    1 C04 
CONECT      H05    1 C05 
CONECT     HN11    1 N11 
CONECT     HN13    1 N13 
CONECT      H17    1 C17 
CONECT     HN37    1 N37 
CONECT      H38    1 C38 
END
HET    GIN             53
HETNAM     GIN 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-
HETNAM   2 GIN PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
FORMUL      GIN    C23 H22 N3 O2 F3

RESIDUE   GIO     21
CONECT      OP     1 CP  
CONECT      CP     3 OP   CAP  N   
CONECT      CAP    4 CP   CBP  NP   HAP 
CONECT      CBP    4 CAP  CGP 1HBP 2HBP 
CONECT      CGP    4 CBP  CDP 1HGP 2HGP 
CONECT      CDP    4 CGP  NP  1HDP 2HDP 
CONECT      NP     3 CAP  CDP  C   
CONECT      C      3 NP   O    CA  
CONECT      O      1 C   
CONECT      CA     4 C    N   1HAC 2HAC 
CONECT      N      3 CP   CA   H   
CONECT      HAP    1 CAP 
CONECT      H      1 N   
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     1HGP    1 CGP 
CONECT     2HGP    1 CGP 
CONECT     1HDP    1 CDP 
CONECT     2HDP    1 CDP 
CONECT     1HAC    1 CA  
CONECT     2HAC    1 CA  
END
HET    GIO             21
HETSYN     GIO (8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE
HETNAM     GIO CYCLO-(GLYCINE-L-PROLINE) INHIBITOR
FORMUL      GIO    C7 H10 N2 O2

RESIDUE   GIP     54
CONECT      C      3 OT1  OT2  CA  
CONECT      OT1    2 C   1HOT 
CONECT      OT2    1 C   
CONECT      N      3 CA  1NH1 2NH1 
CONECT      CA     4 C    N    CB  1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CB2    4 SG2  CA2 1HB2 2HB2 
CONECT      SG2    2 CB2  CD2 
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE   N2  
CONECT      OE     1 CD  
CONECT      N2     3 CD   CA2 1HN2 
CONECT      CA2    4 CB2  N2   C2   HA2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3  1HO3 
CONECT      NE2    3 OF2  CD2  CG2 
CONECT      OF2    2 NE2 HOF2 
CONECT      CD2    4 SG2  NE2  OZ1  HD2 
CONECT      OZ1    2 CD2 HOZ1 
CONECT      CG2    3 NE2  CL1  CL2 
CONECT      CL1    3 CG2  CM1  HL1 
CONECT      CL2    3 CG2  CM2  HL2 
CONECT      CM1    3 CL1  CZ   HM1 
CONECT      CM2    3 CL2  CZ   HM2 
CONECT      CZ     3 CM1  CM2  I   
CONECT      I      1 CZ  
CONECT      HM1    1 CM1 
CONECT      HM2    1 CM2 
CONECT      HL1    1 CL1 
CONECT      HL2    1 CL2 
CONECT     HOF2    1 OF2 
CONECT     HOZ1    1 OZ1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HN2    1 N2  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     1NH1    1 N   
CONECT     2NH1    1 N   
CONECT     1HOT    1 OT1 
CONECT     1HO3    1 O32 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HN3    1 N3  
CONECT      HD2    1 CD2 
CONECT      HA2    1 CA2 
END
HET    GIP             54
HETNAM     GIP S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)GLUTATHIONE
FORMUL      GIP    C17 H23 N4 O8 I1 S1

RESIDUE   GIQ     25
CONECT      N3A    3 C    C3A  C2A 
CONECT      C3A    3 N3A  C4A  C1A 
CONECT      C1A    3 C3A  C10  N1A 
CONECT      N1A    2 C1A  C2A 
CONECT      C      4 N3A  H2   H1   H3  
CONECT      C4A    3 C3A  H4A  C5A 
CONECT      C5A    3 C4A  H5A  C6A 
CONECT      C6A    3 C5A  N6A  C10 
CONECT      C10    3 C1A  C6A  C9A 
CONECT      N6A    2 C6A  C7A 
CONECT      C7A    3 N6A  H7A  C8A 
CONECT      C8A    3 C7A  C9A  H8A 
CONECT      C9A    3 C10  C8A  H9A 
CONECT      N10    3 C2A 1H10 2H10 
CONECT      C2A    3 N3A  N1A  N10 
CONECT      H1     1 C   
CONECT      H2     1 C   
CONECT      H3     1 C   
CONECT      H5A    1 C5A 
CONECT      H4A    1 C4A 
CONECT      H7A    1 C7A 
CONECT      H8A    1 C8A 
CONECT      H9A    1 C9A 
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
END
HET    GIQ             25
HETSYN     GIQ 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE
HETNAM     GIQ 3-METHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-AMINE
FORMUL      GIQ    C11 H10 N4

RESIDUE   GIR     23
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2  CL1   C4   H3  
CONECT     CL1     1 C3  
CONECT      C4     4 C3   O5   C6   H4  
CONECT      O5     2 C4   HO5 
CONECT      C6     3 C4   N7   C8  
CONECT      N7     3 C6   C10  HN7 
CONECT      C8     3 C6   N9   H8  
CONECT      N9     2 C8   C10 
CONECT      C10    3 N7   N9   N11 
CONECT      N11    3 C10 1H11 2H11 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO5    1 O5  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
END
HET    GIR             23
HETNAM     GIR GIRODAZOLE
FORMUL      GIR    C6 H11 N4 O1 CL1

RESIDUE   GIS     34
CONECT      C1     3 O1   C2   OXT 
CONECT      O1     1 C1  
CONECT      OXT    2 C1   HXT 
CONECT      C2     3 C1   C3   C8  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C6   N1  
CONECT      C6     3 C4   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C2   C7   C9  
CONECT      C9     4 C8   C10 CL    H9  
CONECT      C10    3 C9   O2   O3  
CONECT      O2     1 C10 
CONECT      O3     2 C10  C11 
CONECT      C11    4 O3   C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      N1     3 C4   C5   HN1 
CONECT      C5     3 N1   N2   N3  
CONECT      N2     2 C5   HN2 
CONECT      N3     3 C5  1HN3 2HN3 
CONECT     CL      1 C9  
CONECT      HXT    1 OXT 
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    GIS             34
HETNAM     GIS ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE
FORMUL      GIS    C12 H14 N3 O4 CL1

RESIDUE   GKD     62
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      C2     3 N2   N1   N3  
CONECT      N1     3 C2   C6   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   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*  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*  O5* 1H5* 2H5* 
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  O3B  O1B 
CONECT      O2B    1 PB  
CONECT      O3B    2 PB   H3B 
CONECT      O1B    2 PB   C1G 
CONECT      C1G    4 O1B  O5G  C2G  H1G 
CONECT      O5G    2 C1G  C5G 
CONECT      C5G    4 O5G  C6G  C4G  H5G 
CONECT      C6G    4 C5G  O6A 1H6G 2H6G 
CONECT      O6A    2 C6G  H6A 
CONECT      C2G    4 C1G  O2G  C3G  H2G 
CONECT      O2G    2 C2G  HC  
CONECT      C3G    4 C2G  H3G  O3G  C4G 
CONECT      O3G    2 C3G  HD  
CONECT      C4G    3 C5G  C3G  O4G 
CONECT      O4G    1 C4G 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H1     1 N1  
CONECT      H8     1 C8  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1G    1 C1G 
CONECT      H2G    1 C2G 
CONECT      H5G    1 C5G 
CONECT     1H6G    1 C6G 
CONECT     2H6G    1 C6G 
CONECT      H6A    1 O6A 
CONECT      HC     1 O2G 
CONECT      H3G    1 C3G 
CONECT      HD     1 O3G 
xxCONECT      H1A    1 O1A 
xxCONECT      H3B    1 O3B 
END
HET    GKD             62
HETNAM     GKD GUANOSINE 5'-DIPHOSPHATE-4-KETO-BETA-L-GULOSE
FORMUL      GKD    C16 H23 N5 O16 P2

RESIDUE   GKE     64
CONECT      N2     31H2N 2HA   C2  
CONECT      C2     3 N2   N1   N3  
CONECT      N1     3 C2   HA   C6  
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   HB   N9  
CONECT      N9     3 C4   C8   C1* 
CONECT      C1*    4 N9   O4*  HC   C2* 
CONECT      C2*    4 C1*  HD   O2*  C3* 
CONECT      O2*    2 C2*  H2* 
CONECT      C3*    4 C2*  HE   O3*  C4* 
CONECT      O3*    2 C3*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  HF  
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1HA  2HB  
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  O3B  O1B 
CONECT      O2B    1 PB  
CONECT      O3B    2 PB   H3B 
CONECT      O1B    2 PB   C1G 
CONECT      C1G    4 O1B  O5G  C2G  HG  
CONECT      O5G    2 C1G  C5G 
CONECT      C5G    4 O5G  C6G  C4G  HI  
CONECT      C6G    4 C5G  O6A 1HB  2HC  
CONECT      O6A    2 C6G  H6A 
CONECT      C2G    4 C1G  O2G  C3G  HH  
CONECT      O2G    2 C2G  H2G 
CONECT      C3G    4 C2G  O3G  C4G  H3G 
CONECT      O3G    2 C3G  HJ  
CONECT      C4G    4 C5G  C3G  O4G  H4G 
CONECT      O4G    2 C4G  HK  
CONECT     1H2N    1 N2  
CONECT     2HA     1 N2  
CONECT      HA     1 N1  
CONECT      HB     1 C8  
CONECT      HC     1 C1* 
CONECT      HD     1 C2* 
CONECT      H2*    1 O2* 
CONECT      HE     1 C3* 
CONECT      H3*    1 O3* 
CONECT      HF     1 C4* 
CONECT     1HA     1 C5* 
CONECT     2HB     1 C5* 
CONECT      HG     1 C1G 
CONECT      HH     1 C2G 
CONECT      HI     1 C5G 
CONECT     1HB     1 C6G 
CONECT     2HC     1 C6G 
CONECT      H4G    1 C4G 
CONECT      H6A    1 O6A 
CONECT      H2G    1 O2G 
CONECT      H3G    1 C3G 
CONECT      HJ     1 O3G 
CONECT      HK     1 O4G 
xxCONECT      H1A    1 O1A 
xxCONECT      H3B    1 O3B 
END
HET    GKE             64
HETNAM     GKE GUANOSINE 5'-DIPHOSPHATE-BETA-L-GULOSE
FORMUL      GKE    C16 H25 N5 O16 P2

RESIDUE   GKR     22
CONECT      O1B    1 C1  
CONECT      O1A    1 C1  
CONECT      C1     3 O1B  O1A  C2  
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2  1HO2 
CONECT      C3     4 C2   O3   C4  1H3  
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3   C5   O4  2H4  
CONECT      O4     2 C4  1H4  
CONECT      O5     2 C5  1HO5 
CONECT      C5     4 C4   O5   C6  1H5  
CONECT      C6     3 C5   O6A  O6B 
CONECT      O6A    1 C6  
CONECT      O6B    1 C6  
CONECT     1H4     1 O4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1HO3    1 O3  
CONECT     1HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     1HO5    1 O5  
CONECT     1H5     1 C5  
END
HET    GKR             22
HETNAM     GKR D-GLUCARATE
FORMUL      GKR    C6 H8 O8 2-

RESIDUE   GL1     29
CONECT      C1     4 O5   O1   C2   H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O1     2 C1   P   
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      P      4 O1   O1P  O2P  O3P 
CONECT      O1P    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      O3P    1 P   
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
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    GL1             29
HETSYN     GL1 ALPHA-D-GALACTOSE-1-PHOSPHATE
HETNAM     GL1 1-O-PHOSPHONO-BETA-L-ALLOPYRANOSE
FORMUL      GL1    C6 H13 O9 P1

RESIDUE   GL2     31
CONECT      C1     4 C2   O5   N2   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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O5     2 C1   C5  
CONECT      N2     3 C1   C8   HN2 
CONECT      C8     3 N2   O8   N1  
CONECT      O8     1 C8  
CONECT      N1     3 C8   C7   N3  
CONECT      C7     3 C1   N1   O7  
CONECT      O7     1 C7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HN2    1 N2  
CONECT      N3     3 N1  1HN3 2HN3 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    GL2             31
HETNAM     GL2 3-AMINO-8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-
HETNAM   2 GL2 DIAZA-SPIRO[4.5]DECANE-2,4-DIONE
FORMUL      GL2    C8 H13 N3 O7

RESIDUE   GL3     10
CONECT      CA     4 N    C   1HA  2HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    S   
CONECT      O      1 C   
CONECT      S      2 C    HS  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HS     1 S   
END
HET    GL3             10
HETNAM     GL3 THIOGLYCIN
FORMUL      GL3    C2 H5 N1 O1 S1

RESIDUE   GL4     29
CONECT      C1     4 C2   O5   N2   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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O5     2 C1   C5  
CONECT      N2     3 C1   C8   HN2 
CONECT      C8     3 N2   S8   N1  
CONECT      S8     1 C8  
CONECT      N1     3 C8   C7   HN1 
CONECT      C7     3 C1   N1   O7  
CONECT      O7     1 C7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    GL4             29
HETNAM     GL4 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2-THIOXO-6-OXA-1,3-
HETNAM   2 GL4 DIAZA-SPIRO[4.5]DECAN-4-ONE
FORMUL      GL4    C8 H12 N2 O6 S1

RESIDUE   GL5     30
CONECT      C1     4 C2   O5   N2   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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O5     2 C1   C5  
CONECT      N2     3 C1   C8   HN2 
CONECT      C8     3 N2   O8   N1  
CONECT      O8     1 C8  
CONECT      N1     3 C8   C7   O9  
CONECT      C7     3 C1   N1   O7  
CONECT      O7     1 C7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HN2    1 N2  
CONECT      O9     2 N1   HO9 
CONECT      HO9    1 O9  
END
HET    GL5             30
HETNAM     GL5 3,8,9,10-TETRAHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIAZA-
HETNAM   2 GL5 SPIRO[4.5]DECANE-2,4-DIONE
FORMUL      GL5    C8 H12 N2 O8

RESIDUE   GL6     36
CONECT      P      4 N1   O11  O13  O12 
CONECT      O11    1 P   
CONECT      O13    2 P    C16 
CONECT      O12    2 P    C15 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C5   C1  
CONECT      O6     2 HO6  C6  
CONECT      N1     3 P    C1   HN1 
CONECT      C1     4 O5   N1   H1   C2  
CONECT      C15    4 O12 1H15 2H15 3H15 
CONECT      C16    4 O13 1H16 2H16 3H16 
CONECT      C2     4 O2   C1   H2   C3  
CONECT      C3     4 O3   C2   H3   C4  
CONECT      C4     4 O4   C3   C5   H4  
CONECT      C5     4 O5   C4   C6   H5  
CONECT      C6     4 O6   C5  1H6  2H6  
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
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    GL6             36
HETNAM     GL6 (3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-
HETNAM   2 GL6 YL)-PHOSPHORAMIDIC ACID DIMETHYL ESTER
FORMUL      GL6    C8 H18 N1 O8 P1

RESIDUE   GL7     32
CONECT      C1     4 C2   O5   N2   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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O5     2 C1   C5  
CONECT      N2     3 C1   C8   HN2 
CONECT      C8     3 N2   O8   N1  
CONECT      O8     1 C8  
CONECT      N1     3 C8   C7   C9  
CONECT      C7     3 C1   N1   O7  
CONECT      O7     1 C7  
CONECT      C9     4 N1  1H9  2H9  3H9  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HN2    1 N2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    GL7             32
HETNAM     GL7 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-3-METHYL-6-OXA-1,3-
HETNAM   2 GL7 DIAZA-SPIRO[4.5]DECANE-2,4-DIONE
FORMUL      GL7    C9 H14 N2 O7

RESIDUE   GL8     76
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6   O1   H5  
CONECT      C6     4 C1   C5   C12  C14 
CONECT      C7     3 C8   C13  O2  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C15  H9  
CONECT      C10    3 C15  N1   H10 
CONECT      C11    4 C12  N1  1H11 2H11 
CONECT      C12    4 C6   C11 1H12 2H12 
CONECT      C13    3 C7   C14  O1  
CONECT      C14    3 C6   C13  C15 
CONECT      C15    3 C9   C10  C14 
CONECT      C16    4 O2  1H16 2H16 3H16 
CONECT      C17    4 C18  N1  1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  N2  1H24 2H24 
CONECT      C25    3 C26  O25  N2  
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  C32 
CONECT      C32    3 C31  O32  N2  
CONECT      O1     2 C5   C13 
CONECT      O2     2 C7   C16 
CONECT      O3     2 C3   HA  
CONECT      O25    1 C25 
CONECT      O32    1 C32 
CONECT      N1     3 C10  C11  C17 
CONECT      N2     3 C24  C25  C32 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      HA     1 O3  
CONECT      H5     1 C5  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
END
HET    GL8             76
HETSYN     GL8 (4AR,6S,8AR)-11-[8-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-
HETSYN   2 GL8 2-YL)OCTYL]-6-HYDROXY-3-METHOXY-5,6,9,10-TETRAHYDRO-
HETSYN   3 GL8 4AH-[1]BENZOFURO[3A,3,2-EF][2]BENZAZEPIN-11-IUM
HETNAM     GL8 GALANTHAMINE DERIVATIVE
FORMUL      GL8    C32 H37 N2 O5 1+

RESIDUE   GL9     36
CONECT      C1     4 C2   O5   N2   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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O5     2 C1   C5  
CONECT      N2     3 C1   C8   HN2 
CONECT      C8     3 N2   O8   N1  
CONECT      O8     1 C8  
CONECT      N1     3 C8   C7   N3  
CONECT      C7     3 C1   N1   O7  
CONECT      O7     1 C7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HN2    1 N2  
CONECT      N3     3 N1   C9   HN3 
CONECT      HN3    1 N3  
CONECT      C9     3 N3   O9   C10 
CONECT      O9     1 C9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    GL9             36
HETNAM     GL9 N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA-
HETNAM   2 GL9 1,3-DIAZA-SPIRO[4.5]DEC-3-YL-ACETAMIDE
FORMUL      GL9    C10 H15 N3 O8

RESIDUE   GLA     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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    GLA             24
HETNAM     GLA ALPHA D-GALACTOSE
FORMUL      GLA    C6 H12 O6

RESIDUE   GLB     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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    GLB             24
HETNAM     GLB BETA-D-GALACTOSE
FORMUL      GLB    C6 H12 O6

RESIDUE   GLC     24
CONECT      C1     4 O5   H1   C2   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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    GLC             24
HETNAM     GLC GLUCOSE
FORMUL      GLC    C6 H12 O6

RESIDUE   GLD     22
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  1H4  2H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O5     2 C1   C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
END
HET    GLD             22
HETNAM     GLD 4,6-DIDEOXYGLUCOSE
FORMUL      GLD    C6 H12 O4

RESIDUE   GLE     58
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      O1     2 C1   C11 
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   P2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   C31 
CONECT      C31    4 O3   C32 1H31 2H31 
CONECT      C32    4 C31  F32  F31  F33 
CONECT      F31    1 C32 
CONECT      F32    1 C32 
CONECT      F33    1 C32 
CONECT      P2     4 O2   O22  O23  O21 
CONECT      O21    1 P2  
CONECT      O22    2 P2   HO2 
CONECT      C2P    4 O23 1H2P 2H2P 3H2P 
CONECT      O23    2 P2   C2P 
CONECT      C11    4 O1   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
xxCONECT      HO2    1 O22 
CONECT     1H2P    1 C2P 
CONECT     2H2P    1 C2P 
CONECT     3H2P    1 C2P 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    GLE             58
HETNAM     GLE 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL
FORMUL      GLE    C16 H32 O6 F3 P1

RESIDUE   GLF     23
CONECT      C1     4 C2   F1   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  1H6  2H6  
CONECT      F1     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      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    GLF             23
HETNAM     GLF 1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE
FORMUL      GLF    C6 H11 O5 F1

RESIDUE   GLG     27
CONECT      C1     4 C2   O5   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     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
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      N      3 C7  1HN  2HN  
CONECT      C7     3 C1   N    O7  
CONECT      O7     1 C7  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    GLG             27
HETNAM     GLG ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ACID AMIDE
FORMUL      GLG    C7 H13 N1 O6

RESIDUE   GLH     56
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      C      3 CA   O    OXT 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     3 CG   OE1  N1  
CONECT      OE1    1 CD  
CONECT      N1     3 CD   C1   C2  
CONECT      O      1 C   
CONECT      O1     1 C1  
CONECT      C1     3 N1   O1   N2  
CONECT      C2     4 N1   C3   C7   HC2 
CONECT      N2     3 C1   C8   HN2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C7     4 C2   C6  1HC7 2HC7 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      C8     4 N2   C9   C13  HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C13    4 C8   C12 1H13 2H13 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HCA    1 CA  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT      HC2    1 C2  
CONECT      HN2    1 N2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      HXT    1 OXT 
END
HET    GLH             56
HETNAM     GLH N-5-CYCLOHEXYL-N-5-[(CYCLOHEXYLAMINO)CARBONYL]GLUTAMINE
FORMUL      GLH    C18 H31 N3 O4

RESIDUE   GLI     88
CONECT      N      3 CA1 1HN  2HN  
CONECT      CA1    4 N    CB1  C1   HA1 
CONECT      CB1    4 CA1 1HB1 2HB1 3HB1 
CONECT      C1     3 CA1  O1   N2  
CONECT      O1     1 C1  
CONECT      N2     3 C1   CA2  HN2 
CONECT      CA2    4 N2   CB2  C2   HA2 
CONECT      CB2    4 CA2 1HB2 2HB2 3HB2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   CB3  C3   HA3 
CONECT      CB3    4 CA3  CG3 1HB3 2HB3 
CONECT      CG3    3 CB3 CD31 CD32 
CONECT     CD31    3 CG3 CE31 1HD3 
CONECT     CD32    3 CG3 CE32 2HD3 
CONECT     CE31    3CD31  CZ3 1HE3 
CONECT     CE32    3CD32  CZ3 2HE3 
CONECT      CZ3    3CE31 CE32  HZ3 
CONECT      C3     4 CA3  O3   CX4  H3  
CONECT      O3     2 C3   HO3 
CONECT      CX4    4 C3   CA4 1HX4 2HX4 
CONECT      CA4    4 CX4  C4  1HA4 2HA4 
CONECT      C4     3 CA4  O4   N5  
CONECT      O4     1 C4  
CONECT      N5     3 C4   CA5  HN5 
CONECT      CA5    4 N5   CB5  C5   HA5 
CONECT      CB5    4 CA5 CG51 CG52  HB5 
CONECT     CG51    4 CB5 1H51 2H51 3H51 
CONECT     CG52    4 CB5 1H52 2H52 3H52 
CONECT      C5     3 CA5  O5   N6  
CONECT      O5     1 C5  
CONECT      N6     3 C5   CA6  HN6 
CONECT      CA6    4 N6   CB6  C6   HA6 
CONECT      CB6    4 CA6 CG61 CG62  HB6 
CONECT     CG61    4 CB6 1H61 2H61 3H61 
CONECT     CG62    4 CB6 1H62 2H62 3H62 
CONECT      C6     3 CA6  O6   OM6 
CONECT      O6     1 C6  
CONECT      OM6    2 C6   CM6 
CONECT      CM6    4 OM6 1HM6 2HM6 3HM6 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT      HA3    1 CA3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     1HD3    1CD31 
CONECT     2HD3    1CD32 
CONECT     1HE3    1CE31 
CONECT     2HE3    1CE32 
CONECT      HZ3    1 CZ3 
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1HX4    1 CX4 
CONECT     2HX4    1 CX4 
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT      HN5    1 N5  
CONECT      HA5    1 CA5 
CONECT      HB5    1 CB5 
CONECT     1H51    1CG51 
CONECT     2H51    1CG51 
CONECT     3H51    1CG51 
CONECT     1H52    1CG52 
CONECT     2H52    1CG52 
CONECT     3H52    1CG52 
CONECT      HN6    1 N6  
CONECT      HA6    1 CA6 
CONECT      HB6    1 CB6 
CONECT     1H61    1CG61 
CONECT     2H61    1CG61 
CONECT     3H61    1CG61 
CONECT     1H62    1CG62 
CONECT     2H62    1CG62 
CONECT     3H62    1CG62 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
END
HET    GLI             88
HETSYN     GLI SKF 107457
HETNAM     GLI ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VAL-VAL-OME
FORMUL      GLI    C29 H47 N5 O7

RESIDUE   GLL     16
CONECT      C1     3 N1   N2   O1  
CONECT      O1     1 C1  
CONECT      N1     3 C1   C2   HN1 
CONECT      N2     3 C1   C3   HN2 
CONECT      C2     4 N1   N1'  C3   H2  
CONECT      C3     4 N2   C2   N2'  H3  
CONECT      N1'    3 C2   C1' 'HN1 
CONECT      N2'    3 C3   C1' 'HN2 
CONECT      C1'    3 N1'  N2'  O1' 
CONECT      O1'    1 C1' 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     'HN1    1 N1' 
CONECT     'HN2    1 N2' 
END
HET    GLL             16
HETNAM     GLL GLYCOLURIL
FORMUL      GLL    C4 H6 N4 O2

RESIDUE   GLM     12
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O    CM  
CONECT      O      1 C   
CONECT      CM     4 C   1HM  2HM  3HM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    GLM             12
HETNAM     GLM 1-AMINO-PROPAN-2-ONE
FORMUL      GLM    C3 H7 N1 O1

RESIDUE   GLN     20
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  NE2 
CONECT      OE1    1 CD  
CONECT      NE2    3 CD  1HE2 2HE2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE2    1 NE2 
CONECT     2HE2    1 NE2 
xxCONECT      HXT    1 OXT 
END
HET    GLN             20
HETNAM     GLN GLUTAMINE
FORMUL      GLN    C5 H10 N2 O3

RESIDUE   GLO     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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    GLO             24
HETNAM     GLO D-GLUCOSE IN LINEAR FORM
FORMUL      GLO    C6 H12 O6

RESIDUE   GLP     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  1H6  2H6  
CONECT      O1     2 C1   HO1 
CONECT      N2     3 C2  1HN2 2HN2 
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    GLP             30
HETNAM     GLP GLUCOSAMINE 6-PHOSPHATE
FORMUL      GLP    C6 H14 N1 O8 P1

RESIDUE   GLQ     18
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    HXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HE2 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE2    1 OE2 
CONECT      HXT    1 C   
END
HET    GLQ             18
HETNAM     GLQ 4-AMINO-5-OXO-PENTANOIC ACID
FORMUL      GLQ    C5 H9 N1 O3

RESIDUE   GLR     19
CONECT      O1B    1 C1  
CONECT      O1A    1 C1  
CONECT      C1     3 O1B  O1A  C2  
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2  1HO2 
CONECT      C3     4 C2   O3   C4  1H3  
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      O5     1 C5  
CONECT      C5     3 C4   O5   C6  
CONECT      C6     3 C5   O6A  O6B 
CONECT      O6A    1 C6  
CONECT      O6B    1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1HO3    1 O3  
CONECT     1HO2    1 O2  
CONECT     1H2     1 C2  
END
HET    GLR             19
HETNAM     GLR 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE
FORMUL      GLR    C6 H6 O7 2-

RESIDUE   GLS     29
CONECT      C1     4 C2   O5   N2   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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O5     2 C1   C5  
CONECT      N2     3 C1   C8   HN2 
CONECT      C8     3 N2   O8   N1  
CONECT      O8     1 C8  
CONECT      N1     3 C8   C7   HN1 
CONECT      C7     3 C1   N1   O7  
CONECT      O7     1 C7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    GLS             29
HETNAM     GLS BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN
FORMUL      GLS    C8 H12 N2 O7

RESIDUE   GLT     24
CONECT      C1     4 C2   S5   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   S5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      S5     2 C1   C5  
CONECT      O1     2 C1   HO1 
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      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    GLT             24
HETNAM     GLT 5-DEOXY-5-THIO-ALPHA-D-GLUCOSE
FORMUL      GLT    C6 H12 O5 S1

RESIDUE   GLU     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      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
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      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE2    1 OE2 
xxCONECT      HXT    1 OXT 
END
HET    GLU             19
HETNAM     GLU GLUTAMIC ACID
FORMUL      GLU    C5 H9 N1 O4

RESIDUE   GLV      7
CONECT      C1     3 O1   C2   H1  
CONECT      O1     1 C1  
CONECT      C2     3 C1   O2   O3  
CONECT      O2     1 C2  
CONECT      O3     2 C2   HO3 
xxCONECT      HO3    1 O3  
CONECT      H1     1 C1  
END
HET    GLV              7
HETSYN     GLV GLYOXALATE, GLYOXYLATE
HETNAM     GLV GLYOXYLIC ACID
FORMUL      GLV    C2 H2 O3

RESIDUE   GLW     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  1H6  2H6  3H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O5     2 C1   C5  
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      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    GLW             23
HETNAM     GLW 6-DEOXYGLUCOSE
FORMUL      GLW    C6 H12 O5

RESIDUE   GLX      9
CONECT      N      1 CA  
CONECT      CA     3 N    C    CB  
CONECT      C      2 CA   O   
CONECT      O      1 C   
CONECT      CB     2 CA   CG  
CONECT      CG     2 CB   CD  
CONECT      CD     3 CG   AE1  AE2 
CONECT      AE1    1 CD  
CONECT      AE2    1 CD  
END
HET    GLX              9
HETNAM     GLX GLU/GLN AMBIGUOUS
FORMUL      GLX    C5 H19/2 N3/2 O7/2

RESIDUE   GLY     10
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HXT    1 OXT 
END
HET    GLY             10
HETNAM     GLY GLYCINE
FORMUL      GLY    C2 H5 N1 O2

RESIDUE   GLZ      9
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O    HXT 
CONECT      O      1 C   
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HXT    1 C   
END
HET    GLZ              9
HETNAM     GLZ AMINO-ACETALDEHYDE
FORMUL      GLZ    C2 H5 N1 O1

RESIDUE   GM1     11
CONECT      C1     3 O1   N1   C2  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      O1     1 C1  
CONECT      C2     4 C1   N2  1H2  2H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GM1             11
HETSYN     GM1 GLYCINAMID
HETNAM     GM1 AMINOMETHYLAMIDE
FORMUL      GM1    C2 H6 N2 O1

RESIDUE   GM2    102
CONECT      C1     4 O1   C2   O5   H1  
CONECT      O1     2 C1   CB1 
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O5     2 C1   C5  
CONECT      CB1    4 O1  1HB1 2HB1  CB2 
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 O5   C4   C6   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      CL6    4 CL5  CL7 1HL6 2HL6 
CONECT      CL5    4 CL6  CL4 1HL5 2HL5 
CONECT      CL7    4 CL6  CL8 1HL7 2HL7 
CONECT      CL4    4 CL5  CL3 1HL4 2HL4 
CONECT      CL3    4 CL4  CL2 1HL3 2HL3 
CONECT      CL2    4 CL3  CL1 1HL2 2HL2 
CONECT      CL1    3 CL2  O    N   
CONECT      CB2    4 CB1  CR1  HB2  N   
CONECT      O      1 CL1 
CONECT      N      3 CL1  CB2  H   
CONECT      CR1    4 CB2  OR   CR2  HR1 
CONECT      OR     2 CR1  HR  
CONECT      CR2    4 CR1  CR3 1HR2 2HR2 
CONECT      CR3    4 CR2  CR4 1HR3 2HR3 
CONECT      CR4    4 CR3  CR5 1HR4 2HR4 
CONECT      CR5    4 CR4  CR6 1HR5 2HR5 
CONECT      CR6    4 CR5  CR7 1HR6 2HR6 
CONECT      CR7    4 CR6  CR8 1HR7 2HR7 
CONECT      CR8    4 CR7  CR9 1HR8 2HR8 
CONECT      CR9    4 CR8 CR10 1HR9 2HR9 
CONECT     CR10    3 CR9 CR11  HC' 
CONECT     CR11    2CR10 CR12 
CONECT     CR12    2CR11 CR13 
CONECT     CR13    2CR12 CR14 
CONECT     CR14    2CR13 CR15 
CONECT     CR15    2CR14 CR16 
CONECT     CR16    2CR15 CR17 
CONECT     CR17    1CR16 
CONECT      CL8    4 CL7  CL9 1HL8 2HL8 
CONECT      CL9    4 CL8 CL10 1HL9 2HL9 
CONECT     CL10    2 CL9 CL11 
CONECT     CL11    2CL10 CL12 
CONECT     CL12    2CL11 CL13 
CONECT     CL13    2CL12 CL14 
CONECT     CL14    2CL13 CL15 
CONECT     CL15    2CL14 CL16 
CONECT     CL16    2CL15 CL17 
CONECT     CL17    2CL16 CL18 
CONECT     CL18    1CL17 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT     1HL6    1 CL6 
CONECT     2HL6    1 CL6 
CONECT     1HL5    1 CL5 
CONECT     2HL5    1 CL5 
CONECT     1HL7    1 CL7 
CONECT     2HL7    1 CL7 
CONECT     1HL4    1 CL4 
CONECT     2HL4    1 CL4 
CONECT     1HL3    1 CL3 
CONECT     2HL3    1 CL3 
CONECT     1HL2    1 CL2 
CONECT     2HL2    1 CL2 
CONECT      H      1 N   
CONECT      HB2    1 CB2 
CONECT      HR1    1 CR1 
CONECT      HR     1 OR  
CONECT     1HR2    1 CR2 
CONECT     2HR2    1 CR2 
CONECT     1HR3    1 CR3 
CONECT     2HR3    1 CR3 
CONECT     1HR4    1 CR4 
CONECT     2HR4    1 CR4 
CONECT     1HR5    1 CR5 
CONECT     2HR5    1 CR5 
CONECT     1HR6    1 CR6 
CONECT     2HR6    1 CR6 
CONECT     1HR7    1 CR7 
CONECT     2HR7    1 CR7 
CONECT     1HR8    1 CR8 
CONECT     2HR8    1 CR8 
CONECT     1HR9    1 CR9 
CONECT     2HR9    1 CR9 
CONECT      HC'    1CR10 
CONECT     1HL8    1 CL8 
CONECT     2HL8    1 CL8 
CONECT     1HL9    1 CL9 
CONECT     2HL9    1 CL9 
END
HET    GM2            102
HETNAM     GM2 N-[(1S,2S)-2-HYDROXY-1-({[(2R,3R,4S,5S,6R)-3,4,5-
HETNAM   2 GM2 TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]
HETNAM   3 GM2 OXY}METHYL)OCTADECYL]OCTADECANAMIDE
FORMUL      GM2    C43 H50 N1 O8

RESIDUE   GM3    158
CONECT      OBB    2 CBA  HBB 
CONECT      CBA    4 OBB  CAY  CBC  HBA 
CONECT      CBC    4 CBA  CBD 1HBC 2HBC 
CONECT      CBD    4 CBC  CBE 1HBD 2HBD 
CONECT      CBE    4 CBD  CBF 1HBE 2HBE 
CONECT      CBF    4 CBE  CBG 1HBF 2HBF 
CONECT      CBG    4 CBF  CBH 1HBG 2HBG 
CONECT      CBH    4 CBG  CBI 1HBH 2HBH 
CONECT      CBI    4 CBH  CBJ 1HBI 2HBI 
CONECT      CBJ    4 CBI  CBK 1HBJ 2HBJ 
CONECT      CBK    4 CBJ  CBL 1HBK 2HBK 
CONECT      CBL    4 CBK  CBM 1HBL 2HBL 
CONECT      CBM    4 CBL  CBN 1HBM 2HBM 
CONECT      CBN    4 CBM  CBO 1HBN 2HBN 
CONECT      CBO    4 CBN  CBP 1HBO 2HBO 
CONECT      CBP    4 CBO  CBQ 1HBP 2HBP 
CONECT      CBQ    4 CBP  CB1 1HBQ 2HBQ 
CONECT      CB1    4 CBQ  CB2 1HB1 2HB1 
CONECT      CB2    4 CB1 1HB2 2HB2 3HB2 
CONECT      CAY    4 CBA  CAX  NAZ  HAY 
CONECT      CAX    4 CAY  OAD 1HAX 2HAX 
CONECT      OAD    2 CAX  CAB 
CONECT      CAB    4 OAD  CAO  OAU  HAB 
CONECT      CAO    4 CAB  OAP  CAQ  HAO 
CONECT      OAP    2 CAO  HAP 
CONECT      CAQ    4 CAO  OAR  CAS  HAQ 
CONECT      OAR    2 CAQ  HAR 
CONECT      CAS    4 CAQ  O1   CAT  HAS 
CONECT      O1     2 CAS  H1  
CONECT      CAT    4 CAS  CAV  OAU  HAT 
CONECT      CAV    4 CAT  OAW 1HAV 2HAV 
CONECT      OAW    2 CAV  HAW 
CONECT      OAU    2 CAB  CAT 
CONECT      NAZ    3 CAY  CBR  HAZ 
CONECT      CBR    3 NAZ  OBT  CBS 
CONECT      OBT    1 CBR 
CONECT      CBS    4 CBR  CBU 1HBS 2HBS 
CONECT      CBU    4 CBS  CBV 1HBU 2HBU 
CONECT      CBV    4 CBU 1HBV 2HBV  CBW 
CONECT      CBW    4 CBV 1HBW 2HBW  CBX 
CONECT      CBX    4 CBW 1HBX 2HBX  CBY 
CONECT      CBY    4 CBX 1HBY 2HBY  CBZ 
CONECT      CBZ    4 CBY 1HBZ 2HBZ  CCA 
CONECT      CCA    4 CBZ 1HCA 2HCA  CCB 
CONECT      CCB    4 CCA 1HCB 2HCB  CCC 
CONECT      CCC    4 CCB 1HCC 2HCC  CCD 
CONECT      CCD    4 CCC 1HCD 2HCD  CCE 
CONECT      CCE    4 CCD 1HCE 2HCE  CCF 
CONECT      CCF    4 CCE 1HCF 2HCF  CCG 
CONECT      CCG    4 CCF 1HCG 2HCG  CCH 
CONECT      CCH    4 CCG 1HCH 2HCH  CCI 
CONECT      CCI    4 CCH 1HCI 2HCI  CCJ 
CONECT      CCJ    4 CCI 1HCJ 2HCJ  CCK 
CONECT      CCK    4 CCJ 1HCK 2HCK  CCL 
CONECT      CCL    4 CCK 1HCL 2HCL  CCM 
CONECT      CCM    4 CCL 1HCM 2HCM  CCN 
CONECT      CCN    4 CCM 1HCN 2HCN  CCO 
CONECT      CCO    4 CCN 1HCO 2HCO  CCP 
CONECT      CCP    4 CCO 1HCP 2HCP 3HCP 
CONECT      HBB    1 OBB 
CONECT      HBA    1 CBA 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT      HAY    1 CAY 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     1HBF    1 CBF 
CONECT     2HBF    1 CBF 
CONECT     1HBG    1 CBG 
CONECT     2HBG    1 CBG 
CONECT     1HBH    1 CBH 
CONECT     2HBH    1 CBH 
CONECT     1HBI    1 CBI 
CONECT     2HBI    1 CBI 
CONECT     1HBJ    1 CBJ 
CONECT     2HBJ    1 CBJ 
CONECT     1HBK    1 CBK 
CONECT     2HBK    1 CBK 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT     1HBM    1 CBM 
CONECT     2HBM    1 CBM 
CONECT     1HBN    1 CBN 
CONECT     2HBN    1 CBN 
CONECT     1HBO    1 CBO 
CONECT     2HBO    1 CBO 
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     1HBQ    1 CBQ 
CONECT     2HBQ    1 CBQ 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT      HAZ    1 NAZ 
CONECT      HAB    1 CAB 
CONECT      HAO    1 CAO 
CONECT      HAP    1 OAP 
CONECT      HAQ    1 CAQ 
CONECT      HAR    1 OAR 
CONECT      HAS    1 CAS 
CONECT      H1     1 O1  
CONECT      HAT    1 CAT 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT      HAW    1 OAW 
CONECT     1HBS    1 CBS 
CONECT     2HBS    1 CBS 
CONECT     1HBU    1 CBU 
CONECT     2HBU    1 CBU 
CONECT     1HBV    1 CBV 
CONECT     2HBV    1 CBV 
CONECT     1HBW    1 CBW 
CONECT     2HBW    1 CBW 
CONECT     1HBX    1 CBX 
CONECT     2HBX    1 CBX 
CONECT     1HBY    1 CBY 
CONECT     2HBY    1 CBY 
CONECT     1HBZ    1 CBZ 
CONECT     2HBZ    1 CBZ 
CONECT     1HCA    1 CCA 
CONECT     2HCA    1 CCA 
CONECT     1HCB    1 CCB 
CONECT     2HCB    1 CCB 
CONECT     1HCC    1 CCC 
CONECT     2HCC    1 CCC 
CONECT     1HCD    1 CCD 
CONECT     2HCD    1 CCD 
CONECT     1HCE    1 CCE 
CONECT     2HCE    1 CCE 
CONECT     1HCF    1 CCF 
CONECT     2HCF    1 CCF 
CONECT     1HCG    1 CCG 
CONECT     2HCG    1 CCG 
CONECT     1HCH    1 CCH 
CONECT     2HCH    1 CCH 
CONECT     1HCI    1 CCI 
CONECT     2HCI    1 CCI 
CONECT     1HCJ    1 CCJ 
CONECT     2HCJ    1 CCJ 
CONECT     1HCK    1 CCK 
CONECT     2HCK    1 CCK 
CONECT     1HCL    1 CCL 
CONECT     2HCL    1 CCL 
CONECT     1HCM    1 CCM 
CONECT     2HCM    1 CCM 
CONECT     1HCN    1 CCN 
CONECT     2HCN    1 CCN 
CONECT     1HCO    1 CCO 
CONECT     2HCO    1 CCO 
CONECT     1HCP    1 CCP 
CONECT     2HCP    1 CCP 
CONECT     3HCP    1 CCP 
END
HET    GM3            158
HETNAM     GM3 N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}
HETNAM   2 GM3 TETRACOSANAMIDE
FORMUL      GM3    C50 H99 N1 O8

RESIDUE   GM6     56
CONECT      OAG    2 HAG  NAF 
CONECT      NAF    3 OAG  HAF  CAD 
CONECT      CAD    3 NAF  OAE  CAC 
CONECT      OAE    1 CAD 
CONECT      CAC    4 CAD 1HAC 2HAC  CAB 
CONECT      CAB    4 CAC  HAB  CAK  CAA 
CONECT      CAK    3 CAB  OAL  NAM 
CONECT      OAL    1 CAK 
CONECT      NAM    3 CAK  HAM  CAN 
CONECT      CAN    4 NAM  HAN  CAY  CAO 
CONECT      CAY    3 CAN  OAZ  NBB 
CONECT      OAZ    1 CAY 
CONECT      NBB    3 CAY  HBB  CBA 
CONECT      CBA    4 NBB 1HBA 2HBA 3HBA 
CONECT      CAO    4 CAN 1HAO 2HAO  CAP 
CONECT      CAP    3 CAO  CAT  CAQ 
CONECT      CAT    3 CAP  HAT  NAU 
CONECT      NAU    3 CAT  HAU  CAR 
CONECT      CAR    3 NAU  CAV  CAQ 
CONECT      CAV    3 CAR  HAV  CAX 
CONECT      CAX    3 CAV  HAX  CAW 
CONECT      CAW    3 CAX  HAW  CAS 
CONECT      CAS    3 CAW  HAS  CAQ 
CONECT      CAQ    3 CAP  CAR  CAS 
CONECT      CAA    4 CAB 1HAA 2HAA  CAH 
CONECT      CAH    4 CAA  HAH  CAJ  CAI 
CONECT      CAJ    4 CAH 1HAJ 2HAJ 3HAJ 
CONECT      CAI    4 CAH 1HAI 2HAI 3HAI 
CONECT      HAG    1 OAG 
CONECT      HAF    1 NAF 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT      HAB    1 CAB 
CONECT      HAM    1 NAM 
CONECT      HAN    1 CAN 
CONECT      HBB    1 NBB 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     3HBA    1 CBA 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT      HAT    1 CAT 
CONECT      HAU    1 NAU 
CONECT      HAV    1 CAV 
CONECT      HAX    1 CAX 
CONECT      HAW    1 CAW 
CONECT      HAS    1 CAS 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT      HAH    1 CAH 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     3HAJ    1 CAJ 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     3HAI    1 CAI 
END
HET    GM6             56
HETSYN     GM6 GM6001
HETNAM     GM6 3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-
HETNAM   2 GM6 METHYLAMIDE
FORMUL      GM6    C20 H28 N4 O4

RESIDUE   GMA     20
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HO2 
CONECT      N2     3 C   2HN  1HN  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HO2    1 OE2 
CONECT     2HN     1 N2  
CONECT     1HN     1 N2  
END
HET    GMA             20
HETNAM     GMA 4-AMIDO-4-CARBAMOYL-BUTYRIC ACID
FORMUL      GMA    C5 H10 N2 O3

RESIDUE   GMC     39
CONECT      C10    4 N6  1H10 2H10 3H10 
CONECT      N6     3 C10  C9   C6  
CONECT      C9     4 N6  1HC  2HC  3HC  
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  H5* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2*  HA  
CONECT      C3*    4 C4*  C2*  N3*  H3* 
CONECT      N3*    3 C3* 1H3* 2H3* 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1HC     1 C9  
CONECT     2HC     1 C9  
CONECT     3HC     1 C9  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H3*    1 C3* 
CONECT      H5*    1 O5* 
CONECT      HA     1 O2* 
CONECT     1H3*    1 N3* 
CONECT     2H3*    1 N3* 
END
HET    GMC             39
HETSYN     GMC 6N-DIMETHYL-3'-DEOXY-AMINO-ADENOSINE
HETNAM     GMC (2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-
HETNAM   2 GMC YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL
FORMUL      GMC    C12 H18 N6 O3

RESIDUE   GMH     28
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   C7   O6   H6  
CONECT      C7     4 C6   O7  1H7  2H7  
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      O7     2 C7   HO7 
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      H6     1 C6  
CONECT      HO6    1 O6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO7    1 O7  
END
HET    GMH             28
HETNAM     GMH L-GLYCERO-D-MANNO-HEPTOPYRANOSE
FORMUL      GMH    C7 H14 O7

RESIDUE   GMM    200
CONECT      CAH    4 CAI 1HAH 2HAH 3HAH 
CONECT      CAI    4 CAH  CAJ 1HAI 2HAI 
CONECT      CAJ    4 CAI  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  CAL 1HAK 2HAK 
CONECT      CAL    4 CAK  CAM 1HAL 2HAL 
CONECT      CAM    4 CAL  CAN 1HAM 2HAM 
CONECT      CAN    4 CAM  CAO 1HAN 2HAN 
CONECT      CAO    4 CAN  CAP 1HAO 2HAO 
CONECT      CAP    4 CAO  CAQ 1HAP 2HAP 
CONECT      CAQ    4 CAP  CAR 1HAQ 2HAQ 
CONECT      CAR    4 CAQ  CAS 1HAR 2HAR 
CONECT      CAS    4 CAR  CAT 1HAS 2HAS 
CONECT      CAT    4 CAS  CAU 1HAT 2HAT 
CONECT      CAU    4 CAT  CAV 1HAU 2HAU 
CONECT      CAV    4 CAU  CAW 1HAV 2HAV 
CONECT      CAW    4 CAV  CAX 1HAW 2HAW 
CONECT      CAX    4 CAW  CAY 1HAX 2HAX 
CONECT      CAY    4 CAX  CAZ 1HAY 2HAY 
CONECT      CAZ    3 CAY  CBA  HAZ 
CONECT      CBA    3 CAZ  CBB  HBA 
CONECT      CBB    4 CBA  CBC 1HBB 2HBB 
CONECT      CBC    4 CBB  CBD 1HBC 2HBC 
CONECT      CBD    4 CBC  CBE 1HBD 2HBD 
CONECT      CBE    4 CBD  CBF 1HBE 2HBE 
CONECT      CBF    4 CBE  CBG 1HBF 2HBF 
CONECT      CBG    4 CBF  CBH 1HBG 2HBG 
CONECT      CBH    4 CBG  CBI 1HBH 2HBH 
CONECT      CBI    4 CBH  CBJ 1HBI 2HBI 
CONECT      CBJ    3 CBI  CBK  HBJ 
CONECT      CBK    3 CBJ  CBL  HBK 
CONECT      CBL    4 CBK  CBM 1HBL 2HBL 
CONECT      CBM    4 CBL  CBN 1HBM 2HBM 
CONECT      CBN    4 CBM  CBO 1HBN 2HBN 
CONECT      CBO    4 CBN  CBP 1HBO 2HBO 
CONECT      CBP    4 CBO  CBQ 1HBP 2HBP 
CONECT      CBQ    4 CBP  CBR 1HBQ 2HBQ 
CONECT      CBR    4 CBQ  CBS 1HBR 2HBR 
CONECT      CBS    4 CBR  CBT 1HBS 2HBS 
CONECT      CBT    4 CBS  CBU 1HBT 2HBT 
CONECT      CBU    4 CBT  CBV 1HBU 2HBU 
CONECT      CBV    4 CBU  CBW 1HBV 2HBV 
CONECT      CBW    4 CBV  CBX 1HBW 2HBW 
CONECT      CBX    4 CBW  CBY 1HBX 2HBX 
CONECT      CBY    4 CBX  CBZ 1HBY 2HBY 
CONECT      CBZ    4 CBY  CCA 1HBZ 2HBZ 
CONECT      CCA    4 CBZ  CCB 1HCA 2HCA 
CONECT      CCB    4 CCA  CCC 1HCB 2HCB 
CONECT      CCC    4 CCB  CCD 1HCC 2HCC 
CONECT      CCD    4 CCC  CCE 1HCD 2HCD 
CONECT      CCE    4 CCD  OCF  CCG  HCE 
CONECT      OCF    2 CCE  HCF 
CONECT      CCG    4 CCE  CCH  CCQ  HCG 
CONECT      CCH    4 CCG  CCI 1HCH 2HCH 
CONECT      CCI    4 CCH  CCJ 1HCI 2HCI 
CONECT      CCJ    4 CCI  CCK 1HCJ 2HCJ 
CONECT      CCK    4 CCJ  CCL 1HCK 2HCK 
CONECT      CCL    4 CCK  CCM 1HCL 2HCL 
CONECT      CCM    4 CCL  CCN 1HCM 2HCM 
CONECT      CCN    4 CCM  CCO 1HCN 2HCN 
CONECT      CCO    4 CCN 1HCO 2HCO 3HCO 
CONECT      CCQ    3 CCG  OCR  OCS 
CONECT      OCR    1 CCQ 
CONECT      OCS    2 CCQ  CCT 
CONECT      CCT    4 OCS  CCU 1HCT 2HCT 
CONECT      CCU    4 CCT  OCV  CDC  HCU 
CONECT      OCV    2 CCU  CCW 
CONECT      CCW    4 OCV  OCX  CCY  HCW 
CONECT      OCX    2 CCW  HCX 
CONECT      CCY    4 CCW  OCZ  CDA  HCY 
CONECT      OCZ    2 CCY  HCZ 
CONECT      CDA    4 CCY  ODB  CDC  HDA 
CONECT      ODB    2 CDA  HDB 
CONECT      CDC    4 CCU  CDA  ODD  HDC 
CONECT      ODD    2 CDC  HDD 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     3HAH    1 CAH 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT      HAZ    1 CAZ 
CONECT      HBA    1 CBA 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     1HBF    1 CBF 
CONECT     2HBF    1 CBF 
CONECT     1HBG    1 CBG 
CONECT     2HBG    1 CBG 
CONECT     1HBH    1 CBH 
CONECT     2HBH    1 CBH 
CONECT     1HBI    1 CBI 
CONECT     2HBI    1 CBI 
CONECT      HBJ    1 CBJ 
CONECT      HBK    1 CBK 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT     1HBM    1 CBM 
CONECT     2HBM    1 CBM 
CONECT     1HBN    1 CBN 
CONECT     2HBN    1 CBN 
CONECT     1HBO    1 CBO 
CONECT     2HBO    1 CBO 
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     1HBQ    1 CBQ 
CONECT     2HBQ    1 CBQ 
CONECT     1HBR    1 CBR 
CONECT     2HBR    1 CBR 
CONECT     1HBS    1 CBS 
CONECT     2HBS    1 CBS 
CONECT     1HBT    1 CBT 
CONECT     2HBT    1 CBT 
CONECT     1HBU    1 CBU 
CONECT     2HBU    1 CBU 
CONECT     1HBV    1 CBV 
CONECT     2HBV    1 CBV 
CONECT     1HBW    1 CBW 
CONECT     2HBW    1 CBW 
CONECT     1HBX    1 CBX 
CONECT     2HBX    1 CBX 
CONECT     1HBY    1 CBY 
CONECT     2HBY    1 CBY 
CONECT     1HBZ    1 CBZ 
CONECT     2HBZ    1 CBZ 
CONECT     1HCA    1 CCA 
CONECT     2HCA    1 CCA 
CONECT     1HCB    1 CCB 
CONECT     2HCB    1 CCB 
CONECT     1HCC    1 CCC 
CONECT     2HCC    1 CCC 
CONECT     1HCD    1 CCD 
CONECT     2HCD    1 CCD 
CONECT      HCE    1 CCE 
CONECT      HCF    1 OCF 
CONECT      HCG    1 CCG 
CONECT     1HCH    1 CCH 
CONECT     2HCH    1 CCH 
CONECT     1HCI    1 CCI 
CONECT     2HCI    1 CCI 
CONECT     1HCJ    1 CCJ 
CONECT     2HCJ    1 CCJ 
CONECT     1HCK    1 CCK 
CONECT     2HCK    1 CCK 
CONECT     1HCL    1 CCL 
CONECT     2HCL    1 CCL 
CONECT     1HCM    1 CCM 
CONECT     2HCM    1 CCM 
CONECT     1HCN    1 CCN 
CONECT     2HCN    1 CCN 
CONECT     1HCO    1 CCO 
CONECT     2HCO    1 CCO 
CONECT     3HCO    1 CCO 
CONECT     1HCT    1 CCT 
CONECT     2HCT    1 CCT 
CONECT      HCU    1 CCU 
CONECT      HCW    1 CCW 
CONECT      HCX    1 OCX 
CONECT      HCY    1 CCY 
CONECT      HCZ    1 OCZ 
CONECT      HDA    1 CDA 
CONECT      HDB    1 ODB 
CONECT      HDC    1 CDC 
CONECT      HDD    1 ODD 
END
HET    GMM            200
HETSYN     GMM 6-O-[(23Z,33Z)-3-HYDROXY-2-OCTYLDOPENTACONTA-23,33-
HETSYN   2 GMM DIENOYL]-ALPHA-D-IDOPYRANOSE
HETNAM     GMM GLUCOSE MONOMYCOLATE
FORMUL      GMM    C66 H126 O8

RESIDUE   GMN     96
CONECT      O2     2 C23  C10 
CONECT      C20    3 C21  C19  H20 
CONECT      C21    3 C20  C22  O3  
CONECT      C22    3 C21  C23  O1  
CONECT      C23    3 O2   C22  C24 
CONECT      C24    3 C23  C19  H24 
CONECT      C19    3 C20  C24  H19 
CONECT      O1     2 C22  C1  
CONECT      O3     2 C21  C25 
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   N3  1H2  2H2  
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 N3   C7  1H6  2H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 N3   C9  1H8  2H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 O2   C11 1H10 2H10 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 N12  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 N12  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C25    4 O3   C26 1H25 2H25 
CONECT      C26    4 C25  N27 1H26 2H26 
CONECT      C28    4 N27  C29 1H28 2H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 N27  C31 1H30 2H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C32    4 N27  C33 1H32 2H32 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      N3     4 C2   C4   C6   C8  
CONECT      N12    4 C11  C13  C15  C17 
CONECT      N27    4 C26  C28  C30  C32 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
END
HET    GMN             96
HETSYN     GMN GALLAMINE
HETNAM     GMN 2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-
HETNAM   2 GMN TRIETHYLETHANAMINIUM]
FORMUL      GMN    C30 H60 N3 O3 3+

RESIDUE   GMP     33
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     *HO5    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GMP             33
HETNAM     GMP GUANOSINE
FORMUL      GMP    C10 H13 N5 O5

RESIDUE   GMS     37
CONECT      P      4 O1P  O5*  O2P SE   
CONECT      O1P    1 P   
CONECT     SE      2 P    HS  
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  1H2  2H2  
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*  C3* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O2P    2 P   2HOP 
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H1     1 N1  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
CONECT      HS     1SE   
END
HET    GMS             37
HETNAM     GMS 2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE
FORMUL      GMS    C10 H14 N5 O6 P1 SE1

RESIDUE   GMU     52
CONECT      O3P    2 P    H3P 
CONECT      P      4 O3P  O5*  O1P  O2P 
CONECT      O2P    2 P    H2P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  H1   C2* 
CONECT      O3*    2 C3*  H3* 
CONECT      C2*    4 C3*  C1*  H2*  O2* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      O2*    2 C2*  CA* 
CONECT      CA*    4 O2* 1HA* 2HA*  CB* 
CONECT      CB*    4 CA* 1HB* 2HB*  NC* 
CONECT      NC*    3 CB*  HC*  CD* 
CONECT      CD*    4 NC*  HD*  NE*  NF* 
CONECT      NE*    3 CD* 1HE* 2HE* 
CONECT      NF*    3 CD* 1HF* 2HF* 
CONECT      O1P    1 P   
CONECT      H3*    1 O3* 
CONECT      H1     1 C3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT      HC*    1 NC* 
CONECT      HD*    1 CD* 
CONECT     1HE*    1 NE* 
CONECT     2HE*    1 NE* 
CONECT     1HF*    1 NF* 
CONECT     2HF*    1 NF* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H3P    1 O3P 
xxCONECT      H2P    1 O2P 
END
HET    GMU             52
HETNAM     GMU 2'-O-[(2-GUANIDINIUM)ETHYL]-5-METHYLURIDINE 5'-
HETNAM   2 GMU MONOPHOSPHATE
FORMUL      GMU    C13 H24 N5 O9 P1

RESIDUE   GMY     80
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   O23 
CONECT      C3     3 C2   C4   N22 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   O24 
CONECT      C6     3 C1   C5   O25 
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C27  H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11  O28  H10 
CONECT      C11    4 C10  C12  O30  H11 
CONECT      C12    4 C11  C13  C31  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C32 
CONECT      C15    4 C14  C16  O33  H15 
CONECT      C16    4 C15  C17  O37  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  C39 
CONECT      C21    3 C20  N22  O40 
CONECT      N22    3 C3   C21  HN2 
CONECT      O23    1 C2  
CONECT      O24    1 C5  
CONECT      O25    2 C6   C26 
CONECT      C26    4 O25 1H26 2H26 3H26 
CONECT      C27    4 C8  1H27 2H27 3H27 
CONECT      O28    2 C10  C29 
CONECT      C29    4 O28 1H29 2H29 3H29 
CONECT      O30    2 C11  HO0 
CONECT      C31    4 C12 1H31 2H31 3H31 
CONECT      C32    4 C14 1H32 2H32 3H32 
CONECT      O33    2 C15  C34 
CONECT      C34    3 O33  O35  N36 
CONECT      O35    1 C34 
CONECT      N36    3 C34 1HN6 2HN6 
CONECT      O37    2 C16  C38 
CONECT      C38    4 O37 1H38 2H38 3H38 
CONECT      C39    4 C20 1H39 2H39 3H39 
CONECT      O40    1 C21 
CONECT      H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     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 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      HN2    1 N22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      HO0    1 O30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1HN6    1 N36 
CONECT     2HN6    1 N36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
END
HET    GMY             80
HETNAM     GMY GELDANAMYCIN
FORMUL      GMY    C29 H40 N2 O9

RESIDUE   GN1     35
CONECT      C1'    4 O1'  O5'  C2'  H1' 
CONECT      OP1    2 P   HOP1 
CONECT      P      4 OP1  OP3  OP2  O1' 
CONECT      OP2    2 P   HOP2 
CONECT      OP3    1 P   
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' 1H6' 2H6' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
CONECT      O1'    2 C1'  P   
CONECT      O3'    2 C3' HO3' 
CONECT      O4'    2 C4' HO4' 
CONECT      O5'    2 C1'  C5' 
CONECT      N2'    3 C2'  C7' HN2' 
CONECT      C7'    3 C8'  N2'  O7' 
CONECT      O6'    2 C6' HO6' 
CONECT      O7'    1 C7' 
CONECT      H1'    1 C1' 
CONECT     HOP1    1 OP1 
CONECT     HOP2    1 OP2 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT     HO3'    1 O3' 
CONECT     HO4'    1 O4' 
CONECT     HN2'    1 N2' 
CONECT     HO6'    1 O6' 
END
HET    GN1             35
HETSYN     GN1 N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE
HETNAM     GN1 2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-
HETNAM   2 GN1 GLUCOPYRANOSE
FORMUL      GN1    C8 H16 N1 O9 P1

RESIDUE   GN7     37
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N7   H1* 
CONECT      N9     2 C8   C4  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     3 C1*  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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GN7             37
HETNAM     GN7 N7-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      GN7    C10 H14 N5 O7 P1

RESIDUE   GN8     37
CONECT      OAA    1 CAU 
CONECT      CAU    3 OAA  NAX  CAW 
CONECT      CAW    3 CAU  CAF  SAP 
CONECT      CAF    3 CAW  CAR  HAF 
CONECT      CAR    3 CAF  CAQ  CAK 
CONECT      CAQ    3 CAR  OAC  CAT 
CONECT      OAC    2 CAQ  HAC 
CONECT      CAT    3 CAQ  CAN  NAY 
CONECT      NAY    3 CAT  OAD  OAB 
CONECT      OAD    1 NAY 
CONECT      OAB    1 NAY 
CONECT      CAN    3 CAT  CAJ  HAN 
CONECT      CAJ    3 CAN  CAK  HAJ 
CONECT      CAK    3 CAR  CAJ  HAK 
CONECT      SAP    2 CAW  CAV 
CONECT      CAV    3 SAP  SAE  NAX 
CONECT      SAE    1 CAV 
CONECT      NAX    3 CAU  CAV  CAO 
CONECT      CAO    4 NAX  CAS 1HAO 2HAO 
CONECT      CAS    3 CAO  CAM  CAL 
CONECT      CAL    3 CAS  CAH  HAL 
CONECT      CAM    3 CAS  CAI  HAM 
CONECT      CAI    3 CAM  CAG  HAI 
CONECT      CAG    3 CAI  CAH  HAG 
CONECT      CAH    3 CAL  CAG  HAH 
CONECT      HAC    1 OAC 
CONECT      HAK    1 CAK 
CONECT      HAJ    1 CAJ 
CONECT      HAN    1 CAN 
CONECT      HAF    1 CAF 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT      HAM    1 CAM 
CONECT      HAI    1 CAI 
CONECT      HAG    1 CAG 
CONECT      HAH    1 CAH 
CONECT      HAL    1 CAL 
END
HET    GN8             37
HETNAM     GN8 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-
HETNAM   2 GN8 THIOXOTHIAZOLIDIN-4-ONE
FORMUL      GN8    C17 H12 N2 O4 S2

RESIDUE   GNA     45
CONECT      C1     3 C2   O1A  O1B 
CONECT      C2     4 C1   C3   O6   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
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   O9  1H9  2H9  
CONECT      C10    3 C11  N5   O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      N4     3 C4   C12  HN4 
CONECT      C12    3 N4   N6   N7  
CONECT      N6     2 C12  HN6 
CONECT      N7     3 C12 1HN7 2HN7 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
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     1H3     1 C3  
CONECT     2H3     1 C3  
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN5    1 N5  
CONECT     1HOB    1 O1B 
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
CONECT      HN4    1 N4  
CONECT      HN6    1 N6  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
END
HET    GNA             45
HETNAM     GNA 2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID
FORMUL      GNA    C12 H22 N4 O7

RESIDUE   GNB     57
CONECT      C      3 OT1  OT2  CA  
CONECT      OT1    2 C   1HOT 
CONECT      OT2    1 C   
CONECT      N      3 CA  1NH1 2NH1 
CONECT      CA     4 C    N    CB  1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CB2    4 SG2  CA2 1HB2 2HB2 
CONECT      SG2    2 CB2  CD2 
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE   N2  
CONECT      OE     1 CD  
CONECT      N2     3 CD   CA2 1HN2 
CONECT      CA2    4 CB2  N2   C2   HA2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3  1HO3 
CONECT      CD2    4 SG2  OZ1  HD2  OH1 
CONECT      OZ1    2 CD2 HOZ1 
CONECT      CG2    3 CL1  CL2  CH  
CONECT      CL1    3 CG2  CM1  HL1 
CONECT      CL2    3 CG2  CM2  HL2 
CONECT      CM1    3 CL1  CZ   HM1 
CONECT      CM2    3 CL2  CZ   HM2 
CONECT      CZ     3 CM1  CM2  N7  
CONECT      OH1    2 CD2  CH  
CONECT      CH     4 CG2  OH1 1HC  2HC  
CONECT      N7     3 CZ   O8   O9  
CONECT      O8     1 N7  
CONECT      O9     1 N7  
CONECT      HM1    1 CM1 
CONECT      HM2    1 CM2 
CONECT      HL1    1 CL1 
CONECT      HL2    1 CL2 
CONECT     HOZ1    1 OZ1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HN2    1 N2  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     1NH1    1 N   
CONECT     2NH1    1 N   
CONECT     1HOT    1 OT1 
CONECT     1HO3    1 O32 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HN3    1 N3  
CONECT      HD2    1 CD2 
CONECT      HA2    1 CA2 
CONECT     1HC     1 CH  
CONECT     2HC     1 CH  
END
HET    GNB             57
HETNAM     GNB S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE
FORMUL      GNB    C18 H24 N4 O10 S1

RESIDUE   GND     28
CONECT      CA     4 HA   CB   C    N   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD   NE  
CONECT      NE     3 CD   HE   CZ  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      C      3 CA   OXT  O   
CONECT      OXT    2 C    HXT 
CONECT      O      1 C   
CONECT      N      4 CA  1HN  2HN  3HN  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
xxCONECT      HXT    1 OXT 
END
HET    GND             28
HETNAM     GND 2-AMINO-5-GUANIDINO-PENTANOIC ACID
FORMUL      GND    C6 H16 N4 O2 2+

RESIDUE   GNE     39
CONECT      P      4 O3P  O2P  O1P  O5* 
CONECT      O1P    2 P    HO1 
CONECT      O2P    1 P   
CONECT      O3P    2 P    HO3 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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   C11 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2   CM2  H2  
CONECT      CM2    3 N2   C11  HM2 
CONECT      N3     2 C2   C4  
CONECT      C11    3 N1   CM2  H11 
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H2     1 N2  
CONECT      HM2    1 CM2 
xxCONECT      HO3    1 O3P 
xxCONECT      HO1    1 O1P 
END
HET    GNE             39
HETNAM     GNE 1,N2-ETHENOGUANINE
FORMUL      GNE    C12 H14 N5 O7 P1

RESIDUE   GNF     64
CONECT      O11    1 C10 
CONECT      C10    3 O11  N9   C12 
CONECT      C12    4 C10  N20  C13  H12 
CONECT      N20    3 C12  C21 HN20 
CONECT      C21    3 N20  N22  O29 
CONECT      O29    2 C21  C28 
CONECT      C28    3 O29  C27  C23 
CONECT      C27    3 C28  C26  H27 
CONECT      C26    3 C27  C25  H26 
CONECT      C25    3 C26  C24  H25 
CONECT      C24    3 C25  C23  H24 
CONECT      C23    3 C28  C24  N22 
CONECT      N22    2 C21  C23 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C19  C15  H14 
CONECT      C19    4 C14  C18 1H19 2H19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      N9     3 C10  C8   HN9 
CONECT      C8     4 N9   C7  1H8  2H8  
CONECT      C7     4 C8   N   1H7  2H7  
CONECT      N      3 C7   C5   HN  
CONECT      C5     3 N    C30  C4  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C30    3 C5   C31  H30 
CONECT      C31    3 C30  C2   H31 
CONECT      C2     3 C3   C31  O   
CONECT      O      2 C2   C   
CONECT      C      4 O   1H   2H   3H   
CONECT      H12    1 C12 
CONECT     HN20    1 N20 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HN9    1 N9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN     1 N   
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
END
HET    GNF             64
HETNAM     GNF N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-
HETNAM   2 GNF METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE
FORMUL      GNF    C25 H32 N4 O3

RESIDUE   GNG     32
CONECT      O5*    2 H5*  C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N9   C2* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     3 C4   HN3  C2  
CONECT      C2     3 N3   N1   N2  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H1  
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN3    1 N3  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
END
HET    GNG             32
HETNAM     GNG 2'-DEOXY-GUANOSINE
FORMUL      GNG    C10 H13 N5 O4

RESIDUE   GNH     44
CONECT      N3B    3 PB  1HN3 2HN3 
CONECT      PB     4 N3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
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     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     1HN3    1 N3B 
CONECT     2HN3    1 N3B 
END
HET    GNH             44
HETNAM     GNH AMINOPHOSPHONIC ACID-GUANYLATE ESTER
FORMUL      GNH    C10 H16 N6 O10 P2

RESIDUE   GNI     55
CONECT      O11    1 C10 
CONECT      C10    3 O11  N9   C12 
CONECT      N20    2 C21  O13 
CONECT      C21    3 N20  C9   C12 
CONECT      C28    3 C27  C23 CL26 
CONECT      C27    3 C28  C26  H27 
CONECT      C26    3 C27  C25 CL29 
CONECT      C25    3 C26  C24  O21 
CONECT      C24    3 C25  C23  H24 
CONECT      C23    3 C28  C24  H23 
CONECT      C13    3 C14  O13  C12 
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      N9     3 C10  C8   H9  
CONECT      C8     4 N9   C7  1H8C 2H8C 
CONECT      C7     4 C8   O21 1H7C 2H7C 
CONECT      C5     3 C4   C30  H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C9   H3  
CONECT      C30    3 C5   C31  C2  
CONECT      C31    3 C30  C9   H31 
CONECT      O      1 C   
CONECT      C      3 O    O3   C2  
CONECT      O3     2 C    HA  
CONECT      C2     4 C30  C   1H2C 2H2C 
CONECT      C9     3 C21  C3   C31 
CONECT      O13    2 N20  C13 
CONECT      C12    3 C10  C21  C13 
CONECT      O21    2 C25  C7  
CONECT     CL26    1 C28 
CONECT     CL29    1 C26 
CONECT      H9     1 N9  
CONECT      H27    1 C27 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H19    1 C19 
CONECT      H15    1 C15 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H31    1 C31 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      HA     1 O3  
END
HET    GNI             55
HETNAM     GNI (3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-
HETNAM   2 GNI PHENYL-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID
FORMUL      GNI    C26 H20 N2 O5 CL2

RESIDUE   GNP     49
CONECT      PG     4 O1G  O2G  O3G  N3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      N3B    3 PG   PB  3HNB 
CONECT      PB     4 N3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
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     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     3HNB    1 N3B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    GNP             49
HETNAM     GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
FORMUL      GNP    C10 H17 N6 O13 P3

RESIDUE   GNQ     70
CONECT      O5     1 S   
CONECT      S      4 O5   C17  O4   C16 
CONECT      O4     1 S   
CONECT      C17    4 S    C18 1H17 2H17 
CONECT      C18    3 C17  C19  C20 
CONECT      C20    3 C18  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C19  H23 
CONECT      C19    3 C18  C23  H19 
CONECT      C16    4 S    CA  1H16 2H16 
CONECT      CA     4 C16  N    C    HA  
CONECT      N      3 CA   C11  HN  
CONECT      C11    3 N    N3   O3  
CONECT      O3     1 C11 
CONECT      N3     3 C11  C12  C15 
CONECT      C15    4 N3   C14 1H15 2H15 
CONECT      C14    4 C15  O2  1H14 2H14 
CONECT      O2     2 C14  C13 
CONECT      C13    4 O2   C12 1H13 2H13 
CONECT      C12    4 N3   C13 1H12 2H12 
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      N2     3 C    C9   HN2 
CONECT      C9     4 N2   C10  C8   H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C8     4 C9   N1  1H8  2H8  
CONECT      N1     3 C8   C7   HN1 
CONECT      C7     3 N1   C6   C4  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   C2   H5  
CONECT      C4     3 C7   C3   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C5   C3   O1  
CONECT      O1     2 C2   C1  
CONECT      C1     4 O1   F3   F2   F1  
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      F3     1 C1  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H19    1 C19 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HN2    1 N2  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    GNQ             70
HETNAM     GNQ N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-
HETNAM   2 GNQ 2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-
HETNAM   3 GNQ OXOETHYL]MORPHOLINE-4-CARBOXAMIDE
FORMUL      GNQ    C25 H31 N4 O6 F3 S1

RESIDUE   GNR     26
CONECT      OAM    1 CAH 
CONECT      CAH    3 OAM  NAG  CAI 
CONECT      NAG    3 CAH  CAD  HAG 
CONECT      CAD    3 NAG  CAC  CAE 
CONECT      CAC    3 CAD  CAB  HAC 
CONECT      CAB    3 CAC  CAA  HAB 
CONECT      CAA    3 CAB  CAF  HAA 
CONECT      CAF    3 CAA  CAE  HAF 
CONECT      CAE    3 CAD  CAF  SAJ 
CONECT      SAJ    2 CAE  CAI 
CONECT      CAI    4 CAH  SAJ  CAK  HAI 
CONECT      CAK    4 CAI  CAL 1HAK 2HAK 
CONECT      CAL    3 CAK  NAO  OAN 
CONECT      OAN    1 CAL 
CONECT      NAO    3 CAL  OAP  HAO 
CONECT      OAP    2 NAO  HAP 
CONECT      HAP    1 OAP 
CONECT      HAO    1 NAO 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT      HAI    1 CAI 
CONECT      HAF    1 CAF 
CONECT      HAA    1 CAA 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT      HAG    1 NAG 
END
HET    GNR             26
HETNAM     GNR 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-
HETNAM   2 GNR HYDROXYACETAMIDE
FORMUL      GNR    C10 H10 N2 O3 S1

RESIDUE   GNS     29
CONECT      C1     4 O5   H1   O1   C2  
CONECT      C2     4 C1   H2   N    C3  
CONECT      N      3 C2   HN   S1  
CONECT      S1     4 N    O1S  O2S  O3S 
CONECT      O1S    2 S1   H1S 
CONECT      O2S    1 S1  
CONECT      O3S    1 S1  
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      C5     4 C4   C6   H5   O5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   H6O 
CONECT      O4     2 C4   HO4 
CONECT      O1     2 C1   HO1 
CONECT      H6O    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN     1 N   
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO1    1 O1  
CONECT      H1S    1 O1S 
CONECT      HO4    1 O4  
END
HET    GNS             29
HETNAM     GNS N-SULFO-ALPHA-D-GLUCOSAMINE
FORMUL      GNS    C6 H13 N1 O8 S1

RESIDUE   GNT     42
CONECT      C1     3 C2   C42  H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C2   C4   O18  H3  
CONECT      C4     4 C3   C41 1H4  2H4  
CONECT      C41    4 C4   C42  O5   H41 
CONECT      C42    4 C1   C41  C12  C14 
CONECT      O5     2 C41  C13 
CONECT      C6     3 C7   C13  O17 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C15  H8  
CONECT      C9     4 N10  C15 1H9  2H9  
CONECT      N10    3 C9   C11  C19 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 C42  C11 1H12 2H12 
CONECT      C13    3 O5   C6   C14 
CONECT      C14    3 C42  C13  C15 
CONECT      C15    3 C8   C9   C14 
CONECT      C16    4 O17 1H16 2H16 3H16 
CONECT      O17    2 C6   C16 
CONECT      O18    2 C3   H18 
CONECT      C19    4 N10 1H19 2H19 3H19 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H18    1 O18 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H41    1 C41 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    GNT             42
HETNAM     GNT (-)-GALANTHAMINE
FORMUL      GNT    C17 H21 N1 O3

RESIDUE   GOA      9
CONECT      C1     3 C2   O11  O12 
CONECT      C2     4 C1   O2  2H2  1H2  
CONECT      O11    1 C1  
CONECT      O12    2 C1   H12 
CONECT      O2     2 C2   H2  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT      H2     1 O2  
xxCONECT      H12    1 O12 
END
HET    GOA              9
HETSYN     GOA HYDROXYACETIC ACID; HYDROXYETHANOIC ACID
HETNAM     GOA GLYCOLIC ACID
FORMUL      GOA    C2 H4 O3

RESIDUE   GOL     14
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
END
HET    GOL             14
HETNAM     GOL GLYCEROL
FORMUL      GOL    C3 H8 O3

RESIDUE   GOM     53
CONECT      N      4 CA   HN2  HN3  H   
CONECT      C      4 CA   O3P 1HC  2HC  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    1 CD  
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O3P    2 C    P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
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 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      HA     1 CA  
CONECT      HN2    1 N   
CONECT      HN3    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      H4*    1 C4* 
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT      H      1 N   
END
HET    GOM             53
HETNAM     GOM GLUTAMOL-AMP
FORMUL      GOM    C15 H22 N6 O9 P1 1-

RESIDUE   GOX     25
CONECT      C1     3 N1   C2   N5  
CONECT      N1     2 C1   O7  
CONECT      C2     4 C1   O2   C3   HC2 
CONECT      N5     3 C1   HN5  C5  
CONECT      O7     2 N1   HO7 
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 N5   C4   C6   HC5 
CONECT      C6     4 C5   O6  1HC6 2HC6 
CONECT      O6     2 C6   HO6 
CONECT      HC2    1 C2  
CONECT      HN5    1 N5  
CONECT      HO7    1 O7  
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     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HO6    1 O6  
END
HET    GOX             25
HETSYN     GOX D-GLUCONHYDROXIMO-1,5-LACTAM
HETNAM     GOX (2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,
HETNAM   2 GOX 4,5-TETRAHYDROPYRIDINE-3,4,5-TRIOL
FORMUL      GOX    C6 H12 N2 O5

RESIDUE   GP1     30
CONECT      C1B    4 C2B  O1B  O6B  H1  
CONECT      C2B    4 C1B  C3B  N2B  H2  
CONECT      C3B    4 C2B  C4B  O3B  H3  
CONECT      C4B    4 C3B  C5B  O4B  H4  
CONECT      C5B    4 C4B  C6B  O6B  H5  
CONECT      C6B    4 C5B  O5B 1H6  2H6  
CONECT      N2B    3 C2B 1HN2 2HN2 
CONECT      O1B    2 C1B  P4B 
CONECT      O3B    2 C3B  HO3 
CONECT      O4B    2 C4B  HO4 
CONECT      O5B    2 C6B  HO5 
CONECT      O6B    2 C1B  C5B 
CONECT      O7B    2 P4B 1HOP 
CONECT      P4B    4 O1B  O7B  O8B  O9B 
CONECT      O8B    1 P4B 
CONECT      O9B    2 P4B 2HOP 
xxCONECT     1HOP    1 O7B 
xxCONECT     2HOP    1 O9B 
CONECT      H1     1 C1B 
CONECT      H2     1 C2B 
CONECT     1HN2    1 N2B 
CONECT     2HN2    1 N2B 
CONECT      H3     1 C3B 
CONECT      HO3    1 O3B 
CONECT      H4     1 C4B 
CONECT      HO4    1 O4B 
CONECT      H5     1 C5B 
CONECT     1H6     1 C6B 
CONECT     2H6     1 C6B 
CONECT      HO5    1 O5B 
END
HET    GP1             30
HETNAM     GP1 GLUCOSAMINE 1-PHOSPHATE
FORMUL      GP1    C6 H14 N1 O8 P1

RESIDUE   GP2     45
CONECT      O6     1 C6  
CONECT      C6     3 O6   N1   C5  
CONECT      C5     3 C6   N7   C4  
CONECT      N7     2 C5   C8  
CONECT      C4     3 C5   N9   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N1     3 C6   C2   HN1 
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N9     3 C4   C1*  C8  
CONECT      C8     3 N7   N9   H8  
CONECT      C1*    4 N9   C2*  H1*  O4* 
CONECT      C2*    4 C1*  O2*  H1   C3* 
CONECT      O2*    2 C2*  H2* 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 C3*  O4*  H4*  C5* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  C3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      C3A    4 PA  1H3A 2H3A  PB  
CONECT      PB     4 C3A  O1B  O3B  O2B 
CONECT      O1B    1 PB  
CONECT      O3B    2 PB   H3B 
CONECT      O2B    2 PB   H2B 
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2A    1 O2A 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
xxCONECT      H3B    1 O3B 
xxCONECT      H2B    1 O2B 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    GP2             45
HETNAM     GP2 PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER
FORMUL      GP2    C11 H17 N5 O10 P2

RESIDUE   GP3     78
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AO6  AN1  
CONECT     AO6     1AC6  
CONECT     AN1     3AC6  AC2  AH1  
CONECT     AC2     3AN1  AN2  AN3  
CONECT     AN2     3AC2  AH21 AH22 
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AO5*    2AC5*  PA  
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AN9  AO4* AC2* AH1* 
CONECT      PA     4AO5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B BO5*  O1G  O2G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT     BO5*    2 PG  BC5* 
CONECT     BC5*    4BO5* BC4* BH51 BH52 
CONECT     BC4*    4BC5* BO4* BC3* BH4* 
CONECT     BO4*    2BC4* BC1* 
CONECT     BC3*    4BC4* BO3* BC2* BH3* 
CONECT     BO3*    2BC3* BHO3 
CONECT     BC2*    4BC3* BO2* BC1* BH2* 
CONECT     BO2*    2BC2* BHO2 
CONECT     BC1*    4BO4* BC2* BN9  BH1* 
CONECT     BN9     3BC1* BC8  BC4  
CONECT     BC8     3BN9  BN7  BH8  
CONECT     BN7     2BC8  BC5  
CONECT     BC5     3BN7  BC6  BC4  
CONECT     BC6     3BC5  BO6  BN1  
CONECT     BO6     1BC6  
CONECT     BN1     3BC6  BC2  BH1  
CONECT     BC2     3BN1  BN2  BN3  
CONECT     BN2     3BC2  BH21 BH22 
CONECT     BN3     2BC2  BC4  
CONECT     BC4     3BN9  BC5  BN3  
CONECT     AH8     1AC8  
CONECT     AH1     1AN1  
CONECT     AH21    1AN2  
CONECT     AH22    1AN2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AH1*    1AC1* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
CONECT     BH8     1BC8  
CONECT     BH1     1BN1  
CONECT     BH21    1BN2  
CONECT     BH22    1BN2  
CONECT     BH51    1BC5* 
CONECT     BH52    1BC5* 
CONECT     BH4*    1BC4* 
CONECT     BH3*    1BC3* 
CONECT     BHO3    1BO3* 
CONECT     BH2*    1BC2* 
CONECT     BHO2    1BO2* 
CONECT     BH1*    1BC1* 
END
HET    GP3             78
HETNAM     GP3 DIGUANOSINE-5'-TRIPHOSPHATE
FORMUL      GP3    C20 H27 N10 O18 P3

RESIDUE   GP4     30
CONECT      C1A    4 C2A  O6A  H1   O1A 
CONECT      C2A    4 C1A  C3A  N2A  H2  
CONECT      C3A    4 C2A  C4A  O3A  H3  
CONECT      C4A    4 C3A  C5A  O4A  H4  
CONECT      C5A    4 C4A  C6A  O6A  H5  
CONECT      C6A    4 C5A  O5A 1H6  2H6  
CONECT      N2A    3 C2A 1HN2 2HN2 
CONECT      O3A    2 C3A  HO3 
CONECT      O4A    2 C4A  P4A 
CONECT      O5A    2 C6A  HO5 
CONECT      O6A    2 C1A  C5A 
CONECT      O7A    2 P4A 1HOP 
CONECT      P4A    4 O4A  O7A  O8A  O9A 
CONECT      O8A    1 P4A 
CONECT      O9A    2 P4A 2HOP 
CONECT      O1A    2 C1A  HO1 
xxCONECT     1HOP    1 O7A 
xxCONECT     2HOP    1 O9A 
CONECT      H4     1 C4A 
CONECT      H3     1 C3A 
CONECT      HO3    1 O3A 
CONECT      H2     1 C2A 
CONECT     1HN2    1 N2A 
CONECT     2HN2    1 N2A 
CONECT      H1     1 C1A 
CONECT      HO1    1 O1A 
CONECT      H5     1 C5A 
CONECT     1H6     1 C6A 
CONECT     2H6     1 C6A 
CONECT      HO5    1 O5A 
END
HET    GP4             30
HETNAM     GP4 GLUCOSAMINE 4-PHOSPHATE
FORMUL      GP4    C6 H14 N1 O8 P1

RESIDUE   GP5     88
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N9   C5  
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*  O2*  H2* 
CONECT      O2*    2 C2*  H2  
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT      C4*    4 O4*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PCC 
CONECT      PCC    4 O5*  OAN  OAE  OBG 
CONECT      OAN    1 PCC 
CONECT      OAE    2 PCC  HAE 
CONECT      OBG    2 PCC  PCE 
CONECT      PCE    4 OBG  OAP  OAG  OBI 
CONECT      OAP    1 PCE 
CONECT      OAG    2 PCE  HAG 
CONECT      OBI    2 PCE  PCG 
CONECT      PCG    4 OBI  OAR  OAI  OBJ 
CONECT      OAR    1 PCG 
CONECT      OAI    2 PCG  HAI 
CONECT      OBJ    2 PCG  PCF 
CONECT      PCF    4 OBJ  OAQ  OAH  OBH 
CONECT      OAQ    1 PCF 
CONECT      OAH    2 PCF  HAH 
CONECT      OBH    2 PCF  PCD 
CONECT      PCD    4 OBH  OAO  OAF  OBD 
CONECT      OAO    1 PCD 
CONECT      OAF    2 PCD  HAF 
CONECT      OBD    2 PCD  CAV 
CONECT      CAV    4 OBD  CBZ 1HAV 2HAV 
CONECT      CBZ    4 CAV  OBF  CBV  HBZ 
CONECT      OBF    2 CBZ  CXB 
CONECT      CBV    4 CBZ  CBW  OAL  HBV 
CONECT      OAL    2 CBV  HAL 
CONECT      CBW    4 CBV  CXB  OAM  HBW 
CONECT      OAM    2 CBW  HAM 
CONECT      CXB    4 OBF  CBW  NBY  HXB 
CONECT      NBY    3 CXB  CAT  CBR 
CONECT      CAT    3 NBY  NAX  HAT 
CONECT      NAX    2 CAT  CBP 
CONECT      CBP    3 NAX  CBN  CBR 
CONECT      CBR    3 NBY  CBP  NAZ 
CONECT      NAZ    2 CBR  CBL 
CONECT      CBL    3 NAZ  NBB  NAB 
CONECT      NAB    3 CBL 1HAB 2HAB 
CONECT      NBB    3 CBL  CBN  HBB 
CONECT      CBN    3 CBP  NBB  OAD 
CONECT      OAD    1 CBN 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      HAE    1 OAE 
xxCONECT      HAG    1 OAG 
xxCONECT      HAI    1 OAI 
xxCONECT      HAH    1 OAH 
xxCONECT      HAF    1 OAF 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT      HBZ    1 CBZ 
CONECT      HXB    1 CXB 
CONECT      HBW    1 CBW 
CONECT      HAM    1 OAM 
CONECT      HBV    1 CBV 
CONECT      HAL    1 OAL 
CONECT      HAT    1 CAT 
CONECT      HBB    1 NBB 
CONECT     1HAB    1 NAB 
CONECT     2HAB    1 NAB 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT      H2*    1 C2* 
CONECT      H2     1 O2* 
END
HET    GP5             88
HETNAM     GP5 DIGUANOSINE-PENTAPHOSPHATE
FORMUL      GP5    C20 H29 N10 O24 P5

RESIDUE   GP6     33
CONECT      N1     2 C1   HN1 
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      C1     3 N1   N2   C2  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   N3  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C2   C6   H7  
CONECT      N3     3 C5   C8   HN3 
CONECT      C8     3 N3   O1   N4  
CONECT      O1     1 C8  
CONECT      N4     3 C8   C9   HN4 
CONECT      C9     3 N4   C10  C14 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13 CL   
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C9   C13  H14 
CONECT     CL      1 C12 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN4    1 N4  
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      H13    1 C13 
CONECT      H14    1 C14 
END
HET    GP6             33
HETNAM     GP6 1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA
FORMUL      GP6    C14 H13 N4 O1 CL1

RESIDUE   GP8     44
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      N2     2 C1   HN2 
CONECT      C1     3 N1   N2   C2  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   N3  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C2   C6   H7  
CONECT      N3     3 C5   C8   HN3 
CONECT      C8     3 N3   O1   N4  
CONECT      O1     1 C8  
CONECT      N4     3 C8   C9   HN4 
CONECT      C9     3 N4   C10  C14 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  O2  
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C9   C13  H14 
CONECT      O2     2 C12  C15 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HN3    1 N3  
CONECT      HN4    1 N4  
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      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
END
HET    GP8             44
HETNAM     GP8 1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA
FORMUL      GP8    C20 H18 N4 O2

RESIDUE   GPB     54
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  2HA2 1HA2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   C4A 
CONECT      C5     4 C4  3H5  2H5  1H5  
CONECT      C4A    3 C4   C6   C8A 
CONECT      C6     3 C4A  C7   C9  
CONECT      C7     3 C6   N8   H7  
CONECT      N8     3 C7   C8A  H8  
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   C10 1H9  2H9  
CONECT      C10    4 C9   C14 1H10 2H10 
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   H   
CONECT      CA     4 N    CB   CT  1HA  
CONECT      CB     4 CA   CG  2HB  1HB  
CONECT      CG     4 CB   CD  2HG  1HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  OHE2 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     2 CT  OH1  
CONECT      O2     1 CT  
CONECT      H7     1 C7  
CONECT      H8     1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H      1 N   
CONECT     1HA     1 CA  
CONECT     2HB     1 CB  
CONECT     1HB     1 CB  
CONECT     2HG     1 CG  
CONECT     1HG     1 CG  
CONECT     2HA2    1 NA2 
CONECT     1HA2    1 NA2 
CONECT     3H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT     OHE2    1 OE2 
CONECT     OH1     1 O1  
END
HET    GPB             54
HETNAM     GPB N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-
HETNAM   2 GPB 5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID
FORMUL      GPB    C21 H23 N5 O5

RESIDUE   GPC     64
CONECT     GN1     3GC6  GC2  GH1  
CONECT     GC2     3GN1  GN2  GN3  
CONECT     GN2     3GC2  GH21 GH22 
CONECT     GN3     2GC2  GC4  
CONECT     GC4     3GN3  GN9  GC5  
CONECT     GC5     3GC4  GN7  GC6  
CONECT     GC6     3GN1  GC5  GO6  
CONECT     GO6     1GC6  
CONECT     GN7     2GC5  GC8  
CONECT     GC8     3GN7  GN9  GH8  
CONECT     GN9     3GC4  GC8  GC1* 
CONECT     GC1*    4GN9  GO4* GC2* GH1* 
CONECT     GC2*    4GC1* GC3* GF2* GH2* 
CONECT     GF2*    1GC2* 
CONECT     GC3*    4GC2* GC4* GO3* GH3* 
CONECT     GO3*    2GC3* CP   
CONECT     GC4*    4GC3* GC5* GO4* GH4* 
CONECT     GO4*    2GC1* GC4* 
CONECT     GC5*    4GC4* GO5* GH51 GH52 
CONECT     GO5*    2GC5* GHO5 
CONECT     CP      4GO3* CO1  CO2  CO5* 
CONECT     CO1     1CP   
CONECT     CO2     2CP   2HOC 
CONECT     CO5*    2CP   CC5* 
CONECT     CC5*    4CO5* CC4* CH51 CH52 
CONECT     CC4*    4CC5* CO4* CC3* CH4* 
CONECT     CO4*    2CC4* CC1* 
CONECT     CC3*    4CC4* CC2* CO3* CH3* 
CONECT     CO3*    2CC3* CHO3 
CONECT     CC2*    4CC3* CO2* CC1* CH2* 
CONECT     CO2*    2CC2* CHO2 
CONECT     CC1*    4CO4* CC2* CN1  CH1* 
CONECT     CN1     3CC1*  CC6  CC2 
CONECT      CC2    3CN1  CN3  CO2' 
CONECT     CO2'    1 CC2 
CONECT     CN3     2 CC2  CC4 
CONECT      CC4    3CN3  CN4   CC5 
CONECT     CN4     3 CC4 CH41 CH42 
CONECT      CC5    3 CC4  CC6 CH5  
CONECT      CC6    3CN1   CC5 CH6  
CONECT     GH1     1GN1  
CONECT     GH21    1GN2  
CONECT     GH22    1GN2  
CONECT     GH8     1GC8  
CONECT     GH1*    1GC1* 
CONECT     GH2*    1GC2* 
CONECT     GH3*    1GC3* 
CONECT     GH4*    1GC4* 
CONECT     GH51    1GC5* 
CONECT     GH52    1GC5* 
CONECT     GHO5    1GO5* 
CONECT     2HOC    1CO2  
CONECT     CH51    1CC5* 
CONECT     CH52    1CC5* 
CONECT     CH4*    1CC4* 
CONECT     CH3*    1CC3* 
CONECT     CHO3    1CO3* 
CONECT     CH2*    1CC2* 
CONECT     CHO2    1CO2* 
CONECT     CH1*    1CC1* 
CONECT     CH41    1CN4  
CONECT     CH42    1CN4  
CONECT     CH5     1 CC5 
CONECT     CH6     1 CC6 
END
HET    GPC             64
HETNAM     GPC 2'-FLUOROGUANYLYL-(3'-5')-PHOSPHOCYTIDINE
FORMUL      GPC    C19 H24 N8 O11 F1 P1

RESIDUE   GPE     27
CONECT      P      4 O11  O12  O14  O13 
CONECT      O11    2 P    C1  
CONECT      O12    2 P    C11 
CONECT      O14    2 P    HO4 
CONECT      O13    1 P   
CONECT      C1     4 O11  C2  1H1  2H1  
CONECT      C2     4 C1   C3   O21  H2  
CONECT      C3     4 C2   O31 1H3  2H3  
CONECT      O31    2 C3   HO1 
CONECT      O21    2 C2   HO2 
CONECT      C11    4 O12  C12 1H11 2H11 
CONECT      C12    4 C11  N   1H12 2H12 
CONECT      N      3 C12 1HN  2HN  
xxCONECT      HO4    1 O14 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO1    1 O31 
CONECT      HO2    1 O21 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    GPE             27
HETNAM     GPE L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMINE
FORMUL      GPE    C5 H14 N1 O6 P1

RESIDUE   GPG     68
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AO6  AN1  
CONECT     AO6     1AC6  
CONECT     AN1     3AC6  AC2  AH1  
CONECT     AC2     3AN1  AN2  AN3  
CONECT     AN2     3AC2  AH21 AH22 
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AO5*    2AC5* AHO5 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2*  P   
CONECT     AC1*    4AN9  AO4* AC2* AH1* 
CONECT      P      4AO2*  O1P  O2P BO5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT     BO5*    2 P   BC5* 
CONECT     BC5*    4BO5* BC4* BH51 BH52 
CONECT     BC4*    4BC5* BO4* BC3* BH4* 
CONECT     BO4*    2BC4* BC1* 
CONECT     BC3*    4BC4* BO3* BC2* BH3* 
CONECT     BO3*    2BC3* BHO3 
CONECT     BC2*    4BC3* BO2* BC1* BH2* 
CONECT     BO2*    2BC2* BHO2 
CONECT     BC1*    4BO4* BC2* BN9  BH1* 
CONECT     BN9     3BC1* BC8  BC4  
CONECT     BC8     3BN9  BN7  BH8  
CONECT     BN7     2BC8  BC5  
CONECT     BC5     3BN7  BC6  BC4  
CONECT     BC6     3BC5  BO6  BN1  
CONECT     BO6     1BC6  
CONECT     BN1     3BC6  BC2  BH1  
CONECT     BC2     3BN1  BN2  BN3  
CONECT     BN2     3BC2  BH21 BH22 
CONECT     BN3     2BC2  BC4  
CONECT     BC4     3BN9  BC5  BN3  
CONECT     AH8     1AC8  
CONECT     AH1     1AN1  
CONECT     AH21    1AN2  
CONECT     AH22    1AN2  
CONECT     AHO5    1AO5* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AH1*    1AC1* 
xxCONECT     2HOP    1 O2P 
CONECT     BH8     1BC8  
CONECT     BH1     1BN1  
CONECT     BH21    1BN2  
CONECT     BH22    1BN2  
CONECT     BH51    1BC5* 
CONECT     BH52    1BC5* 
CONECT     BH4*    1BC4* 
CONECT     BH3*    1BC3* 
CONECT     BHO3    1BO3* 
CONECT     BH2*    1BC2* 
CONECT     BHO2    1BO2* 
CONECT     BH1*    1BC1* 
END
HET    GPG             68
HETNAM     GPG GUANYLYL-2',5'-PHOSPHOGUANOSINE
FORMUL      GPG    C20 H25 N10 O12 P1

RESIDUE   GPI     54
CONECT      C2     4 N6   C3   C1   H2  
CONECT      N6     3 C2   C5   C7  
CONECT      C5     4 N6   C4  1H5  2H5  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C14 
CONECT      C14    4 O2   C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      N19    2 C20  C18 
CONECT      C20    3 N19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C17  H22 
CONECT      C17    3 C16  C22  C18 
CONECT      C18    3 N19  C17  H18 
CONECT      C7     3 N6   O7   C8  
CONECT      O7     1 C7  
CONECT      C8     3 C7   O8   C9  
CONECT      O8     1 C8  
CONECT      C9     4 C8   C12  C13  C10 
CONECT      C12    4 C9  1H12 2H12 3H12 
CONECT      C13    4 C9  1H13 2H13 3H13 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      H2     1 C2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H18    1 C18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    GPI             54
HETSYN     GPI GPI-1046
HETNAM     GPI (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-
HETNAM   2 GPI DIOXOPENTYL]-2-PYRROLIDINECARBOXYLATE
FORMUL      GPI    C20 H28 N2 O4

RESIDUE   GPJ     19
CONECT      P1     4 O1   O2   O3   C1  
CONECT      O1     1 P1  
CONECT      O2     2 P1   HO2 
CONECT      O3     2 P1   HO3 
CONECT      O4     2 C3   HO4 
CONECT      O5     1 C3  
CONECT      C1     4 P1   N1  1H1  2H1  
CONECT      C2     4 C3   N1  1H2  2H2  
CONECT      C3     3 O4   O5   C2  
CONECT      N1     4 C1   C2   HN  1HN1 
CONECT      HO4    1 O4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN     1 N1  
CONECT     1HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      HO3    1 O3  
xxCONECT      HO2    1 O2  
END
HET    GPJ             19
HETNAM     GPJ GLYPHOSATE
FORMUL      GPJ    C3 H9 N1 O5 P1 1+

RESIDUE   GPL     59
CONECT      P      4 O1P  O2P  NZ   O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 P    CE   HNZ 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HNZ    1 NZ  
xxCONECT      HXT    1 OXT 
END
HET    GPL             59
HETNAM     GPL LYSINE GUANOSINE-5'-MONOPHOSPHATE
FORMUL      GPL    C16 H26 N7 O9 P1

RESIDUE   GPM     31
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   O6  1H6  2H6  
CONECT      C7     4 C1   P   1H7  2H7  
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      P      4 C7   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    GPM             31
HETNAM     GPM GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC ACID
FORMUL      GPM    C7 H15 O8 P1

RESIDUE   GPN     38
CONECT      C8'    4 C7'  N9  1H8' 2H8' 
CONECT      C7'    3 C8'  N4'  O7' 
CONECT      O7'    1 C7' 
CONECT      C5'    4 N4'  C'  1H5' 2H5' 
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' 1H3' 2H3' 
CONECT      C2'    4 C3'  N1' 1H2' 2H2' 
CONECT      N1'    4 C2' 1H1' 2H1' 3H1' 
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   O6   N1  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     3H1'    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      HXT    1 OXT 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GPN             38
HETNAM     GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE
FORMUL      GPN    C11 H16 N7 O4 1+

RESIDUE   GPP     39
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   PA  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   C10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      PA     4 O1   O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
END
HET    GPP             39
HETNAM     GPP GERANYL DIPHOSPHATE
FORMUL      GPP    C10 H20 O7 P2

RESIDUE   GPR     62
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  CA4 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   HO3 
CONECT      CA4    4 SG2  CA5  CB4  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  CB5  CZ5 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
xxCONECT      HO2    1 O12 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO3    1 O32 
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  
END
HET    GPR             62
HETNAM     GPR (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-
HETNAM   2 GPR DIHYDROPHENANTHRENE
FORMUL      GPR    C24 H27 N3 O7 S1

RESIDUE   GPS     62
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  CA4 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   HO3 
CONECT      CA4    4 SG2  CA5  CB4  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  CB5  CZ5 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
xxCONECT      HO2    1 O12 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO3    1 O32 
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  
END
HET    GPS             62
HETNAM     GPS (9S,10S)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-
HETNAM   2 GPS DIHYDROPHENANTHRENE
FORMUL      GPS    C24 H27 N3 O7 S1

RESIDUE   GPX     45
CONECT      P1     4 O11  O21  O3'  O2' 
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   O6   N1  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O11    2 P1   HO1 
CONECT      O21    1 P1  
CONECT      O3'    2 P1   C3' 
CONECT      PA     4 O1A  O2A  O3A  O5' 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
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  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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 P1   C2' 
CONECT      C3'    4 O3'  C4'  C2'  H3' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      HO1    1 O11 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H8     1 C8  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
END
HET    GPX             45
HETNAM     GPX GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE
FORMUL      GPX    C10 H14 N5 O13 P3

RESIDUE   GR1     69
CONECT      N1     3 C7   C26  C1  
CONECT      C7     4 N1   C27 2H7  1H7  
CONECT      O1     1 C26 
CONECT      C8     3 C9   C24  C6  
CONECT      C9     3 C8   C3   H9  
CONECT      C17    4 C18  C16 2H17 1H17 
CONECT      C18    4 C17  C19 2H18 1H18 
CONECT      C19    4 C18  C20 2H19 1H19 
CONECT      C20    4 C19  C21 2H20 1H20 
CONECT      C21    3 C20  N2   N3  
CONECT      N2     2 C21  H2N 
CONECT      N3     3 C21 2H3  1H3  
CONECT      O2     1 C15 
CONECT      O2A    2 C15  H2O 
CONECT      O3     2 C13  H3  
CONECT      C10    4 C12  C13  C16  H10 
CONECT      C11    3 C12  C14  C25 
CONECT      C12    3 C10  C11  C22 
CONECT      C13    4 O3   C10  C14  H13 
CONECT      C14    4 C11  C13 2H14 1H14 
CONECT      C22    3 C12  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C8   C23  C25 
CONECT      C25    3 C11  C24  H25 
CONECT      C3     3 C9   C4  1H3C 
CONECT      C4     3 C3   C5   H4  
CONECT      C26    3 N1   O1   C5  
CONECT      C5     3 C4   C26  C6  
CONECT      C6     3 C8   C5   H6  
CONECT      C27    4 C7  3H27 2H27 1H27 
CONECT      C1     4 N1   C2  2H1  1H1  
CONECT      C2     4 C1  3H2  2H2  1H2  
CONECT      C16    4 C17  C10  C15  H16 
CONECT      C15    3 O2   O2A  C16 
CONECT      H2O    1 O2A 
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT      H9     1 C9  
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT      H3     1 O3  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT     1H3C    1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     3H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     3H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT      H16    1 C16 
CONECT      H2N    1 N2  
CONECT     2H3     1 N3  
CONECT     1H3     1 N3  
END
HET    GR1             69
HETSYN     GR1 GR179849
HETNAM     GR1 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-
HETNAM   2 GR1 HYDROXY-INDAN-1-YL]-HEXANOIC ACID
FORMUL      GR1    C27 H35 N3 O4

RESIDUE   GR3     85
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O36  H3  
CONECT      C4     4 C3   C5   C29  C30 
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  C28 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  O32  H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C22    4 C23  C20 1H22 2H22 
CONECT      C23    3 C22  C24  O35 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  C27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C28    4 C14 1H28 2H28 3H28 
CONECT      C29    3 C4   O31  O34 
CONECT      C30    4 C4  1H30 2H30 3H30 
CONECT      O31    1 C29 
CONECT      O32    2 C16  HO3 
CONECT      O33    1 C21 
CONECT      O34    2 C29  HO4 
CONECT      O35    1 C23 
CONECT      O36    2 C3   C37 
CONECT      C37    3 O36  C38  O39 
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT      O39    1 C37 
CONECT      C20    4 C17  C22  C21  H20 
CONECT      C21    3 O33  C20  H21 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      HO3    1 O32 
xxCONECT      HO4    1 O34 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
END
HET    GR3             85
HETNAM     GR3 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-
HETNAM   2 GR3 HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,
HETNAM   3 GR3 13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]
HETNAM   4 GR3 PHENANTHRENE-4-CARBOXYLIC ACID
FORMUL      GR3    C32 H46 O7

RESIDUE   GR4    108
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O36  H3  
CONECT      C4     4 C3   C5   C29  C30 
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
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 1H11 2H11 
CONECT      C12    4 C11  C13  O2   H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  C28 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  O32  H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C22    4 C23  C20 1H22 2H22 
CONECT      C23    3 C22  C24  O35 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  C27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C28    4 C14  O1  1H28 2H28 
CONECT      C29    3 C4   O31  O34 
CONECT      C30    4 C4  1H30 2H30 3H30 
CONECT      O31    1 C29 
CONECT      O32    2 C16  HO3 
CONECT      O33    1 C21 
CONECT      O34    2 C29  C32 
CONECT      O35    1 C23 
CONECT      O36    2 C3   C37 
CONECT      C37    3 O36  C38  O39 
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT      O39    1 C37 
CONECT      O1     2 C28  HO1 
CONECT      O2     2 C12  HO2 
CONECT      O3     2 C32  C36 
CONECT      C32    4 O34  O3   C33  H32 
CONECT      C33    4 C32  C34  O6   H33 
CONECT      C34    4 C33  C35  O5   H34 
CONECT      C35    4 C34  C36  O4   H35 
CONECT      C36    4 O3   C35  C31  H36 
CONECT      O4     2 C35  HO4 
CONECT      O5     2 C34  HO5 
CONECT      O6     2 C33  HO6 
CONECT      C31    4 C36  O7  1H31 2H31 
CONECT      O7     2 C31  HO7 
CONECT      C20    4 C17  C22  C21  H20 
CONECT      C21    3 O33  C20  H21 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      HO3    1 O32 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      HO7    1 O7  
CONECT      H20    1 C20 
CONECT      H21    1 C21 
END
HET    GR4            108
HETNAM     GR4 R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,
HETNAM   2 GR4 16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,
HETNAM   3 GR4 5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-
HETNAM   4 GR4 CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID
HETNAM   5 GR4 IDOPYRANOSYL ESTER
FORMUL      GR4    C38 H56 O14

RESIDUE   GRE     17
CONECT      C1A    3 O1A  O2A  C1  
CONECT      O1A    1 C1A 
CONECT      O2A    2 C1A HO2A 
CONECT      C1     3 C1A  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   H5  
CONECT      C6     3 C1   C5   O6  
CONECT      O2     2 C2   HO2 
CONECT      O6     2 C6   HO6 
CONECT     HO2A    1 O2A 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO2    1 O2  
CONECT      HO6    1 O6  
END
HET    GRE             17
HETNAM     GRE 2,6-DIHYDROXYBENZOIC ACID
FORMUL      GRE    C7 H6 O4

RESIDUE   GRF     26
CONECT      C1     4 C5   O6   C2   H1  
CONECT      O6     2 C1   HO6 
CONECT      C2     4 C1   C3   O8   H2  
CONECT      O8     2 C2   HO8 
CONECT      C3     4 C2   N19  O4   H3  
CONECT      O4     2 C3   C5  
CONECT      C5     4 C1   O4   C10  H5  
CONECT      C10    4 C5   O12 1H10 2H10 
CONECT      O12    2 C10  P15 
CONECT      N19    3 C3  1H19 2H19 
CONECT      P15    4 O12  O16  O17  O18 
CONECT      O16    2 P15  H16 
CONECT      O17    1 P15 
CONECT      O18    2 P15  H18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      H16    1 O16 
xxCONECT      H18    1 O18 
CONECT      H1     1 C1  
CONECT      HO6    1 O6  
CONECT      H2     1 C2  
CONECT      HO8    1 O8  
END
HET    GRF             26
HETNAM     GRF 5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAMINE
FORMUL      GRF    C5 H12 N1 O7 P1

RESIDUE   GRG     65
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C18    3 C20  C19  C17 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C13    3 C14  C15  C12 
CONECT      C15    4 C16  C13 1H15 2H15 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C11  C8  1HC9 2HC9 
CONECT      C8     3 C9   C10  C7  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C7     3 C8   C6   HC7 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      C5     4 C6   C3  1HC5 2HC5 
CONECT      C3     3 C5   C4   C2  
CONECT      C4     4 C3  1HC4 2HC4 3HC4 
CONECT      C2     3 C3   C1   HC2 
CONECT      C1     4 C2   O1  1HC1 2HC1 
CONECT      O1     2 C1   PA  
CONECT      PA     4 O1   O1A  O3A  O2A 
CONECT      O1A    2 PA  OH1A 
CONECT      O3A    2 PA   PB  
CONECT      O2A    1 PA  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    2 PB  OH1B 
CONECT      O2B    2 PB  OH2B 
CONECT      O3B    1 PB  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      HC7    1 C7  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
CONECT      HC2    1 C2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
xxCONECT     OH1A    1 O1A 
xxCONECT     OH1B    1 O1B 
xxCONECT     OH2B    1 O2B 
END
HET    GRG             65
HETNAM     GRG GERANYLGERANYL DIPHOSPHATE
FORMUL      GRG    C20 H36 O7 P2

RESIDUE   GRL     79
CONECT      C11    4 C16  C12  O13  H11 
CONECT      C12    4 C11  C15 1H12 2H12 
CONECT      O1     2 C1   C14 
CONECT      C14    4 O1   C2  1H14 2H14 
CONECT      C15    4 C12  C1   C2   H15 
CONECT      C16    4 C11  C1  1H16 2H16 
CONECT      C2     4 C14  C15 1H2  2H2  
CONECT      C1     4 O1   C15  C16  H1  
CONECT      O13    2 C11  C21 
CONECT      C21    3 O13  O21  N21 
CONECT      C22    4 N21  C31  C23  H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  C29  C25 
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      O21    1 C21 
CONECT      N21    3 C21  C22 HN21 
CONECT      C31    4 C22  O31  C32  H31 
CONECT      C32    4 C31  N31 1H32 2H32 
CONECT      C33    4 C34  N31 1H33 2H33 
CONECT      C34    4 C33  C36  C35  H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34 1H36 2H36 3H36 
CONECT      O31    2 C31 HO31 
CONECT      O32    1 S31 
CONECT      O33    1 S31 
CONECT      N31    3 C32  C33  S31 
CONECT      S31    4 O32  O33  N31  C41 
CONECT      C41    3 S31  C42  C46 
CONECT      C42    3 C41  C43  H42 
CONECT      C43    3 C42  C44  H43 
CONECT      C44    3 C43  C45  C3  
CONECT      C45    3 C44  C46  H45 
CONECT      C46    3 C41  C45  H46 
CONECT      C3     4 C44  O2  1H3  2H3  
CONECT      O2     2 C3   HO2 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     HN21    1 N21 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     HO31    1 O31 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO2    1 O2  
END
HET    GRL             79
HETNAM     GRL (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,
HETNAM   2 GRL 3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-
HETNAM   3 GRL ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE
FORMUL      GRL    C29 H40 N2 O7 S1

RESIDUE   GRO     21
CONECT      O2     2 C1   HO2 
CONECT      C1     3 O2   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3   C1'  HC2 
CONECT      C3     4 C2  1HC3 2HC3 3HC3 
CONECT      C1'    3 C2   C6'  C2' 
CONECT      C6'    3 C1'  C5' HC6' 
CONECT      C5'    3 C6'  C4' HC5' 
CONECT      C4'    3 C5'  C3' HC4' 
CONECT      C3'    3 C4'  C2' HC3' 
CONECT      C2'    3 C1'  C3' HC2' 
CONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     3HC3    1 C3  
CONECT     HC2'    1 C2' 
CONECT     HC3'    1 C3' 
CONECT     HC4'    1 C4' 
CONECT     HC5'    1 C5' 
CONECT     HC6'    1 C6' 
END
HET    GRO             21
HETNAM     GRO R-2-PHENYL-PROPRIONIC ACID
FORMUL      GRO    C9 H10 O2

RESIDUE   GS      37
CONECT      P      4 O1P  S2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      S2P    2 P   2HSP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
CONECT     2HSP    1 S2P 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GS              37
HETNAM     GS  GUANOSINE-5'-THIO-MONOPHOSPHATE
FORMUL      GS     C10 H14 N5 O6 P1 S1

RESIDUE   GS1     24
CONECT      C1     4 S1   C2   O5   H1  
CONECT      S1     2 C1   HS1 
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  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      H1     1 C1  
CONECT      HS1    1 S1  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    GS1             24
HETNAM     GS1 1-THIO-BETA-D-GLUCOPYRANOSE
FORMUL      GS1    C6 H12 O5 S1

RESIDUE   GS4     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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    GS4             24
HETNAM     GS4 4-THIO-BETA-D-GLUCOPYRANOSE
FORMUL      GS4    C6 H12 O5 S1

RESIDUE   GS5     52
CONECT     CL      1 C13 
CONECT      C13    3CL    C14  C10 
CONECT      C14    3 C13  C11  H14 
CONECT      C11    3 C14  C6   H11 
CONECT      C6     3 C11  C5   S3  
CONECT      C5     3 C6   C10  C2  
CONECT      C10    3 C13  C5   H10 
CONECT      C2     3 C5   C1   H2  
CONECT      C1     3 C2   S4   S3  
CONECT      S4     4 C1   O8   O9   N7  
CONECT      O8     1 S4  
CONECT      O9     1 S4  
CONECT      N7     3 S4   C12  H7  
CONECT      C12    4 N7   C15  C16  H12 
CONECT      C15    3 C12  O19  N18 
CONECT      O19    1 C15 
CONECT      C16    4 C12  C20 1H16 2H16 
CONECT      C20    4 C16  N18 1H20 2H20 
CONECT      N18    3 C15  C20  C21 
CONECT      C21    4 N18  C23  C22  H21 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      C22    3 C21  O25  N24 
CONECT      O25    1 C22 
CONECT      N24    3 C22  C26  C27 
CONECT      C26    4 N24  C28 1H26 2H26 
CONECT      C28    4 C26  O30 1H28 2H28 
CONECT      O30    2 C28  C29 
CONECT      C29    4 O30  C27 1H29 2H29 
CONECT      C27    4 N24  C29 1H27 2H27 
CONECT      S3     2 C6   C1  
CONECT      H14    1 C14 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H2     1 C2  
CONECT      H7     1 N7  
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
END
HET    GS5             52
HETNAM     GS5 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-
HETNAM   2 GS5 OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-
HETNAM   3 GS5 SULFONAMIDE
FORMUL      GS5    C19 H22 N3 O5 CL1 S2

RESIDUE   GS6     52
CONECT     CL      1 C1  
CONECT      C1     3CL    C2   C10 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   S2  
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   C6   H5  
CONECT      C9     3 C4   C10  H9  
CONECT      C10    3 C1   C9   H10 
CONECT      C6     3 C5   S1   S2  
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  C15  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N2  1H14 2H14 
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 1H17 2H17 3H17 
CONECT      C18    3 C16  O4   N3  
CONECT      O4     1 C18 
CONECT      N3     3 C18  C19  C23 
CONECT      C19    4 N3   C20 1H19 2H19 
CONECT      C20    4 C19  O5  1H20 2H20 
CONECT      O5     2 C20  C22 
CONECT      C22    4 O5   C23 1H22 2H22 
CONECT      C23    4 N3   C22 1H23 2H23 
CONECT      S2     2 C3   C6  
CONECT      H2     1 C2  
CONECT      H10    1 C10 
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT      H1     1 N1  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
END
HET    GS6             52
HETNAM     GS6 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-
HETNAM   2 GS6 OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-
HETNAM   3 GS6 SULFONAMIDE
FORMUL      GS6    C19 H22 N3 O5 CL1 S2

RESIDUE   GSA     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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   S   
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      S      4 O4   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
CONECT     3HOS    1 O3S 
END
HET    GSA             28
HETNAM     GSA O4-SULFONYLGALACTOSE
FORMUL      GSA    C6 H12 O9 S1

RESIDUE   GSB     50
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HO1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   HO3 
CONECT      CB2    4 CA2  SG2 1HB2 2HB2 
CONECT      SG2    2 CB2  C'  
CONECT      C'     4 SG2  C1' 1H'  2H'  
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
xxCONECT      HO1    1 O12 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO3    1 O32 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1H'     1 C'  
CONECT     2H'     1 C'  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    GSB             50
HETNAM     GSB S-BENZYL-GLUTATHIONE
FORMUL      GSB    C17 H23 N3 O6 S1

RESIDUE   GSC     17
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    S    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      S      2 CA   C1  
CONECT      C1     4 S    C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
xxCONECT      HXT    1 OXT 
END
HET    GSC             17
HETNAM     GSC 2-ETHYLTHIO GLYCINE
FORMUL      GSC    C4 H9 N1 O2 S1

RESIDUE   GSD     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   S4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      S4     2 C4   HS4 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HS4    1 S4  
CONECT      HO6    1 O6  
END
HET    GSD             24
HETNAM     GSD 4-THIO-D-GLUCOSE
FORMUL      GSD    C6 H12 O5 S1

RESIDUE   GSE     30
CONECT      C1     4 O11  C2  1H1  2H1  
CONECT      O11    2 C1   P   
CONECT      O12    2 P    C11 
CONECT      C2     4 C1   C3   O21  H2  
CONECT      C3     4 C2   O31 1H3  2H3  
CONECT      O31    2 C3   HO1 
CONECT      P      4 O11  O12  O14  O13 
CONECT      O14    2 P    HO4 
CONECT      O13    1 P   
CONECT      O21    2 C2   HO2 
CONECT      C11    4 O12  C12 1H11 2H11 
CONECT      C12    4 C11  N    C13  H12 
CONECT      N      3 C12 1HN  2HN  
CONECT      C13    3 C12  O16  O15 
CONECT      O16    2 C13  HO6 
CONECT      O15    1 C13 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO1    1 O31 
xxCONECT      HO4    1 O14 
CONECT      HO2    1 O21 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HO6    1 O16 
END
HET    GSE             30
HETNAM     GSE L-ALPHA-GLYCEROPHOSPHORYLSERINE
FORMUL      GSE    C6 H14 N1 O8 P1

RESIDUE   GSF     39
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  OE1  N2  
CONECT      OE1    1 CD1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    2 C1   H11 
CONECT      O12    1 C1  
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 CB1  C1   N1   HA1 
CONECT      N2     3 CD1  CA2  HN2 
CONECT      CA2    4 N2   CB2  C2   HA2 
CONECT      CB2    4 CA2  SG2 1HB2 2HB2 
CONECT      SG2    3 CB2  O1S  O2S 
CONECT      O1S    1 SG2 
CONECT      O2S    2 SG2  H2S 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    2 C3   H31 
CONECT      O32    1 C3  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      H2S    1 O2S 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      H31    1 O31 
xxCONECT      H11    1 O11 
END
HET    GSF             39
HETSYN     GSF GLUTATHIONE SULFINATE
HETNAM     GSF L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE
FORMUL      GSF    C10 H17 N3 O8 S1

RESIDUE   GSG     55
CONECT      C1     3 N1   C6   C2  
CONECT      C2     3 C1   C3   C8  
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 C1   HN1  C7  
CONECT      C7     3 N1   O1   O2  
CONECT      O1     1 C7  
CONECT      C8     4 C2  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      O2     2 C7   C10 
CONECT      C10    3 O2   C11  C18 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  N2   C17 
CONECT      N2     3 C13  C14  C15 
CONECT      C14    4 N2  1H14 2H14 3H14 
CONECT      C15    4 N2   H15  C16  N3  
CONECT      C16    4 C15  C17  C19  C20 
CONECT      C17    3 C13  C16  C18 
CONECT      C18    3 C10  C17  H18 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C20    4 C16 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  N3  
CONECT      N3     4 C15  C21  O3   C22 
CONECT      O3     1 N3  
CONECT      C22    4 N3  1H22 2H22 3H22 
CONECT      HN1    1 N1  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H15    1 C15 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    GSG             55
HETSYN     GSG GANSTIGMINE; (-)-(3AS,8AS,1S)-1,2,3,3A,8A-HEXAHYDRO-1,
HETSYN   2 GSG 3A,8-TRIMETHYLPYRROLO[2,3-B]INDOL-5-OL-2'-
HETSYN   3 GSG ETHYLPHENYLCARBAMATE N-OXIDE HYDROCHLORIDE
HETNAM     GSG 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-
HETNAM   2 GSG HEXAHYDROPYRROLO[2,3-B]INDOL-5-YL 2-
HETNAM   3 GSG ETHYLPHENYLCARBAMATE
FORMUL      GSG    C22 H27 N3 O3

RESIDUE   GSH     37
CONECT      N1     3 CA1 1HN1 2HN1 
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 2HB1 3HB1 
CONECT      CG1    4 CB1  CD1 2HG1 3HG1 
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 2HB2 3HB2 
CONECT      SG2    2 CB2  HSG 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   H32 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT      HSG    1 SG2 
CONECT      HA2    1 CA2 
CONECT      HN2    1 N2  
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      H12    1 O12 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      H32    1 O32 
END
HET    GSH             37
HETNAM     GSH GLUTATHIONE
FORMUL      GSH    C10 H17 N3 O6 S1

RESIDUE   GSJ     67
CONECT      C23    41H23 2H23 3H23  S2  
CONECT      S2     4 C23  O5   O6   N4  
CONECT      O5     1 S2  
CONECT      O6     1 S2  
CONECT      N4     3 S2   H4   C22 
CONECT      C22    4 N4  1H22 2H22  C11 
CONECT      C11    4 C22 1H11 2H11  N3  
CONECT      N3     3 C11  C19  C18 
CONECT      C19    4 N3   H19  C20  C21 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19 1H21 2H21 3H21 
CONECT      C18    3 N3   O4   C16 
CONECT      O4     1 C18 
CONECT      C16    4 C18  C17  N2   H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      N2     3 C16  C15  C14 
CONECT      C15    3 N2   O3   C12 
CONECT      O3     1 C15 
CONECT      C12    4 C15  C13  N1   H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 N2   C13 1H14 2H14 
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   C7   C5  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  C4  
CONECT      C10    3 C9   C1   H10 
CONECT      C4     3 C9   C5   C3  
CONECT      C5     3 C6   C4   H5  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C10  C2  CL1  
CONECT     CL1     1 C1  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H4     1 N4  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H1     1 N1  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    GSJ             67
HETNAM     GSJ 1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)
HETNAM   2 GSJ SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-
HETNAM   3 GSJ [(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)-
FORMUL      GSJ    C23 H31 N4 O6 CL1 S2

RESIDUE   GSK     55
CONECT     CL1     1 C1  
CONECT      C1     3CL1   C2   C10 
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      C9     3 C4   C10  C8  
CONECT      C10    3 C1   C9   H10 
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C5   C7   S1  
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  C15  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N2  1H14 2H14 
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 1H17 2H17 3H17 
CONECT      C18    3 C16  O4   N3  
CONECT      O4     1 C18 
CONECT      N3     3 C18  C19  C23 
CONECT      C19    4 N3   C20 1H19 2H19 
CONECT      C20    4 C19  O5  1H20 2H20 
CONECT      O5     2 C20  C22 
CONECT      C22    4 O5   C23 1H22 2H22 
CONECT      C23    4 N3   C22 1H23 2H23 
CONECT      H2     1 C2  
CONECT      H10    1 C10 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H1     1 N1  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
END
HET    GSK             55
HETNAM     GSK 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-
HETNAM   2 GSK OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-
HETNAM   3 GSK NAPHTHALENESULFONAMIDE
FORMUL      GSK    C21 H24 N3 O5 CL1 S1

RESIDUE   GSL    121
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   O    C1   H2  
CONECT      O      2 C2   HO  
CONECT      C1     4 C2   C    N    H1  
CONECT      C      4 C1   O1  1H   2H   
CONECT      O1     2 C    C29 
CONECT      C29    4 O1   O3   C30  H29 
CONECT      O3     2 C29  C28 
CONECT      C28    4 O3   C33  C34  H28 
CONECT      C34    3 C28  O7   O6  
CONECT      O7     2 C34  HO7 
CONECT      O6     1 C34 
CONECT      C33    4 C28  O5   C32  H33 
CONECT      O5     2 C33  HO5 
CONECT      C32    4 C33  O4   C30  H32 
CONECT      O4     2 C32  HO4 
CONECT      C30    4 C29  C32  O31  H30 
CONECT      O31    2 C30  H31 
CONECT      N      3 C1   C18  HN  
CONECT      C18    3 N    O2   C19 
CONECT      O2     1 C18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C38 1H27 2H27 
CONECT      C38    4 C27  C37 1H38 2H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36 1H35 2H35 3H35 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO     1 O   
CONECT      H1     1 C1  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H33    1 C33 
CONECT      HO5    1 O5  
CONECT      H32    1 C32 
CONECT      HO4    1 O4  
CONECT      H30    1 C30 
CONECT      H31    1 O31 
xxCONECT      HO7    1 O7  
CONECT      HN     1 N   
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    GSL            121
HETSYN     GSL (2S,3R)-N-MYRISTOYL-1-O-(ALPHA-D-GALACTURONOSYL)-2-N-
HETSYN   2 GSL OCTADECANE-3-OL
HETNAM     GSL (2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL
HETNAM   2 GSL ALPHA-D-GALACTOPYRANOSIDURONIC ACID
FORMUL      GSL    C38 H73 N1 O9

RESIDUE   GSM     40
CONECT      O32    2 C3   H32 
CONECT      C3     3 O32  CA3  O31 
CONECT      O31    1 C3  
CONECT      CA3    4 C3   N3  1HA3 2HA3 
CONECT      N3     3 CA3  C2   HN3 
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    4 C2   CB2  N2   HA2 
CONECT      CB2    4 CA2  SG2 1HB2 2HB2 
CONECT      SG2    2 CB2  C4  
CONECT      C4     4 SG2 1H4  2H4  3H4  
CONECT      N2     3 CA2  CD1  HN2 
CONECT      CD1    3 N2   OE1  CG1 
CONECT      OE1    1 CD1 
CONECT      CG1    4 CD1  CB1 1HG1 2HG1 
CONECT      CB1    4 CG1  CA1 1HB1 2HB1 
CONECT      CA1    4 CB1  N1   C1   HA1 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    2 C1   H11 
CONECT      O12    1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HA2    1 CA2 
CONECT      HN2    1 N2  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      H11    1 O11 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H32    1 O32 
END
HET    GSM             40
HETSYN     GSM S-METHYL-GLUTATHIONE
HETNAM     GSM L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE
FORMUL      GSM    C11 H19 N3 O6 S1

RESIDUE   GSN     36
CONECT      OXT    1 C   
CONECT      C      3 OXT  CA   O   
CONECT      O      1 C   
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CAG 1HB  2HB  
CONECT      CAG    4 CB   CAH 1HAG 2HAG 
CONECT      CAH    3 CAG  OAI  NAJ 
CONECT      OAI    1 CAH 
CONECT      NAJ    3 CAH  CAK  HAJ 
CONECT      CAK    4 NAJ  CAL  CAO  HAK 
CONECT      CAL    4 CAK  SAM 1HAL 2HAL 
CONECT      SAM    2 CAL  NAN 
CONECT      NAN    2 SAM  OAV 
CONECT      OAV    1 NAN 
CONECT      CAO    3 CAK  OAP  NAQ 
CONECT      OAP    1 CAO 
CONECT      NAQ    3 CAO  CAR  HAQ 
CONECT      CAR    4 NAQ  CAS 1HAR 2HAR 
CONECT      CAS    3 CAR  OAU  OAT 
CONECT      OAU    1 CAS 
CONECT      OAT    1 CAS 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT      HAJ    1 NAJ 
CONECT      HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HAQ    1 NAQ 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
END
HET    GSN             36
HETSYN     GSN S-NITROSOGLUTATHIONE, S-NITROSO GAMMA-
HETSYN   2 GSN GLUTAMYLCYSTEINYLGLYCINE
HETNAM     GSN 2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-
HETNAM   2 GSN NITROSOSULFANYL-ETHYL]AMINO-5-OXO-PENTANOATE
FORMUL      GSN    C10 H14 N4 O7 S1 2-

RESIDUE   GSO     54
CONECT      C      3 OT1  OT2  CA  
CONECT      OT1    2 C    HT1 
CONECT      OT2    1 C   
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 C    N    CB   HA  
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CB2    4 SG2  CA2 1HB2 2HB2 
CONECT      SG2    2 CB2  CD2 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     3 CG   OE   N2  
CONECT      OE     1 CD  
CONECT      N2     3 CD   CA2  H2  
CONECT      CA2    4 CB2  N2   C2   HA2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  H3  
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   H32 
CONECT      OF2    2 C22  HF2 
CONECT      CD2    4 SG2  C22 1HD2 2HD2 
CONECT      CG2    3 CL1  CL2  HG2 
CONECT      CL1    3 CG2  CM1  HL1 
CONECT      CL2    3 CG2  CM2  HL2 
CONECT      CM1    3 CL1  CZ   C22 
CONECT      CM2    3 CL2  CZ   HM2 
CONECT      CZ     3 CM1  CM2  HZ  
CONECT      C22    4 OF2  CD2  CM1  H22 
CONECT      HT1    1 OT1 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HA2    1 CA2 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT      H2     1 N2  
CONECT      H3     1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      H32    1 O32 
CONECT      HF2    1 OF2 
CONECT      H22    1 C22 
CONECT      HG2    1 CG2 
CONECT      HL1    1 CL1 
CONECT      HL2    1 CL2 
CONECT      HM2    1 CM2 
CONECT      HZ     1 CZ  
END
HET    GSO             54
HETNAM     GSO L-GAMMA-GLUTAMYL-S-[(2S)-2-HYDROXY-2-PHENYLETHYL]-L-
HETNAM   2 GSO CYSTEINYLGLYCINE
FORMUL      GSO    C18 H25 N3 O7 S1

RESIDUE   GSP     48
CONECT      PG     4 S1G  O2G  O3G  O3B 
CONECT      O3B    2 PG   PB  
CONECT      S1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    GSP             48
HETNAM     GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
FORMUL      GSP    C10 H16 N5 O13 P3 S1

RESIDUE   GSQ     53
CONECT     CL      1 C13 
CONECT      C13    3CL    C14  C10 
CONECT      C14    3 C13  C11  H14 
CONECT      C11    3 C14  C6   H11 
CONECT      C6     3 C11  N1   C5  
CONECT      N1     3 C6   C1   H1  
CONECT      C5     3 C6   C10  C2  
CONECT      C10    3 C13  C5   H10 
CONECT      C2     3 C5   C1   H2  
CONECT      C1     3 N1   C2   S4  
CONECT      S4     4 C1   O8   O9   N7  
CONECT      O8     1 S4  
CONECT      O9     1 S4  
CONECT      N7     3 S4   C12  H7  
CONECT      C12    4 N7   C15  C16  H12 
CONECT      C15    3 C12  O19  N18 
CONECT      O19    1 C15 
CONECT      C16    4 C12  C20 1H16 2H16 
CONECT      C20    4 C16  N18 1H20 2H20 
CONECT      N18    3 C15  C20  C21 
CONECT      C21    4 N18  C23  C22  H21 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      C22    3 C21  O25  N24 
CONECT      O25    1 C22 
CONECT      N24    3 C22  C26  C27 
CONECT      C26    4 N24  C28 1H26 2H26 
CONECT      C28    4 C26  O30 1H28 2H28 
CONECT      O30    2 C28  C29 
CONECT      C29    4 O30  C27 1H29 2H29 
CONECT      C27    4 N24  C29 1H27 2H27 
CONECT      H14    1 C14 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H1     1 N1  
CONECT      H2     1 C2  
CONECT      H7     1 N7  
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
END
HET    GSQ             53
HETNAM     GSQ 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-
HETNAM   2 GSQ 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-
HETNAM   3 GSQ SULFONAMIDE
FORMUL      GSQ    C19 H23 N4 O5 CL1 S1

RESIDUE   GSR     54
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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   H2   CA  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      CA     4 N2   CB   CJ   HA  
CONECT      CB     4 CA   OB  1HB  2HB  
CONECT      OB     2 CB   HB  
CONECT      CJ     3 CA   CO   CO' 
CONECT      CO     3 CJ   CM   HO  
CONECT      CO'    3 CJ   CM'  HO' 
CONECT      CM     3 CO   CP   HM  
CONECT      CM'    3 CO'  CP   HM' 
CONECT      CP     3 CM   CM'  HP  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT      H2     1 N2  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HB     1 OB  
CONECT      HO     1 CO  
CONECT      HO'    1 CO' 
CONECT      HM     1 CM  
CONECT      HM'    1 CM' 
CONECT      HP     1 CP  
END
HET    GSR             54
HETNAM     GSR 2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
FORMUL      GSR    C18 H22 N5 O8 P1

RESIDUE   GSS     54
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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   H2   CA  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      CA     4 N2   CB   CJ   HA  
CONECT      CB     4 CA   OB  1HB  2HB  
CONECT      OB     2 CB   HB  
CONECT      CJ     3 CA   CO   CO' 
CONECT      CO     3 CJ   CM   HO  
CONECT      CO'    3 CJ   CM'  HO' 
CONECT      CM     3 CO   CP   HM  
CONECT      CM'    3 CO'  CP   HM' 
CONECT      CP     3 CM   CM'  HP  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT      H2     1 N2  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HB     1 OB  
CONECT      HO     1 CO  
CONECT      HO'    1 CO' 
CONECT      HM     1 CM  
CONECT      HM'    1 CM' 
CONECT      HP     1 CP  
END
HET    GSS             54
HETNAM     GSS 2'-DEOXY-N2-(S)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
FORMUL      GSS    C18 H22 N5 O8 P1

RESIDUE   GST     39
CONECT      PA     4 O1A  O2A  O3A  O1B 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
CONECT      O3A    2 PA   H3A 
CONECT      O1B    2 PA   PB  
CONECT      PB     4 O1B  O2B  O3B  S1  
CONECT      O2B    1 PB  
CONECT      O3B    2 PB   H3B 
CONECT      S1     2 PB   C1  
CONECT      C1     4 S1  1H1  2H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C10  C4  
CONECT      C10    4 C3  1H10 2H10 3H10 
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   C9   C8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C8     4 C7  1H8  2H8  3H8  
xxCONECT      H1A    1 O1A 
xxCONECT      H3A    1 O3A 
xxCONECT      H3B    1 O3B 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    GST             39
HETSYN     GST S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGEN
HETSYN   2 GST THIODIPHOSPHATE
HETNAM     GST GERANYL S-THIOLODIPHOSPHATE
FORMUL      GST    C10 H20 O6 P2 S1

RESIDUE   GSU     53
CONECT      C2     3 N1   H2   N3  
CONECT      S      4 N10  O1S  O2S  O5* 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   HA   C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    2 CD   HE1 
CONECT      OE2    1 CD  
CONECT      C      3 CA   O    N10 
CONECT      O      1 C   
CONECT      N10    3 S    C    H10 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O5*    2 S    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N9   C2* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C2   C4  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2* *HO2 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3* *HO3 
xxCONECT      HE1    1 OE1 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H10    1 N10 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
END
HET    GSU             53
HETNAM     GSU O5'-(L-GLUTAMYL-SULFAMOYL)-ADENOSINE
FORMUL      GSU    C15 H21 N7 O9 S1

RESIDUE   GSW     36
CONECT      O12    1 C1  
CONECT      C1     3 O12  O11  CA1 
CONECT      O11    2 C1   H11 
CONECT      CA1    4 C1   N1   CB1  HA1 
CONECT      N1     3 CA1 1H1N 2H1N 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  OE1  N2  
CONECT      OE1    1 CD1 
CONECT      N2     3 CD1  CA2  H2  
CONECT      CA2    4 N2   CB2  C2   HA2 
CONECT      CB2    4 CA2  SG2 1HB2 2HB2 
CONECT      SG2    1 CB2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  H3  
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    2 C3   H31 
CONECT      O32    1 C3  
CONECT      H11    1 O11 
CONECT      HA1    1 CA1 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      H2     1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      H3     1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      H31    1 O31 
END
HET    GSW             36
HETSYN     GSW GLUTATHIONE
HETNAM     GSW D-GAMMA-GLUTAMYL-L-CYSTEINYLGLYCINE
FORMUL      GSW    C10 H16 N3 O6 S1

RESIDUE   GSX     53
CONECT     CL1     1 C1  
CONECT      C1     3CL1   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   S3  
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   S1   S3  
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  C15  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N2  1H14 2H14 
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 1H17 2H17 3H17 
CONECT      C18    3 C16  O4   N3  
CONECT      O4     1 C18 
CONECT      N3     3 C18  C19  C23 
CONECT      C19    4 N3   C20 1H19 2H19 
CONECT      C20    4 C19  O5  1H20 2H20 
CONECT      O5     2 C20  C22 
CONECT      C22    4 O5   C23 1H22 2H22 
CONECT      C23    4 N3   C22 1H23 2H23 
CONECT      S3     2 C9   C6  
CONECT      S6     2 C1   C4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H1     1 N1  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
END
HET    GSX             53
HETNAM     GSX 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-
HETNAM   2 GSX OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-
HETNAM   3 GSX SULFONAMIDE
FORMUL      GSX    C19 H22 N3 O5 CL1 S3

RESIDUE   GSZ     55
CONECT      CAZ    4 CAN 1HAZ 2HAZ 3HAZ 
CONECT      CAN    4 CAZ  CBA  CAL  HAN 
CONECT      CBA    4 CAN 1HBA 2HBA 3HBA 
CONECT      CAL    3 CAN  OAM  NAK 
CONECT      OAM    1 CAL 
CONECT      NAK    3 CAL  CAC  HAK 
CONECT      CAC    4 NAK  CAB  CAD  HAC 
CONECT      CAB    4 CAC  OAG  CAA  HAB 
CONECT      OAG    2 CAB  HAG 
CONECT      CAA    4 CAB  OAH  CAF  HAA 
CONECT      OAH    2 CAA  HAH 
CONECT      CAF    4 CAA  CAI  NAE  HAF 
CONECT      CAI    4 CAF  OAJ 1HAI 2HAI 
CONECT      OAJ    2 CAI  HAJ 
CONECT      NAE    3 CAF  CAQ  CAD 
CONECT      CAQ    3 NAE  CAP  HAQ 
CONECT      CAD    3 CAC  NAE  NAO 
CONECT      NAO    3 CAD  CAP  HAO 
CONECT      CAP    3 CAQ  NAO  CAR 
CONECT      CAR    4 CAP  CAS 1HAR 2HAR 
CONECT      CAS    4 CAR  CAT 1HAS 2HAS 
CONECT      CAT    3 CAS  CAU  CAY 
CONECT      CAU    3 CAT  CAV  HAU 
CONECT      CAV    3 CAU  CAW  HAV 
CONECT      CAW    3 CAV  CAX  HAW 
CONECT      CAX    3 CAW  CAY  HAX 
CONECT      CAY    3 CAT  CAX  HAY 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT     3HAZ    1 CAZ 
CONECT      HAN    1 CAN 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     3HBA    1 CBA 
CONECT      HAK    1 NAK 
CONECT      HAC    1 CAC 
CONECT      HAB    1 CAB 
CONECT      HAG    1 OAG 
CONECT      HAA    1 CAA 
CONECT      HAH    1 OAH 
CONECT      HAF    1 CAF 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT      HAJ    1 OAJ 
CONECT      HAQ    1 CAQ 
CONECT      HAO    1 NAO 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT      HAU    1 CAU 
CONECT      HAY    1 CAY 
CONECT      HAV    1 CAV 
CONECT      HAW    1 CAW 
CONECT      HAX    1 CAX 
END
HET    GSZ             55
HETNAM     GSZ N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-
HETNAM   2 GSZ PHENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]
HETNAM   3 GSZ PYRIDIN-8-YL]-2-METHYLPROPANAMIDE
FORMUL      GSZ    C20 H28 N3 O4

RESIDUE   GT9     41
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
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  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    GT9             41
HETNAM     GT9 S-NONYL-CYSTEINE
FORMUL      GT9    C12 H25 N1 O2 S1

RESIDUE   GTA     81
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      O6     1 C6  
CONECT      C6     3 O6   C5   N1  
CONECT      C5     3 C6   N7   C4  
CONECT      N7     3 C5   C7   C8  
CONECT      C7     4 N7  1H7  2H7  3H7  
CONECT      C8     3 N7   N9   H8  
CONECT      N9     3 C8   C4   C1A 
CONECT      C4     3 C5   N9   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N2   N3   N1  
CONECT      N1     3 C6   C2   HN1 
CONECT      O3A    2 C3A AHO3 
CONECT      C1A    4 N9   C2A  O4A  H1A 
CONECT      C2A    4 C1A  C3A  O2A  H2A 
CONECT      C3A    4 O3A  C2A  C4A  H3A 
CONECT      C4A    4 C3A  C5A  O4A  H4A 
CONECT      C5A    4 C4A  O15 1H5A 2H5A 
CONECT      O4A    2 C1A  C4A 
CONECT      O2A    2 C2A AHO2 
CONECT      P1     4 O11  O12  O13  O15 
CONECT      O11    1 P1  
CONECT      O12    2 P1  2H12 
CONECT      O13    2 P1   P2  
CONECT      O15    2 C5A  P1  
CONECT      P2     4 O13  O22  O21  O23 
CONECT      O22    2 P2  2H22 
CONECT      O21    1 P2  
CONECT      O23    2 P2   P3  
CONECT      P3     4 O23  O32  O31  O33 
CONECT      O32    2 P3  2H32 
CONECT      O31    1 P3  
CONECT      O33    2 P3   C5B 
CONECT      C5B    4 O33  C4B 1H5B 2H5B 
CONECT      C4B    4 C5B  O4B  C3B  H4B 
CONECT      O4B    2 C4B  C1B 
CONECT      C3B    4 C4B  O3B  C2B  H3B 
CONECT      O3B    2 C3B BHO3 
CONECT      C2B    4 C3B  O2B  C1B  H2B 
CONECT      O2B    2 C2B BHO2 
CONECT      C1B    4 O4B  C2B  N9C  H1B 
CONECT      N9C    3 C1B  C8C  C4C 
CONECT      C8C    3 N9C  N7C  H8C 
CONECT      N7C    2 C8C  C5C 
CONECT      C5C    3 N7C  C6C  C4C 
CONECT      C6C    3 C5C  N6C  N1C 
CONECT      N6C    3 C6C 1HN6 2HN6 
CONECT      N1C    2 C6C  C2C 
CONECT      C2C    3 N1C  N3C  H2C 
CONECT      N3C    2 C2C  C4C 
CONECT      C4C    3 N9C  C5C  N3C 
xxCONECT     2H32    1 O32 
xxCONECT     2H22    1 O22 
xxCONECT     2H12    1 O12 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H4A    1 C4A 
CONECT      H3A    1 C3A 
CONECT     AHO3    1 O3A 
CONECT      H2A    1 C2A 
CONECT     AHO2    1 O2A 
CONECT      H1A    1 C1A 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H4B    1 C4B 
CONECT      H3B    1 C3B 
CONECT     BHO3    1 O3B 
CONECT      H2B    1 C2B 
CONECT     BHO2    1 O2B 
CONECT      H1B    1 C1B 
CONECT      H8C    1 C8C 
CONECT      H2C    1 C2C 
CONECT     1HN6    1 N6C 
CONECT     2HN6    1 N6C 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
END
HET    GTA             81
HETSYN     GTA 7-METHYL-GPPPA
HETNAM     GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE
FORMUL      GTA    C21 H30 N10 O17 P3 1+

RESIDUE   GTB     52
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HO1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  C'  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   HO3 
CONECT      C'     4 SG2  C1' 1H'  2H'  
CONECT      C1'    3 C'   C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C5'  N41 
CONECT      N41    3 C4'  O41  O42 
CONECT      O41    1 N41 
CONECT      O42    1 N41 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
xxCONECT      HO1    1 O12 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO3    1 O32 
CONECT     1H'     1 C'  
CONECT     2H'     1 C'  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    GTB             52
HETNAM     GTB S-(P-NITROBENZYL)GLUTATHIONE
FORMUL      GTB    C17 H22 N4 O8 S1

RESIDUE   GTD     55
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1  HO12 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  C1' 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3  HO32 
CONECT      C1'    4 SG2  C6'  C2'  H1' 
CONECT      C2'    3 C1'  C3'  N2' 
CONECT      N2'    3 C2'  O21  O22 
CONECT      O21    1 N2' 
CONECT      O22    1 N2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    4 C3'  C5'  N4'  H4' 
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'  N6' 
CONECT      N6'    3 C6'  O61  O62 
CONECT      O61    1 N6' 
CONECT      O62    1 N6' 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
xxCONECT     HO12    1 O12 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT     HO32    1 O32 
CONECT      H1'    1 C1' 
CONECT      H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
END
HET    GTD             55
HETSYN     GTD (S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2,
HETSYN   2 GTD 4,6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO)
HETSYN   3 GTD -5-OXOPENTANOIC ACID
HETNAM     GTD 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE
FORMUL      GTD    C16 H20 N6 O12 S1

RESIDUE   GTE      2
CONECT      O4     1 HO4 
CONECT      HO4    1 O4  
END
HET    GTE              2
HETNAM     GTE GLUCOSE 4-O4 GROUP
FORMUL      GTE    H1 O1

RESIDUE   GTG     82
CONECT      PA     4 O1A  O2A  O3A O5*A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      N9A    3 C8A  C4A C1*A 
CONECT      C8A    3 N9A  N7A  H8  
CONECT      N7A    3 C8A C7MA  C5A 
CONECT     C7MA    4 N7A 1HC7 2HC7 3HC7 
CONECT      C5A    3 N7A  C6A  C4A 
CONECT      C6A    3 C5A  O6A  N1A 
CONECT      O6A    1 C6A 
CONECT      N1A    3 C6A  C2A  HN1 
CONECT      C2A    3 N1A  N2A  N3A 
CONECT      N2A    3 C2A 1HN2 2HN2 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT     O5*A    2 PA  C5*A 
CONECT     C5*A    4O5*A C4*A 1H5* 2H5* 
CONECT     C4*A    4C5*A O4*A C3*A  H4* 
CONECT     O4*A    2C4*A C1*A 
CONECT     C3*A    4C4*A O3*A C2*A  H3* 
CONECT     O3*A    2C3*A *HO3 
CONECT     C2*A    4C3*A O2*A C1*A  H2* 
CONECT     O2*A    2C2*A *HO2 
CONECT     C1*A    4 N9A O4*A C2*A  H1* 
CONECT      PG     4 O3B  O1G  O2G O5*B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT     O5*B    2 PG  C5*B 
CONECT     C5*B    4O5*B C4*B 1H5B 2H5B 
CONECT     C4*B    4C5*B O4*B C3*B  H4B 
CONECT     O4*B    2C4*B C1*B 
CONECT     C3*B    4C4*B O3*B C2*B  H3B 
CONECT     O3*B    2C3*B OH3B 
CONECT     C2*B    4C3*B O2*B C1*B  H2B 
CONECT     O2*B    2C2*B OH2B 
CONECT     C1*B    4O4*B C2*B  N9B  H1B 
CONECT      N9B    3C1*B  C8B  C4B 
CONECT      C8B    3 N9B  N7B  H8B 
CONECT      N7B    2 C8B  C5B 
CONECT      C5B    3 N7B  C6B  C4B 
CONECT      C6B    3 C5B  O6B  N1B 
CONECT      O6B    1 C6B 
CONECT      N1B    3 C6B  C2B NH1B 
CONECT      C2B    3 N1B  N2B  N3B 
CONECT      N2B    3 C2B 1H2B 2H2B 
CONECT      N3B    2 C2B  C4B 
CONECT      C4B    3 N9B  C5B  N3B 
CONECT      HN1    1 N1A 
CONECT     1HN2    1 N2A 
CONECT     2HN2    1 N2A 
CONECT     1HC7    1C7MA 
CONECT     2HC7    1C7MA 
CONECT     3HC7    1C7MA 
CONECT      H8     1 C8A 
CONECT      H1*    1C1*A 
CONECT     *HO2    1O2*A 
CONECT     *HO3    1O3*A 
CONECT      H2*    1C2*A 
CONECT      H3*    1C3*A 
CONECT      H4*    1C4*A 
CONECT     1H5*    1C5*A 
CONECT     2H5*    1C5*A 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
CONECT     1H5B    1C5*B 
CONECT     2H5B    1C5*B 
CONECT      H4B    1C4*B 
CONECT      H1B    1C1*B 
CONECT      H2B    1C2*B 
CONECT      H3B    1C3*B 
CONECT     OH3B    1O3*B 
CONECT     OH2B    1O2*B 
CONECT      H8B    1 C8B 
CONECT     1H2B    1 N2B 
CONECT     2H2B    1 N2B 
CONECT     NH1B    1 N1B 
END
HET    GTG             82
HETSYN     GTG MRNA CAP ANALOG N7-METHYL GPPPG
HETNAM     GTG 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE
FORMUL      GTG    C21 H30 N10 O18 P3 1+

RESIDUE   GTH     65
CONECT      N      3 C9   C13  HN  
CONECT      N1     3 CA  1HN1 2HN1 
CONECT      CA     4 N1   C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG   O8   HB  
CONECT      CG     4 CB  1HG  2HG  3HG  
CONECT      C1     4 O1   C5   C6   H1  
CONECT      O1     2 C1   C2  
CONECT      C2     4 O1   O2   C3   H2  
CONECT      O2     2 C2   C10 
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 C1   C4   O5   H5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C1   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 O7   C11  C12  H7  
CONECT      O7     2 C7   C8  
CONECT      C8     4 O7   O8   C9   H8  
CONECT      O8     2 CB   C8  
CONECT      C9     4 N    C8   C10  H9  
CONECT      C10    4 O2   C9   C11  H10 
CONECT      C11    4 C7   C10  O9   H11 
CONECT      O9     2 C11  HO9 
CONECT      C12    4 C7   O10 1H12 2H12 
CONECT      O10    2 C12  HOA 
CONECT      C13    3 N    O11  C14 
CONECT      O11    1 C13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      HN     1 N   
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
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      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      HO9    1 O9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HOA    1 O10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    GTH             65
HETSYN     GTH GLYCOSYLATED THREONINE
HETNAM     GTH 3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-
HETNAM   2 GTH GLUCOPYRANOSIDE]
FORMUL      GTH    C18 H32 N2 O13

RESIDUE   GTL     25
CONECT      C1     3 N1   C2   N5  
CONECT      N1     2 C1   O7  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      N5     3 C1   C5   H5  
CONECT      O7     2 N1   H7  
CONECT      O2     2 C2   HA  
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 N5   C4   C6   HB  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      H2     1 C2  
CONECT      H5     1 N5  
CONECT      H7     1 O7  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
CONECT      HB     1 C5  
CONECT      HC     1 O3  
CONECT      H4     1 C4  
CONECT      HD     1 O4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    GTL             25
HETSYN     GTL D-GALACTOHYDROXIMO-1,5-LACTAM
HETNAM     GTL (2E,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-
HETNAM   2 GTL PIPERIDINONE
FORMUL      GTL    C6 H12 N2 O5

RESIDUE   GTM     27
CONECT      C1     4 O1   H1   C2   O5  
CONECT      C2     4 C1   O2   H2   C3  
CONECT      C3     4 C2   O3   H3   C4  
CONECT      C4     4 C3   S4   H4   C5  
CONECT      C5     4 C4   O5   H5   C6  
CONECT      C6     4 C5  1H6C 2H6C  O6  
CONECT      C7     41H7C 2H7C 3H7C  O1  
CONECT      O1     2 C1   C7  
CONECT      O2     2 C2   HB  
CONECT      O3     2 C3   HA  
CONECT      S4     2 C4   HS4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      H6     1 O6  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      HA     1 O3  
CONECT      H2     1 C2  
CONECT      HB     1 O2  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      HS4    1 S4  
END
HET    GTM             27
HETNAM     GTM O1-METHYL-4-DEOXY-4-THIO-BETA-D-GLUCOSE
FORMUL      GTM    C7 H14 O5 S1

RESIDUE   GTN     49
CONECT      PG     4 O1G  O2G  O3G  N3B 
CONECT      N3B    3 PG   PB   H3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 N3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2* 1H3* 
CONECT      O3*    2 C3* 2H3* 
CONECT      C2*    4 C3*  O2*  C1* 1H2* 
CONECT      O2*    2 C2* 2H2* 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT      H3B    1 N3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
END
HET    GTN             49
HETNAM     GTN PHOSPHOAMINOPHOSPHONIC ACID GUANYLATE ESTER
FORMUL      GTN    C10 H17 N6 O13 P3

RESIDUE   GTO     50
CONECT      PG     4 O1G  O2G  O3G  C3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      C3B    4 PG   PB  1H3B 2H3B 
CONECT      PB     4 C3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GTO             50
HETNAM     GTO PHOSPHOMETHYLPHOSPHONIC ACID-GUANYLATE ESTER
FORMUL      GTO    C11 H18 N5 O13 P3

RESIDUE   GTP     48
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GTP             48
HETNAM     GTP GUANOSINE-5'-TRIPHOSPHATE
FORMUL      GTP    C10 H16 N5 O14 P3

RESIDUE   GTR     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   O61  O62 
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      O61    1 C6  
CONECT      O62    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  
xxCONECT      HO6    1 O62 
END
HET    GTR             23
HETNAM     GTR GALACTURONIC ACID
FORMUL      GTR    C6 H10 O7

RESIDUE   GTS     40
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    4 CB2  O1S  O2S  O3S 
CONECT      O1S    1 SG2 
CONECT      O2S    1 SG2 
CONECT      O3S    2 SG2 3HOS 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    2 C3   HO3 
CONECT      O32    1 C3  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HA2    1 CA2 
CONECT      HN2    1 N2  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO2    1 O12 
xxCONECT      HO3    1 O31 
CONECT     3HOS    1 O3S 
END
HET    GTS             40
HETNAM     GTS GLUTATHIONE SULFONIC ACID
FORMUL      GTS    C10 H17 N3 O9 S1

RESIDUE   GTT     38
CONECT      N1     4 CA1 1HN1 2HN1 3HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  HSG 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   HO3 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HA2    1 CA2 
CONECT      HN2    1 N2  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     3HN1    1 N1  
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HSG    1 SG2 
xxCONECT      HO2    1 O12 
xxCONECT      HO3    1 O32 
END
HET    GTT             38
HETNAM     GTT GLUTATHIONE
FORMUL      GTT    C10 H18 N3 O6 S1 1+

RESIDUE   GTX     56
CONECT      N1     4 CA1 1HN1 2HN1 3HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
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 1HB2 2HB2 
CONECT      SG2    2 CB2  C1S 
CONECT      C1S    4 SG2  C2S 1HS1 2HS1 
CONECT      C2S    4 C1S  C3S 1HS2 2HS2 
CONECT      C3S    4 C2S  C4S 1HS3 2HS3 
CONECT      C4S    4 C3S  C5S 1HS4 2HS4 
CONECT      C5S    4 C4S  C6S 1HS5 2HS5 
CONECT      C6S    4 C5S 1HS6 2HS6 3HS6 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    1 C3  
CONECT      O32    2 C3   HO3 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     3HN1    1 N1  
CONECT      HA1    1 CA1 
xxCONECT      HO2    1 O12 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HS1    1 C1S 
CONECT     2HS1    1 C1S 
CONECT     1HS2    1 C2S 
CONECT     2HS2    1 C2S 
CONECT     1HS3    1 C3S 
CONECT     2HS3    1 C3S 
CONECT     1HS4    1 C4S 
CONECT     2HS4    1 C4S 
CONECT     1HS5    1 C5S 
CONECT     2HS5    1 C5S 
CONECT     1HS6    1 C6S 
CONECT     2HS6    1 C6S 
CONECT     3HS6    1 C6S 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO3    1 O32 
END
HET    GTX             56
HETNAM     GTX S-HEXYLGLUTATHIONE
FORMUL      GTX    C16 H30 N3 O6 S1 1+

RESIDUE   GTY     61
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  HA1  C1  
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   H12 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  N2   OE1 
CONECT      OE1    1 CD1 
CONECT      N2     3 CD1  CA2  HN2 
CONECT      CA2    4 N2   C2   HA2  CB2 
CONECT      C2     3 CA2  N3   O2  
CONECT      O2     1 C2  
CONECT      CB2    4 CA2 1HB2 2HB2  SG2 
CONECT      SG2    2 CB2  C1S 
CONECT      C1S    4 SG2 1H1S 2H1S  C2S 
CONECT      C2S    4 C1S 1H2S 2H2S  C3S 
CONECT      C3S    4 C2S 1H3S 2H3S  C4S 
CONECT      C4S    4 C3S 1H4S 2H4S  C5S 
CONECT      C5S    4 C4S 1H5S 2H5S  C6S 
CONECT      C6S    4 C5S 1H6S 2H6S  C7S 
CONECT      C7S    4 C6S 1H7S 2H7S  C8S 
CONECT      C8S    4 C7S 1H8S 2H8S 3H8S 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    2 C3   H31 
CONECT      O32    1 C3  
xxCONECT      H31    1 O31 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HN3    1 N3  
CONECT      HA2    1 CA2 
CONECT      HN2    1 N2  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      H12    1 O12 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1H1S    1 C1S 
CONECT     2H1S    1 C1S 
CONECT     1H2S    1 C2S 
CONECT     2H2S    1 C2S 
CONECT     1H3S    1 C3S 
CONECT     2H3S    1 C3S 
CONECT     1H4S    1 C4S 
CONECT     2H4S    1 C4S 
CONECT     1H5S    1 C5S 
CONECT     2H5S    1 C5S 
CONECT     1H6S    1 C6S 
CONECT     2H6S    1 C6S 
CONECT     1H7S    1 C7S 
CONECT     2H7S    1 C7S 
CONECT     1H8S    1 C8S 
CONECT     2H8S    1 C8S 
CONECT     3H8S    1 C8S 
END
HET    GTY             61
HETSYN     GTY S-OCTYLGLUTATHIONE
HETNAM     GTY L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE
FORMUL      GTY    C18 H33 N3 O6 S1

RESIDUE   GTZ     24
CONECT      C1     3 C2   N1   N5  
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   O6  1H6  2H6  
CONECT      N1     2 C1   NB  
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      N5     3 C1   C5   NA  
CONECT      O6     2 C6   HO6 
CONECT      NA     2 N5   NB  
CONECT      NB     2 N1   NA  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    GTZ             24
HETNAM     GTZ (5R, 6S, 7S, 8S)-5-HYDROXYMETHYL-6,7,8-TRIHYDROXY-
HETNAM   2 GTZ TETRAZOLO[1,5-A]PIPERIDINE
FORMUL      GTZ    C6 H10 N4 O4

RESIDUE   GU0     33
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   O5   C2   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   S2  
CONECT      S2     4 O2   O23  O24  O22 
CONECT      O23    1 S2  
CONECT      O24    1 S2  
CONECT      O22    1 S2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   S3  
CONECT      S3     4 O3   O26  O27  O25 
CONECT      O26    1 S3  
CONECT      O27    1 S3  
CONECT      O25    1 S3  
CONECT      O5     2 C1   C5  
CONECT      C5     4 O5   C6   C4   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   S6  
CONECT      S6     4 O6   O29  O30  O28 
CONECT      O29    1 S6  
CONECT      O30    1 S6  
CONECT      O28    1 S6  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    GU0             33
HETNAM     GU0 2,3,6-TRI-O-SULFONATO-ALPHA-L-GALACTOPYRANOSE
FORMUL      GU0    C6 H9 O15 S3 3-

RESIDUE   GU1     29
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   O5   H1   C2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   C7  
CONECT      C7     4 O2  1H7  2H7  3H7  
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   C8  
CONECT      C8     4 O3  1H8  2H8  3H8  
CONECT      O5     2 C1   C5  
CONECT      C5     4 O5   C6   H5   C4  
CONECT      C6     3 C5   O38  O37 
CONECT      O38    2 C6   H38 
CONECT      O37    1 C6  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
xxCONECT      H38    1 O38 
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H3     1 C3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    GU1             29
HETNAM     GU1 2,3-DI-O-METHYL-BETA-D-GLUCOPYRANURONIC ACID
FORMUL      GU1    C8 H14 O7

RESIDUE   GU2     29
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2   O5   H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   C7  
CONECT      C7     4 O2  1H7  2H7  3H7  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   C8  
CONECT      C8     4 O3  1H8  2H8  3H8  
CONECT      O5     2 C1   C5  
CONECT      C5     4 O5   C6   C4   H5  
CONECT      C6     3 C5   O49  O48 
CONECT      O49    1 C6  
CONECT      O48    2 C6   H48 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
xxCONECT      H48    1 O48 
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    GU2             29
HETNAM     GU2 2,3-DI-O-METHYL-ALPHA-L-IDOPYRANURONIC ACID
FORMUL      GU2    C8 H14 O7

RESIDUE   GU3     36
CONECT      O50    1 S6  
CONECT      S6     4 O50  O6   O51  O52 
CONECT      O51    1 S6  
CONECT      O52    1 S6  
CONECT      O6     2 S6   C6  
CONECT      C6     4 O6   C5  1H6  2H6  
CONECT      C5     4 C6   O5   C4   H5  
CONECT      O5     2 C5   C1  
CONECT      C1     4 O5   O1   C2   H1  
CONECT      O1     2 C1   C8  
CONECT      C8     4 O1  1H8  2H8  3H8  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   S2  
CONECT      S2     4 O2   O54  O55  O53 
CONECT      O54    1 S2  
CONECT      O55    1 S2  
CONECT      O53    1 S2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   C7  
CONECT      C7     4 O3  1H7  2H7  3H7  
CONECT      C4     4 C5   C3   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H2     1 C2  
END
HET    GU3             36
HETNAM     GU3 METHYL 3-O-METHYL-2,6-DI-O-SULFONATO-ALPHA-D-
HETNAM   2 GU3 GLUCOPYRANOSIDE
FORMUL      GU3    C8 H14 O12 S2 2-

RESIDUE   GU4     36
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   O5   C2   H1  
CONECT      O5     2 C1   C5  
CONECT      C5     4 O5   C6   C4   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   S6  
CONECT      S6     4 O6   O22  O23  O21 
CONECT      O22    1 S6  
CONECT      O23    1 S6  
CONECT      O21    1 S6  
CONECT      C4     4 C5   O4   C3   H4  
CONECT      O4     2 C4   S4  
CONECT      S4     4 O4   O25  O26  O24 
CONECT      O25    1 S4  
CONECT      O26    1 S4  
CONECT      O24    1 S4  
CONECT      C3     4 C4   O3   C2   H3  
CONECT      O3     2 C3   S3  
CONECT      S3     4 O3   O28  O29  O27 
CONECT      O28    1 S3  
CONECT      O29    1 S3  
CONECT      O27    1 S3  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   S2  
CONECT      S2     4 O2   O11  O12  O10 
CONECT      O11    1 S2  
CONECT      O12    1 S2  
CONECT      O10    1 S2  
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    GU4             36
HETNAM     GU4 2,3,4,6-TETRA-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU4    C6 H8 O18 S4 4-

RESIDUE   GU5     33
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2   O5   H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   C7  
CONECT      C7     4 O2  1H7  2H7  3H7  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   C8  
CONECT      C8     4 O3  1H8  2H8  3H8  
CONECT      O5     2 C1   C5  
CONECT      C5     4 O5   C6   C4   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   S6  
CONECT      S6     4 O6   O32  O33  O31 
CONECT      O32    1 S6  
CONECT      O33    1 S6  
CONECT      O31    1 S6  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    GU5             33
HETNAM     GU5 2,3-DI-O-METHYL-6-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU5    C8 H15 O9 S1 1-

RESIDUE   GU6     33
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   O5   C2   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   S2  
CONECT      S2     4 O2   O14  O15  O13 
CONECT      O14    1 S2  
CONECT      O15    1 S2  
CONECT      O13    1 S2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   S3  
CONECT      S3     4 O3   O17  O18  O16 
CONECT      O17    1 S3  
CONECT      O18    1 S3  
CONECT      O16    1 S3  
CONECT      O5     2 C1   C5  
CONECT      C5     4 O5   C6   C4   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   S6  
CONECT      S6     4 O6   O20  O21  O19 
CONECT      O20    1 S6  
CONECT      O21    1 S6  
CONECT      O19    1 S6  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    GU6             33
HETNAM     GU6 2,3,6-TRI-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU6    C6 H9 O15 S3 3-

RESIDUE   GU7     35
CONECT      N9     2 C8   C4  
CONECT      C8     3 N9   N7   HC8 
CONECT      N7     3 C8   C5   C10 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C10    4 N7   C11 1H10 2H10 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      N12    3 C11  C13  H12 
CONECT      C13    4 N12  C14  C16  H13 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14  H15 
CONECT      C16    4 C13  O17 1H16 2H16 
CONECT      O17    2 C16  H17 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      HC8    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 N12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 O15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 O17 
END
HET    GU7             35
HETNAM     GU7 2-AMINO-7-[2-(2-HYDROXY-1-HYDROXYMETHYL-ETHYLAMINO)-
HETNAM   2 GU7 ETHYL]-1,7-DIHYDRO-PURIN-6-ONE
FORMUL      GU7    C10 H16 N6 O3

RESIDUE   GU8     33
CONECT      C9     4 O6  1H9  2H9  3H9  
CONECT      O6     2 C9   C6  
CONECT      C6     4 O6   C5  1H6  2H6  
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   C7  
CONECT      C7     4 O2  1H7  2H7  3H7  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   C8  
CONECT      C8     4 O3  1H8  2H8  3H8  
CONECT      C4     4 C5   C3   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H3     1 C3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    GU8             33
HETNAM     GU8 2,3,6-TRI-O-METHYL-BETA-D-GLUCOPYRANOSE
FORMUL      GU8    C9 H18 O6

RESIDUE   GU9     33
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C5   C1  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   C9  
CONECT      C9     4 O6  1H9  2H9  3H9  
CONECT      C3     4 C4   C2   O3   H3  
CONECT      O3     2 C3   C8  
CONECT      C8     4 O3  1H8  2H8  3H8  
CONECT      C2     4 C3   C1   O2   H2  
CONECT      O2     2 C2   C7  
CONECT      C7     4 O2  1H7  2H7  3H7  
CONECT      C1     4 O5   C2   O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      O4     2 C4   HO4 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H3     1 C3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    GU9             33
HETNAM     GU9 2,3,6-TRI-O-METHYL-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU9    C9 H18 O6

RESIDUE   GUA     17
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   O3   O4  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      O3     1 C5  
CONECT      O4     2 C5   HO4 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
END
HET    GUA             17
HETNAM     GUA GLUTARIC ACID
FORMUL      GUA    C5 H8 O4

RESIDUE   GUD     60
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C1' 
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' 1H6' 2H6' 
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      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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
CONECT     'HO6    1 O6' 
END
HET    GUD             60
HETNAM     GUD GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE
FORMUL      GUD    C15 H24 N2 O17 P2

RESIDUE   GUL     23
CONECT      C5     4 C6   F1   O    C4  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      F1     1 C5  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C5   C3   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O      2 C5   C1  
CONECT      C1     4 C2   O    H1   F2  
CONECT      F2     1 C1  
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     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      HO4    1 O4  
END
HET    GUL             23
HETNAM     GUL 5-FLUORO-BETA-L-GULOSYL FLUORIDE
FORMUL      GUL    C6 H10 O5 F2

RESIDUE   GUM     75
CONECT      O1     2 C6   C9  
CONECT      C2     3 C3   C1   H2  
CONECT      O2     1 C9  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 O1   C5   C1  
CONECT      C7     3 C8   C9   H7  
CONECT      C8     3 C7   C1   C10 
CONECT      C1     3 C2   C6   C8  
CONECT      C9     3 O1   O2   C7  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      O3     2 C4   C11 
CONECT      C11    4 O3   C12  O4   H11 
CONECT      C12    4 C11  C13  N1   H12 
CONECT      C13    4 C12  C14  O8   H13 
CONECT      C14    4 C13  C15  O7   H14 
CONECT      C15    4 C14  O4   C16  H15 
CONECT      O4     2 C11  C15 
CONECT      N1     3 C12  C17  HN1 
CONECT      C16    4 C15  O5  1H16 2H16 
CONECT      O5     2 C16  HO5 
CONECT      C17    3 N1   O6   C18 
CONECT      O6     1 C17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O7     2 C14  C19 
CONECT      O8     2 C13  HO8 
CONECT      C19    4 O7   C20  O9   H19 
CONECT      C20    4 C19  C21  N2   H20 
CONECT      C21    4 C20  C22  O13  H21 
CONECT      C22    4 C21  C23  O10  H22 
CONECT      C23    4 C22  O9   C24  H23 
CONECT      O9     2 C19  C23 
CONECT      N2     3 C20  C25  HN2 
CONECT      O10    2 C22  HOA 
CONECT      C24    4 C23  O11 1H24 2H24 
CONECT      O11    2 C24  HOB 
CONECT      C25    3 N2   O12  C26 
CONECT      O12    1 C25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      O13    2 C21  HOD 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HO5    1 O5  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HO8    1 O8  
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      HN2    1 N2  
CONECT      HOA    1 O10 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HOB    1 O11 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      HOD    1 O13 
END
HET    GUM             75
HETSYN     GUM 4-METHYLUMBELLIFERYL CHITOBIOSE
HETNAM     GUM 4-METHYL-UMBELLIFERYL-N-ACETYL-CHITOBIOSE
FORMUL      GUM    C26 H34 N2 O13

RESIDUE   GUN     16
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   O6   N1  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H8     1 C8  
CONECT      HN9    1 N9  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    GUN             16
HETNAM     GUN GUANINE
FORMUL      GUN    C5 H5 N5 O1

RESIDUE   GUP     24
CONECT      O5     2 C1   C5  
CONECT      C1     4 O5   H1   C2   O1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   H4   O4   C5  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 O5   C4   H5   C6  
CONECT      C6     4 C5  1H6  2H6   O6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HO2    1 O2  
END
HET    GUP             24
HETNAM     GUP BETA-L-GULOPYRANOSIDE
FORMUL      GUP    C6 H12 O6

RESIDUE   GUR     16
CONECT      C1     3 N1   N2   O1  
CONECT      O1     1 C1  
CONECT      N1     3 C1   C2   HN1 
CONECT      C2     4 N1   C3   N1'  H2  
CONECT      C3     4 C2   N2   N2'  H3  
CONECT      N2     3 C1   C3   HN2 
CONECT      N1'    3 C2   C1' 'HN1 
CONECT      C1'    3 N1'  N2'  O1' 
CONECT      O1'    1 C1' 
CONECT      N2'    3 C3   C1' 'HN2 
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN2    1 N2  
CONECT     'HN1    1 N1' 
CONECT     'HN2    1 N2' 
END
HET    GUR             16
HETNAM     GUR GLYCOLURIL
FORMUL      GUR    C4 H6 N4 O2

RESIDUE   GVC     24
CONECT      O5     1 C1  
CONECT      C1     3 O5   C35  OXT 
CONECT      C35    3 C1   N10  N9  
CONECT      N10    2 C35  N8  
CONECT      N9     2 C35  C34 
CONECT      C34    3 N9   C36  N8  
CONECT      C36    4 C34 1H36 2H36 3H36 
CONECT      N8     3 N10  C34  C30 
CONECT      C30    3 N8   C31  C29 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C31  C33 CL5  
CONECT      C33    3 C32  C28  H33 
CONECT     CL5     1 C32 
CONECT      C29    3 C30  C28  H29 
CONECT      C28    3 C33  C29 CL1  
CONECT     CL1     1 C28 
CONECT      OXT    2 C1   HOT 
CONECT      HOT    1 OXT 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H31    1 C31 
CONECT      H29    1 C29 
CONECT      H33    1 C33 
END
HET    GVC             24
HETNAM     GVC 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-
HETNAM   2 GVC CARBOXYLIC ACID
FORMUL      GVC    C10 H7 N3 O2 CL2

RESIDUE   GVD     48
CONECT      CAL    4 CAM  CBB 1HAL 2HAL 
CONECT      CAM    4 CAL  CBB 1HAM 2HAM 
CONECT      CBB    4 CAL  CAM  CAX  HBB 
CONECT      CAX    3 CBB  CAK  NAS 
CONECT      CAK    3 CAX  CAV  HAK 
CONECT      NAS    3 CAX  NAN  HAS 
CONECT      NAN    2 NAS  CAV 
CONECT      CAV    3 CAK  NAN  NAR 
CONECT      NAR    3 CAV  C6   HAR 
CONECT      C6     3 NAR  N1   C5  
CONECT      N1     2 C6   C2  
CONECT      C5     3 C6   CAJ  C4  
CONECT      CAJ    3 C5   CAD  HAJ 
CONECT      CAD    3 CAJ  CAC  HAD 
CONECT      CAC    3 CAD  CAI  HAC 
CONECT      CAI    3 CAC  C4   HAI 
CONECT      C4     3 C5   CAI  N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   NAQ 
CONECT      NAQ    2 C2   CAU 
CONECT      CAU    3 NAQ  CAG  CAH 
CONECT      CAG    3 CAU  CAE  HAG 
CONECT      CAE    3 CAG  CAT  HAE 
CONECT      CAB    2 NAA  CA0 
CONECT      NAA    1 CAB 
CONECT      CAF    3 CAH  CAT  HAF 
CONECT      CAH    3 CAU  CAF  HAH 
CONECT      CA0    4 CAB  CAT 1HA0 2HA0 
CONECT      CAT    4 CAE  CAF  CA0  HAT 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HBB    1 CBB 
CONECT      HAK    1 CAK 
CONECT      HAS    1 NAS 
CONECT      HAR    1 NAR 
CONECT      HAJ    1 CAJ 
CONECT      HAD    1 CAD 
CONECT      HAC    1 CAC 
CONECT      HAI    1 CAI 
CONECT      HAG    1 CAG 
CONECT      HAH    1 CAH 
CONECT      HAE    1 CAE 
CONECT      HAT    1 CAT 
CONECT     1HA0    1 CA0 
CONECT     2HA0    1 CA0 
CONECT      HAF    1 CAF 
END
HET    GVD             48
HETNAM     GVD [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]
HETNAM   2 GVD QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]
HETNAM   3 GVD ACETONITRILE
FORMUL      GVD    C22 H19 N7

RESIDUE   GVE     19
CONECT      N      31HN  2HN   CA  
CONECT      CA     4 N   1HA  2HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     3 CG   OE2  OE1 
CONECT      OE1    2 CD   CH3 
CONECT      OE2    1 CD  
CONECT      CH3    4 OE1 1HH3 2HH3 3HH3 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     3HH3    1 CH3 
END
HET    GVE             19
HETNAM     GVE METHYL 4-AMINOBUTANOATE
FORMUL      GVE    C5 H11 N1 O2

RESIDUE   GVF     36
CONECT      OAE    2 PAH  HAE 
CONECT      PAH    4 OAE  OAG  OAI  OAM 
CONECT      OAG    2 PAH  HAG 
CONECT      OAI    1 PAH 
CONECT      OAM    2 PAH  CAL 
CONECT      CAL    3 OAM  CAP  CAK 
CONECT      CAP    3 CAL  OAQ  CAO 
CONECT      OAQ    2 CAP  PAT 
CONECT      PAT    4 OAQ  OAS  OAY  OAU 
CONECT      OAS    2 PAT  HAS 
CONECT      OAY    2 PAT  HAY 
CONECT      OAU    1 PAT 
CONECT      CAO    3 CAP  OAR  CAN 
CONECT      OAR    2 CAO  PAW 
CONECT      PAW    4 OAR  OAV  OAZ  OAX 
CONECT      OAV    2 PAW  HAV 
CONECT      OAZ    2 PAW  HAZ 
CONECT      OAX    1 PAW 
CONECT      CAN    3 CAO  CAJ  HAN 
CONECT      CAJ    3 CAN  CAK  HAJ 
CONECT      CAK    3 CAL  CAJ  OAF 
CONECT      OAF    2 CAK  PAC 
CONECT      PAC    4 OAF  OAB  OAA  OAD 
CONECT      OAB    2 PAC  HAB 
CONECT      OAA    2 PAC  HAA 
CONECT      OAD    1 PAC 
xxCONECT      HAE    1 OAE 
xxCONECT      HAG    1 OAG 
xxCONECT      HAS    1 OAS 
xxCONECT      HAY    1 OAY 
CONECT      HAN    1 CAN 
xxCONECT      HAV    1 OAV 
xxCONECT      HAZ    1 OAZ 
CONECT      HAJ    1 CAJ 
xxCONECT      HAB    1 OAB 
xxCONECT      HAA    1 OAA 
END
HET    GVF             36
HETNAM     GVF BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN
HETNAM   2 GVF (PHOSPHATE)]
FORMUL      GVF    C6 H10 O16 P4

RESIDUE   GVG     22
CONECT      C1     3 C2   C3   N3  
CONECT      C2     4 C1  1H2C 2H2C 3H2C 
CONECT      C3     3 C1   C6   C12 
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    3 C3   N13  H12 
CONECT      N13    3 C12  N3   H13 
CONECT      N3     2 C1   N13 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT      H12    1 C12 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 N13 
END
HET    GVG             22
HETNAM     GVG 3-METHYL-4-PHENYL-1H-PYRAZOLE
FORMUL      GVG    C10 H10 N2

RESIDUE   GVH     15
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   N7  
CONECT      C3     3 C2   C4   C20 
CONECT      C4     3 C3   C5   H4  
CONECT      C20    3 C3   C8   H20 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      N7     3 C2   C8   H7  
CONECT      C8     3 C20  N7   H8  
CONECT      H6     1 C6  
CONECT      H7     1 N7  
CONECT      H4     1 C4  
CONECT      H20    1 C20 
CONECT      H5     1 C5  
CONECT      H8     1 C8  
END
HET    GVH             15
HETNAM     GVH 1H-PYRROLO[2,3-B]PYRIDINE
FORMUL      GVH    C7 H6 N2

RESIDUE   GVI     31
CONECT      N1     2 C2   C16 
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N9  
CONECT      C5     3 C4   N7   C16 
CONECT      C9     4 C10  N10 1H9C 2H9C 
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  C16 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C10  C14  H15 
CONECT      N10    3 C9   C1   H10 
CONECT      C16    3 N1   C5   C13 
CONECT      C1     4 N10 1H1C 2H1C 3H1C 
CONECT      H2     1 C2  
CONECT      H9     1 N9  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H10    1 N10 
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
END
HET    GVI             31
HETNAM     GVI N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
FORMUL      GVI    C13 H13 N5

RESIDUE   GVJ     38
CONECT      N1     3 C2  1H1N 2H1N 
CONECT      C2     4 N1   C3   C9   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      C7     3 C6   C8   H7  
CONECT      C8     3 C3   C7   H8  
CONECT      C9     3 C2   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 C12  N16  C23 
CONECT      N16    2 C15  C17 
CONECT      C17    3 N16  N18  H17 
CONECT      N18    2 C17  C19 
CONECT      C19    3 N18  N20  C23 
CONECT      N20    3 C19  C21  H20 
CONECT      C21    3 N20  N22  H21 
CONECT      N22    2 C21  C23 
CONECT      C23    3 C15  C19  N22 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H5     1 C5  
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      H17    1 C17 
CONECT      H20    1 N20 
CONECT      H21    1 C21 
END
HET    GVJ             38
HETNAM     GVJ (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
FORMUL      GVJ    C18 H15 N5

RESIDUE   GVK     48
CONECT     CL1     1 C2  
CONECT      C2     3CL1   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   C15  C16 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   N11 1H10 2H10 
CONECT      N11    3 C10  C14  H11 
CONECT      C14    4 N11  C15 1H14 2H14 
CONECT      C15    4 C8   C14 1H15 2H15 
CONECT      C16    3 C8   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  N23  C31 
CONECT      N23    2 C22  C24 
CONECT      C24    3 N23  N25  H24 
CONECT      N25    2 C24  C26 
CONECT      C26    3 N25  N27  C31 
CONECT      N27    3 C26  C29  H27 
CONECT      C29    3 N27  N30  H29 
CONECT      N30    2 C29  C31 
CONECT      C31    3 C22  C26  N30 
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 N11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H17    1 C17 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H24    1 C24 
CONECT      H27    1 N27 
CONECT      H29    1 C29 
END
HET    GVK             48
HETNAM     GVK 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-
HETNAM   2 GVK PURINE
FORMUL      GVK    C22 H20 N5 CL1

RESIDUE   GVL     39
CONECT      O      1 C   
CONECT      C      3 O    CA   OXT 
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   O25 1HBC 2HBC 
CONECT      O25    2 CB   P24 
CONECT      P24    4 O25  O23  O26  O27 
CONECT      O23    2 P24  H23 
CONECT      O26    1 P24 
CONECT      O27    2 P24  C28 
CONECT      C28    4 O27  C29 1H28 2H28 
CONECT      C29    4 C28  C30  C31  C32 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
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 1H36 2H36 
CONECT      OXT    2 C    HOT 
CONECT      HA     1 CA  
CONECT      HOT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      H23    1 O23 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 O33 
CONECT     1H36    1 N36 
CONECT     2H36    1 N36 
END
HET    GVL             39
HETNAM     GVL O-[(R)-{[(3R)-4-AMINO-3-HYDROXY-2,2-DIMETHYL-4-
HETNAM   2 GVL OXOBUTYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      GVL    C9 H19 N2 O8 P1

RESIDUE   GVM     27
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1   H1B 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   HA  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5A    4 C5  1H5A 2H5A 3H5A 
CONECT      C5B    4 C5  1H5B 2H5B 3H5B 
CONECT      C5C    4 C5  1H5C 2H5C 3H5C 
CONECT      C5     4 C4   C5A  C5B  C5C 
CONECT      H1B    1 O1B 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H3     1 C3  
CONECT      HA     1 O3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     3H5B    1 C5B 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     3H5C    1 C5C 
END
HET    GVM             27
HETNAM     GVM (3R)-3-HYDROXY-5,5-DIMETHYLHEXANOIC ACID
FORMUL      GVM    C8 H16 O3

RESIDUE   GVN     37
CONECT      N1     3 C2  1H1N 2H1N 
CONECT      C2     4 N1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4   C11  H3  
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   H10 
CONECT      C11    3 C3   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  C21 
CONECT      C18    3 C17  N19  H18 
CONECT      N19    3 C18  N20  H19 
CONECT      N20    2 N19  C21 
CONECT      C21    3 C17  N20  H21 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H19    1 N19 
END
HET    GVN             37
HETNAM     GVN (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]
HETNAM   2 GVN ETHANAMINE
FORMUL      GVN    C17 H16 N3 CL1

RESIDUE   GVO     37
CONECT      N1     3 C2  1H1N 2H1N 
CONECT      C2     4 N1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4   C11  H3  
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   H10 
CONECT      C11    3 C3   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  C21 
CONECT      C18    3 C17  N19  H18 
CONECT      N19    2 C18  N20 
CONECT      N20    3 N19  C21  H20 
CONECT      C21    3 C17  N20  H21 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H20    1 N20 
END
HET    GVO             37
HETNAM     GVO (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]
HETNAM   2 GVO ETHANAMINE
FORMUL      GVO    C17 H16 N3 CL1

RESIDUE   GVP     44
CONECT     CL1     1 C2  
CONECT      C2     3CL1   C3   C7  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   C8  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C2   C6   H7  
CONECT      C8     4 C5   C9   C13  C14 
CONECT      C9     4 C8  1H9C 2H9C  C10 
CONECT      C10    4 C9  1H10 2H10  N11 
CONECT      N11    3 C10  H11  C12 
CONECT      C12    4 N11 1H12 2H12  C13 
CONECT      C13    4 C8   C12 1H13 2H13 
CONECT      C14    3 C8   C19  C15 
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  C24 
CONECT      C21    3 C20  N22  H21 
CONECT      N22    3 C21  N23  H22 
CONECT      N23    2 N22  C24 
CONECT      C24    3 C20  N23  H24 
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 N11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H24    1 C24 
CONECT      H22    1 N22 
END
HET    GVP             44
HETNAM     GVP 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]
HETNAM   2 GVP PIPERIDINE
FORMUL      GVP    C20 H20 N3 CL1

RESIDUE   GVQ     30
CONECT      C1     3 C2   C13  H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4  CL1  
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     4 C12  C13  C15  H9  
CONECT      C11    3 C5   C12  H11 
CONECT      C12    3 C8   C9   C11 
CONECT      C13    3 C1   C9   C14 
CONECT      C14    3 C4   C13  H14 
CONECT      C15    4 C9   N1  1H15 2H15 
CONECT      N1     3 C15 1H1N 2H1N 
CONECT     CL1     1 C3  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H14    1 C14 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H11    1 C11 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
END
HET    GVQ             30
HETNAM     GVQ (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE
FORMUL      GVQ    C14 H14 N1 CL1

RESIDUE   GW3     39
CONECT      C1     3 C2   C8   N6  
CONECT      C2     3 C1   C13  C3  
CONECT      C3     3 C2   N7   N4  
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   N19  N6  
CONECT      N6     2 C1   C5  
CONECT      N7     3 C3  1HN7 2HN7 
CONECT      C8     3 C1   C9   H8  
CONECT      C9     3 C8   C12  H9  
CONECT      C12    3 C9   C13  N16 
CONECT      C13    3 C2   C12  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  N16  H15 
CONECT      N16    3 C12  C15  C25 
CONECT      N19    3 C5  1HN9 2HN9 
CONECT      C25    4 N16  C34  C27  H25 
CONECT      C27    4 C25  C30 1H27 2H27 
CONECT      C30    4 C27 1H30 2H30 3H30 
CONECT      C34    4 C25  C37 1H34 2H34 
CONECT      C37    4 C34 1H37 2H37 3H37 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1HN9    1 N19 
CONECT     2HN9    1 N19 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    GW3             39
HETSYN     GW3 GW345
HETNAM     GW3 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-
HETNAM   2 GW3 DIAMINE
FORMUL      GW3    C15 H19 N5

RESIDUE   GW5     49
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  C3  
CONECT      C3     3 C20  C4   C2  
CONECT      C2     4 C3  1H2  2H2   C1  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C4     3 C3   C11  C5  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C5   C9   H10 
CONECT      C11    3 C4   C12  C19 
CONECT      C19    3 C11  H19  C18 
CONECT      C18    3 C19  C14  H18 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C18  C13  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  O2   O1  
CONECT      O2     2 C17  HO2 
CONECT      O1     1 C17 
xxCONECT      HO2    1 O2  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
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      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    GW5             49
HETSYN     GW5 GW5638, DPC 974
HETNAM     GW5 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC
HETNAM   2 GW5 ACID
FORMUL      GW5    C25 H22 O2

RESIDUE   GWB     37
CONECT      CA     2 O4   CB  
CONECT      CB     2 CA   CC  
CONECT      CC     4 CB   CE   CD   HC  
CONECT      CD     4 CC   CE  1HD  2HD  
CONECT      CE     4 CC   CD  1HE  2HE  
CONECT      N1     3 C6   C2   HN1 
CONECT      C6     3 N1   C5   O2  
CONECT      O2     1 C6  
CONECT      C5     3 C6   C11  C4  
CONECT      C4     3 C5   C3   O4  
CONECT      O4     2 CA   C4  
CONECT      C2     3 N1   C10  C3  
CONECT      C3     3 C4   C2   C7  
CONECT      C7     3 C3   C8   H7  
CONECT      C8     3 C7   C9   F   
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C2   C9   H10 
CONECT      F      1 C8  
CONECT      C11    4 C5   C12  C13  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      HC     1 CC  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
END
HET    GWB             37
HETNAM     GWB 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-
HETNAM   2 GWB ISOPROPYLQUINOLIN-2(1H)-ONE
FORMUL      GWB    C17 H16 N1 O2 F1

RESIDUE   GXL     24
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   O2   C3   HA  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O1     2 C1   HB  
CONECT      O2     2 C2   H2  
CONECT      O3     2 C3   HC  
CONECT      O4     2 C4   HD  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      H2     1 O2  
CONECT      HA     1 C2  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      HB     1 O1  
CONECT      HC     1 O3  
CONECT      H4     1 C4  
CONECT      HD     1 O4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    GXL             24
HETNAM     GXL ALPHA-L-GALACTOPYRANOSE
FORMUL      GXL    C6 H12 O6

RESIDUE   GYC     37
CONECT      N      3 CA1 1HN  2HN  
CONECT      SG1    2 CB1  HG1 
CONECT      CB1    4 SG1  CA1 1HB1 2HB1 
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   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3   C   1HA3 2HA3 
CONECT      CB2    3 CA2  CG2  HB2 
CONECT      CG2    3 CB2  CD2  CD1 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HG1    1 SG1 
CONECT      HB2    1 CB2 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HOH    1 OH  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HXT    1 OXT 
END
HET    GYC             37
HETSYN     GYC CHROMOPHORE (CYS-TYR-GLY)
HETNAM     GYC [(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-
HETNAM   2 GYC HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-
HETNAM   3 GYC YL]ACETIC ACID
FORMUL      GYC    C14 H15 N3 O4 S1

RESIDUE   GYP     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  1H6C 2H6C 
CONECT      C7     4 O1  1H7C 2H7C 3H7C 
CONECT      O1     2 C1   C7  
CONECT      O2     2 C2   HA  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   HC  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      H1     1 C1  
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
END
HET    GYP             27
HETSYN     GYP ALPHA-METHYL-D-GLUCOPYRANOSIDE
HETNAM     GYP METHYL-ALPHA-D-GLUCOPYRANOSIDE
FORMUL      GYP    C7 H14 O6

RESIDUE   GYS     37
CONECT      N      3 CA1 1HN  2HN  
CONECT      OG1    2 CB1  HG1 
CONECT      CB1    4 OG1  CA1 1HB1 2HB1 
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   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3   C   1HA3 2HA3 
CONECT      CB2    3 CA2  CG2  HB2 
CONECT      CG2    3 CB2  CD2  CD1 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HG1    1 OG1 
CONECT      HB2    1 CB2 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HOH    1 OH  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HXT    1 OXT 
END
HET    GYS             37
HETSYN     GYS CHROMOPHORE (SER-TYR-GLY)
HETNAM     GYS [(4Z)-2-(1-AMINO-2-HYDROXYETHYL)-4-(4-
HETNAM   2 GYS HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-
HETNAM   3 GYS YL]ACETIC ACID
FORMUL      GYS    C14 H15 N3 O5

RESIDUE   GZZ     66
CONECT      NH1    2 CZ1 HHN1 
CONECT      NH2    3 CZ1 1HH2 2HH2 
CONECT      CZ1    3 NH1  NH2  NE1 
CONECT      NE1    3 CZ1  C1  EHN1 
CONECT      C1     4 NE1  C2  1HC1 2HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C7   N9  1HC8 2HC8 
CONECT      N9     3 C8   C10 9HN  
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  NE2 1H17 2H17 
CONECT      NE2    3 C17  CZ2 EHN2 
CONECT      CZ2    3 NE2  NH3  NH4 
CONECT      NH3    3 CZ2 1HH3 2HH3 
CONECT      NH4    2 CZ2 HHN4 
CONECT     HHN1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT     EHN1    1 NE1 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     9HN     1 N9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     EHN2    1 NE2 
CONECT     1HH3    1 NH3 
CONECT     2HH3    1 NH3 
CONECT     HHN4    1 NH4 
END
HET    GZZ             66
HETSYN     GZZ GUAZATINE
HETNAM     GZZ N-{8-[(8-{[(E)-AMINO(IMINO)METHYL]AMINO}OCTYL)AMINO]
HETNAM   2 GZZ OCTYL}GUANIDINE
FORMUL      GZZ    C18 H41 N7

RESIDUE   H        1
CONECT      H      0
END
HET    H                1
HETNAM     H   ETNAM H HYDROGEN ATOM
FORMUL      H      H1

RESIDUE   H12     44
CONECT      CA     4 O4   CF   CB   HA  
CONECT      CB     4 CA   CC  1HB  2HB  
CONECT      CC     4 CB   CD  1HC  2HC  
CONECT      CD     4 CC   CE  1HD  2HD  
CONECT      CE     4 CD   CF  1HE  2HE  
CONECT      CF     4 CA   CE  1HF  2HF  
CONECT      N1     3 C6   C2   HN1 
CONECT      C6     3 N1   C5   O2  
CONECT      O2     1 C6  
CONECT      C5     3 C6   C11  C4  
CONECT      C4     3 C5   C3   O4  
CONECT      O4     2 CA   C4  
CONECT      C2     3 N1   C10  C3  
CONECT      C3     3 C4   C2   C7  
CONECT      C7     3 C3   C8   H7  
CONECT      C8     3 C7   C9  CL   
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C2   C9   H10 
CONECT     CL      1 C8  
CONECT      C11    4 C5   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      HA     1 CA  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    H12             44
HETNAM     H12 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE
FORMUL      H12    C18 H22 N1 O2 CL1

RESIDUE   H16     44
CONECT      CA     4 S4   CF   CB   HA  
CONECT      CB     4 CA   CC  1HB  2HB  
CONECT      CC     4 CB   CD  1HC  2HC  
CONECT      CD     4 CC   CE  1HD  2HD  
CONECT      CE     4 CD   CF  1HE  2HE  
CONECT      CF     4 CA   CE  1HF  2HF  
CONECT      N1     3 C6   C2   HN1 
CONECT      C6     3 N1   C5   O2  
CONECT      O2     1 C6  
CONECT      C5     3 C6   C11  C4  
CONECT      C4     3 C5   C3   S4  
CONECT      S4     2 CA   C4  
CONECT      C2     3 N1   C10  C3  
CONECT      C3     3 C4   C2   C7  
CONECT      C7     3 C3   C8   H7  
CONECT      C8     3 C7   C9  CL   
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C2   C9   H10 
CONECT     CL      1 C8  
CONECT      C11    4 C5   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      HA     1 CA  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    H16             44
HETNAM     H16 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)
HETNAM   2 H16 -ONE
FORMUL      H16    C18 H22 N1 O1 CL1 S1

RESIDUE   H18     45
CONECT      CA     4 S4   CF   CB   HA  
CONECT      CB     4 CA   CC  1HB  2HB  
CONECT      CC     4 CB   CD  1HC  2HC  
CONECT      CD     4 CC   CE  1HD  2HD  
CONECT      CE     4 CD   CF  1HE  2HE  
CONECT      CF     4 CA   CE  1HF  2HF  
CONECT      N1     3 C6   C2   HN1 
CONECT      C6     3 N1   C5   O2  
CONECT      O2     1 C6  
CONECT      C5     3 C6   C11  C4  
CONECT      C4     3 C5   C3   S4  
CONECT      S4     3 CA   C4   OS  
CONECT      C2     3 N1   C10  C3  
CONECT      C3     3 C4   C2   C7  
CONECT      C7     3 C3   C8   H7  
CONECT      C8     3 C7   C9  CL   
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C2   C9   H10 
CONECT     CL      1 C8  
CONECT      C11    4 C5   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      OS     1 S4  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      HA     1 CA  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    H18             45
HETNAM     H18 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)
HETNAM   2 H18 -ONE
FORMUL      H18    C18 H22 N1 O2 CL1 S1

RESIDUE   H1D     33
CONECT      O      2 C    HO  
CONECT      C      3 O    CA   OXT 
CONECT      OXT    1 C   
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   C5  
CONECT      C5     4 SD   C4  1H5  2H5  
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   N1  
CONECT      O2     1 C2  
CONECT      N1     3 C2   O1   HN1 
CONECT      O1     2 N1   HO1 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      HN1    1 N1  
CONECT      HO1    1 O1  
CONECT      HO     1 O   
END
HET    H1D             33
HETNAM     H1D (2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N-
HETNAM   2 H1D HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID
FORMUL      H1D    C8 H16 N2 O6 S1

RESIDUE   H1L     35
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  1H2A 2H2A 3H2A 
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   N9   C14 
CONECT      N9     2 C9   C10 
CONECT      C10    3 N9   C11  H10 
CONECT      C11    3 C10  C12  C13 
CONECT      C12    4 C11  F1   F2   F3  
CONECT      F1     1 C12 
CONECT      F2     1 C12 
CONECT      F3     1 C12 
CONECT      C13    3 C11  C14  H13 
CONECT      C14    3 C9   C13 CL14 
CONECT     CL14    1 C14 
CONECT      H1A    1 O1A 
CONECT      H2     1 C2  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
END
HET    H1L             35
HETSYN     H1L HALOXYFOP INHIBITOR
HETNAM     H1L (2S)-2-(4-{[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]
HETNAM   2 H1L OXY}PHENOXY)PROPANOIC ACID
FORMUL      H1L    C15 H11 N1 O4 CL1 F3

RESIDUE   H1N     68
CONECT      CAJ    4 CAL  NAI 1HAJ 2HAJ 
CONECT      CAL    4 CAJ  CAW 1HAL 2HAL 
CONECT      CAW    4 CAL  CAV 1HAW 2HAW 
CONECT      CAV    4 CAW  CAK 1HAV 2HAV 
CONECT      CAK    4 CAV  NAI 1HAK 2HAK 
CONECT      NAI    3 CAJ  CAK  CAH 
CONECT      CAH    4 NAI  CAG 1HAH 2HAH 
CONECT      CAG    3 CAH  CAS  CAF 
CONECT      CAS    3 CAG  CAR  HAS 
CONECT      CAR    3 CAS  CAQ  HAR 
CONECT      CAF    3 CAG  CAE  HAF 
CONECT      CAE    3 CAF  CAQ  HAE 
CONECT      CAQ    3 CAR  CAE  NAP 
CONECT      NAP    2 CAQ  CAO 
CONECT      CAO    3 NAP  CAN  CBD 
CONECT      CAN    3 CAO  CAM  CAD 
CONECT      CAM    3 CAN  CAC  HAM 
CONECT      CAC    3 CAM  CAA  HAC 
CONECT      CAA    3 CAC  CAB  HAA 
CONECT      CAB    3 CAA  CAD  HAB 
CONECT      CAD    3 CAN  CAB  HAD 
CONECT      CBD    3 CAO  CBC  CBJ 
CONECT      CBC    3 CBD  CBB  CBH 
CONECT      CBB    3 CBC  CBA  HBB 
CONECT      CBJ    3 CBD  OBK  NBI 
CONECT      OBK    1 CBJ 
CONECT      NBI    3 CBJ  CBH  HBI 
CONECT      CBH    3 CBC  NBI  CBG 
CONECT      CBG    3 CBH  CBF  HBG 
CONECT      CBF    3 CBG  CBA  HBF 
CONECT      CBA    3 CBB  CBF  NAZ 
CONECT      NAZ    3 CBA  SAY  HAZ 
CONECT      SAY    4 NAZ  OBE  OAU  CAX 
CONECT      OBE    1 SAY 
CONECT      OAU    1 SAY 
CONECT      CAX    4 SAY  CAT 1HAX 2HAX 
CONECT      CAT    4 CAX 1HAT 2HAT 3HAT 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT      HAS    1 CAS 
CONECT      HAF    1 CAF 
CONECT      HAR    1 CAR 
CONECT      HAE    1 CAE 
CONECT      HAM    1 CAM 
CONECT      HAD    1 CAD 
CONECT      HAC    1 CAC 
CONECT      HAA    1 CAA 
CONECT      HAB    1 CAB 
CONECT      HBB    1 CBB 
CONECT      HBI    1 NBI 
CONECT      HBG    1 CBG 
CONECT      HBF    1 CBF 
CONECT      HAZ    1 NAZ 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     3HAT    1 CAT 
END
HET    H1N             68
HETSYN     H1N HESPERIDIN
HETNAM     H1N N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)
HETNAM   2 H1N PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]
HETNAM   3 H1N ETHANESULFONAMIDE
FORMUL      H1N    C29 H31 N4 O3 S1

RESIDUE   H1S     50
CONECT      C1     4 O3   C2   C4   H1  
CONECT      C2     4 C1   C6   O5   H2  
CONECT      O3     2 C1   C7  
CONECT      C4     4 C1   C8   O9   H4  
CONECT      O5     2 C2   C10 
CONECT      C6     4 C2   O11 1H6  2H6  
CONECT      C7     4 O3   C12  O13  H7  
CONECT      C8     4 C4   C10  N14  H8  
CONECT      O9     2 C4   HO9 
CONECT      C10    4 O5   C8   O15  H10 
CONECT      O11    2 C6   S16 
CONECT      C12    4 C7   C17  O18  H12 
CONECT      O13    2 C7   C19 
CONECT      N14    3 C8   S20  H14 
CONECT      O15    2 C10  H15 
CONECT      S16    4 O11  O21  O22  O23 
CONECT      C17    4 C12  C24  O25  H17 
CONECT      O18    2 C12  S26 
CONECT      C19    3 O13  C27  C24 
CONECT      S20    4 N14  O28  O29  O30 
CONECT      O21    1 S16 
CONECT      O22    1 S16 
CONECT      O23    1 S16 
CONECT      C24    3 C17  C19  H24 
CONECT      O25    2 C17  H25 
CONECT      S26    4 O18  O31  O32  O33 
CONECT      C27    3 C19  O34  O35 
CONECT      O28    1 S20 
CONECT      O29    1 S20 
CONECT      O30    1 S20 
CONECT      O31    1 S26 
CONECT      O32    1 S26 
CONECT      O33    1 S26 
CONECT      O34    1 C27 
CONECT      O35    1 C27 
CONECT      H24    1 C24 
CONECT      H17    1 C17 
CONECT      H25    1 O25 
CONECT      H12    1 C12 
CONECT      H7     1 C7  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H10    1 C10 
CONECT      H15    1 O15 
CONECT      H8     1 C8  
CONECT      H14    1 N14 
CONECT      H4     1 C4  
CONECT      HO9    1 O9  
END
HET    H1S             50
HETNAM     H1S HEPARIN DISACCHARIDE I-S
FORMUL      H1S    C12 H15 N1 O19 S3

RESIDUE   H20     44
CONECT      CA     4 O4   CF   CB   HA  
CONECT      CB     4 CA   CC  1HB  2HB  
CONECT      CC     4 CB   CD  1HC  2HC  
CONECT      CD     4 CC   CE  1HD  2HD  
CONECT      CE     4 CD   CF  1HE  2HE  
CONECT      CF     4 CA   CE  1HF  2HF  
CONECT      N1     3 C6   C2   HN1 
CONECT      C6     3 N1   C5   O2  
CONECT      O2     1 C6  
CONECT      C5     3 C6   C11  C4  
CONECT      C4     3 C5   C3   O4  
CONECT      O4     2 CA   C4  
CONECT      C2     3 N1   C10  C3  
CONECT      C3     3 C4   C2   C7  
CONECT      C7     3 C3   C8   H7  
CONECT      C8     3 C7   C9  CL   
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C2   C9   H10 
CONECT     CL      1 C8  
CONECT      C11    4 C5   C12  C13  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      HA     1 CA  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    H20             44
HETNAM     H20 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-
HETNAM   2 H20 ONE
FORMUL      H20    C18 H22 N1 O2 CL1

RESIDUE   H2A     60
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1  1H2  2H2   C3  
CONECT      C3     4 C2   H3   C3'  C4  
CONECT      C3'    4 C3  1H3' 2H3'  O1  
CONECT      C4     4 C3   N5   H4   C4' 
CONECT      C4'    3 C4   O4A  O4B 
CONECT      O4A    1 C4' 
CONECT      O4B    1 C4' 
CONECT      N5     3 C4   C8   C6  
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  C13  O12 
CONECT      O12    1 C11 
CONECT      C13    4 C11  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16  N21  H17  C18 
CONECT      C18    3 C17  O19  O20 
CONECT      O19    1 C18 
CONECT      O20    1 C18 
CONECT      N21    3 C17  H21  C22 
CONECT      C22    3 N21  O23  C24 
CONECT      O23    1 C22 
CONECT      C24    4 C22 1H24 2H24  N25 
CONECT      N25    4 C24 1H25 2H25 3H25 
CONECT      O1     2 C3'  C1  
CONECT      C1     3 O1   O2   C26 
CONECT      O2     1 C1  
CONECT      C26    4 C1  1H26 2H26 3H26 
CONECT      H21    1 N21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT     3H25    1 N25 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H10    1 N10 
CONECT      H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H4     1 C4  
CONECT      H7     1 C7  
END
HET    H2A             60
HETNAM     H2A (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)
HETNAM   2 H2A -7-OXIDO-7-OXOHEPTANOYL]AMINO}-8-OXO-5-THIA-1-
HETNAM   3 H2A AZABICYCLO[4.2.0]OCTANE-2-CARBOXYLATE
FORMUL      H2A    C19 H27 N4 O9 S1

RESIDUE   H2B     30
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  2H2  1H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   O4   C4A 
CONECT      O4     1 C4  
CONECT      C4A    3 C4   C8A  N5  
CONECT      C8A    3 N1   C4A  N8  
CONECT      N5     2 C4A  C6  
CONECT      N8     3 C8A  C7   H8  
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     4 N8   C6  1H7  2H7  
CONECT      C9     4 C6   O9   C10  H9  
CONECT      O9     2 C9  1H9O 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      C11    4 C10 3H11 2H11 1H11 
CONECT      O10    2 C10 1H1O 
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 N8  
CONECT      H9     1 C9  
CONECT     1H9O    1 O9  
CONECT      H10    1 C10 
CONECT     3H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     1H1O    1 O10 
CONECT     2H2     1 N2  
CONECT     1H2     1 N2  
END
HET    H2B             30
HETSYN     H2B QUINONOID 7,8-TETRAHYDROBIOPTERIN
HETNAM     H2B 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-
HETNAM   2 H2B PTERIDIN-4-ONE
FORMUL      H2B    C9 H13 N5 O3

RESIDUE   H2P     32
CONECT      C1     4 C2   C7   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  1H6  2H6  
CONECT      C7     4 C1  1H7  2H7  3H7  
CONECT      O1     2 C1   P   
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      P      4 O1   OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
END
HET    H2P             32
HETNAM     H2P HEPTULOSE-2-PHOSPHATE
FORMUL      H2P    C7 H15 O9 P1

RESIDUE   H2S      3
CONECT      S      21HS  2HS  
CONECT     1HS     1 S   
CONECT     2HS     1 S   
END
HET    H2S              3
HETSYN     H2S HYDROGEN SULFIDE
HETNAM     H2S HYDROSULFURIC ACID
FORMUL      H2S    H2 S1

RESIDUE   H2U     36
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* *HO2 
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      HN3    1 N3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    H2U             36
HETNAM     H2U 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE
FORMUL      H2U    C9 H15 N2 O9 P1

RESIDUE   H33     21
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     3 C3   C8   H7  
CONECT      C8     3 N7   N9  CL   
CONECT      N9     2 C4   C8  
CONECT      C11    4 N5  3H11 1H11 2H11 
CONECT      C15    4 N1  1H15 2H15 3H15 
CONECT      O19    1 C6  
CONECT      O20    1 C2  
CONECT     CL      1 C8  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H7     1 N7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    H33             21
HETNAM     H33 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
FORMUL      H33    C7 H7 N4 O2 CL1

RESIDUE   H35     25
CONECT      CAM    3 CAO  CAK  HAM 
CONECT      CAO    3 CAM  CAN  HAO 
CONECT      CAN    3 CAO  OAL  HAN 
CONECT      OAL    2 CAN  CAK 
CONECT      CAK    3 CAM  OAL  CAP 
CONECT      CAP    4 CAK  N6  1HAP 2HAP 
CONECT      N6     3 CAP  C6   H6  
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     3 C5   C8   H7  
CONECT      C8     3 N7   N9   H8  
CONECT      N9     2 C4   C8  
CONECT      HAM    1 CAM 
CONECT      HAO    1 CAO 
CONECT      HAN    1 CAN 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT      H6     1 N6  
CONECT      H2     1 C2  
CONECT      H7     1 N7  
CONECT      H8     1 C8  
END
HET    H35             25
HETNAM     H35 N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE
FORMUL      H35    C10 H9 N5 O1

RESIDUE   H3S     47
CONECT      C1     4 C4   C2   O3   H1  
CONECT      C2     4 C1   C6   O5   H2  
CONECT      O3     2 C1   C7  
CONECT      C4     4 C1   C8   O9   H4  
CONECT      O5     2 C2   C10 
CONECT      C6     4 C2   O11 1H6  2H6  
CONECT      C7     4 O3   O13  C12  H7  
CONECT      C8     4 C4   C10  N14  H8  
CONECT      O9     2 C4   HO9 
CONECT      C10    4 O5   C8   O15  H10 
CONECT      O11    2 C6   H11 
CONECT      C12    4 C7   C17  O18  H12 
CONECT      O13    2 C7   C19 
CONECT      N14    3 C8   S20  H14 
CONECT      O15    2 C10  H15 
CONECT      C17    4 C12  C24  O25  H17 
CONECT      O18    2 C12  S26 
CONECT      C19    3 O13  C24  C27 
CONECT      S20    4 N14  O28  O29  O30 
CONECT      C24    3 C17  C19  H24 
CONECT      O25    2 C17  H25 
CONECT      S26    4 O18  O31  O32  O33 
CONECT      C27    3 C19  O34  O35 
CONECT      O28    1 S20 
CONECT      O29    1 S20 
CONECT      O30    1 S20 
CONECT      O31    1 S26 
CONECT      O32    1 S26 
CONECT      O33    1 S26 
CONECT      O34    1 C27 
CONECT      O35    1 C27 
CONECT      H11    1 O11 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2     1 C2  
CONECT      H10    1 C10 
CONECT      H15    1 O15 
CONECT      H8     1 C8  
CONECT      H14    1 N14 
CONECT      H4     1 C4  
CONECT      HO9    1 O9  
CONECT      H1     1 C1  
CONECT      H7     1 C7  
CONECT      H24    1 C24 
CONECT      H17    1 C17 
CONECT      H25    1 O25 
CONECT      H12    1 C12 
END
HET    H3S             47
HETNAM     H3S HEPARIN DISACCHARIDE III-S
FORMUL      H3S    C12 H16 N1 O16 S2

RESIDUE   H4B     32
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
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      N8     3 C8A  C7   HN8 
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     4 N8   C6  1H7  2H7  
CONECT      C9     4 C6   O9   C10  H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      O10    2 C10  HO0 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN5    1 N5  
CONECT      HN8    1 N8  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HO0    1 O10 
END
HET    H4B             32
HETNAM     H4B 5,6,7,8-TETRAHYDROBIOPTERIN
FORMUL      H4B    C9 H15 N5 O3

RESIDUE   H4M     99
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HA2 2HA2 
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   OH4  C4A 
CONECT      OH4    1 C4  
CONECT      C4A    3 C4   N5   C8A 
CONECT      N5     3 C4A  C6   C10 
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     4 C6   C7M  N8   H7  
CONECT      C7M    4 C7  1H7M 2H7M 3H7M 
CONECT      N8     3 C7   C8A  HN8 
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   C9M  N10  H9  
CONECT      C9M    4 C9  1H9M 2H9M 3H9M 
CONECT      C10    4 N5   N10 1H10 2H10 
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      CX1    4 C11  CX2 1HX1 2HX1 
CONECT      CX2    4 CX1  CX3  OX2  HX2 
CONECT      CX3    4 CX2  CX4  OX3  HX3 
CONECT      CX4    4 CX3  CX5  OX4  HX4 
CONECT      CX5    4 CX4  OX5 1HX5 2HX5 
CONECT      OX2    2 CX2 2HOX 
CONECT      OX3    2 CX3 3HOX 
CONECT      OX4    2 CX4 4HOX 
CONECT      OX5    2 CX5  C1J 
CONECT      O5J    2 C5J  PA  
CONECT      C5J    4 O5J  C4J 1H5J 2H5J 
CONECT      C4J    4 C5J  O4J  C3J  H4J 
CONECT      O4J    2 C4J  C1J 
CONECT      C3J    4 C4J  O3J  C2J  H3J 
CONECT      O3J    2 C3J 3HOJ 
CONECT      C2J    4 C3J  O2J  C1J  H2J 
CONECT      O2J    2 C2J 2HOJ 
CONECT      C1J    4 OX5  O4J  C2J  H1J 
CONECT      PA     4 O5J  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O3A    2 PA   CP1 
CONECT      CP1    4 O3A  HP1  CP2  CP3 
CONECT      CP2    3 CP1  OP1  OP2 
CONECT      OP1    1 CP2 
CONECT      OP2    2 CP2  HP2 
CONECT      CP3    4 CP1 1HP3 2HP3  CP4 
CONECT      CP4    4 CP3 1HP4 2HP4  CP5 
CONECT      CP5    3 CP4  OP5  OPX 
CONECT      OP5    1 CP5 
CONECT      OPX    2 CP5  HPX 
xxCONECT      H2A    1 O2A 
CONECT      HP1    1 CP1 
xxCONECT      HP2    1 OP2 
CONECT     1HP3    1 CP3 
CONECT     2HP3    1 CP3 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
xxCONECT      HPX    1 OPX 
CONECT     1H5J    1 C5J 
CONECT     2H5J    1 C5J 
CONECT      H4J    1 C4J 
CONECT      H3J    1 C3J 
CONECT     3HOJ    1 O3J 
CONECT      H2J    1 C2J 
CONECT     2HOJ    1 O2J 
CONECT      H1J    1 C1J 
CONECT     1HX5    1 CX5 
CONECT     2HX5    1 CX5 
CONECT      HX4    1 CX4 
CONECT     4HOX    1 OX4 
CONECT      HX3    1 CX3 
CONECT     3HOX    1 OX3 
CONECT      HX2    1 CX2 
CONECT     2HOX    1 OX2 
CONECT     1HX1    1 CX1 
CONECT     2HX1    1 CX1 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT     1H9M    1 C9M 
CONECT     2H9M    1 C9M 
CONECT     3H9M    1 C9M 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     3H7M    1 C7M 
CONECT      HN8    1 N8  
CONECT      HN3    1 N3  
CONECT     1HA2    1 NA2 
CONECT     2HA2    1 NA2 
END
HET    H4M             99
HETNAM     H4M 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN
FORMUL      H4M    C31 H45 N6 O16 P1

RESIDUE   H4P     40
CONECT      OA4    2 HA4  CA4 
CONECT      CA4    4 OA4  H1   CA5  CA3 
CONECT      CA5    4 CA4 1HA5 2HA5  OP4 
CONECT      OP4    2 CA5  PA  
CONECT      PA     4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 PA  
CONECT      OP2    2 PA   HP2 
CONECT      OP3    2 PA   HP3 
CONECT      CA3    4 CA4  HA3  OA3  CA2 
CONECT      OA3    2 CA3  H2  
CONECT      CA2    4 CA3  HA2  OA2  CA1 
CONECT      OA2    2 CA2  H3  
CONECT      CA1    4 CA2  HA1  OA1  C3  
CONECT      OA1    2 CA1  H4  
CONECT      C3     4 CA1 1H3  2H3   N   
CONECT      N      3 C3   HN   C4  
CONECT      C4     4 N   1H4  2H4   P   
CONECT      P      4 C4   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT      HA4    1 OA4 
CONECT      H1     1 CA4 
CONECT     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
xxCONECT      HP2    1 OP2 
xxCONECT      HP3    1 OP3 
CONECT      HA3    1 CA3 
CONECT      H2     1 OA3 
CONECT      HA2    1 CA2 
CONECT      H3     1 OA2 
CONECT      HA1    1 CA1 
CONECT      H4     1 OA1 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN     1 N   
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    H4P             40
HETNAM     H4P 1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-
HETNAM   2 H4P THREO-HEXITOL
FORMUL      H4P    C7 H19 N1 O11 P2

RESIDUE   H4Z    100
CONECT      O1     2 HO1  C1  
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3   H4   O3   C30 
CONECT      O3     2 C4   P1  
CONECT      P1     4 O3   O4   O5   O6  
CONECT      O4     1 P1  
CONECT      O5     2 P1   HO5 
CONECT      O6     2 P1   C5  
CONECT      C5     4 O6  1H5  2H5   C6  
CONECT      C6     4 C5   H6   O7   C29 
CONECT      O7     2 C6   C7  
CONECT      C7     4 O7   H7   O8   C28 
CONECT      O8     2 C7   C8  
CONECT      C8     4 O8  1H8  2H8   C9  
CONECT      C9     4 C8   H9   O9   C10 
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   H10  O10  C11 
CONECT      O10    2 C10  H1  
CONECT      C11    4 C10  H11  O11  C12 
CONECT      O11    2 C11  H2  
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    3 C12  C27  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C26  N1  
CONECT      N1     3 C16  HN1  C17 
CONECT      C17    4 N1   H17  C18  C19 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    4 C17  H19  N2   C24 
CONECT      N2     3 C19  C31  C20 
CONECT      C20    3 N2   C21  C23 
CONECT      C21    3 C20  N3   N6  
CONECT      N3     2 C21  C22 
CONECT      C22    3 N3   N4   N5  
CONECT      N4     3 C22 1HN4 2HN4 
CONECT      N5     3 C22  HN5  C23 
CONECT      C23    3 C20  N5   O12 
CONECT      O12    1 C23 
CONECT      N6     3 C21  HN6  C24 
CONECT      C24    4 C19  N6   H24  C25 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    3 C16  C27  H26 
CONECT      C27    3 C13  C26  H27 
CONECT      C28    4 C7   H28  O13  C29 
CONECT      O13    2 C28  H13 
CONECT      C29    4 C6   C28  H29  O14 
CONECT      O14    2 C29  H3  
CONECT      C30    3 C4   O15  O16 
CONECT      O15    1 C30 
CONECT      O16    2 C30  H16 
CONECT      C31    3 N2   H31  O17 
CONECT      O17    1 C31 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
xxCONECT      HO5    1 O5  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT      H1     1 O10 
CONECT      H11    1 C11 
CONECT      H2     1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      HN1    1 N1  
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT      H31    1 C31 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      HN6    1 N6  
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H28    1 C28 
CONECT      H13    1 O13 
CONECT      H29    1 C29 
CONECT      H3     1 O14 
xxCONECT      H16    1 O16 
END
HET    H4Z            100
HETNAM     H4Z 5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-
HETNAM   2 H4Z HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O
HETNAM   3 H4Z -{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]
HETNAM   4 H4Z PENTOFURANOSYL}PENTITOL
FORMUL      H4Z    C31 H45 N6 O17 P1

RESIDUE   H52     43
CONECT      O1     1 S5  
CONECT      S5     4 O1   N21  O2   C5  
CONECT      O2     1 S5  
CONECT      N21    3 S5   C27  C22 
CONECT      C22    4 N21  H22  C2M  C23 
CONECT      C2M    4 C22 1H2M 2H2M 3H2M 
CONECT      C23    4 C22  N24 1H23 2H23 
CONECT      N24    3 C23  H24  C25 
CONECT      C25    4 N24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 N21  C26 1H27 2H27 
CONECT      C5     3 S5   C6   C10 
CONECT      C10    3 C5   C4   C9  
CONECT      C4     3 C10  C3   CM  
CONECT      CM     4 C4  1HM  2HM  3HM  
CONECT      C9     3 C10  C8   C1  
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C5   C7   H6  
CONECT      C1     3 C9   H1   N2  
CONECT      N2     2 C1   C3  
CONECT      C3     3 C4   N2   H3  
CONECT      H24    1 N24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H22    1 C22 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    H52             43
HETNAM     H52 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-
HETNAM   2 H52 HOMOPIPERAZINE
FORMUL      H52    C16 H21 N3 O2 S1

RESIDUE   H53     35
CONECT      O5     2 C5   C1  
CONECT      C5     4 O5   C4   C6   H5  
CONECT      C4     4 C5   O4   C3   H4  
CONECT      C3     4 C4   O3   C2   H3  
CONECT      C2     4 C3   O2   C1   H2  
CONECT      C1     4 O5   C2   C7   H1  
CONECT      C7     3 C1   C8   C12 
CONECT      C12    3 C7   O12  C11 
CONECT      O12    2 C12 HO12 
CONECT      C11    3 C12  C10  H11 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  C8   O9  
CONECT      O9     2 C9   HO9 
CONECT      C8     3 C7   C9   H8  
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     HO12    1 O12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      HO9    1 O9  
CONECT      H8     1 C8  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    H53             35
HETNAM     H53 2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-
HETNAM   2 H53 TRIOL
FORMUL      H53    C12 H16 O7

RESIDUE   H5M     21
CONECT      N      3 CA   CD   HN  
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   OB   HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 N    CG   CD1  HD  
CONECT      OB     2 CB   HOB 
CONECT      CD1    4 CD  1HD1 2HD1 3HD1 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HD     1 CD  
CONECT      HOB    1 OB  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
xxCONECT      HXT    1 OXT 
END
HET    H5M             21
HETNAM     H5M TRANS-3-HYDROXY-5-METHYLPROLINE
FORMUL      H5M    C6 H11 N1 O3

RESIDUE   H5P     30
CONECT      C2     3 C1'  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   N5   O4  
CONECT      O4     1 C4  
CONECT      N5     3 C4   C1'  HN5 
CONECT      C1'    4 C2   N5   C2'  O4' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2' 'HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  P   
CONECT      P      4 O5'  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      HN5    1 N5  
CONECT      H2'    1 C2' 
CONECT     'HO2    1 O2' 
CONECT      H3'    1 C3' 
CONECT     'HO3    1 O3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    H5P             30
HETNAM     H5P HYDANTOCIDIN-5'-PHOSPHATE
FORMUL      H5P    C7 H11 N2 O9 P1

RESIDUE   H64     49
CONECT      C97    4 C95 1H97 2H97 3H97 
CONECT      C95    4 C97  C96  N94  H95 
CONECT      C96    4 C95 1H96 2H96 3H96 
CONECT      N94    3 C95  C93  H94 
CONECT      C93    4 N94  C92 1H93 2H93 
CONECT      C92    4 C93  C91 1H92 2H92 
CONECT      C91    4 C92  N9  1H91 2H91 
CONECT      N9     3 C91  C8   C4  
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 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   S   
CONECT      S      2 C8   C1' 
CONECT      C1'    3 S    C2'  C6' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C5'    3 C6'  O3'  C4' 
CONECT      O3'    2 C5'  C'2 
CONECT      C'2    4 O3'  O1' 1H'2 2H'2 
CONECT      O1'    2 C'2  C4' 
CONECT      C4'    3 C5'  O1'  C3' 
CONECT      C3'    3 C4'  C2'  H3' 
CONECT      C2'    3 C1'  C3' BR   
CONECT     BR      1 C2' 
CONECT     1H97    1 C97 
CONECT     2H97    1 C97 
CONECT     3H97    1 C97 
CONECT      H95    1 C95 
CONECT     1H96    1 C96 
CONECT     2H96    1 C96 
CONECT     3H96    1 C96 
CONECT      H94    1 N94 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT      H6'    1 C6' 
CONECT     1H'2    1 C'2 
CONECT     2H'2    1 C'2 
CONECT      H3'    1 C3' 
END
HET    H64             49
HETNAM     H64 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-
HETNAM   2 H64 ISOPROPYLAMINO-PROPYL)-ADENINE
FORMUL      H64    C18 H21 N6 O2 BR1 S1

RESIDUE   H71     49
CONECT      C96    4 C95 1H96 2H96 3H96 
CONECT      C95    4 C96  N94  C97  H95 
CONECT      C97    4 C95 1H97 2H97 3H97 
CONECT      N94    3 C95  C93 HN94 
CONECT      C93    4 N94  C92 1H93 2H93 
CONECT      C92    4 C93  C91 1H92 2H92 
CONECT      C91    4 C92  N9  1H91 2H91 
CONECT      N9     3 C91  C8   C4  
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 N1   N6   C5  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   S   
CONECT      S      2 C8   C1' 
CONECT      C1'    3 S    C2'  C6' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C5'    3 C6'  C4'  O3' 
CONECT      O3'    2 C5'  C'2 
CONECT      C'2    4 O3'  O1' 1H'2 2H'2 
CONECT      O1'    2 C'2  C4' 
CONECT      C4'    3 C5'  O1'  C3' 
CONECT      C3'    3 C4'  C2'  H3' 
CONECT      C2'    3 C1'  C3'  I   
CONECT      I      1 C2' 
CONECT     1H96    1 C96 
CONECT     2H96    1 C96 
CONECT     3H96    1 C96 
CONECT      H95    1 C95 
CONECT     1H97    1 C97 
CONECT     2H97    1 C97 
CONECT     3H97    1 C97 
CONECT     HN94    1 N94 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H6'    1 C6' 
CONECT     1H'2    1 C'2 
CONECT     2H'2    1 C'2 
CONECT      H3'    1 C3' 
END
HET    H71             49
HETNAM     H71 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-
HETNAM   2 H71 (ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
FORMUL      H71    C18 H21 N6 O2 I1 S1

RESIDUE   H7J     55
CONECT      O25    1 C18 
CONECT      C18    3 O25  N17  C19 
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      N17    3 C18  C14 HN17 
CONECT      C14    4 N17  C16  C12  C15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C15    4 C14  C26  C27  H15 
CONECT      C27    4 C15 1H27 2H27 3H27 
CONECT      C26    4 C15 1H26 2H26 3H26 
CONECT      C12    3 C14  C13  N11 
CONECT      N11    2 C12  N10 
CONECT      N10    2 N11  N   
CONECT      C13    3 C12  N    H13 
CONECT      N      3 N10  C13  C4  
CONECT      C4     4 N    C2   C5   H4  
CONECT      C2     3 C4   C    O   
CONECT      C      4 C2  1H   2H   3H   
CONECT      O      1 C2  
CONECT      C5     4 C4   C7  1H5  2H5  
CONECT      C7     3 C5   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT     HN17    1 N17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H13    1 C13 
CONECT      H4     1 C4  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    H7J             55
HETNAM     H7J N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,
HETNAM   2 H7J 3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
FORMUL      H7J    C21 H28 N4 O2

RESIDUE   H8H     70
CONECT      C1     4 N2  1H1  2H1  3H1  
CONECT      N2     3 C1   C3   C38 
CONECT      C3     4 N2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C6   C37 
CONECT      C6     4 N5   C7  1H6  2H6  
CONECT      C7     4 C6   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   C36  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C19  O12 
CONECT      O12    2 C11  C13 
CONECT      C13    4 O12  C18  C14  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 C13  C17 1H18 2H18 
CONECT      C19    3 C11  C20  C35 
CONECT      C20    3 C19  N32  N21 
CONECT      N21    3 C20  C22 HN21 
CONECT      C22    3 N21  C23  C30 
CONECT      C23    3 C22  O24  C27 
CONECT      O24    2 C23  C25 
CONECT      C25    4 O24  O26 1H25 2H25 
CONECT      O26    2 C25  C27 
CONECT      C27    3 C23  O26  C28 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C22  C29 CL3  
CONECT     CL3     1 C30 
CONECT      N32    2 C20  C33 
CONECT      C33    3 N32  N34  H33 
CONECT      N34    2 C33  C35 
CONECT      C35    3 C19  N34  C36 
CONECT      C36    3 C9   C35  H36 
CONECT      C37    4 N5   C38 1H37 2H37 
CONECT      C38    4 N2   C37 1H38 2H38 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     HN21    1 N21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H33    1 C33 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
END
HET    H8H             70
HETNAM     H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-
HETNAM   2 H8H METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-
HETNAM   3 H8H YLOXY)QUINAZOLIN-4-AMINE
FORMUL      H8H    C27 H32 N5 O5 CL1

RESIDUE   HA1     36
CONECT      N9     3 C8   C4   C10 
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   C4  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  F15  F16  P   
CONECT      F15    1 C14 
CONECT      F16    1 C14 
CONECT      P      4 C14  O2P  O1P  O3P 
CONECT      O2P    2 P    H2P 
CONECT      O1P    1 P   
CONECT      O3P    2 P    H3P 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    HA1             36
HETNAM     HA1 9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE
FORMUL      HA1    C10 H14 N5 O4 F2 P1

RESIDUE   HAA     20
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C1' 1H2  2H2  
CONECT      C1'    3 C2   C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  O3' 
CONECT      O3'    2 C3'  HO3 
CONECT      C4'    3 C3'  C5'  O4' 
CONECT      O4'    2 C4'  HO4 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H2'    1 C2' 
CONECT      HO3    1 O3' 
CONECT      HO4    1 O4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
xxCONECT      HO2    1 O2  
END
HET    HAA             20
HETNAM     HAA 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      HAA    C8 H8 O4

RESIDUE   HAB     28
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'  H3' 
CONECT      C4'    3 C3'  C5'  O4' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C      3 C2   O    OXT 
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      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
xxCONECT      HXT    1 OXT 
CONECT     'HO4    1 O4' 
END
HET    HAB             28
HETNAM     HAB 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID
FORMUL      HAB    C13 H10 N2 O3

RESIDUE   HAC     29
CONECT      C1     4 C2   C6   C7   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     4 C7   N8   C9   H8  
CONECT      C9     3 C8   O1   O2  
CONECT      N8     3 C8  1HN8 2HN8 
CONECT      O1     1 C9  
CONECT      O2     2 C9   HO2 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
xxCONECT      HO2    1 O2  
END
HET    HAC             29
HETNAM     HAC BETA-CYCLOHEXYL-ALANINE
FORMUL      HAC    C9 H17 N1 O2

RESIDUE   HAD     14
CONECT      C1     4 C2   N   1H1  2H1  
CONECT      C2     3 C1   O1   O2  
CONECT      O1     1 C2  
CONECT      O2     2 C2   HO2 
CONECT      N      3 C1   C    OH  
CONECT      OH     2 N    HO  
CONECT      C      3 N    O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      HO2    1 O2  
CONECT      HO     1 OH  
CONECT      HXT    1 OXT 
END
HET    HAD             14
HETNAM     HAD (CARBOXYHYDROXYAMINO)ETHANOIC ACID
FORMUL      HAD    C3 H5 N1 O5

RESIDUE   HAE     10
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   N    O2  
CONECT      O2     1 C2  
CONECT      N      3 C2   O    HN  
CONECT      O      2 N    HO  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HN     1 N   
CONECT      HO     1 O   
END
HET    HAE             10
HETNAM     HAE ACETOHYDROXAMIC ACID
FORMUL      HAE    C2 H5 N1 O2

RESIDUE   HAG     64
CONECT      C1     3 CA1  O11  O12 
CONECT      C2     3 CA2  O2   N3  
CONECT      C3     3 CA3  O31  O32 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 C1   N1   CB1 HCA1 
CONECT      O11    2 C1  HO11 
CONECT      O12    1 C1  
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 2HG1 1HG1 
CONECT      CD1    3 CG1  OE1  N2  
CONECT      OE1    1 CD1 
CONECT      N2     3 CD1  CA2 1HN2 
CONECT      CA2    4 C2   N2   CB2 HCA2 
CONECT      O2     1 C2  
CONECT      CB2    4 CA2  SG2 1HB2 2HB2 
CONECT      SG2    2 CB2  C41 
CONECT      N3     3 C2   CA3 1HN3 
CONECT      CA3    4 C3   N3  1HA3 2HA3 
CONECT      O31    2 C3  HO31 
CONECT      O32    1 C3  
CONECT      C41    4 SG2  C42  C44 HC41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      O42    2 C43 HO42 
CONECT      C43    4 C42  O42  O43 HC43 
CONECT      O43    2 C43  C44 
CONECT      C44    4 C41  O43  C45 HC44 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 C47  C49 1H48 2H48 
CONECT      C49    4 C48 1H49 2H49 3H49 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     HC44    1 C44 
CONECT     HC41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     HC43    1 C43 
CONECT     HO42    1 O42 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     HCA2    1 CA2 
CONECT     1HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT     HO31    1 O31 
CONECT     1HN2    1 N2  
CONECT     2HG1    1 CG1 
CONECT     1HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     HCA1    1 CA1 
xxCONECT     HO11    1 O11 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    HAG             64
HETSYN     HAG GSHNA
HETNAM     HAG 4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL
FORMUL      HAG    C19 H33 N3 O8 S1

RESIDUE   HAI     21
CONECT      C1     4 C2   C6   N    H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      N      4 C1  1HN  2HN  3HN  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
END
HET    HAI             21
HETNAM     HAI CYCLOHEXYLAMMONIUM ION
FORMUL      HAI    C6 H14 N1 1+

RESIDUE   HAL     62
CONECT      CP1    3 CP2  CP6  C1  
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      C1     4 CP1  C2  1HC1 2HC1 
CONECT      C2     4 C1   N1  1HC2 2HC2 
CONECT      N1     3 C2   C3   HN1 
CONECT      C3     3 N1   O1   C4  
CONECT      O1     1 C3  
CONECT      C4     4 C3   O2  1HC4 2HC4 
CONECT      O2     2 C4   P   
CONECT      P      4 O2   O3   O4   C5  
CONECT      O3     1 P   
CONECT      O4     2 P    HO4 
CONECT      C5     4 P    C6   N2   HC5 
CONECT      C6     4 C5   CR1 1HC6 2HC6 
CONECT      CR1    3 C6   CR2  CR6 
CONECT      CR2    3 CR1  CR3  HR2 
CONECT      CR3    3 CR2  CR4  HR3 
CONECT      CR4    3 CR3  CR5  HR4 
CONECT      CR5    3 CR4  CR6  HR5 
CONECT      CR6    3 CR1  CR5  HR6 
CONECT      N2     3 C5   C7   HN2 
CONECT      C7     3 N2   O5   C8  
CONECT      O5     1 C7  
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  O6   O7  
CONECT      O6     2 C11  HO6 
CONECT      O7     1 C11 
CONECT      HP2    1 CP2 
CONECT      HP3    1 CP3 
CONECT      HP4    1 CP4 
CONECT      HP5    1 CP5 
CONECT      HP6    1 CP6 
CONECT      HR2    1 CR2 
CONECT      HR3    1 CR3 
CONECT      HR4    1 CR4 
CONECT      HR5    1 CR5 
CONECT      HR6    1 CR6 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      HO6    1 O6  
CONECT      HN2    1 N2  
xxCONECT      HO4    1 O4  
CONECT      HN1    1 N1  
END
HET    HAL             62
HETNAM     HAL N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-
HETNAM   2 HAL HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
FORMUL      HAL    C23 H29 N2 O7 P1

RESIDUE   HAM     54
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O3P    2 P    C   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
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 O3P  CA   O   
CONECT      O      1 C   
CONECT      CA     4 C    N    CB   HA  
CONECT      N      4 CA  1HN  2HN  3HN  
CONECT      CB     4 CA   CG  1HB  2HB  
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     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 NE2 
END
HET    HAM             54
HETNAM     HAM HISTIDYL-ADENOSINE MONOPHOSPHATE
FORMUL      HAM    C16 H21 N8 O8 P1

RESIDUE   HAN     38
CONECT      N1     3 C2   C13  C8  
CONECT      C2     3 N1   N3   N12 
CONECT      N3     2 C2   C9  
CONECT      C4     3 C5   C9   H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C5   C7   C11 
CONECT      C7     3 C6   C8   H7  
CONECT      C9     3 N3   C4   C8  
CONECT      C8     3 N1   C7   C9  
CONECT      C10    4 C5  1H10 2H10 3H10 
CONECT      C11    4 C6  1H11 2H11 3H11 
CONECT      N12    3 C2  1H12 2H12 
CONECT      C13    4 N1   C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  O18  O19 
CONECT      O18    1 C17 
CONECT      O19    2 C17  H19 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H4     1 C4  
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
xxCONECT      H19    1 O19 
CONECT      H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    HAN             38
HETNAM     HAN 2-AMINO-5,6-DIMETHYL-BENZIMIDAZOLE-1-PENTANOIC ACID
FORMUL      HAN    C14 H19 N3 O2

RESIDUE   HAP     52
CONECT      C1     3 C2   N1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C8   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C7   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C8     3 C3   N2   O3  
CONECT      C9     4 C10  C12  N2   H9  
CONECT      C10    3 C9   N3   O4  
CONECT      C11    4 N3  1H11 2H11 3H11 
CONECT      C12    4 C9   C13 1H12 2H12 
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      N1     3 C1   O1   HN1 
CONECT      N2     3 C8   C9   HN2 
CONECT      N3     3 C10  C11  HN3 
CONECT      O1     2 N1   HO1 
CONECT      O2     1 C1  
CONECT      O3     1 C8  
CONECT      O4     1 C10 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HO1    1 O1  
END
HET    HAP             52
HETNAM     HAP (N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)
HETNAM   2 HAP PHENYLALANYL)METHYL AMINE
FORMUL      HAP    C18 H27 N3 O4

RESIDUE   HAQ     32
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CE1 1HG  2HG  
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      N2     3 C    CA2  CD1 
CONECT      CA2    4 N2   CB2  C2  1HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    3 CB2  CD1  CD2 
CONECT      CD1    3 N2   CG2  CE1 
CONECT      CD2    3 CG2  CE2 1HD2 
CONECT      CE1    3 CG   CD1  CZ  
CONECT      CE2    3 CD2  CZ  1HE2 
CONECT      CZ     3 CE1  CE2 1HZ  
CONECT      C2     3 CA2  O2   OXT 
CONECT      O2     1 C2  
CONECT      OXT    2 C2   HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HD2    1 CD2 
CONECT     1HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    HAQ             32
HETNAM     HAQ 5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]
HETNAM   2 HAQ INDOLE-2-CARBOXYLIC ACID
FORMUL      HAQ    C13 H14 N2 O3

RESIDUE   HAR     27
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ   OH1  HH1 
CONECT      NH2    2 CZ   HH2 
CONECT      OH1    2 NH1  HO1 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT      HH1    1 NH1 
CONECT      HH2    1 NH2 
CONECT      HO1    1 OH1 
xxCONECT      HXT    1 OXT 
END
HET    HAR             27
HETNAM     HAR N-OMEGA-HYDROXY-L-ARGININE
FORMUL      HAR    C6 H14 N4 O3

RESIDUE   HAS    129
CONECT     FE      4 N A  N B  N C  N D 
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      CHB    2 C1B  HHB 
CONECT      CHC    3 C4B  C1C  HHC 
CONECT      CHD    2 C4C  HHD 
CONECT      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    2 N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      OMD    1 CMD 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  C11 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    2 N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    3 OMD  C2D  HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  H2D 
CONECT      C11    4 C3B  O11  C12  H11 
CONECT      O11    2 C11  HO1 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  C26 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C27 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  C25 
CONECT      C24    4 C23 1H24 2H24  C28 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C26    4 C15 1H26 2H26 3H26 
CONECT      C27    4 C19 1H27 2H27 3H27 
CONECT      C28    4 C24  C29 1H28 2H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C31  C32 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C32    4 C30 1H32 2H32 3H32 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT      HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
CONECT      H11    1 C11 
CONECT      HO1    1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
END
HET    HAS            129
HETNAM     HAS HEME-AS
FORMUL      HAS    C54 H64 N4 O6 FE1

RESIDUE   HAV     21
CONECT      NA     3 CA  1HNA 2HNA 
CONECT      CA     4 NA   CB   C    HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    N   
CONECT      O      1 C   
CONECT      O1     2 N    HO1 
CONECT      N      3 C    O1   HN  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HNA    1 NA  
CONECT     2HNA    1 NA  
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HO1    1 O1  
CONECT      HN     1 N   
END
HET    HAV             21
HETNAM     HAV HYDROXYAMINOVALINE
FORMUL      HAV    C5 H12 N2 O2

RESIDUE   HAX     91
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3   C1  1H2  2H2  
CONECT      C1     4PC2   C2  1H1  2H1  
CONECT      C2     3 C1   O2   N2  
CONECT      O2     1 C2  
CONECT      N2     3 C2   HN2  OH  
CONECT      OH     2 N2   HO  
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN2    1 N2  
CONECT      HO     1 OH  
END
HET    HAX             91
HETNAM     HAX N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME *A
FORMUL      HAX    C23 H39 N8 O18 P3

RESIDUE   HAZ     66
CONECT      O6     1 C25 
CONECT      C25    3 O6   O5   C24 
CONECT      O5     2 C25  HO5 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C25  C23 1H24 2H24 
CONECT      C21    3 C22  O4   N3  
CONECT      O4     1 C21 
CONECT      N3     3 C21  C18  HN3 
CONECT      C15    3 C16  C20  N2  
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 N3   C17  C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C15  C19  H20 
CONECT      N2     3 C15  C14  HN2 
CONECT      C14    3 N2   O3   C13 
CONECT      O3     1 C14 
CONECT      C1     4 C10  C2  1H1  2H1  
CONECT      C10    4 C1   C12  C5   C9  
CONECT      C11    4 C8  1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   N1  1H3  2H3  
CONECT      O2     1 N1  
CONECT      C13    4 C14  N1  1H13 2H13 
CONECT      N1     4 C3   O2   C13  C5  
CONECT      C5     4 C10  N1   C6   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C11  C7   C9   O1  
CONECT      C9     4 C10  C8   O1   H9  
CONECT      O1     2 C8   C9  
CONECT      HO5    1 O5  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      HN3    1 N3  
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      HN2    1 N2  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    HAZ             66
HETNAM     HAZ 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-
HETNAM   2 HAZ CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-
HETNAM   3 HAZ PHENYLCARBAMOYL}-BUTYRIC ACID
FORMUL      HAZ    C24 H33 N3 O6

RESIDUE   HB1     43
CONECT      O3     1 C4  
CONECT      C4     2 O3  RU1  
CONECT     RU1     8 C4   C5   C6   C7   C8   C9   N3   N1  
CONECT      C5     3RU1   C6   C9  
CONECT      C6     4RU1   C5   C7  1H6C 
CONECT      C7     4RU1   C6   C8  1H7C 
CONECT      C8     4RU1   C7   C9  1H8C 
CONECT      C9     4RU1   C5   C8  1H9C 
CONECT      N3     3RU1   C2   C3  
CONECT      C2     3 N3   C1   H2  
CONECT      N1     4RU1   C11  C10  H1  
CONECT      C11    3 N1   C16  C12 
CONECT      C16    3 C11  C15  C17 
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      C17    3 C16  C10  C18 
CONECT      C10    3 N1   C17  C3  
CONECT      C18    3 C17  C19  C21 
CONECT      C19    3 C18  O1   N2  
CONECT      O1     1 C19 
CONECT      C21    3 C18  C20  C22 
CONECT      C20    3 C21  N2   O2  
CONECT      N2     3 C19  C20  HB  
CONECT      O2     1 C20 
CONECT      C22    3 C21  C3   C23 
CONECT      C3     3 N3   C10  C22 
CONECT      C23    3 C22  C1   H23 
CONECT      C1     3 C2   C23  HA  
CONECT     1H7C    1 C7  
CONECT      H1     1 N1  
CONECT     1H6C    1 C6  
CONECT     1H9C    1 C9  
CONECT     1H8C    1 C8  
CONECT      H2     1 C2  
CONECT      HA     1 C1  
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      HB     1 N2  
CONECT      H23    1 C23 
END
HET    HB1             43
HETNAM     HB1 RUTHENIUM-PYRIDOCARBAZOLE-1
FORMUL      HB1    C23 H13 N3 O3 RU1

RESIDUE   HBA     15
CONECT      C1'    3 C1   O1'  H1' 
CONECT      O1'    1 C1' 
CONECT      C1     3 C1'  C6   C2  
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      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO4    1 O4  
CONECT      H1'    1 C1' 
END
HET    HBA             15
HETNAM     HBA P-HYDROXYBENZALDEHYDE
FORMUL      HBA    C7 H6 O2

RESIDUE   HBB     83
CONECT      C1     4 C23  H1   N22  C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C8  
CONECT      C7     3 C8   C6   H7  
CONECT      C8     3 C3   C7   H8  
CONECT      C10    4 C11 1H10 2H10  O9  
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  N15  O14 
CONECT      C16    4 C20  H16  N15  C17 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C20    3 C16  N22  O21 
CONECT      N26    3 C25  C27  S32 
CONECT      C27    4 N26 1H27 2H27  C28 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C35    3 S32  C40  C36 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C7   C5   O9  
CONECT      O9     2 C10  C6  
CONECT      O14    1 C13 
CONECT      N15    3 C13  C16  H15 
CONECT      C17    4 C16  C19  H17  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O21    1 C20 
CONECT      N22    3 C1   C20  H22 
CONECT      C23    4 C1   O24  H23  C25 
CONECT      O24    2 C23  H24 
CONECT      C25    4 N26  C23 1H25 2H25 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C30  C31  C28  H29 
CONECT      S32    4 N26  C35  O33  O34 
CONECT      O33    1 S32 
CONECT      O34    1 S32 
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      H24    1 O24 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H40    1 C40 
CONECT      H39    1 C39 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H1     1 C1  
CONECT      H22    1 N22 
CONECT      H16    1 C16 
CONECT      H15    1 N15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    HBB             83
HETSYN     HBB N-[2-HYDROXY-2-(8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZA
HETSYN   2 HBB -BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-11-YL)
HETSYN   3 HBB -ETHYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE,
HETSYN   4 HBB INHIBITOR 3
HETNAM     HBB N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-
HETNAM   2 HBB OXA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-
HETNAM   3 HBB TRIEN-11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE
FORMUL      HBB    C30 H43 N3 O6 S1

RESIDUE   HBC     43
CONECT      C1     3 C2   C6   C14 
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      C7     4 C8   C11  C13 1H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11  C12  H10 
CONECT      C11    4 C7   C10 1H11 2H11 
CONECT      C12    4 C10  C13  C16  H12 
CONECT      C13    4 C7   C12  N1   C14 
CONECT      N1     3 C13 1HN1 2HN1 
CONECT      C14    3 C1   C13  O1  
CONECT      O1     1 C14 
CONECT      C15    3 C16  C20  H15 
CONECT      C16    3 C12  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      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
END
HET    HBC             43
HETSYN     HBC BICYCLO[2.2.1]HEPTANE
HETNAM     HBC (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-
HETNAM   2 HBC METHANONE
FORMUL      HBC    C20 H21 N1 O1

RESIDUE   HBD     17
CONECT      C1     3 C2   C6   C1' 
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      C1'    3 C1   O1'  N1' 
CONECT      O1'    1 C1' 
CONECT      N1'    3 C1' 1HN' 2HN' 
CONECT      O4     2 C4   HO4 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN'    1 N1' 
CONECT     2HN'    1 N1' 
CONECT      HO4    1 O4  
END
HET    HBD             17
HETNAM     HBD 4-HYDROXYBENZAMIDE
FORMUL      HBD    C7 H7 N1 O2

RESIDUE   HBH     81
CONECT      C1     4 C23  H1   N22  C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C8  
CONECT      C7     3 C8   C6   H7  
CONECT      C8     3 C3   C7   H8  
CONECT      C10    4 C11 1H10 2H10  O9  
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  N15  O14 
CONECT      C16    4 C20  H16  N15  C17 
CONECT      C20    3 C16  N22  O21 
CONECT      N26    3 C25  C27  S32 
CONECT      C27    4 N26 1H27 2H27  C28 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C35    3 S32  C40  C36 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C7   C5   O9  
CONECT      O9     2 C10  C6  
CONECT      O14    1 C13 
CONECT      N15    3 C13  C16  H15 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    3 C17  O19  N19 
CONECT      O19    1 C18 
CONECT      N19    3 C18 1H19 2H19 
CONECT      O21    1 C20 
CONECT      N22    3 C1   C20  H22 
CONECT      C23    4 C1   O24  H23  C25 
CONECT      O24    2 C23  H24 
CONECT      C25    4 N26  C23 1H25 2H25 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C30  C31  C28  H29 
CONECT      S32    4 N26  C35  O33  O34 
CONECT      O33    1 S32 
CONECT      O34    1 S32 
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      H24    1 O24 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H40    1 C40 
CONECT      H39    1 C39 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H1     1 C1  
CONECT      H22    1 N22 
CONECT      H16    1 C16 
CONECT      H15    1 N15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
END
HET    HBH             81
HETSYN     HBH 2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1-
HETSYN   2 HBH HYDROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA-
HETSYN   3 HBH BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-8-YL)-
HETSYN   4 HBH ACETAMIDE, INHIBITOR 2
HETNAM     HBH 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-
HETNAM   2 HBH [ISOPENTYL(PHENYLSULFONYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA
HETNAM   3 HBH -7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN-
HETNAM   4 HBH 8-YL]ACETAMIDE
FORMUL      HBH    C29 H40 N4 O7 S1

RESIDUE   HBI     30
CONECT      N1     2 C2   C8A 
CONECT      N2     3 C2  1HN2 2HN2 
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     3 C8A  C7   H8  
CONECT      C7     4 N8   C6  1H7  2H7  
CONECT      C6     3 C7   C9   N5  
CONECT      N5     2 C4A  C6  
CONECT      C9     4 C6   C10  O9   H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  HO1 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 N3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 N8  
CONECT      H9     1 C9  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT      HO1    1 O10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    HBI             30
HETNAM     HBI 7,8-DIHYDROBIOPTERIN
FORMUL      HBI    C9 H13 N5 O3

RESIDUE   HBL     30
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
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     2 C4A  C6  
CONECT      N8     3 C8A  C7   HN8 
CONECT      C6     3 N5   C7   C8  
CONECT      C7     4 N8   C6  1HC7 2HC7 
CONECT      C8     4 C6   O9   C9   HC8 
CONECT      O9     2 C8   HO9 
CONECT      C9     4 C8   C10  O10  HC9 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      O10    2 C9  OH10 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN8    1 N8  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HO9    1 O9  
CONECT      HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     OH10    1 O10 
END
HET    HBL             30
HETNAM     HBL 7,8-DIHYDRO-L-BIOPTERIN
FORMUL      HBL    C9 H13 N5 O3

RESIDUE   HBN     37
CONECT      C1     3 C2   C8A  H1  
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      C8A    3 C1   C4A  C8  
CONECT      C8     3 C8A  C7   H8  
CONECT      C7     3 C8   N1   C6  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C4A  C6   H5  
CONECT      N1     3 C7   C    HN1 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 N1   CA   O   
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  ND1 
CONECT      ND1    3 CG   CE1  HD1 
CONECT      CD2    3 CG   NE2  HD2 
CONECT      CE1    3 ND1  NE2  HE1 
CONECT      NE2    2 CD2  CE1 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HD1    1 ND1 
CONECT      HN1    1 N1  
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      H8     1 C8  
END
HET    HBN             37
HETSYN     HBN L-HISTIDINE BETA NAPHTHYLAMIDE
HETNAM     HBN N-(2-NAPHTHYL)HISTIDINAMIDE
FORMUL      HBN    C16 H16 N4 O1

RESIDUE   HBO     24
CONECT      O1A    2 C2B  H1A 
CONECT      C3B    3 N3B  C2B  O3B 
CONECT      N3B    3 C3B  C4B  OHB 
CONECT      C4B    3 N3B  C1B  C5B 
CONECT      C1B    3 C4B  O1B  C8B 
CONECT      O1B    2 C1B  C2B 
CONECT      C2B    4 O1A  C3B  O1B  H2B 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C5B  C7B  H6B 
CONECT      C8B    3 C1B  C7B  H8B 
CONECT      O3B    1 C3B 
CONECT      OHB    2 N3B  HHB 
CONECT      C7B    3 C6B  C8B  O7B 
CONECT      O7B    2 C7B  C9B 
CONECT      C9B    4 O7B 3H9B 2H9B 1H9B 
CONECT      H1A    1 O1A 
CONECT      H2B    1 C2B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      H8B    1 C8B 
CONECT      HHB    1 OHB 
CONECT     3H9B    1 C9B 
CONECT     2H9B    1 C9B 
CONECT     1H9B    1 C9B 
END
HET    HBO             24
HETNAM     HBO 2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE
FORMUL      HBO    C9 H9 N1 O5

RESIDUE   HBP     51
CONECT      C1     4 N2   C2   H1A  H1B 
CONECT      C5     4 C2   C8   H6   H7  
CONECT      O10    2 N9  AH10 
CONECT      N9     2 O10  C8A 
CONECT      C8A    3 N9   C7   H8  
CONECT      C7     3 C8A  C6   N2  
CONECT      C6     3 C7   C5A  H6A 
CONECT      C4     3 C5A  C3   H4A 
CONECT      C3     3 C4   N2   H3A 
CONECT      N2     3 C1   C7   C3  
CONECT      C2     4 C1   C5   H4   H3  
CONECT      C5A    3 C6   C4   H5  
CONECT      C8     4 C5   C11  H9   H10 
CONECT      C11    4 C8   C14  H12  H13 
CONECT      C14    4 C11  C17  H15  H16 
CONECT      C17    4 C14  N20  H18  H19 
CONECT      N20    3 C17  C21  C25 
CONECT      C21    3 N20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 N20  C24  C26 
CONECT      C26    3 C25  N27  H26 
CONECT      N27    2 C26  O28 
CONECT      O28    2 N27  H28 
CONECT      H10    1 C8  
CONECT      H8     1 C8A 
CONECT      H6A    1 C6  
CONECT      H5     1 C5A 
CONECT      H4A    1 C4  
CONECT      H3A    1 C3  
CONECT      H1A    1 C1  
CONECT      H1B    1 C1  
CONECT      H4     1 C2  
CONECT      H3     1 C2  
CONECT      H6     1 C5  
CONECT      H7     1 C5  
CONECT      H9     1 C8  
CONECT     AH10    1 O10 
CONECT      H12    1 C11 
CONECT      H13    1 C11 
CONECT      H15    1 C14 
CONECT      H16    1 C14 
CONECT      H18    1 C17 
CONECT      H19    1 C17 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H28    1 O28 
END
HET    HBP             51
HETNAM     HBP 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME
FORMUL      HBP    C19 H26 N4 O2 2+

RESIDUE   HBQ     37
CONECT      C1     3 O1   N2   C2  
CONECT      C2     4 C1   C9   N1   H2  
CONECT      C3     3 C4   N1   C8  
CONECT      C4     3 C3   N2   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   F1  
CONECT      C8     3 C3   C7   H8  
CONECT      C9     4 C2   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    3 N1   O3   O2  
CONECT      C12    4 O2   C14  C13  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      F1     1 C7  
CONECT      N1     3 C2   C3   C11 
CONECT      N2     3 C1   C4   HN2 
CONECT      O1     1 C1  
CONECT      O2     2 C11  C12 
CONECT      O3     1 C11 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HN2    1 N2  
END
HET    HBQ             37
HETNAM     HBQ ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-
HETNAM   2 HBQ DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE
FORMUL      HBQ    C14 H17 N2 O3 F1

RESIDUE   HBR     14
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C3     4 C4   O7   C2   H3  
CONECT      O7     2 C3   HO7 
CONECT      C2     3 C3   C1   O2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      O2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO7    1 O7  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    HBR             14
HETNAM     HBR R,3-HYDROXYBUTAN-2-ONE
FORMUL      HBR    C4 H8 O2

RESIDUE   HBS     14
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C3     4 C4   O7   C2   H3  
CONECT      O7     2 C3   HO7 
CONECT      C2     3 C3   C1   O2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      O2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO7    1 O7  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    HBS             14
HETNAM     HBS S,3-HYDROXYBUTAN-2-ONE
FORMUL      HBS    C4 H8 O2

RESIDUE   HBU     20
CONECT      O1     2 C2  1HO1 
CONECT      C2     3 O1   O3   C4  
CONECT      O3     1 C2  
CONECT      C4     4 C2   C5  1HC4 2HC4 
CONECT      C5     3 C4   O8   C9  
CONECT      O8     1 C5  
CONECT      C9     4 C5   P10 1HC9 2HC9 
CONECT      P10    4 C9   O13  O14  C15 
CONECT      O13    1 P10 
CONECT      O14    2 P10 1H14 
CONECT      C15    4 P10 1H15 2H15 3H15 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
xxCONECT     1H14    1 O14 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HO1    1 O1  
END
HET    HBU             20
HETNAM     HBU 4-[HYDROXY-[METHYL-PHOSPHINOYL]]-3-OXO-BUTANOIC ACID
FORMUL      HBU    C5 H9 O5 P1

RESIDUE   HBY     42
CONECT      C1     4 C2   C13  N1   H1  
CONECT      C2     3 C1   N2   S1  
CONECT      C3     3 C4   C8   N2  
CONECT      C4     3 C3   C5   N1  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   O3  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C3   C7   H8  
CONECT      C9     3 N1   O1   O2  
CONECT      C10    4 C12  C11  O2   H10 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C13    4 C1   S2  1H13 2H13 
CONECT      C14    4 S2  1H14 2H14 3H14 
CONECT      C15    4 O3  1H15 2H15 3H15 
CONECT      N1     3 C1   C4   C9  
CONECT      N2     3 C2   C3   HN2 
CONECT      O1     1 C9  
CONECT      O2     2 C9   C10 
CONECT      O3     2 C6   C15 
CONECT      S1     1 C2  
CONECT      S2     2 C13  C14 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
END
HET    HBY             42
HETSYN     HBY HBY 097
HETNAM     HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-
HETNAM   2 HBY 3,4-DIHYDROQUINOXALIN-2(1H)-THIONE
FORMUL      HBY    C15 H20 N2 O3 S2

RESIDUE   HC0     19
CONECT     FE1     7 C3   C4   C5   S1   S2   O1  FE2  
CONECT     FE2     7FE1   C6   C7   C5   S1   S2   C8  
CONECT      S1     2FE1  FE2  
CONECT      S2     2FE1  FE2  
CONECT      O1     3FE1  1HO1 2HO1 
CONECT      O8     1 C8  
CONECT      O3     1 C3  
CONECT      O4     1 C4  
CONECT      O5     1 C5  
CONECT      O6     1 C6  
CONECT      O7     1 C7  
CONECT      C3     2FE1   O3  
CONECT      C4     2FE1   O4  
CONECT      C5     3FE1  FE2   O5  
CONECT      C6     2FE2   O6  
CONECT      C7     2FE2   O7  
CONECT      C8     2FE2   O8  
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    HC0             19
HETNAM     HC0 2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER
FORMUL      HC0    C6 H2 O7 FE2 S2

RESIDUE   HC1     20
CONECT     FE1     7 C3   C4   C5   S1   S2   O1  FE2  
CONECT     FE2     7FE1   C5   C6   C7   S1   S2   O2  
CONECT      S1     2FE1  FE2  
CONECT      S2     2FE1  FE2  
CONECT      O1     3FE1  1HO1 2HO1 
CONECT      O2     3FE2  1HO2 2HO2 
CONECT      O3     1 C3  
CONECT      O4     1 C4  
CONECT      O5     1 C5  
CONECT      O6     1 C6  
CONECT      O7     1 C7  
CONECT      C3     2FE1   O3  
CONECT      C4     2FE1   O4  
CONECT      C5     3FE1  FE2   O5  
CONECT      C6     2FE2   O6  
CONECT      C7     2FE2   O7  
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
END
HET    HC1             20
HETNAM     HC1 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER
FORMUL      HC1    C5 H4 O7 FE2 S2

RESIDUE   HC2     75
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O1   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C14  C9   H8  
CONECT      C9     4 C8   C11  C10  H9  
CONECT      C10    4 C1   C5   C9   C19 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C17  C22  C21  O2  
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C27  H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      O1     2 C3   HO1 
CONECT      O2     2 C20  HO2 
CONECT      H9     1 C9  
CONECT      H14    1 C14 
CONECT      H8     1 C8  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      HO2    1 O2  
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    HC2             75
HETSYN     HC2 (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL
HETNAM     HC2 20-HYDROXYCHOLESTEROL
FORMUL      HC2    C27 H46 O2

RESIDUE   HC3     75
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C13    4 C18  C12  C14  C17 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C11  C8   C10  H9  
CONECT      C10    4 C9   C1   C5   C19 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C1     4 C10  C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O1   H3  
CONECT      O1     2 C3   HO1 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C10  C4   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C9   C7   C14  H8  
CONECT      C14    4 C13  C8   C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C20    4 C17  C22  C21  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C27  O2  
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      O2     2 C25  HO2 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO1    1 O1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      HO2    1 O2  
END
HET    HC3             75
HETSYN     HC3 (3BETA)-CHOLEST-5-ENE-3,25-DIOL
HETNAM     HC3 25-HYDROXYCHOLESTEROL
FORMUL      HC3    C27 H46 O2

RESIDUE   HC4     20
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C1'  H3  
CONECT      C1'    3 C3   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 
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     'HO4    1 O4' 
END
HET    HC4             20
HETSYN     HC4 PARA-COUMARIC ACID
HETNAM     HC4 4'-HYDROXYCINNAMIC ACID
FORMUL      HC4    C9 H8 O3

RESIDUE   HC5     44
CONECT      CAC    4 CAD 1HAC 2HAC 3HAC 
CONECT      CAD    4 CAC  CAE 1HAD 2HAD 
CONECT      CAE    4 CAD  CAF 1HAE 2HAE 
CONECT      CAF    4 CAE  CAG 1HAF 2HAF 
CONECT      CAG    4 CAF  CAH 1HAG 2HAG 
CONECT      CAH    3 CAG  OAK  OAI 
CONECT      OAI    1 CAH 
CONECT      OAK    2 CAH  CAP 
CONECT      CAP    4 OAK  CAQ  HAP  CAO 
CONECT      CAQ    4 CAP  CAR 1HAQ 2HAQ 
CONECT      CAR    3 CAQ  OAL  OAS 
CONECT      OAL    2 CAR HOAL 
CONECT      OAS    1 CAR 
CONECT      CAO    4 CAP 1HAO 2HAO  NAN 
CONECT      NAN    4 CAO  CAM  CAT  CAJ 
CONECT      CAT    4 NAN 1HAT 2HAT 3HAT 
CONECT      CAJ    4 NAN 1HAJ 2HAJ 3HAJ 
CONECT      CAM    4 NAN 1HAM 2HAM 3HAM 
xxCONECT     HOAL    1 OAL 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT      HAP    1 CAP 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     3HAM    1 CAM 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     3HAT    1 CAT 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     3HAJ    1 CAJ 
END
HET    HC5             44
HETSYN     HC5 HEXANOYLCARNITINE
HETNAM     HC5 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-
HETNAM   2 HC5 AMINIUM
FORMUL      HC5    C13 H26 N1 O4 1+

RESIDUE   HCA     24
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C7   O7  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   O3   O4  
CONECT      C7     3 C3   O5   O6  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      O3     1 C6  
CONECT      O4     2 C6   HO4 
CONECT      O5     1 C7  
CONECT      O6     2 C7   HO6 
CONECT      O7     2 C3   HO7 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
CONECT      HO7    1 O7  
END
HET    HCA             24
HETNAM     HCA 3-HYDROXY-3-CARBOXY-ADIPIC ACID
FORMUL      HCA    C7 H10 O7

RESIDUE   HCC     31
CONECT      C1     3 C2   C6   O19 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C7  
CONECT      C5     3 C4   C6   O10 
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   C8   O17 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C11  H9  
CONECT      O10    2 C5   H10 
CONECT      C11    3 C9   C12  C16 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  O18 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  H16 
CONECT      O17    1 C7  
CONECT      O18    2 C14  H18 
CONECT      O19    2 C1   H19 
CONECT      H19    1 O19 
CONECT      H10    1 O10 
CONECT      H18    1 O18 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    HCC             31
HETNAM     HCC 2',4,4'-TRIHYDROXYCHALCONE
FORMUL      HCC    C15 H12 O4

RESIDUE   HCG     39
CONECT      C1     3 O19  O20  C2  
CONECT      C2     4 C1   N14  H2   C3  
CONECT      C3     4 C2  1H3C 2H3C  C4  
CONECT      C4     4 C3  1H4C 2H4C  C7  
CONECT      C7     4 C4  1H7C 2H7C  C10 
CONECT      C10    3 C7   N11  O15 
CONECT      N11    3 C10  C12  H11 
CONECT      C12    4 N11  C16  C13  H12 
CONECT      C13    3 C12  O18  N29 
CONECT      N14    3 C2  1H14 2H14 
CONECT      O15    1 C10 
CONECT      C16    4 C12  S17 1H16 2H16 
CONECT      S17    2 C16  HS  
CONECT      O18    1 C13 
CONECT      O19    2 C1   H19 
CONECT      O20    1 C1  
CONECT      N29    3 C13  C30  H29 
CONECT      C30    3 N29  C31  H30 
CONECT      C31    3 C30  O42  O43 
CONECT      O42    1 C31 
CONECT      O43    2 C31  H43 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H11    1 N11 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H2     1 C2  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      H19    1 O19 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H29    1 N29 
CONECT      H30    1 C30 
CONECT      HS     1 S17 
xxCONECT      H43    1 O43 
END
HET    HCG             39
HETNAM     HCG DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE
FORMUL      HCG    C11 H18 N3 O6 S1

RESIDUE   HCI     21
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C1' 1H3  2H3  
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' 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    HCI             21
HETSYN     HCI 3PP; 3-PHENYLPROPIONIC ACID
HETNAM     HCI HYDROCINNAMIC ACID
FORMUL      HCI    C9 H10 O2

RESIDUE   HCO     75
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      N B    3FE    C1B  C4B 
CONECT      N C    3FE    C1C  C4C 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  OAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      OAB    1 CAB 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    HCO             75
HETNAM     HCO 2-ACETYL-PROTOPORPHYRIN IX
FORMUL      HCO    C34 H31 N4 O5 FE1

RESIDUE   HCP     45
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   HC4 
CONECT      N2     2 C4A  C   
CONECT      C      4 N2   CA1  CA2  P2  
CONECT      CA1    4 C    CB1 1HA1 2HA1 
CONECT      CB1    4 CA1  CB2 1HB1 2HB1 
CONECT      CB2    4 CB1  CA2 1HB2 2HB2 
CONECT      CA2    4 C    CB2 1HA2 2HA2 
CONECT      P2     4 C    O6   O7   O8  
CONECT      O6     2 P2   HO6 
CONECT      O7     1 P2  
CONECT      O8     2 P2   HO8 
CONECT      O1     2 C3   HO1 
CONECT      C2A    4 C2  1HC2 2HC2 3HC2 
CONECT      C5     3 C6   C4   C5A 
CONECT      C5A    4 C5   O2  1HC5 2HC5 
CONECT      O2     2 C5A  P1  
CONECT      P1     4 O2   O5   O3   O4  
CONECT      O5     1 P1  
CONECT      O3     2 P1   HO3 
CONECT      O4     2 P1   HO4 
xxCONECT      HO3    1 O3  
xxCONECT      HO8    1 O8  
xxCONECT      HO6    1 O6  
CONECT      HO1    1 O1  
xxCONECT      HO4    1 O4  
CONECT     1HC5    1 C5A 
CONECT     2HC5    1 C5A 
CONECT      HC6    1 C6  
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT      HC4    1 C4A 
CONECT     1HC2    1 C2A 
CONECT     2HC2    1 C2A 
CONECT     3HC2    1 C2A 
END
HET    HCP             45
HETNAM     HCP 1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]
HETNAM   2 HCP PYRIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID
FORMUL      HCP    C13 H20 N2 O8 P2

RESIDUE   HCR     75
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C13    4 C18  C12  C14  C17 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C11  C10  C8   H9  
CONECT      C10    4 C9   C1   C5   C19 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C1     4 C10  C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O1   H3  
CONECT      O1     2 C3   HO1 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C10  C4   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     4 C6   C8   O2   H7  
CONECT      O2     2 C7   HO2 
CONECT      C8     4 C9   C7   C14  H8  
CONECT      C14    4 C13  C8   C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C20    4 C17  C22  C21  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C27  C26  H25 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H14    1 C14 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H7     1 C7  
CONECT      HO2    1 O2  
CONECT      H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    HCR             75
HETSYN     HCR (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL
HETNAM     HCR 7-HYDROXYCHOLESTEROL
FORMUL      HCR    C27 H46 O2

RESIDUE   HCS     17
CONECT      N      3 CA   HN  2HN  
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   SD  1HCG 2HCG 
CONECT      SD     2 CG   HSD 
CONECT      C      3 CA   OT1  OXT 
CONECT      OT1    2 C   HOT1 
CONECT      OXT    1 C   
CONECT      HSD    1 SD  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HCA    1 CA  
CONECT      HN     1 N   
CONECT     2HN     1 N   
xxCONECT     HOT1    1 OT1 
END
HET    HCS             17
HETNAM     HCS 2-AMINO-4-MERCAPTO-BUTYRIC ACID
FORMUL      HCS    C4 H9 N1 O2 S1

RESIDUE   HCX     24
CONECT      P      3 O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O5*    2 P    C5* 
CONECT      C4     4 C7   C1*  C4*  H4  
CONECT      C7     4 C4   C1* 1H7  2H7  
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C4   C5*  C3*  H4* 
CONECT      C1*    4 C4   C7   C2*  H1* 
CONECT      C3*    4 C2*  C4*  O3*  H1  
CONECT      O3*    2 C3*  H3* 
CONECT      H3*    1 O3* 
CONECT      H1     1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H4     1 C4  
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2P    1 O2P 
END
HET    HCX             24
HETNAM     HCX (SOUTH) BICYCLO[3.1.0]HEXANE
FORMUL      HCX    C7 H12 O4 P1

RESIDUE   HDA     13
CONECT      NA     3 C    CB   OB  
CONECT      C      3 NA   O    HC  
CONECT      O      1 C   
CONECT      OB     2 NA   HOB 
CONECT      CB     4 NA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    1 CG  
CONECT      OD2    2 CG   HOD 
CONECT      HC     1 C   
CONECT      HOB    1 OB  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HOD    1 OD2 
END
HET    HDA             13
HETNAM     HDA HADACIDIN
FORMUL      HDA    C3 H5 N1 O4

RESIDUE   HDB     34
CONECT      C01    3 C07  C06  C02 
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  N09 1H07 2H07 
CONECT      B      3 C04  O14  O13 
CONECT      N09    3 C07  C10  H09 
CONECT      C10    3 N09  N11  N12 
CONECT      N11    3 C10 1H11 2H11 
CONECT      N12    2 C10  H12 
CONECT      O13    2 B    C15 
CONECT      O14    2 B    C16 
CONECT      C15    4 O13  C16  C17  H15 
CONECT      C16    4 O14  C15 1H16 2H16 
CONECT      C17    4 C15  O18 1H17 2H17 
CONECT      O18    2 C17  H18 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT      H12    1 N12 
CONECT      H09    1 N09 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT      H06    1 C06 
CONECT      H05    1 C05 
CONECT      H03    1 C03 
CONECT      H02    1 C02 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 O18 
END
HET    HDB             34
HETNAM     HDB (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)
HETNAM   2 HDB BENZYL)GUANIDINE
FORMUL      HDB    C11 H16 N3 O3 B1

RESIDUE   HDC    114
CONECT     PO10    2 H10 PC10 
CONECT     PC10    4PO10  H1  PC9  PC11 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9   HN8 PC7  
CONECT     PC7     4PN8  1H7  2H7  PC6  
CONECT     PC6     4PC7  1H6  2H6  PC5  
CONECT     PC5     3PC6  PO5  PN4  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5   HN4 PC3  
CONECT     PC3     4PN4  1H3  2H3  PC2  
CONECT     PC2     4PC3  1H2  2H2  PS1  
CONECT     PS1     2PC2   C1* 
CONECT      C1*    3PS1   O1*  C2* 
CONECT      O1*    1 C1* 
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    4 C2*  H3*  O2*  C4* 
CONECT      O2*    2 C3*  H2* 
CONECT      C4*    4 C3* 1H4* 2H4*  C5* 
CONECT      C5*    4 C4* 1H5* 2H5*  C6* 
CONECT      C6*    4 C5* 1H6* 2H6*  C7* 
CONECT      C7*    4 C6* 1H7* 2H7*  C8* 
CONECT      C8*    4 C7* 1H8* 2H8*  C9* 
CONECT      C9*    4 C8* 1H9* 2H9*  C10 
CONECT      C10    4 C9* 1H10 2H10 3H10 
CONECT     PC11    4PC10 PC13 PC14 PC12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC12    4PC11 1H12 2H12 AO6  
CONECT     AO6     2PC12 AP2  
CONECT     AP2     4AO6  AO4  AO5  AO3  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2   HO5 
CONECT     AO3     2AP2  AP1  
CONECT     AP1     4AO3  AO1  AO2  AO5* 
CONECT     AO1     1AP1  
CONECT     AO2     2AP1   HO2 
CONECT     AO5*    2AP1  AC5* 
CONECT     AC5*    4AO5* 1H1  2H1  AC4* 
CONECT     AC4*    4AC5*  H4* AO4* AC3* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC1*    4AO4*  H1* AN9  AC2* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9   H8  AN7  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC4  AC6  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3   H2  AN1  
CONECT     AN1     2AC2  AC6  
CONECT     AC6     3AC5  AN1  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AC2*    4AC1*  H3  AO2* AC3* 
CONECT     AO2*    2AC2*  H4  
CONECT     AC3*    4AC4* AC2*  H5  AO3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO9  AO8  AO7  
CONECT     AO9     1AP3* 
CONECT     AO8     2AP3*  HO8 
CONECT     AO7     2AP3*  HO7 
CONECT      H10    1PO10 
CONECT      H1     1PC10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 O2* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
xxCONECT      HO5    1AO5  
xxCONECT      HO2    1AO2  
CONECT     1H1     1AC5* 
CONECT     2H1     1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H8     1AC8  
CONECT      H2     1AC2  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H3     1AC2* 
CONECT      H4     1AO2* 
CONECT      H5     1AC3* 
xxCONECT      HO8    1AO8  
xxCONECT      HO7    1AO7  
END
HET    HDC            114
HETSYN     HDC 3R-HYDROXYDECANOYL-COA
HETNAM     HDC 3R-HYDROXYDECANOYL-COENZYME A
FORMUL      HDC    C31 H54 N7 O18 P3 S1

RESIDUE   HDD     76
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    4 C1D  C3D  CMD  OND 
CONECT      C3D    4 C2D  C4D  CAD  O1D 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    2 C3D  CGD 
CONECT      O2D    1 CGD 
CONECT      OND    2 C2D  HND 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT      HND    1 OND 
END
HET    HDD             76
HETSYN     HDD HEME
HETNAM     HDD CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE
FORMUL      HDD    C34 H32 N4 O5 FE1

RESIDUE   HDF     43
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   H7  
CONECT      C8     3 C7   C9   O8  
CONECT      O8     2 C8   HO8 
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO8    1 O8  
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
END
HET    HDF             43
HETNAM     HDF 8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-
HETNAM   2 HDF DEAZAISOALLOXAZINE
FORMUL      HDF    C16 H17 N3 O7

RESIDUE   HDI     30
CONECT      C12    4 O4  1H12 2H12 3H12 
CONECT      C11    3 O3   O4   C10 
CONECT      O3     1 C11 
CONECT      O4     2 C12  C11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      N1     2 O2   C7  
CONECT      O2     2 N1   C9  
CONECT      C9     4 C10  O2   C8   HC9 
CONECT      C8     4 C9   C7  1HC8 2HC8 
CONECT      C7     3 N1   C8   C6  
CONECT      O1     2 C3   HO1 
CONECT      C5     3 C6   C4   HC5 
CONECT      C6     3 C7   C5   C1  
CONECT      C1     3 C6   C2   HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 O1   C2   C4  
CONECT      C4     3 C5   C3   HC4 
CONECT      HO1    1 O1  
CONECT      HC2    1 C2  
CONECT      HC1    1 C1  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC9    1 C9  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    HDI             30
HETNAM     HDI 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC
HETNAM   2 HDI ACID METHYL ESTER
FORMUL      HDI    C12 H13 N1 O4

RESIDUE   HDM     81
CONECT     FE      4 N A  N B  N C  N D 
CONECT      N A    3FE    C1A  C4A 
CONECT      C1A    3 N A  C2A  CHA 
CONECT      C2A    3 C1A  CAA  C3A 
CONECT      CAA    4 C2A HP71 HP72  CBA 
CONECT      CBA    4 CAA HP73 HP74  CGA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  CSA 
CONECT      CSA    4 O2A HSA1 HSA2 HSA3 
CONECT      C3A    3 C2A  CMA  C4A 
CONECT      CMA    4 C3A HM81 HM82 HM83 
CONECT      C4A    3 N A  C3A  CHB 
CONECT      CHB    3 C4A  HDM  C1B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      N B    3FE    C1B  C4B 
CONECT      C2B    3 C1B  CMB  C3B 
CONECT      CMB    4 C2B HM11 HM12 HM13 
CONECT      C3B    3 C2B  CAB  C4B 
CONECT      CAB    3 C3B HV2A  CBB 
CONECT      CBB    3 CAB HV2C HV2T 
CONECT      C4B    3 N B  C3B  CHC 
CONECT      CHC    3 C4B  HAM  C1C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      N C    3FE    C1C  C4C 
CONECT      C2C    3 C1C  CMC  C3C 
CONECT      CMC    4 C2C HM31 HM32 HM33 
CONECT      C3C    3 C2C  CAC  C4C 
CONECT      CAC    3 C3C HV4A  CBC 
CONECT      CBC    3 CAC HV4C HV4T 
CONECT      C4C    3 N C  C3C  CHD 
CONECT      CHD    3 C4C  HBM  C1D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      N D    3FE    C1D  C4D 
CONECT      C2D    3 C1D  CMD  C3D 
CONECT      CMD    4 C2D HM51 HM52 HM53 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 N D  C3D  CHA 
CONECT      CHA    3 C1A  C4D  HGM 
CONECT      CAD    4 C3D HP61 HP62  CBD 
CONECT      CBD    4 CAD HP63 HP64  CGD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  CSD 
CONECT      CSD    4 O2D HSD1 HSD2 HSD3 
CONECT     HP71    1 CAA 
CONECT     HP72    1 CAA 
CONECT     HP73    1 CBA 
CONECT     HP74    1 CBA 
CONECT     HSA1    1 CSA 
CONECT     HSA2    1 CSA 
CONECT     HSA3    1 CSA 
CONECT     HM81    1 CMA 
CONECT     HM82    1 CMA 
CONECT     HM83    1 CMA 
CONECT      HDM    1 CHB 
CONECT     HM11    1 CMB 
CONECT     HM12    1 CMB 
CONECT     HM13    1 CMB 
CONECT     HV2A    1 CAB 
CONECT     HV2C    1 CBB 
CONECT     HV2T    1 CBB 
CONECT      HAM    1 CHC 
CONECT     HM31    1 CMC 
CONECT     HM32    1 CMC 
CONECT     HM33    1 CMC 
CONECT     HV4A    1 CAC 
CONECT     HV4C    1 CBC 
CONECT     HV4T    1 CBC 
CONECT      HBM    1 CHD 
CONECT     HM51    1 CMD 
CONECT     HM52    1 CMD 
CONECT     HM53    1 CMD 
CONECT      HGM    1 CHA 
CONECT     HP61    1 CAD 
CONECT     HP62    1 CAD 
CONECT     HP63    1 CBD 
CONECT     HP64    1 CBD 
CONECT     HSD1    1 CSD 
CONECT     HSD2    1 CSD 
CONECT     HSD3    1 CSD 
END
HET    HDM             81
HETNAM     HDM DIMETHYL PROPIONATE ESTER HEME
FORMUL      HDM    H36 C36 N4 O4 FE1

RESIDUE   HDN      7
CONECT      N1     2 N2   HN1 
CONECT      N2     2 N1   C1  
CONECT      C1     4 N2   H11  H12  H13 
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT      H13    1 C1  
CONECT      HN1    1 N1  
END
HET    HDN              7
HETNAM     HDN METHYLHYDRAZINE
FORMUL      HDN    C1 H4 N2

RESIDUE   HDP     39
CONECT      P      4 O5*  O2P  O3P  O1P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4' 1H5* 2H5* 
CONECT      C4'    4 C5*  C5'  H4'  C3' 
CONECT      C1'    4 C2'  C6'  H1'  N1  
CONECT      N1     3 C1'  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5A 
CONECT      C5A    4 C5   H51  H52  H53 
CONECT      C2'    4 C1'  C3'  H2' H2'' 
CONECT      C3'    4 C4'  C2'  H3'  O3* 
CONECT      O3*    2 C3'  H3T 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      O3P    2 P   3HOP 
CONECT      H4'    1 C4' 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H3'    1 C3' 
CONECT      H2'    1 C2' 
CONECT     H2''    1 C2' 
CONECT      H1'    1 C1' 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT      H51    1 C5A 
CONECT      H52    1 C5A 
CONECT      H53    1 C5A 
CONECT      H6'    1 C6' 
CONECT      H5'    1 C5' 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H3T    1 O3* 
END
HET    HDP             39
HETNAM     HDP [(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4-
HETNAM   2 HDP DIHYDROPYRIMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL
HETNAM   3 HDP DIHYDROGEN PHOSPHATE
FORMUL      HDP    C12 H17 N2 O7 P1

RESIDUE   HDS     54
CONECT      C1     4 C2   S1  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      S1     4 C1   O1S  O2S  O3S 
CONECT      O1S    1 S1  
CONECT      O2S    1 S1  
CONECT      O3S    2 S1  3HOS 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     3HOS    1 O3S 
END
HET    HDS             54
HETNAM     HDS 1-HEXADECANOSULFONIC ACID
FORMUL      HDS    C16 H34 O3 S1

RESIDUE   HDT     40
CONECT      C22    3 C17  C21  H22 
CONECT      N1     3 C2   C6   C9  
CONECT      C2     3 N1   C3   H2  
CONECT      C6     3 N1   C5   N7  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C2   C4   H3  
CONECT      C11    3 C10  C12  H11 
CONECT      C10    3 C11  C9   N15 
CONECT      C9     3 N1   C10  C8  
CONECT      C8     3 C9   N7   H8  
CONECT      C12    3 C11  N13  H12 
CONECT      C17    3 C22  C18  N16 
CONECT      C14    3 N15  N16  N13 
CONECT      N15    2 C10  C14 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  S23  C21 
CONECT      O26    1 S23 
CONECT      S23    4 C20  O26  O25  N24 
CONECT      O25    1 S23 
CONECT      N24    3 S23 1H24 2H24 
CONECT      C21    3 C22  C20  H21 
CONECT      N16    3 C17  C14  H16 
CONECT      N13    2 C12  C14 
CONECT      N7     2 C6   C8  
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H8     1 C8  
CONECT      H18    1 C18 
CONECT      H16    1 N16 
CONECT      H19    1 C19 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
END
HET    HDT             40
HETNAM     HDT 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]
HETNAM   2 HDT BENZENESULFONAMIDE
FORMUL      HDT    C17 H14 N6 O2 S1

RESIDUE   HDU     33
CONECT      O20    1 C18 
CONECT      C18    3 O20  C19  N17 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      N17    3 C18  C15  H17 
CONECT      C15    3 N17  N16  N14 
CONECT      N16    2 C15  C11 
CONECT      N14    2 C15  C13 
CONECT      C13    3 N14  C12  H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 N16  C12  C7  
CONECT      C7     3 C11  N6   C9  
CONECT      N6     3 C7   C5   C1  
CONECT      C5     3 N6   N8   C4  
CONECT      N8     2 C5   C9  
CONECT      C9     3 C7   N8   C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 N6   C2   H1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H17    1 N17 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    HDU             33
HETNAM     HDU N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2-
HETNAM   2 HDU PYRIMIDINYL]ACETAMIDE
FORMUL      HDU    C14 H13 N5 O1

RESIDUE   HDY     57
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C9     3 C10  N8   C7  
CONECT      N8     2 C9   C5  
CONECT      C5     3 N8   C4   N6  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      N6     3 C5   C1   C7  
CONECT      C1     3 C2   N6   H1  
CONECT      C7     3 C9   N6   C11 
CONECT      C11    3 C7   C12  N16 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  N14  H13 
CONECT      N14    2 C13  C15 
CONECT      N16    2 C11  C15 
CONECT      C15    3 N14  N16  N17 
CONECT      N17    3 C15  C18  H17 
CONECT      C18    3 N17  C19  C23 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C23    3 C18  C22  H23 
CONECT      C22    3 C23  C21  H22 
CONECT      C21    3 C20  C22  O24 
CONECT      O24    2 C21  C25 
CONECT      C25    4 O24  C26 1H25 2H25 
CONECT      C26    4 C25  O31  C27  H26 
CONECT      O31    2 C26  H31 
CONECT      C27    4 C26  N28 1H27 2H27 
CONECT      N28    3 C27  C30  C29 
CONECT      C30    4 N28 1H30 2H30 3H30 
CONECT      C29    4 N28 1H29 2H29 3H29 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H17    1 N17 
CONECT      H19    1 C19 
CONECT      H23    1 C23 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT      H31    1 O31 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
END
HET    HDY             57
HETNAM     HDY 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]
HETNAM   2 HDY PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL
FORMUL      HDY    C23 H26 N6 O2

RESIDUE   HDZ      2
CONECT      N6A    1 N6B 
CONECT      N6B    1 N6A 
END
HET    HDZ              2
HETNAM     HDZ NITROGEN MOLECULE
FORMUL      HDZ    N2

RESIDUE   HE1     29
CONECT      P1     4 O1   O2   O3   C1  
CONECT      O1     2 P1   HO1 
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      C1     3 P1   C2   H1  
CONECT      C2     3 C1   C4   H2  
CONECT      C3     4 C4   S1  1H3  2H3  
CONECT      C4     4 C2   C3  1H4  2H4  
CONECT      S1     2 C3   C8  
CONECT      OH     2 C7   HO7 
CONECT      C5     3 C6   C10  H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 OH   C6   C8  
CONECT      C8     3 S1   C7   C9  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C5   C9   H10 
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      HO7    1 OH  
END
HET    HE1             29
HETNAM     HE1 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID
FORMUL      HE1    C10 H13 O4 P1 S1

RESIDUE   HE2     21
CONECT      CAA    4 CAC 1HAA 2HAA 3HAA 
CONECT      CAC    4 CAA  CAE 1HAC 2HAC 
CONECT      CAE    4 CAC  CAG 1HAE 2HAE 
CONECT      CAG    4 CAE  CAF 1HAG 2HAG 
CONECT      CAF    4 CAG  CAD 1HAF 2HAF 
CONECT      CAD    4 CAF  OAB 1HAD 2HAD 
CONECT      OAB    2 CAD  HAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAB    1 OAB 
END
HET    HE2             21
HETNAM     HE2 HEXAN-1-OL
FORMUL      HE2    C6 H14 O1

RESIDUE   HE3     51
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C8     4 C9   O9   C2   H8  
CONECT      O9     2 C8   HO9 
CONECT      C2     4 C8   N4'  N3   S1  
CONECT      N4'    3 C2   C4'  H4' 
CONECT      C4'    3 N4'  N3'  C5' 
CONECT      N3'    2 C4'  C2' 
CONECT      C2'    3 N3'  CM2  N1' 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      N1'    2 C2'  C6' 
CONECT      C6'    3 N1'  C5'  H6' 
CONECT      C5'    3 C4'  C6'  C7' 
CONECT      C7'    4 C5'  N3  1H7' 2H7' 
CONECT      N3     3 C2   C7'  C4  
CONECT      C4     3 N3   CM4  C5  
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C5     3 C4   C6   S1  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
CONECT      O7     2 C7   PA  
CONECT      PA     4 O7   O2A  O3A  O1A 
CONECT      O2A    2 PA   H2A 
CONECT      O3A    1 PA  
CONECT      O1A    2 PA   PB  
CONECT      PB     4 O1A  O1B  O2B  O3B 
CONECT      O1B    2 PB   H1B 
CONECT      O2B    2 PB   H2B 
CONECT      O3B    1 PB  
CONECT      S1     2 C2   C5  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H8     1 C8  
CONECT      HO9    1 O9  
CONECT      H4'    1 N4' 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      H2A    1 O2A 
xxCONECT      H1B    1 O1B 
xxCONECT      H2B    1 O2B 
END
HET    HE3             51
HETSYN     HE3 2-{(9AS)-9A-[(1S)-1-HYDROXYETHYL]-2,7-DIMETHYL-9A,10-
HETSYN   2 HE3 DIHYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A]
HETSYN   3 HE3 PYRIMIDIN-8-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
HETNAM     HE3 2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE
FORMUL      HE3    C14 H22 N4 O8 P2 S1

RESIDUE   HE4     24
CONECT      CAA    4 CAC 1HAA 2HAA 3HAA 
CONECT      CAC    4 CAA  CAE 1HAC 2HAC 
CONECT      CAE    4 CAC  CAG 1HAE 2HAE 
CONECT      CAG    4 CAE  CAH 1HAG 2HAG 
CONECT      CAH    4 CAG  CAF 1HAH 2HAH 
CONECT      CAF    4 CAH  CAD 1HAF 2HAF 
CONECT      CAD    4 CAF  OAB 1HAD 2HAD 
CONECT      OAB    2 CAD  HAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAB    1 OAB 
END
HET    HE4             24
HETNAM     HE4 HEPTAN-1-OL
FORMUL      HE4    C7 H16 O1

RESIDUE   HE5     75
CONECT      O1A    1 CGA 
CONECT      CGA    3 O1A  O2A  CBA 
CONECT      O2A    2 CGA  C40 
CONECT      C40    4 O2A 1H40 2H40 3H40 
CONECT      CBA    4 CGA  CAA 1HBA 2HBA 
CONECT      CAA    4 CBA  C2A 1HAA 2HAA 
CONECT      C2A    3 CAA  C1A  C3A 
CONECT      C1A    3 C2A  CHA  NA  
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      C4A    3 C3A  NA   CHB 
CONECT      NA     3 C1A  C4A ZN   
CONECT      CHB    3 C4A  C1B  HHB 
CONECT      C1B    3 CHB  NB   C2B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B  CAB  H3B 
CONECT      CAB    4 C3B 1HAB 2HAB 3HAB 
CONECT      NB     3 C1B ZN    C4B 
CONECT     ZN      4 NA   NB   ND   NC  
CONECT      ND     3ZN    C1D  C4D 
CONECT      C4D    3 CHA  ND   C3D 
CONECT      C4B    3 C3B  NB   CHC 
CONECT      CHC    3 C4B  C1C  HHC 
CONECT      C1C    3 CHC  C2C  NC  
CONECT      C2C    3 C1C  C3C  H2C 
CONECT      C3C    3 C2C  CAC  C4C 
CONECT      CAC    4 C3C 1HAC 2HAC 3HAC 
CONECT      NC     3ZN    C1C  C4C 
CONECT      C4C    3 C3C  NC   CHD 
CONECT      CHD    3 C4C  C1D  HHD 
CONECT      C1D    3 ND   CHD  C2D 
CONECT      C2D    3 C1D  CMD  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      C3D    3 C4D  C2D  CAD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  C41 
CONECT      C41    4 O2D 1H41 2H41 3H41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT      HHA    1 CHA 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT      HHB    1 CHB 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HHC    1 CHC 
CONECT      H2C    1 C2C 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT      HHD    1 CHD 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    HE5             75
HETSYN     HE5 ZND-DME
HETNAM     HE5 ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER
FORMUL      HE5    C32 H34 N4 O4 ZN1

RESIDUE   HE6     61
CONECT     FE      4 N A  N B  N C  N D 
CONECT      N A    3FE    C1A  C4A 
CONECT      N B    3FE    C1B  C4B 
CONECT      N C    3FE    C1C  C4C 
CONECT      N D    3FE    C4D  C1D 
CONECT      C1A    3 N A  CHA  C2A 
CONECT      CHA    3 C1A  C4B  HHA 
CONECT      C4D    3 N D  CHC  C3D 
CONECT      C1B    3 N B  CHB  C2B 
CONECT      CHB    3 C1B  C4C  HHB 
CONECT      C4A    3 N A  CHD  C3A 
CONECT      C1C    3 N C  CHC  C2C 
CONECT      CHC    3 C4D  C1C  HHC 
CONECT      C4B    3 N B  CHA  C3B 
CONECT      C1D    3 N D  CHD  C2D 
CONECT      CHD    3 C4A  C1D  HHD 
CONECT      C4C    3 N C  CHB  C3C 
CONECT      C2A    3 C1A  CMA  C3A 
CONECT      CMA    4 C2A 1HMA 2HMA 3HMA 
CONECT      C3A    3 C4A  C2A  CAA 
CONECT      CAA    3 C3A  O1A  O2A 
CONECT      O1A    1 CAA 
CONECT      O2A    2 CAA  H2A 
CONECT      C2B    3 C1B  CMB  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      C3B    3 C4B  C2B  CNB 
CONECT      CNB    4 C3B 1HNB 2HNB 3HNB 
CONECT      C2C    3 C1C  CMC  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      C3C    3 C4C  C2C  CNC 
CONECT      CNC    4 C3C 1HNC 2HNC 3HNC 
CONECT      C2D    3 C1D  C3D  CAD 
CONECT      CMD    4 C3D 1HMD 2HMD 3HMD 
CONECT      C3D    3 C4D  C2D  CMD 
CONECT      CAD    3 C2D  O1D  O2D 
CONECT      O1D    1 CAD 
CONECT      O2D    2 CAD  H2D 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HNB    1 CNB 
CONECT     2HNB    1 CNB 
CONECT     3HNB    1 CNB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HNC    1 CNC 
CONECT     2HNC    1 CNC 
CONECT     3HNC    1 CNC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
xxCONECT      H2D    1 O2D 
END
HET    HE6             61
HETNAM     HE6 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN
FORMUL      HE6    C28 H24 N4 O4 FE1

RESIDUE   HEA    116
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    3 C3A  HMA  OMA 
CONECT      OMA    1 CMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  C11 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  H2D 
CONECT      C11    4 C3B  O11  C12  H11 
CONECT      O11    2 C11  HO1 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  C26 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C27 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  C25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C26    4 C15 1H26 2H26 3H26 
CONECT      C27    4 C19 1H27 2H27 3H27 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
CONECT      H11    1 C11 
CONECT      HO1    1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    HEA            116
HETNAM     HEA HEME-A
FORMUL      HEA    C49 H56 N4 O6 FE1

RESIDUE   HEB     77
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    4 C3B  CBB  HAB 2HAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    HEB             77
HETSYN     HEB HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX
HETSYN   2 HEB CONTAINING FE)
HETNAM     HEB HEME B/C
FORMUL      HEB    C34 H34 N4 O4 FE1

RESIDUE   HEC     77
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    HEC             77
HETNAM     HEC HEME C
FORMUL      HEC    C34 H34 N4 O4 FE1

RESIDUE   HED     18
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   S3  1H2  2H2  
CONECT      S3     2 C2   S4  
CONECT      S4     2 S3   C5  
CONECT      C5     4 S4   C6  1H5  2H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO6    1 O6  
END
HET    HED             18
HETNAM     HED 2-HYDROXYETHYL DISULFIDE
FORMUL      HED    C4 H10 O2 S2

RESIDUE   HEE     31
CONECT      C1     4 P    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      P      4 C1   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    C1' 
CONECT      O3P    2 P   3HOP 
CONECT      C1'    4 O2P  C2' 1H1' 2H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
xxCONECT     3HOP    1 O3P 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
END
HET    HEE             31
HETNAM     HEE N-HEXYLPHOSPHONATE ETHYL ESTER
FORMUL      HEE    C8 H19 O3 P1

RESIDUE   HEF     37
CONECT      N1     3 C2   C6   CM  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   CM5 
CONECT      C6     3 N1   C5   S'  
CONECT      CM5    4 C5  1HM5 2HM5 3HM5 
CONECT      CM     4 N1   OM  1HM  2HM  
CONECT      OM     2 CM   CE1 
CONECT      CE1    4 OM   CE2 1HE1 2HE1 
CONECT      CE2    4 CE1  OE  1HE2 2HE2 
CONECT      OE     2 CE2  HOE 
CONECT      S'     2 C6   C1' 
CONECT      C1'    3 S'   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      HN3    1 N3  
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT      HOE    1 OE  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    HEF             37
HETNAM     HEF 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
FORMUL      HEF    C14 H16 N2 O4 S1

RESIDUE   HEG     75
CONECT     MG      4 N A  N B  N C  N D 
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      N A    3MG    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3MG    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3MG    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3MG    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    HEG             75
HETNAM     HEG PROTOPORPHYRIN IX CONTAINING MG
FORMUL      HEG    C34 H32 N4 O4 MG1

RESIDUE   HEH    106
CONECT     C12B    3 O1   C4A C12A 
CONECT      O1     2C12B  C2  
CONECT      C2     3 O1   C3   C14 
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   O4   C4A 
CONECT      O4     1 C4  
CONECT      C4A    3C12B  C4   C5  
CONECT      C5     3 C4A  C13  C6  
CONECT      C13    4 C5  1HMA 2HMA 3HMA 
CONECT      C6     3 C5   H6   C6A 
CONECT      C6A    3 C6   C7  C12A 
CONECT      C7     3 C6A  O7C  C7A 
CONECT      O7C    1 C7  
CONECT      C7A    3 C7   C8  C11A 
CONECT      C8     3 C7A  C9   C6E 
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   C11  C6F 
CONECT      C11    3 C10 O11D C11A 
CONECT     O11D    2 C11 H11D 
CONECT     C11A    3 C7A  C11  C12 
CONECT     C12A    3C12B  C6A  C12 
CONECT      C12    3C11A C12A O12C 
CONECT     O12C    1 C12 
CONECT      C6E    4 C8  HE6*  O1E  C5E 
CONECT      O1E    2 C6E  C2E 
CONECT      C2E    4 O1E HE2* 1CEM  C3E 
CONECT     1CEM    4 C2E 1HM1 2HM1 3HM1 
CONECT      C3E    4 C2E HE3*  O3E  C4E 
CONECT      O3E    2 C3E  H3E 
CONECT      C4E    4 C3E HE4*  N4E  C5E 
CONECT      N4E    4 C4E  HNE 2CEG 3CEG 
CONECT     2CEG    4 N4E 1HG2 2HG2 3HG2 
CONECT     3CEG    4 N4E 1HG3 2HG3 3HG3 
CONECT      C5E    4 C6E  C4E  H5E HE5* 
CONECT      C6F    4 C10 HF6*  O1F  C5F 
CONECT      O1F    2 C6F  C2F 
CONECT      C2F    4 O1F HF2* CFM7  C3F 
CONECT     CFM7    4 C2F HM71 HM72 HM73 
CONECT      C3F    4 C2F HF3*  O3F  C4F 
CONECT      O3F    2 C3F  H3F 
CONECT      C4F    4 C3F  N4F CFM4  C5F 
CONECT      N4F    4 C4F  HNF 5CFK 6CKF 
CONECT     5CFK    4 N4F 1HK5 2HK5 3HK5 
CONECT     6CKF    4 N4F 1HK6 2HK6 3HK6 
CONECT     CFM4    4 C4F 1HM4 2HM4 3HM4 
CONECT      C5F    4 C6F  C4F  H5F HF5* 
CONECT      C14    4 C2   O14  C15  C16 
CONECT      O14    2 C14  C16 
CONECT      C15    4 C14 1HMB 2HMB 3HMB 
CONECT      C16    4 C14  O14  H16  C17 
CONECT      C17    4 C16  H17  O17  C18 
CONECT      O17    2 C17  C18 
CONECT      C18    4 C17  O17  H18  C19 
CONECT      C19    4 C18 1HMC 2HMC 3HMC 
CONECT      H3     1 C3  
CONECT     1HMA    1 C13 
CONECT     2HMA    1 C13 
CONECT     3HMA    1 C13 
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT     H11D    1O11D 
CONECT     HE6*    1 C6E 
CONECT     HE2*    1 C2E 
CONECT     1HM1    11CEM 
CONECT     2HM1    11CEM 
CONECT     3HM1    11CEM 
CONECT     HE3*    1 C3E 
CONECT      H3E    1 O3E 
CONECT     HE4*    1 C4E 
CONECT      HNE    1 N4E 
CONECT     1HG2    12CEG 
CONECT     2HG2    12CEG 
CONECT     3HG2    12CEG 
CONECT     1HG3    13CEG 
CONECT     2HG3    13CEG 
CONECT     3HG3    13CEG 
CONECT      H5E    1 C5E 
CONECT     HE5*    1 C5E 
CONECT     HF6*    1 C6F 
CONECT     HF2*    1 C2F 
CONECT     HM71    1CFM7 
CONECT     HM72    1CFM7 
CONECT     HM73    1CFM7 
CONECT     HF3*    1 C3F 
CONECT      H3F    1 O3F 
CONECT      HNF    1 N4F 
CONECT     1HK5    15CFK 
CONECT     2HK5    15CFK 
CONECT     3HK5    15CFK 
CONECT     1HK6    16CKF 
CONECT     2HK6    16CKF 
CONECT     3HK6    16CKF 
CONECT     1HM4    1CFM4 
CONECT     2HM4    1CFM4 
CONECT     3HM4    1CFM4 
CONECT      H5F    1 C5F 
CONECT     HF5*    1 C5F 
CONECT     1HMB    1 C15 
CONECT     2HMB    1 C15 
CONECT     3HMB    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1HMC    1 C19 
CONECT     2HMC    1 C19 
CONECT     3HMC    1 C19 
END
HET    HEH            106
HETNAM     HEH HEDAMYCIN
FORMUL      HEH    C41 H52 N2 O11 2+

RESIDUE   HEL     54
CONECT      S1     2 C2   C5  
CONECT      C2     4 S1   C24  C25  C3  
CONECT      C3     4 C2   N4   C26  H3  
CONECT      N4     3 C3   C7   C5  
CONECT      C5     4 S1   N4   H5   C6  
CONECT      C6     4 C5   C7   N8   H6  
CONECT      C7     3 N4   C6   O29 
CONECT      N8     3 C6   C9   HN8 
CONECT      C9     3 N8   C11  O10 
CONECT      O10    1 C9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14  N19  H15  C16 
CONECT      C16    3 C15  O17  O18 
CONECT      O17    1 C16 
CONECT      O18    1 C16 
CONECT      N19    3 C15  H19  C20 
CONECT      C20    3 N19  O21  C22 
CONECT      O21    1 C20 
CONECT      C22    4 C20 1H22 2H22  N23 
CONECT      N23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 C2  1H24 2H24 3H24 
CONECT      C25    4 C2  1H25 2H25 3H25 
CONECT      C26    3 C3   O27  O28 
CONECT      O27    1 C26 
CONECT      O28    1 C26 
CONECT      O29    1 C7  
CONECT      H19    1 N19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT     3H23    1 N23 
CONECT      H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN8    1 N8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H3     1 C3  
END
HET    HEL             54
HETNAM     HEL (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-
HETNAM   2 HEL OXOHEPTANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-
HETNAM   3 HEL AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE
FORMUL      HEL    C17 H25 N4 O7 S1

RESIDUE   HEM     75
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    HEM             75
HETSYN     HEM HEME
HETNAM     HEM PROTOPORPHYRIN IX CONTAINING FE
FORMUL      HEM    C34 H32 N4 O4 FE1

RESIDUE   HEN     45
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N4A 1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   HC6 
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    2 P   OHP1 
CONECT      OP2    1 P   
CONECT      OP3    2 P   OHP3 
CONECT      N4A    2 C4A  CAI 
CONECT      CAI    3 N4A  CBC  CBI 
CONECT      CBC    3 CAI  O2B  O3B 
CONECT      O2B    2 CBC OH2B 
CONECT      O3B    1 CBC 
CONECT      CBI    3 CAI  CGI CHBI 
CONECT      CGI    3 CBI  CEI CHGI 
CONECT      CEI    4 CGI  PG  1HCE CHCE 
CONECT      PG     4 CEI  OG1  OG2  OG3 
CONECT      OG1    2 PG  OHG1 
CONECT      OG2    2 PG  OHG2 
CONECT      OG3    1 PG  
xxCONECT     OHP1    1 OP1 
xxCONECT     OHP3    1 OP3 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      HC6    1 C6  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     OH2B    1 O2B 
CONECT     CHBI    1 CBI 
CONECT     CHGI    1 CGI 
CONECT     1HCE    1 CEI 
CONECT     CHCE    1 CEI 
xxCONECT     OHG1    1 OG1 
xxCONECT     OHG2    1 OG2 
END
HET    HEN             45
HETNAM     HEN 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 HEN YLMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID
FORMUL      HEN    C13 H18 N2 O10 P2

RESIDUE   HEO    117
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HA  2HA  3HA  
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  C11 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  H2D 
CONECT      C11    4 C3B  O11  C12  H11 
CONECT      O11    2 C11  HO1 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  C26 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C27 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  C25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C26    4 C15 1H26 2H26 3H26 
CONECT      C27    4 C19 1H27 2H27 3H27 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
CONECT      H11    1 C11 
CONECT      HO1    1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1HA     1 CMA 
CONECT     2HA     1 CMA 
CONECT     3HA     1 CMA 
END
HET    HEO            117
HETNAM     HEO HEME O
FORMUL      HEO    C49 H58 N4 O5 FE1

RESIDUE   HEP     45
CONECT      C1     4 C2   N1   P    H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     3 C7   C11  H6  
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  O3P 
CONECT      C12    3 C14  N1   O4  
CONECT      C13    4 C14  C15 1H13 2H13 
CONECT      C14    4 C12  C13 1H14 2H14 
CONECT      C15    3 C13  O5   O6  
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 C11  P   
CONECT      O4     1 C12 
CONECT      O5     1 C15 
CONECT      O6     2 C15  HO6 
CONECT      N1     3 C1   C12  HN1 
CONECT      P      4 C1   O1P  O2P  O3P 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
xxCONECT     2HOP    1 O2P 
xxCONECT      HO6    1 O6  
CONECT      HN1    1 N1  
END
HET    HEP             45
HETNAM     HEP PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE
FORMUL      HEP    C15 H22 N1 O6 P1

RESIDUE   HEQ     96
CONECT      C32    4 C1  1H32 2H32 3H32 
CONECT      C1     4 C32  C31  C2   C6  
CONECT      C31    4 C1  1H31 2H31 3H31 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   O3   C4  1HC3 
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     3 C4   C33  C6  
CONECT      C33    4 C5  1H33 2H33 3H33 
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 C6   C8  1HC7 
CONECT      C8     3 C7   C9  1HC8 
CONECT      C9     3 C8   C34  C10 
CONECT      C34    4 C9  1H34 2H34 3H34 
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C35  C14 
CONECT      C35    4 C13 1H35 2H35 3H35 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C36  C19 
CONECT      C36    4 C18 1H36 2H36 3H36 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C37  C23 
CONECT      C37    4 C22 1H37 2H37 3H37 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25 2H24 
CONECT      C25    3 C24  C26  C30 
CONECT      C26    3 C25  C38  C27 
CONECT      C38    4 C26 1H38 2H38 3H38 
CONECT      C27    3 C26  O27  C28 
CONECT      O27    1 C27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C25  C29  C40  C39 
CONECT      C40    4 C30 1H40 2H40 3H40 
CONECT      C39    4 C30 1H39 2H39 3H39 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     1HO3    1 O3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H19    1 C19 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H23    1 C23 
CONECT     2H24    1 C24 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
END
HET    HEQ             96
HETSYN     HEQ 3-HYDROXYECHINENONE
HETNAM     HEQ 3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7,
HETNAM   2 HEQ 12,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15, 17-
HETNAM   3 HEQ NONAENYL]-2,4,4-TRIMETHYL-CYCLOHEX-2-ENONE
FORMUL      HEQ    C40 H54 O2

RESIDUE   HES     77
CONECT     ZN      4 N A  N B  N C  N D 
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      N A    3ZN    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3ZN    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      N C    3ZN    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3ZN    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    HES             77
HETNAM     HES ZINC SUBSTITUTED HEME C
FORMUL      HES    C34 H34 N4 O4 ZN1

RESIDUE   HET     64
CONECT      N9A    3 C8A  C4A  C1A 
CONECT      C8A    3 N9A  N7A  H8A 
CONECT      N7A    2 C8A  C5A 
CONECT      C5A    3 N7A  C4A  C6A 
CONECT      C6A    3 C5A  N6A  N1A 
CONECT      N6A    3 C6A  CR1  H6A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  CS1 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT      C1A    4 N9A  CT0 1H1A 2H1A 
CONECT      CT0    4 C1A  CT1 1HT0 2HT0 
CONECT      CT1    3 CT0  CT6  CT2 
CONECT      CT2    3 CT1  CT3  HT2 
CONECT      CT3    3 CT2  CT4  HT3 
CONECT      CT4    3 CT3  CT5  HT4 
CONECT      CT5    3 CT4  CT6  OH  
CONECT      CT6    3 CT1  CT5  HT6 
CONECT      OH     2 CT5  HOH 
CONECT      CR1    3 N6A  CR6  CR2 
CONECT      CR2    3 CR1  CR3  HR2 
CONECT      CR3    3 CR2  CR4  HR3 
CONECT      CR4    3 CR3  PA   CR5 
CONECT      CR5    3 CR4  CR6  HR5 
CONECT      CR6    3 CR1  CR5  HR6 
CONECT      PA     4 CR4  CA2  CA3  OA1 
CONECT      OA1    1 PA  
CONECT      CA2    4 PA  1HA2 2HA2 3HA2 
CONECT      CA3    4 PA  1HA3 2HA3 3HA3 
CONECT      CS1    4 C2A  CS2  CS5  HS1 
CONECT      CS2    4 CS1  CS3 1HS2 2HS2 
CONECT      CS3    4 CS2  CS4 1HS3 2HS3 
CONECT      CS4    4 CS3  CS5 1HS4 2HS4 
CONECT      CS5    4 CS1  CS4 1HS5 2HS5 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     3HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     3HA3    1 CA3 
CONECT      HR5    1 CR5 
CONECT      HR6    1 CR6 
CONECT      H6A    1 N6A 
CONECT      H8A    1 C8A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     1HT0    1 CT0 
CONECT     2HT0    1 CT0 
CONECT      HT6    1 CT6 
CONECT      HOH    1 OH  
CONECT      HT4    1 CT4 
CONECT      HT3    1 CT3 
CONECT      HT2    1 CT2 
CONECT      HS1    1 CS1 
CONECT     1HS2    1 CS2 
CONECT     2HS2    1 CS2 
CONECT     1HS3    1 CS3 
CONECT     2HS3    1 CS3 
CONECT     1HS4    1 CS4 
CONECT     2HS4    1 CS4 
CONECT     1HS5    1 CS5 
CONECT     2HS5    1 CS5 
CONECT      HR2    1 CR2 
CONECT      HR3    1 CR3 
END
HET    HET             64
HETNAM     HET 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]
HETNAM   2 HET AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL
FORMUL      HET    C26 H30 N5 O2 P1

RESIDUE   HEU     40
CONECT      P      4 O2P  O1P  O5*  O3P 
CONECT      O2P    2 P   2HOP 
CONECT      O1P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C7   C4  
CONECT      C7     4 N3  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   O9  
CONECT      O9     2 C8   H9  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C3*    4 C4*  H3*  C2*  O3* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 O9  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3T    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    HEU             40
HETNAM     HEU 3-(2-HYDROXYETHYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      HEU    C11 H17 N2 O9 P1

RESIDUE   HEV     77
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    3 C2B  CM1  HMB 
CONECT      CM1    3 CMB 1HM1 2HM1 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    3 C2C  CM2  HMC 
CONECT      CM2    3 CMC 1HM2 2HM2 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT      HMB    1 CMB 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT      HMC    1 CMC 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    HEV             77
HETSYN     HEV 1,3-DEDIMETHYL-1,3-DIVINYL HEME
HETNAM     HEV 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-
HETNAM   2 HEV DIPROPIONIC ACID FERROUS COMPLEX
FORMUL      HEV    C36 H32 N4 O4 FE1

RESIDUE   HEX     20
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    HEX             20
HETNAM     HEX HEXANE
FORMUL      HEX    C6 H14

RESIDUE   HEY     47
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N4A 1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5  1H5A 2H5A  OP4 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P    HP2 
CONECT      OP3    2 P    HP3 
CONECT      N4A    3 C4A  CAI  H4A 
CONECT      CAI    3 N4A  CBC  CBI 
CONECT      CBC    3 CAI  O2B  O3B 
CONECT      O2B    2 CBC  H2B 
CONECT      O3B    1 CBC 
CONECT      CBI    3 CAI  HBI  CGI 
CONECT      CGI    4 CBI 1HGI 2HGI  CEI 
CONECT      CEI    4 CGI 1HEI 2HEI  PG  
CONECT      PG     4 CEI  OG1  OG2  OG3 
CONECT      OG1    1 PG  
CONECT      OG2    2 PG   HG2 
CONECT      OG3    2 PG   HG3 
xxCONECT      H2B    1 O2B 
CONECT      H4A    1 N4A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HO3    1 O3  
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      HP2    1 OP2 
xxCONECT      HP3    1 OP3 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HBI    1 CBI 
CONECT     1HGI    1 CGI 
CONECT     2HGI    1 CGI 
CONECT     1HEI    1 CEI 
CONECT     2HEI    1 CEI 
xxCONECT      HG2    1 OG2 
xxCONECT      HG3    1 OG3 
END
HET    HEY             47
HETNAM     HEY (2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]
HETNAM   2 HEY PYRIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID
FORMUL      HEY    C13 H20 N2 O10 P2

RESIDUE   HEZ     22
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    HEZ             22
HETNAM     HEZ HEXANE-1,6-DIOL
FORMUL      HEZ    C6 H14 O2

RESIDUE   HF1     29
CONECT      P1     4 O3   O1   O2   C1  
CONECT      O3     1 P1  
CONECT      O1     2 P1   HO1 
CONECT      O2     2 P1   HO2 
CONECT      C2     3 C4   C1   H2  
CONECT      C3     4 S1   C4  1H3  2H3  
CONECT      C9     3 C8   C10  H9  
CONECT      C8     3 C9   C7   S1  
CONECT      C7     3 C8   OH   C6  
CONECT      OH     2 C7   HO7 
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   C10  H5  
CONECT      C10    3 C9   C5   F   
CONECT      F      1 C10 
CONECT      S1     2 C3   C8  
CONECT      C4     4 C2   C3  1H4  2H4  
CONECT      C1     3 P1   C2   H1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO7    1 OH  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
END
HET    HF1             29
HETNAM     HF1 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID
FORMUL      HF1    C10 H12 O4 F1 P1 S1

RESIDUE   HF3     26
CONECT      OB3    21HB3 HFB  
CONECT      OB1    21HB1 HFB  
CONECT      OB2    21HB2 HFB  
CONECT     HFA     6 O00  O1   OAB  OAC  OA2  OA1 
CONECT      O00    3HFA  HFB  HFC  
CONECT      OAB    2HFA  HFB  
CONECT      OAC    2HFA  HFC  
CONECT      OA2    2HFA  1HA2 
CONECT      OA1    2HFA  1HA1 
CONECT     HFB     7 OB3  OB1  OB2  O00  OAB  O2   OBC 
CONECT      OBC    2HFB  HFC  
CONECT     HFC     6 O00  OAC  OBC  O3   OC1  OC2 
CONECT      OC1    2HFC  1HC1 
CONECT      OC2    2HFC  1HC2 
CONECT      P      4 O1   O2   O3   O4  
CONECT      O1     2HFA   P   
CONECT      O2     2HFB   P   
CONECT      O3     2HFC   P   
CONECT      O4     1 P   
CONECT     1HB3    1 OB3 
CONECT     1HB1    1 OB1 
CONECT     1HB2    1 OB2 
CONECT     1HA2    1 OA2 
CONECT     1HA1    1 OA1 
CONECT     1HC1    1 OC1 
CONECT     1HC2    1 OC2 
END
HET    HF3             26
HETNAM     HF3 SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3
FORMUL      HF3    H7 O15 HF3 P1

RESIDUE   HF5     38
CONECT      OBD    2HFD  HFB  
CONECT     HFA     6 OAB  OAC  OAE  OA1  O00  OAD 
CONECT      O00    3HFA  HFB  HFC  
CONECT      OAB    2HFA  HFB  
CONECT      OAC    2HFA  HFC  
CONECT      OAD    2HFA  HFD  
CONECT      OAE    2HFA  HFE  
CONECT      OA1    2HFA  1HA1 
CONECT     HFB     7 OBD  O00  OAB  OBC  OB1  OB2  OB3 
CONECT      OBC    2HFB  HFC  
CONECT      OB1    2HFB  1HB1 
CONECT      OB2    2HFB  1HB2 
CONECT      OB3    2HFB  1HB3 
CONECT     HFC     6 O00  OAC  OBC  OC1  OC2  OCD 
CONECT      OCD    2HFC  HFD  
CONECT      OC1    2HFC  1HC1 
CONECT      OC2    2HFC  1HC2 
CONECT     HFD     6 OBD  OAD  OCD  ODE  OD1  OD2 
CONECT      ODE    2HFD  HFE  
CONECT      OD1    2HFD  1HD1 
CONECT      OD2    2HFD  1HD2 
CONECT     HFE     6 OAE  ODE  OE1  OE2  OE3  OE4 
CONECT      OE1    2HFE  1HE1 
CONECT      OE2    2HFE  1HE2 
CONECT      OE3    2HFE  1HE3 
CONECT      OE4    2HFE  1HE4 
CONECT     1HA1    1 OA1 
CONECT     1HB1    1 OB1 
CONECT     1HB2    1 OB2 
CONECT     1HB3    1 OB3 
CONECT     1HC1    1 OC1 
CONECT     1HC2    1 OC2 
CONECT     1HD1    1 OD1 
CONECT     1HD2    1 OD2 
CONECT     1HE1    1 OE1 
CONECT     1HE2    1 OE2 
CONECT     1HE3    1 OE3 
CONECT     1HE4    1 OE4 
END
HET    HF5             38
HETNAM     HF5 HF OXO CLUSTER HF5
FORMUL      HF5    H12 O21 HF5

RESIDUE   HFA     22
CONECT      OA     2 HOA  CA  
CONECT      CA     4 OA   C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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      HOA    1 OA  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT      HXT    1 OXT 
END
HET    HFA             22
HETNAM     HFA ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID
FORMUL      HFA    C9 H10 O3

RESIDUE   HFL     27
CONECT      C1     3 C2   C6   O7  
CONECT      C2     3 C1   C3   O9  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C10 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   O8  
CONECT      O7     2 C1   H7  
CONECT      O8     2 C6   H8  
CONECT      O9     2 C2   C15 
CONECT      C10    3 C4   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    4 C11  O13  O14  H12 
CONECT      O13    2 C12  H13 
CONECT      O14    2 C12  H14 
CONECT      C15    4 O9  1H15 2H15 3H15 
CONECT      H13    1 O13 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H8     1 O8  
CONECT      H7     1 O7  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H14    1 O14 
CONECT      H12    1 C12 
END
HET    HFL             27
HETNAM     HFL 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL
FORMUL      HFL    C10 H12 O5

RESIDUE   HFM     73
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      N B    3FE    C1B  C4B 
CONECT      N C    3FE    C1C  C4C 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    2 C3B  OAB 
CONECT      OAB    2 CAB  HOB 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
CONECT      HOB    1 OAB 
END
HET    HFM             73
HETNAM     HFM 2-FORMYL-PROTOPORPHRYN IX
FORMUL      HFM    C33 H30 N4 O5 FE1

RESIDUE   HFP     53
CONECT      P      4 O1P  O2P  O3P  C1  
CONECT      O1P    1 P   
CONECT      O2P    2 P    HO2 
CONECT      O3P    2 P    HO3 
CONECT      C1     4 P    O1   C2   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C5   H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H8     1 C8  
CONECT      HO1    1 O1  
xxCONECT      HO2    1 O2P 
xxCONECT      HO3    1 O3P 
END
HET    HFP             53
HETNAM     HFP ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID
FORMUL      HFP    C15 H33 O4 P1

RESIDUE   HFS     38
CONECT      O1     2 C1   HO1 
CONECT      C1     3 O1   N1   C9  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   C6   S1  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C1   C4   C8  
CONECT      S1     4 C5   O2   O3   N2  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      N2     3 S1   C10  C14 
CONECT      C10    4 N2   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N3  1H12 2H12 
CONECT      N3     3 C12  C13  HN3 
CONECT      C13    4 N3   C14 1H13 2H13 
CONECT      C14    4 N2   C13 1H14 2H14 
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HN3    1 N3  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    HFS             38
HETSYN     HFS HYDROXYFASUDIL
HETNAM     HFS 1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
FORMUL      HFS    C14 H17 N3 O3 S1

RESIDUE   HFT     31
CONECT      F1     1 C7  
CONECT      C7     4 F1   C3   F2   F3  
CONECT      F2     1 C7  
CONECT      F3     1 C7  
CONECT      C3     3 C7   C4   C2  
CONECT      C2     3 C3   C1   H2  
CONECT      C4     3 C3   C5   N1  
CONECT      N1     3 C4   O2   O1  
CONECT      O2     1 N1  
CONECT      O1     1 N1  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C2   C6   N9  
CONECT      N9     3 C1   C10  HN9 
CONECT      C10    3 N9   C11  O10 
CONECT      O10    1 C10 
CONECT      C11    4 C10  C12  C13  O11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      O11    2 C11  H11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H11    1 O11 
CONECT      HN9    1 N9  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
END
HET    HFT             31
HETSYN     HFT 2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL)
HETSYN   2 HFT PHENYL)PROPANAMIDE; HYDROXYNIPHTHOLIDE
HETNAM     HFT HYDROXYFLUTAMIDE
FORMUL      HFT    C11 H11 N2 O4 F3

RESIDUE   HFV     49
CONECT      O20    1 C1  
CONECT      C1     3 O20  O19  C2  
CONECT      O19    2 C1   H19 
CONECT      C2     4 C1   N14  C3   H2  
CONECT      N14    3 C2  1H14 2H14 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C7  1H4C 2H4C 
CONECT      C7     4 C4   C10 1H7C 2H7C 
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 1H16 2H16 
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  F24  F25  F26 
CONECT      F24    1 C37 
CONECT      F25    1 C37 
CONECT      F26    1 C37 
CONECT      C33    4 C32  F21  F23  F22 
CONECT      F21    1 C33 
CONECT      F23    1 C33 
CONECT      F22    1 C33 
CONECT      H19    1 O19 
CONECT      H2     1 C2  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H29    1 N29 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
xxCONECT      H43    1 O43 
CONECT      H17    1 S17 
END
HET    HFV             49
HETNAM     HFV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3'
HETNAM   2 HFV ,3' -HEXAFLUOROVALINE
FORMUL      HFV    C14 H19 N3 O6 F6 S1

RESIDUE   HG       1
CONECT     HG      0
END
HET    HG               1
HETNAM     HG  MERCURY (II) ION
FORMUL      HG     HG1 2+

RESIDUE   HG2      3
CONECT     HG      2BR1  BR2  
CONECT     BR1     1HG   
CONECT     BR2     1HG   
END
HET    HG2              3
HETNAM     HG2 DIBROMOMERCURY
FORMUL      HG2    BR2 HG1

RESIDUE   HG9     60
CONECT      C9     4 C12 1H9  2H9   C1  
CONECT      C12    4 C9   C15 1H12 2H12 
CONECT      C15    4 C12  C18 1H15 2H15 
CONECT      C18    4 C15  C21 1H18 2H18 
CONECT      C21    4 C18  C24 1H21 2H21 
CONECT      C24    4 C21  C27 1H24 2H24 
CONECT      C27    4 C24  C30 1H27 2H27 
CONECT      C30    3 C27  N33  O34 
CONECT      N33    3 C30  C35  C36 
CONECT      O34    1 C30 
CONECT      C35    4 N33  C60 1H35 2H35 
CONECT      C36    4 N33 1H36 2H36  C37 
CONECT      C37    4 C36  H37  O47  C40 
CONECT      C40    4 C37  H40  O49  C41 
CONECT      C41    4 C40  H41  O51  C42 
CONECT      C42    4 C41  H42  O53  C43 
CONECT      C43    4 C42 1H43 2H43  O44 
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 1H60 2H60 
CONECT      O63    2 C60  H63 
CONECT      C1     4 C9  1H1  2H1  3H1  
CONECT      H63    1 O63 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H37    1 C37 
CONECT      H47    1 O47 
CONECT      H40    1 C40 
CONECT      H49    1 O49 
CONECT      H41    1 C41 
CONECT      H51    1 O51 
CONECT      H42    1 C42 
CONECT      H53    1 O53 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT      H44    1 O44 
END
HET    HG9             60
HETSYN     HG9 HG9A-9, NONANOYL-N-HYDROXYETHYLGLUCAMIDE
HETNAM     HG9 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL
FORMUL      HG9    C17 H35 N1 O7

RESIDUE   HGA     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  NE2 
CONECT      OE1    1 CD  
CONECT      NE2    3 CD   OZ2  HNE 
CONECT      OZ2    2 NE2  HOZ 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HNE    1 NE2 
CONECT      HOZ    1 OZ2 
xxCONECT      HXT    1 OXT 
END
HET    HGA             21
HETNAM     HGA GLUTAMINE HYDROXAMATE
FORMUL      HGA    C5 H10 N2 O4

RESIDUE   HGB     17
CONECT      C1     3 O1   O2   C2  
CONECT      C3     3 C5   C2   HC3 
CONECT      C5     3 C3   C7   HC5 
CONECT      C7     3 C5   C6  HG   
CONECT     HG      2 C7   O3  
CONECT      C6     3 C7   C4   HC6 
CONECT      C4     3 C6   C2   HC4 
CONECT      O1     2 C1  1HO1 
CONECT      O2     1 C1  
CONECT      O3     2HG   1HO3 
CONECT      C2     3 C1   C3   C4  
CONECT     1HO1    1 O1  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     1HO3    1 O3  
END
HET    HGB             17
HETNAM     HGB 4-(HYDROXYMERCURY)BENZOIC ACID
FORMUL      HGB    C7 H6 O3 HG1

RESIDUE   HGC      5
CONECT     HG      1 C1  
CONECT      C1     4HG    H1   H2   H3  
CONECT      H1     1 C1  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
END
HET    HGC              5
HETNAM     HGC METHYL MERCURY ION
FORMUL      HGC    C1 H3 HG1 1+

RESIDUE   HGI      3
CONECT     HG      2 I1   I2  
CONECT      I1     1HG   
CONECT      I2     1HG   
END
HET    HGI              3
HETSYN     HGI MERCURY DIIODIDE
HETNAM     HGI MERCURY (II) IODIDE
FORMUL      HGI    HG1 I2

RESIDUE   HGP    125
CONECT      O11    1 C11 
CONECT      C11    3 O11  C12  O3  
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      O3     2 C11  C3  
CONECT      C3     4 O3   C2  1H3  2H3  
CONECT      C2     4 C3   C1   O2   H2  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      O3P    2 C1   P   
CONECT      P      4 O3P  O1   O4   O5  
CONECT      O2     2 C2   C31 
CONECT      C31    3 O2   O31  C32 
CONECT      O31    1 C31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C42 1H40 2H40 
CONECT      C42    4 C40  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43  C9  1H44 2H44 
CONECT      O1     2 P    HO1 
CONECT      O4     1 P   
CONECT      O5     2 P    C4  
CONECT      C4     4 O5   C5  1H4  2H4  
CONECT      C5     4 C4   N1  1H5  2H5  
CONECT      N1     4 C5   C6   C7   C8  
CONECT      C6     4 N1  1H6  2H6  3H6  
CONECT      C7     4 N1  1H7  2H7  3H7  
CONECT      C8     4 N1  1H8  2H8  3H8  
CONECT      C9     4 C44 1H9  2H9  3H9  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      HO1    1 O1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    HGP            125
HETNAM     HGP (1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL)
HETNAM   2 HGP PHOSPHONYL CHOLINE
FORMUL      HGP    C38 H77 N1 O8 P1

RESIDUE   HGT     39
CONECT      O2     2 C10  HO2 
CONECT      C10    4 O2   C23  C2   H10 
CONECT      C23    4 C10  C25  H23  O4  
CONECT      O4     2 C23  HO4 
CONECT      C25    4 C23  C24  H25  N2  
CONECT      N2     3 C25 1HN2 2HN2 
CONECT      C2     4 C10  C26  H2   O1  
CONECT      C26    4 C2   O5  1H26 2H26 
CONECT      O5     2 C26  HO5 
CONECT      O1     2 C2   C24 
CONECT      C24    4 C25  O1   H24  N1  
CONECT      N1     3 C24  HN1  C22 
CONECT      C22    4 N1  1H22 2H22  C21 
CONECT      C21    4 C22 1H21 2H21  O3  
CONECT      O3     2 C21 SNN  
CONECT     SNN     4 O3   O36  O35  O34 
CONECT      O36    2SNN   H36 
CONECT      O35    2SNN   H35 
CONECT      O34    2SNN   H34 
CONECT      HO5    1 O5  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H2     1 C2  
CONECT      H24    1 C24 
CONECT      HN1    1 N1  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H36    1 O36 
CONECT      H35    1 O35 
CONECT      H34    1 O34 
CONECT      H25    1 C25 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H23    1 C23 
CONECT      HO4    1 O4  
CONECT      H10    1 C10 
CONECT      HO2    1 O2  
END
HET    HGT             39
HETNAM     HGT (2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIHYDROXY-6-
HETNAM   2 HGT (HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YLAMINO)ETHOXY)
HETNAM   3 HGT STANNANETRIOL
FORMUL      HGT    C8 H20 N2 O8 SN1

RESIDUE   HGU     10
CONECT      O      2 N    HO  
CONECT      N      3 O    C    HN  
CONECT      C      3 N    NH1  NH2 
CONECT      NH1    2 C    HN1 
CONECT      NH2    3 C   1HN2 2HN2 
CONECT      HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
CONECT      HN     1 N   
CONECT      HO     1 O   
END
HET    HGU             10
HETNAM     HGU N-HYDROXYGUANIDINE
FORMUL      HGU    C1 H5 N3 O1

RESIDUE   HGX    125
CONECT      O11    1 C11 
CONECT      C11    3 O11  O3   C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      O3     2 C11  C3  
CONECT      C3     4 O3   C2  1H3  2H3  
CONECT      C2     4 C3   C1   H2   O2  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      O3P    2 C1   P1  
CONECT      O2     2 C2   C31 
CONECT      C31    3 O2   O31  C32 
CONECT      O31    1 C31 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  C39 
CONECT      C39    4 C38 1H39 2H39  C40 
CONECT      C40    4 C39 1H40 2H40  C42 
CONECT      C42    4 C40 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43  C44 
CONECT      C44    4 C43 1H44 2H44  C45 
CONECT      C45    4 C44 1H45 2H45  C46 
CONECT      C46    4 C45 1H46 2H46  C47 
CONECT      C47    4 C46 1H47 2H47  C48 
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      O1     2 HO1  P1  
CONECT      P1     4 O3P  O1   O4   O5  
CONECT      O4     1 P1  
CONECT      O5     2 P1   C4  
CONECT      C4     4 O5  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   N1  
CONECT      N1     4 C5   C6   C7   C8  
CONECT      C6     4 N1  1H6  2H6  3H6  
CONECT      C7     4 N1  1H7  2H7  3H7  
CONECT      C8     4 N1  1H8  2H8  3H8  
CONECT      HO1    1 O1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    HGX            125
HETNAM     HGX 1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL
HETNAM   2 HGX CHOLINE
FORMUL      HGX    C38 H77 N1 O8 P1

RESIDUE   HH1     87
CONECT      O01    2 C02  C44 
CONECT      C02    3 O01  NP4  O03 
CONECT      O03    1 C02 
CONECT      NP4    3 C02  C05  HP4 
CONECT      C05    4 NP4  C06  C36  H05 
CONECT      C06    4 C05  C08  O07  H06 
CONECT      O07    2 C06  H07 
CONECT      C08    4 C06  C09 1H08 2H08 
CONECT      C09    4 C08  N29  C10  C17 
CONECT      C10    4 C09  C11 1H10 2H10 
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  C35  O18 
CONECT      O18    1 C17 
CONECT      C19    4 C20  C28  C35  H19 
CONECT      C20    4 C19  C22 1H20 2H20 
CONECT      C49    4 C1   C22 1H49 2H49 
CONECT      C22    4 C20  C49  C23  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 1H36 2H36 
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  C48  C45  H44 
CONECT      C45    4 C44  O46 1H45 2H45 
CONECT      O46    2 C45  C47 
CONECT      C47    4 O46  C48 1H47 2H47 
CONECT      C48    4 C44  C47 1H48 2H48 
CONECT      C1     3 C49  N1   O2  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      O2     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT      H22    1 C22 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H19    1 C19 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H30    1 C30 
CONECT      H29    1 N29 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT      H06    1 C06 
CONECT      H07    1 O07 
CONECT      H05    1 C05 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      HP4    1 NP4 
CONECT      H44    1 C44 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
END
HET    HH1             87
HETSYN     HH1 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-
HETSYN   2 HH1 (2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-
HETSYN   3 HH1 BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-
HETSYN   4 HH1 PHENYLBUTAN-2-YLCARBAMATE
HETNAM     HH1 (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-
HETNAM   2 HH1 (2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-
HETNAM   3 HH1 BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-
HETNAM   4 HH1 HYDROXYPROPYLCARBAMATE
FORMUL      HH1    C37 H41 N3 O6

RESIDUE   HH2     31
CONECT      N1     2 C2   C9  
CONECT      C2     3 N1   C3   C11 
CONECT      C3     3 C2   N4  1H3  
CONECT      N4     2 C3   C10 
CONECT      N5     2 C6   C10 
CONECT      C6     3 N5   N7   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     3 N7   C9   O8  
CONECT      O8     1 C8  
CONECT      C9     3 N1   C8   C10 
CONECT      C10    3 N4   N5   C9  
CONECT      C11    4 C2   O4  1H11 2H11 
CONECT      O4     2 C11  P1  
CONECT      P1     4 O4   O1P  O2P  O3P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1   P2  
CONECT      P2     4 O3P  O4P  O5P  O6P 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H3     1 C3  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HN7    1 N7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
xxCONECT     2HOP    1 O2P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    HH2             31
HETSYN     HH2 [PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
HETNAM     HH2 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE
FORMUL      HH2    C7 H9 N5 O8 P2

RESIDUE   HHA     20
CONECT      O1     2 HO1  C   
CONECT      C      3 O1   O2   C1  
CONECT      O2     1 C   
CONECT      C1     3 C    C6   C2  
CONECT      C6     3 C1   H6   C5  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   H4   C3  
CONECT      C3     4 C4   H3   O3'  C2  
CONECT      O3'    2 C3   H3' 
CONECT      C2     4 C1   C3   H2   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      HO1    1 O1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H3'    1 O3' 
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    HHA             20
HETNAM     HHA (2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID
FORMUL      HHA    C7 H9 N1 O3

RESIDUE   HHG     36
CONECT      O2P    2 P    H2P 
CONECT      P      4 O2P  O3P  O4P  O1P 
CONECT      O4P    1 P   
CONECT      O1P    2 P    H1P 
CONECT      O3P    2 P    C1  
CONECT      C1     4 O3P  C2  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   C4  
CONECT      C4     3 O3   C5   O1  
CONECT      O1     1 C4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      H2P    1 O2P 
xxCONECT      H1P    1 O1P 
END
HET    HHG             36
HETSYN     HHG 1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE
HETNAM     HHG (2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE
FORMUL      HHG    C9 H19 O7 P1

RESIDUE   HHK     30
CONECT      N      3 H    HN2  CA  
CONECT      CA     4 N    HA   CB   C   
CONECT      CB     4 CA  2HB  1HB   CG  
CONECT      CG     4 CB  2HG  1HG   CD  
CONECT      CD     4 CG  2HD  1HD   CE  
CONECT      CE     4 CD  2HE  3HE   CZ  
CONECT      CZ     4 CE  2HZ  1HZ   CT  
CONECT      CT     4 CZ  2HT  1HT   NH  
CONECT      NH     3 CT  1HH  2HH  
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     2HB     1 CB  
CONECT     1HB     1 CB  
CONECT     2HG     1 CG  
CONECT     1HG     1 CG  
CONECT     2HD     1 CD  
CONECT     1HD     1 CD  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     2HZ     1 CZ  
CONECT     1HZ     1 CZ  
CONECT     2HT     1 CT  
CONECT     1HT     1 CT  
CONECT     1HH     1 NH  
CONECT     2HH     1 NH  
xxCONECT      HXT    1 OXT 
END
HET    HHK             30
HETNAM     HHK (2S)-2,8-DIAMINOOCTANOIC ACID
FORMUL      HHK    C8 H18 N2 O2

RESIDUE   HHO     33
CONECT      N      3 C    C1   HN  
CONECT      C      4 N    O   1H   2H   
CONECT      O      2 C    HO  
CONECT      C1     4 N    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   O8  1H8  2H8  
CONECT      O8     2 C8   HO8 
CONECT      HN     1 N   
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HO     1 O   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO8    1 O8  
END
HET    HHO             33
HETNAM     HHO 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE
FORMUL      HHO    C9 H21 N1 O2

RESIDUE   HHP     23
CONECT      C7     4 N8   C6  1H7  2H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   N1   C10 
CONECT      N1     2 C9   C2  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C10    3 C9   C4   N5  
CONECT      C4     3 C10  N3   O4  
CONECT      N3     3 C2   C4   HN3 
CONECT      O4     1 C4  
CONECT      N5     2 C10  C6  
CONECT      C6     3 C7   N5   C6A 
CONECT      C6A    4 C6   O6A 1H6A 2H6A 
CONECT      O6A    2 C6A  HO6 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      HO6    1 O6A 
END
HET    HHP             23
HETNAM     HHP 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN
FORMUL      HHP    C7 H9 N5 O2

RESIDUE   HHR     21
CONECT      C7     3 N8   C6  1H7  
CONECT      N8     2 C7   C9  
CONECT      C9     3 N8   N1   C10 
CONECT      N1     2 C9   C2  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C10    3 C9   C4   N5  
CONECT      C4     3 C10  N3   O4  
CONECT      N3     3 C2   C4   HN3 
CONECT      O4     1 C4  
CONECT      N5     2 C10  C6  
CONECT      C6     3 C7   N5   C6A 
CONECT      C6A    4 C6   O6A 1H6A 2H6A 
CONECT      O6A    2 C6A  HO6 
CONECT     1H7     1 C7  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      HO6    1 O6A 
END
HET    HHR             21
HETNAM     HHR 6-HYDROXYMETHYLPTERIN
FORMUL      HHR    C7 H7 N5 O2

RESIDUE   HI5     46
CONECT      P      5 O2P  O3P  O4P  O5P  O1P 
CONECT      O1P    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    C1  
CONECT      O4P    2 P    H4P 
CONECT      O5P    2 P    H5P 
CONECT      C1     4 O3P  C2  1H1C 2H1C 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  1H3C 2H3C 
CONECT      O3     3 C3   C11  H3  
CONECT      C11    3 O3   O11  C12 
CONECT      O11    1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      O2     3 C2   C31  HA  
CONECT      C31    3 O2   C32  O31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      O31    1 C31 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H2     1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      HA     1 O2  
CONECT      H3     1 O3  
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
xxCONECT      H4P    1 O4P 
xxCONECT      H5P    1 O5P 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    HI5             46
HETNAM     HI5 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]
HETNAM   2 HI5 METHYL}ETHYL BUTYRATE
FORMUL      HI5    C11 H25 O9 P1

RESIDUE   HI6     37
CONECT      O3     1 C14 
CONECT      C14    3 O3   N4   C11 
CONECT      N4     3 C14 1HN4 2HN4 
CONECT      C11    3 C14  C12  C10 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  N3   H9  
CONECT      N3     3 C9   C13  C8  
CONECT      C13    3 N3   C12  H13 
CONECT      C12    3 C11  C13  H12 
CONECT      C8     4 N3   O2  1H8  2H8  
CONECT      O2     2 C8   C7  
CONECT      C7     4 O2   N2  1H7  2H7  
CONECT      N2     3 C7   C6   C2  
CONECT      C2     3 N2   C3   C1  
CONECT      C1     3 C2   N1   H1  
CONECT      N1     2 C1   O1  
CONECT      O1     2 N1   HO1 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N2   C5   H6  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
END
HET    HI6             37
HETSYN     HI6 1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)
HETSYN   2 HI6 -PYRIDINIUM DIMETHYLETHER
HETNAM     HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]
HETNAM   2 HI6 PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM
FORMUL      HI6    C14 H16 N4 O3 2+

RESIDUE   HIA     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HBC 2HBC 
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    NXT 
CONECT      O      1 C   
CONECT      NXT    3 C   1HXT 2HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HD1    1 ND1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT     1HXT    1 NXT 
CONECT     2HXT    1 NXT 
END
HET    HIA             21
HETSYN     HIA L-HISTIDINAMIDE
HETNAM     HIA L-HISTIDINE AMIDE
FORMUL      HIA    C6 H10 N4 O1

RESIDUE   HIB     27
CONECT      C1     3 C2   C6   I1  
CONECT      C2     3 C1   C3   O2  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C1   C5   C8  
CONECT      C7     3 C5   O7   O8  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 O3  1H9  2H9  3H9  
CONECT      CX     4 O4  1HX  2HX  3HX  
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   C9  
CONECT      O4     2 C4   CX  
CONECT      O7     1 C7  
CONECT      O8     2 C7   HO8 
CONECT      I1     1 C1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1HX     1 CX  
CONECT     2HX     1 CX  
CONECT     3HX     1 CX  
CONECT      HO2    1 O2  
xxCONECT      HO8    1 O8  
END
HET    HIB             27
HETNAM     HIB 4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID
FORMUL      HIB    C10 H11 O5 I1

RESIDUE   HIC     23
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  1HB  2HB  
CONECT      CG     3 CB   ND1  CD2 
CONECT      ND1    2 CG   CE1 
CONECT      CD2    3 CG   NE2  HD2 
CONECT      CE1    3 ND1  NE2  HE1 
CONECT      NE2    3 CD2  CE1  CZ  
CONECT      CZ     4 NE2 1HZ  2HZ  3HZ  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT     3HZ     1 CZ  
xxCONECT      HXT    1 OXT 
END
HET    HIC             23
HETNAM     HIC 4-METHYL-HISTIDINE
FORMUL      HIC    C7 H11 N3 O2

RESIDUE   HIF     80
CONECT     FE      4 N A  N B  N C  N D 
CONECT      N A    3FE    C1A  C4A 
CONECT      N B    3FE    C1B  C4B 
CONECT      N C    3FE    C1C  C4C 
CONECT      N D    3FE    C4D  C1D 
CONECT      C1A    3 N A  CHA  C2A 
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      C4D    3 N D  CHA  C3D 
CONECT      C1B    3 N B  CHB  C2B 
CONECT      CHB    3 C1B  C4A  HHB 
CONECT      C4A    3 N A  CHB  C3A 
CONECT      C1C    3 N C  CHC  C2C 
CONECT      CHC    3 C1C  C4B  HHC 
CONECT      C4B    3 N B  CHC  C3B 
CONECT      C1D    3 N D  CHD  C2D 
CONECT      CHD    3 C1D  C4C  HHD 
CONECT      C4C    3 N C  CHD  C3C 
CONECT      C2A    3 C1A  CAA  C3A 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      C3A    3 C4A  C2A  CMA 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
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 1HMB 2HMB 3HMB 
CONECT      C3B    3 C4B  C2B  CAB 
CONECT      CAB    4 C3B  CBB 1HAB 2HAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      C2C    4 C1C  CAC  CIF  C3C 
CONECT      CAC    4 C2C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      CIF    4 C2C 1HIF 2HIF 3HIF 
CONECT      C3C    3 C4C  C2C  OMC 
CONECT      OMC    1 C3C 
CONECT      C2D    3 C1D  CMD  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      C3D    3 C4D  C2D  CAD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
CONECT     1HIF    1 CIF 
CONECT     2HIF    1 CIF 
CONECT     3HIF    1 CIF 
END
HET    HIF             80
HETSYN     HIF FE-MESOPONE; (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO
HETSYN   2 HIF -PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III)
HETNAM     HIF FE(III)-(4-MESOPORPHYRINONE)
FORMUL      HIF    C34 H36 N4 O5 FE1 1+

RESIDUE   HII     21
CONECT      C      3 CA   O    H   
CONECT      O      1 C   
CONECT      CA     4 C    CB   CN   HA  
CONECT      CN     4 CA  1HN  2HN  3HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  ND1 
CONECT      CD2    3 CG   SE2  HD2 
CONECT      SE2    2 CD2  CE1 
CONECT      CE1    3 SE2  ND1  NZ  
CONECT      ND1    2 CG   CE1 
CONECT      NZ     3 CE1 1HNZ 2HNZ 
CONECT      H      1 C   
CONECT      HA     1 CA  
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT     1HNZ    1 NZ  
CONECT     2HNZ    1 NZ  
END
HET    HII             21
HETNAM     HII 2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL
FORMUL      HII    C7 H10 N2 O1 S1

RESIDUE   HIN     43
CONECT      C1     4 C2  CL   1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     4 C3   N5   C12  H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     3 N5   C7   O6  
CONECT      C7     4 C6   N8   C11  H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   C10  O9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C7  1H11 2H11 3H11 
CONECT      C12    4 C4   C1' 1H12 2H12 
CONECT      C1'    3 C12  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      O3     1 C3  
CONECT      O6     1 C6  
CONECT      O9     1 C9  
CONECT     CL      1 C1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    HIN             43
HETNAM     HIN (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-
HETNAM   2 HIN CHLOROETHYLKETONE
FORMUL      HIN    C16 H21 N2 O3 CL1

RESIDUE   HIO     19
CONECT      C1     3 C2   O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   H12 
CONECT      C2     3 C1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   O3  
CONECT      O3     2 N3   HO3 
CONECT      C4     4 N3   C41  C42  H4  
CONECT      C41    4 C4  1H41 2H41 3H41 
CONECT      C42    4 C4  1H42 2H42 3H42 
xxCONECT      H12    1 O12 
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
END
HET    HIO             19
HETNAM     HIO N-HYDROXY-N-ISOPROPYLOXAMIC ACID
FORMUL      HIO    C5 H9 N1 O4

RESIDUE   HIP     26
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  ND1 
CONECT      CD2    3 CG   NE2  HD2 
CONECT      NE2    3 CD2  CE1  HE2 
CONECT      CE1    3 NE2  ND1  HE1 
CONECT      ND1    3 CG   CE1  P   
CONECT      P      4 ND1  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 NE2 
CONECT      HE1    1 CE1 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT      HXT    1 OXT 
END
HET    HIP             26
HETNAM     HIP ND1-PHOSPHONOHISTIDINE
FORMUL      HIP    C6 H11 N3 O5 P1 1+

RESIDUE   HIQ     33
CONECT      N      31HN  2HN   CA  
CONECT      CA     4 N    HA   CB   C   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
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  C2  
CONECT      O1     2 C1   H1  
CONECT      O2     2 C2   H2  
CONECT      O3     2 C3   H3  
CONECT      C1     4 O1   C2  1H1C 2H1C 
CONECT      C2     4 NE2  O2   C1   C3  
CONECT      C3     4 O3   C2  1H3C 2H3C 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      H1     1 O1  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H3     1 O3  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H2     1 O2  
CONECT      HD1    1 ND1 
xxCONECT      HXT    1 OXT 
END
HET    HIQ             33
HETNAM     HIQ 1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE
FORMUL      HIQ    C9 H16 N3 O5

RESIDUE   HIS     21
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  1HB  2HB  
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      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 ND1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 NE2 
xxCONECT      HXT    1 OXT 
END
HET    HIS             21
HETNAM     HIS HISTIDINE
FORMUL      HIS    C6 H10 N3 O2 1+

RESIDUE   HIT     26
CONECT      CA1    4 HA1  C13  C3   O25 
CONECT      C3     4 CA1  H3   C5   C9  
CONECT      C5     4 C3  1H5  2H5  3H5  
CONECT      C9     4 C3  1H9  2H9  3H9  
CONECT      C13    3 CA1  O14  CA2 
CONECT      O14    1 C13 
CONECT      CA2    4 C13  HA2  C21  C17 
CONECT      C17    4 CA2 1H17 2H17 3H17 
CONECT      C21    3 CA2  O1   O22 
CONECT      O22    2 C21  H22 
CONECT      O1     1 C21 
CONECT      O25    2 CA1  HO2 
CONECT      HA1    1 CA1 
CONECT      HA2    1 CA2 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HO2    1 O25 
xxCONECT      H22    1 O22 
END
HET    HIT             26
HETNAM     HIT 2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID
FORMUL      HIT    C8 H14 O4

RESIDUE   HLE     28
CONECT      N      3 C2   OH   HN  
CONECT      OH     2 N    HO  
CONECT      CA     4 C1   C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    H   
CONECT      O      1 C   
CONECT      C1     4 CA   C2   O3   H1  
CONECT      O3     2 C1   HO3 
CONECT      C2     3 N    C1   O2  
CONECT      O2     1 C2  
CONECT      HN     1 N   
CONECT      HO     1 OH  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      H      1 C   
CONECT      H1     1 C1  
CONECT      HO3    1 O3  
END
HET    HLE             28
HETNAM     HLE 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE
FORMUL      HLE    C8 H15 N1 O4

RESIDUE   HLT      8
CONECT      F1     1 C2  
CONECT      C2     4 F1   F2   F3   C1  
CONECT      F2     1 C2  
CONECT      F3     1 C2  
CONECT      C1     4 C2  BR   CL    HC1 
CONECT     BR      1 C1  
CONECT     CL      1 C1  
CONECT      HC1    1 C1  
END
HET    HLT              8
HETNAM     HLT 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE
FORMUL      HLT    C2 H1 BR1 CL1 F3

RESIDUE   HLU     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA   HB   OH   CG  
CONECT      CG     4 CB   HG   CD1  CD2 
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OH     2 CB   HO  
CONECT      OXT    2 C    HXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HB     1 CB  
CONECT      HO     1 OH  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HXT    1 OXT 
END
HET    HLU             23
HETNAM     HLU BETA-HYDROXYLEUCINE
FORMUL      HLU    C6 H13 N1 O3

RESIDUE   HM2     40
CONECT      N1     2 C5   C1  
CONECT      N2     2 C7   C6  
CONECT      N3     2 C6   C8  
CONECT      N4     3 HN4  C7   C10 
CONECT      C1     3 N1   H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 N1   C4   C6  
CONECT      C6     3 N2   N3   C5  
CONECT      C7     3 N2   N4   C9  
CONECT      C8     3 N3   C9   C18 
CONECT      C9     3 C7   C8  CL1  
CONECT      C10    4 N4  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    3 C11  C17  C13 
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 C8  1H18 2H18 3H18 
CONECT     CL1     1 C9  
CONECT      HN4    1 N4  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
END
HET    HM2             40
HETNAM     HM2 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-
HETNAM   2 HM2 YLPYRIMIDIN-4-AMINE
FORMUL      HM2    C18 H17 N4 CL1

RESIDUE   HM4     38
CONECT      S      2 C1   C3  
CONECT      N1     2 C2   C3  
CONECT      N2     3 C3   C4   HN2 
CONECT      N3     2 C6   C5  
CONECT      N4     3 C9   C10  HN4 
CONECT      C1     3 S    C2   H1  
CONECT      C2     3 N1   C1   H2  
CONECT      C3     3 S    N1   N2  
CONECT      C4     3 N2   C5   O1  
CONECT      C5     3 N3   C4   C9  
CONECT      C6     3 N3   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 N4   C5   C8  
CONECT      C10    3 N4   O3   O2  
CONECT      C11    4 O3   C12  C13  C14 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      O1     1 C4  
CONECT      O2     1 C10 
CONECT      O3     2 C10  C11 
CONECT      HN2    1 N2  
CONECT      HN4    1 N4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    HM4             38
HETNAM     HM4 TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN
HETNAM   2 HM4 -3-YL}CARBAMATE
FORMUL      HM4    C14 H16 N4 O3 S1

RESIDUE   HM5     37
CONECT      S      2 C3   C1  
CONECT      N1     2 C3   C2  
CONECT      N2     3 C4   C3   HN2 
CONECT      N3     2 C6   C5  
CONECT      N4     3 C9   C10  HN4 
CONECT      C1     3 S    C2   H1  
CONECT      C2     3 N1   C1   H2  
CONECT      C3     3 S    N1   N2  
CONECT      C4     3 N2   C5   O1  
CONECT      C5     3 N3   C4   C9  
CONECT      C6     3 N3   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 N4   C5   C8  
CONECT      C10    3 N4   O2   C11 
CONECT      C11    4 C10  C13  C12  C14 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      O1     1 C4  
CONECT      O2     1 C10 
CONECT      HN2    1 N2  
CONECT      HN4    1 N4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    HM5             37
HETNAM     HM5 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-
HETNAM   2 HM5 YLPYRIDINE-2-CARBOXAMIDE
FORMUL      HM5    C14 H16 N4 O2 S1

RESIDUE   HMA     15
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      N2     3 C    HN2  OH  
CONECT      OH     2 N2   HO  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT      HN2    1 N2  
CONECT      HO     1 OH  
END
HET    HMA             15
HETNAM     HMA HYDROXYAMINOALANINE
FORMUL      HMA    C3 H8 N2 O2

RESIDUE   HMB     18
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   OD1  OD2  HG  
CONECT      CE     4 OD2 1HE  2HE  3HE  
CONECT      C      3 CA   O    H1  
CONECT      OD1    2 CG   HD1 
CONECT      OD2    2 CG   CE  
CONECT      O      1 C   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT      H1     1 C   
CONECT      HD1    1 OD1 
END
HET    HMB             18
HETNAM     HMB 4-HYDROXY-4-METHOXYBUTANAL
FORMUL      HMB    C5 H10 O3

RESIDUE   HMC     24
CONECT      C1     4 C2   C6   O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C5   O7  1H7  2H7  
CONECT      O7     2 C7   HO7 
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      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO7    1 O7  
END
HET    HMC             24
HETNAM     HMC 5-HYDROXYMETHYL-CHONDURITOL
FORMUL      HMC    C7 H12 O5

RESIDUE   HMD     29
CONECT     BR1     1 C1  
CONECT      O1     1 C5  
CONECT      O2     1 C10 
CONECT      N1     2 C1   C4  
CONECT      N2     3 C5   C6   HN2 
CONECT      N3     2 C10  C11 
CONECT      N4     2 C9   C11 
CONECT      N5     3 C11 1HN5 2HN5 
CONECT      C1     3BR1   N1   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C2   C4   C8   H3  
CONECT      C4     3 N1   C3   C5  
CONECT      C5     3 O1   N2   C4  
CONECT      C6     4 N2   C7   H61  H62 
CONECT      C7     4 C6   C8   H71  H72 
CONECT      C8     4 C3   C7   C9   H8  
CONECT      C9     3 N4   C8   C10 
CONECT      C10    3 O2   N3   C9  
CONECT      C11    3 N3   N4   N5  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      H71    1 C7  
CONECT      H72    1 C7  
CONECT      H61    1 C6  
CONECT      H62    1 C6  
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H8     1 C8  
END
HET    HMD             29
HETSYN     HMD HYMENIALDISINE
HETNAM     HMD 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-
HETNAM   2 HMD TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE
FORMUL      HMD    C11 H10 N5 O2 BR1

RESIDUE   HME     79
CONECT     FE      4 N D  N B  N A  N C 
CONECT      N C    3FE    C4C  C1C 
CONECT      N B    3FE    C4B  C1B 
CONECT      N A    3FE    C4A  C1A 
CONECT      N D    3FE    C1D  C4D 
CONECT      C4C    3 N C  CHC  C3C 
CONECT      C3C    3 C4C  CAC  C2C 
CONECT      C2C    3 C3C  CMC  C1C 
CONECT      C1C    3 N C  C2C  C4B 
CONECT      C4B    3 N B  C1C  C3B 
CONECT      C3B    3 C4B  C2B  CMB 
CONECT      C2B    3 C3B  CAB  C1B 
CONECT      C1B    3 N B  C2B  CHB 
CONECT      CHB    3 C1B  CHA  HHB 
CONECT      CHA    3 CHB  C4A  HHA 
CONECT      C4A    3 N A  CHA  C3A 
CONECT      C3A    3 C4A  C2A  CMA 
CONECT      C2A    3 C3A  C1A  CAA 
CONECT      C1A    3 N A  C2A  C4D 
CONECT      C4D    3 N D  C1A  C3D 
CONECT      C3D    3 C4D  CAD  C2D 
CONECT      C2D    3 C3D  CMD  C1D 
CONECT      C1D    3 N D  C2D  CHD 
CONECT      CHD    3 C1D  CHC  HHD 
CONECT      CHC    3 C4C  CHD  HHC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CMB    4 C3B 1HMB 2HMB 3HMB 
CONECT      CAB    4 C2B  CBB 1HAB 2HAB 
CONECT      CBB    4 CAB 1HBB 2HBB 3HBB 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    2 CGA  H1A 
CONECT      O2A    1 CGA 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    2 CGD  H1D 
CONECT      O2D    1 CGD 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HHB    1 CHB 
CONECT      HHA    1 CHA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H1A    1 O1A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H1D    1 O1D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
END
HET    HME             79
HETNAM     HME PORPHYCENE CONTAINING FE
FORMUL      HME    C34 H36 N4 O4 FE1

RESIDUE   HMF     26
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   C1  1HG  2HG  
CONECT      C1     3 CG   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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
END
HET    HMF             26
HETSYN     HMF PHENYL BETA-HOMOALANINE
HETNAM     HMF 2-AMINO-4-PHENYL-BUTYRIC ACID
FORMUL      HMF    C10 H13 N1 O2

RESIDUE   HMG     97
CONECT      P2A    4 O5A  O4A  O3A  O6A 
CONECT      O5A    1 P2A 
CONECT      O4A    1 P2A 
CONECT      O3A    2 P2A  P1A 
CONECT      O6A    2 P2A C12P 
CONECT      P1A    4 O3A  O1A  O2A O5*A 
CONECT      O1A    1 P1A 
CONECT      O2A    1 P1A 
CONECT     O5*A    2 P1A C5*A 
CONECT     C5*A    4O5*A C4*A 1H5* 2H5* 
CONECT     C4*A    4C5*A O4*A C3*A H4*A 
CONECT     O4*A    2C4*A C1*A 
CONECT     C3*A    4C4*A O3*A C2*A H3*A 
CONECT     O3*A    2C3*A P3*A 
CONECT     C2*A    4C3*A O2*A C1*A  H2* 
CONECT     O2*A    2C2*A H2*A 
CONECT     C1*A    4O4*A C2*A  N9A H1*A 
CONECT     P3*A    4O3*A  O7A  O8A  O9A 
CONECT      O7A    1P3*A 
CONECT      O8A    1P3*A 
CONECT      O9A    1P3*A 
CONECT      N9A    3C1*A  C4A  C8A 
CONECT      C4A    3 N9A  N3A  C5A 
CONECT      N3A    2 C4A  C2A 
CONECT      C2A    3 N3A  N1A 1H2A 
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 1H8A 
CONECT      N6A    3 C6A H61A H62A 
CONECT     C11P    4C12P C13P C14P C10P 
CONECT     C12P    4 O6A C11P 1H12 2H12 
CONECT     C13P    4C11P 1H13 2H13 3H13 
CONECT     C14P    4C11P 1H14 2H14 3H14 
CONECT     C10P    4C11P O10P  C9P 1H10 
CONECT     O10P    2C10P  H10 
CONECT      C9P    3C10P  O9P  N8P 
CONECT      O9P    1 C9P 
CONECT      N8P    3 C9P  H8   C7P 
CONECT      C7P    4 N8P  C6P 1H7P 2H7P 
CONECT      C6P    4 C7P  C5P 1H6P 2H6P 
CONECT      C5P    3 C6P  O5P  N4P 
CONECT      O5P    1 C5P 
CONECT      N4P    3 C5P  H4   C3P 
CONECT      C3P    4 N4P  C2P 1H3P 2H3P 
CONECT      C2P    4 C3P  S1P 1H2P 2H2P 
CONECT      S1P    2 C2P  C1  
CONECT      C1     3 S1P  O2   C2  
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O7   C4   C6  
CONECT      O7     2 C3   HX  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   O3   O4  
CONECT      O3     1 C5  
CONECT      O4     1 C5  
CONECT      C6     4 C3  1H6  2H6  3H6  
CONECT     H2*A    1O2*A 
CONECT     H61A    1 N6A 
CONECT     H62A    1 N6A 
CONECT      H10    1O10P 
CONECT      H8     1 N8P 
CONECT      H4     1 N4P 
CONECT      HX     1 O7  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H2P    1 C2P 
CONECT     2H2P    1 C2P 
CONECT     1H3P    1 C3P 
CONECT     2H3P    1 C3P 
CONECT     1H6P    1 C6P 
CONECT     2H6P    1 C6P 
CONECT     1H7P    1 C7P 
CONECT     2H7P    1 C7P 
CONECT     1H10    1C10P 
CONECT     1H13    1C13P 
CONECT     2H13    1C13P 
CONECT     3H13    1C13P 
CONECT     1H14    1C14P 
CONECT     2H14    1C14P 
CONECT     3H14    1C14P 
CONECT     1H12    1C12P 
CONECT     2H12    1C12P 
CONECT     1H5*    1C5*A 
CONECT     2H5*    1C5*A 
CONECT     H4*A    1C4*A 
CONECT     H3*A    1C3*A 
CONECT      H2*    1C2*A 
CONECT     H1*A    1C1*A 
CONECT     1H2A    1 C2A 
CONECT     1H8A    1 C8A 
END
HET    HMG             97
HETSYN     HMG (S)-HMG-COA
HETNAM     HMG 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A
FORMUL      HMG    C27 H39 N7 O20 P3 S1 5-

RESIDUE   HMH     19
CONECT      CM2    4 C2A 1HCM 2HCM 3HCM 
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 1HN4 2HN4 
CONECT      C5A    3 C4A  C6A  C7A 
CONECT      C6A    3 N1A  C5A  HC6 
CONECT      C7A    4 C5A  O1  1HC7 2HC7 
CONECT      O1     2 C7A  HO1 
CONECT      HO1    1 O1  
CONECT     1HC7    1 C7A 
CONECT     2HC7    1 C7A 
CONECT      HC6    1 C6A 
CONECT     1HN4    1 N4A 
CONECT     2HN4    1 N4A 
CONECT     1HCM    1 CM2 
CONECT     2HCM    1 CM2 
CONECT     3HCM    1 CM2 
END
HET    HMH             19
HETNAM     HMH 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE
FORMUL      HMH    C6 H9 N3 O1

RESIDUE   HMI     25
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  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT      HOH    1 OH  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HXT    1 OXT 
END
HET    HMI             25
HETNAM     HMI 2-HYDROXYCARBAMOYL-4-METHYL-PENTANOIC ACID
FORMUL      HMI    C7 H13 N1 O4

RESIDUE   HMK     34
CONECT      C1     4 O1   C5  1H1  2H1  
CONECT      O1     2 C1   C2  
CONECT      C2     3 O1   C3   C6  
CONECT      C3     3 C2   C9   C4  
CONECT      C4     4 C3   O2   C5   H4  
CONECT      C5     4 C1   C4   O5   C11 
CONECT      C6     3 C2   C7   H6  
CONECT      C7     3 C6   O6   C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C3   C8   H9  
CONECT      O2     2 C4   C10 
CONECT      O5     2 C5   HO5 
CONECT      O6     2 C7   HO6 
CONECT      C10    3 O2   C12  C11 
CONECT      C11    3 C5   C10  C15 
CONECT      C12    3 C10  C13  H12 
CONECT      C13    3 C12  C14  O3  
CONECT      C14    3 C13  C15  O4  
CONECT      C15    3 C11  C14  H15 
CONECT      O3     2 C13  C16 
CONECT      C16    4 O3   O4  1H16 2H16 
CONECT      O4     2 C14  C16 
CONECT      HO6    1 O6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO5    1 O5  
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H12    1 C12 
CONECT      H4     1 C4  
CONECT      H6     1 C6  
END
HET    HMK             34
HETNAM     HMK (6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]
HETNAM   2 HMK CHROMENE-3,6A(12AH)-DIOL
FORMUL      HMK    C16 H12 O6

RESIDUE   HMM     25
CONECT      C31    4 N07 1H31 2H31 3H31 
CONECT      N07    3 C31  C08  C12 
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 1H14 2H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    4 N11  C16  C18 1H17 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      O19    2 C18 HO19 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     HO19    1 O19 
END
HET    HMM             25
HETNAM     HMM 5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]
HETNAM   2 HMM TRIAZOLO[1,2-A]PYRIDAZINE-1,3-DIONE
FORMUL      HMM    C8 H11 N3 O3

RESIDUE   HMN     42
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  HO1B 
CONECT      C2     4 C1   O2   C3   HC2 
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   O4   C5   HC4 
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   N2   C6   HC5 
CONECT      N2     3 C5   C10  HN2 
CONECT      C10    3 N2   O10  C11 
CONECT      O10    1 C10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C6     4 C5   O6   C7   HC6 
CONECT      O6     2 C6   HO6 
CONECT      C7     4 C6   O7   C8   HC7 
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7   O8   C9   HC8 
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   O9  1HC9 2HC9 
CONECT      O9     2 C9   HO9 
CONECT     HO1B    1 O1B 
CONECT      HC2    1 C2  
CONECT      HO2    1 O2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HO4    1 O4  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HN2    1 N2  
CONECT      HC6    1 C6  
CONECT      HO6    1 O6  
CONECT      HC7    1 C7  
CONECT      HO7    1 O7  
CONECT      HC8    1 C8  
CONECT      HO8    1 O8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      HO9    1 O9  
END
HET    HMN             42
HETNAM     HMN 2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC
HETNAM   2 HMN ACID
FORMUL      HMN    C11 H21 N1 O9

RESIDUE   HMO     32
CONECT      C1     3 C2   C6   O19 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C7  
CONECT      C5     3 C4   C6   O10 
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   C8   O18 
CONECT      C8     3 C7   C9   C11 
CONECT      C9     3 C8   O10  H9  
CONECT      O10    2 C5   C9  
CONECT      C11    3 C8   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 C7  
CONECT      O19    2 C1   C20 
CONECT      C20    4 O19 1H20 2H20 3H20 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H17    1 O17 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    HMO             32
HETSYN     HMO ISOFORMONONETIN
HETNAM     HMO 4'-HYDROXY-7-METHOXYISOFLAVONE
FORMUL      HMO    C16 H12 O4

RESIDUE   HMP     25
CONECT      C1     3 O1   N    C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3   C1'  H2  
CONECT      C3     3 C2   O3   O4  
CONECT      O3     1 C3  
CONECT      O4     2 C3   HO4 
CONECT      C1'    4 C2   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3'  C4'  H2' 
CONECT      C3'    4 C2' 1H3' 2H3' 3H3' 
CONECT      C4'    4 C2' 1H4' 2H4' 3H4' 
CONECT      N      3 C1   O5   HN  
CONECT      O5     2 N    HO5 
xxCONECT      HO4    1 O4  
CONECT      H2     1 C2  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     3H4'    1 C4' 
CONECT      HN     1 N   
CONECT      HO5    1 O5  
END
HET    HMP             25
HETNAM     HMP 1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACID
FORMUL      HMP    C7 H13 N1 O4

RESIDUE   HMR     29
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH2  HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
CONECT      C      3 CH2  O    OXT 
CONECT      O      1 C   
CONECT      CH2    4 CA   C   1HC  2HC  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT      HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
CONECT     1HC     1 CH2 
CONECT     2HC     1 CH2 
xxCONECT      HXT    1 OXT 
END
HET    HMR             29
HETNAM     HMR BETA-HOMOARGININE
FORMUL      HMR    C7 H16 N4 O2

RESIDUE   HMU     16
CONECT      N1     3 H1   C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   H2   C4  
CONECT      C4     3 N3   C5   O4  
CONECT      O3     2 H3   CM5 
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   CM5 
CONECT      CM5    4 O3   C5  1HM5 2HM5 
CONECT      C6     3 N1   C5   H6  
CONECT      H6     1 C6  
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT      H3     1 O3  
CONECT      H1     1 N1  
CONECT      H2     1 N3  
END
HET    HMU             16
HETSYN     HMU 5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE
HETNAM     HMU 5-HYDROXYMETHYL URACIL
FORMUL      HMU    C5 H6 N2 O3

RESIDUE   HNA     28
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3   C16 
CONECT      C3     3 C2   C4   C13 
CONECT      C4     3 C3   C5   N4  
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT      C13    3 C3   C14  O13 
CONECT      C14    3 C13  C15  C25 
CONECT      C15    3 C14  C16  C22 
CONECT      C16    3 C2   C15  O16 
CONECT      C22    3 C15  C23  O22 
CONECT      C23    3 C22  C24 HC23 
CONECT      C24    3 C23  C25 HC24 
CONECT      C25    3 C14  C24 HC25 
CONECT      O16    1 C16 
CONECT      O13    1 C13 
CONECT      O1     2 C1   HO1 
CONECT      O22    2 C22 HO22 
CONECT      N4     3 C4   O4B  O4A 
CONECT      O4B    1 N4  
CONECT      O4A    1 N4  
CONECT      HO1    1 O1  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     HO22    1 O22 
CONECT     HC23    1 C23 
CONECT     HC24    1 C24 
CONECT     HC25    1 C25 
END
HET    HNA             28
HETNAM     HNA 1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE
FORMUL      HNA    C14 H7 N1 O6

RESIDUE   HNE     27
CONECT      C1     3 C2   O11  H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     4 C3   C5   O10  H4  
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8  1H9C 2H9C 3H9C 
CONECT      O10    2 C4   H10 
CONECT      O11    1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H10    1 O10 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT      H1     1 C1  
END
HET    HNE             27
HETNAM     HNE (2E,4R)-4-HYDROXYNON-2-ENAL
FORMUL      HNE    C9 H16 O2

RESIDUE   HNI     75
CONECT     NI      4 N A  N B  N C  N D 
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      N A    3NI    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3NI    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3NI    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3NI    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    HNI             75
HETNAM     HNI PROTOPORPHYRIN IX CONTAINING NI(II)
FORMUL      HNI    C34 H32 N4 O4 NI1

RESIDUE   HNP     30
CONECT      C1     4 C2   O2  1H1  2H1  
CONECT      C2     4 C1   C5   O5   H2  
CONECT      C3     4 C4   C7   O5   N1  
CONECT      C4     4 C3   C5   O7   H4  
CONECT      C5     4 C2   C4   O6   H5  
CONECT      C6     3 N1   N2   O9  
CONECT      C7     3 C3   N2   O8  
CONECT      N1     3 C3   C6   HN1 
CONECT      N2     3 C6   C7   HN2 
CONECT      O1     1 P1  
CONECT      O2     2 C1   P1  
CONECT      O3     2 P1   HO3 
CONECT      O4     2 P1   HO4 
CONECT      O5     2 C2   C3  
CONECT      O6     2 C5   HO6 
CONECT      O7     2 C4   HO7 
CONECT      O8     1 C7  
CONECT      O9     1 C6  
CONECT      P1     4 O1   O2   O3   O4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT      HO7    1 O7  
END
HET    HNP             30
HETNAM     HNP HYDANTOCIDIN-5'-MONOPHOSPHATE
FORMUL      HNP    C7 H11 N2 O9 P1

RESIDUE   HNT     27
CONECT      C1     4 C8A  C2  1H1  2H1  
CONECT      C2     4 C1   C22  H2   N41 
CONECT      O2     1 N1  
CONECT      C4     4 N41 1H4  2H4   C4A 
CONECT      C5     3 C4A  H5   C6  
CONECT      C6     3 C5   C7   N1  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C8A 
CONECT      O22    2 H22  C22 
CONECT      C22    4 C2   O22 1H22 2H22 
CONECT      C8A    3 C1   C8   C4A 
CONECT      N1     3 O2   C6   O3  
CONECT      O3     1 N1  
CONECT      C4A    3 C4   C5   C8A 
CONECT      N41    3 C2   C4   H41 
CONECT      H22    1 O22 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H2     1 C2  
CONECT      H41    1 N41 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    HNT             27
HETSYN     HNT 3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-
HETSYN   2 HNT TETRAHYDROISOQUINOLINE
HETNAM     HNT [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]
HETNAM   2 HNT METHANOL
FORMUL      HNT    C10 H12 N2 O3

RESIDUE   HO       1
CONECT     HO      0
END
HET    HO               1
HETNAM     HO  HOLMIUM ATOM
FORMUL      HO     HO1

RESIDUE   HO3      1
CONECT     HO      0
END
HET    HO3              1
HETNAM     HO3 HOLMIUM (III) ATOM
FORMUL      HO3    HO1 3+

RESIDUE   HOA      4
CONECT      N      2 O    HN  
CONECT      O      2 N    HO  
CONECT      HN     1 N   
CONECT      HO     1 O   
END
HET    HOA              4
HETNAM     HOA HYDROXYAMINO GROUP
FORMUL      HOA    H2 N1 O1

RESIDUE   HOB    109
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      C3*    4 C4*  O3*  H3*  C2* 
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C1*    4 C2*  H1*  O1   O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      O1     2 C1*  C2  
CONECT      C2     4 O1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   N5  
CONECT      N5     3 C4   H5   C6  
CONECT      C6     3 N5   O7   O8  
CONECT      O8     2 C6   C9  
CONECT      C9     4 O8  9H    C10  C14 
CONECT      C14    4 C9   C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C19  C11  C15 
CONECT      C11    3 C12  C10  C16 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C16    3 C11 6H1   C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 8H1   C19  C23 
CONECT      C19    4 C12  C18 9H1   C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21  C24  C27  C23 
CONECT      C23    4 C18  C22  C25 3H2  
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C22  C26 7H2   C28 
CONECT      C28    4 C27 8H2   C29  C30 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 3H3   C34  C35 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C35    4 C33 1H35 2H35 3H35 
CONECT      C24    4 C22 1H24 2H24 3H24 
CONECT      C15    4 C12 1H15 2H15 3H15 
CONECT      O7     1 C6  
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 N5  
CONECT     9H      1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     6H1     1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     8H1     1 C18 
CONECT     9H1     1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     7H2     1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H2     1 C23 
CONECT     8H2     1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H3     1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    HOB            109
HETNAM     HOB CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-BETA-D-
HETNAM   2 HOB GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE
FORMUL      HOB    C36 H62 N1 O9 P1

RESIDUE   HOC     27
CONECT      C8     4 C7  3H8  2H8  1H8  
CONECT      C7     4 C8   C6  2H7  1H7  
CONECT      OH     2 C2   HOH 
CONECT      C1     3 C2   O1A  O1B 
CONECT      C2     4 OH   C1   C3   H2  
CONECT      C3     4 C2   C4  2H3  1H3  
CONECT      C4     4 C3   C5  2H4  1H4  
CONECT      C5     4 C4   C6  2H5  1H5  
CONECT      C6     4 C7   C5  2H6  1H6  
CONECT      O1A    2 C1   H1A 
CONECT      O1B    1 C1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HOH    1 OH  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      H1A    1 O1A 
END
HET    HOC             27
HETNAM     HOC (2S)-2-HYDROXYOCTANOIC ACID
FORMUL      HOC    C8 H16 O3

RESIDUE   HOE     57
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   O1  
CONECT      C7     3 C3   N1   N2  
CONECT      C8     3 C9   C13  N1  
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  N2  
CONECT      C14    3 C10  N3   N4  
CONECT      C15    3 C16  C20  N3  
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  N5  
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C15  C19  N4  
CONECT      C21    4 C22  N5  1H21 2H21 
CONECT      C22    4 C21  N6  1H22 2H22 
CONECT      C23    4 C24  N6  1H23 2H23 
CONECT      C24    4 C23  N5  1H24 2H24 
CONECT      C25    4 N6  1H25 2H25 3H25 
CONECT      N1     3 C7   C8   HN1 
CONECT      N2     2 C7   C13 
CONECT      N3     3 C14  C15  HN3 
CONECT      N4     2 C14  C20 
CONECT      N5     3 C17  C21  C24 
CONECT      N6     4 C22  C23  C25  HN6 
CONECT      O1     2 C6   HO1 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      HN6    1 N6  
CONECT      HO1    1 O1  
END
HET    HOE             57
HETSYN     HOE HOECHST 33258
HETNAM     HOE 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-
HETNAM   2 HOE BI-BENZIMIDAZOLE
FORMUL      HOE    C25 H25 N6 O1 1+

RESIDUE   HOH      3
CONECT      O      21H   2H   
CONECT     1H      1 O   
CONECT     2H      1 O   
END
HET    HOH              3
HETNAM     HOH WATER
FORMUL      HOH    H2 O1

RESIDUE   HOL    109
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      C3*    4 C4*  O3*  H3*  C2* 
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C1*    4 C2*  H1*  O1   O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      O1     2 C1*  C2  
CONECT      C2     4 O1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   N5  
CONECT      N5     3 C4   H5   C6  
CONECT      C6     3 N5   O7   O8  
CONECT      O8     2 C6   C9  
CONECT      C9     4 O8  9H    C10  C14 
CONECT      C14    4 C9   C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C19  C11  C15 
CONECT      C11    3 C12  C10  C16 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C16    3 C11 6H1   C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 8H1   C19  C23 
CONECT      C19    4 C12  C18 9H1   C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21  C24  C27  C23 
CONECT      C23    4 C18  C22  C25 3H2  
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C22  C26 7H2   C28 
CONECT      C28    4 C27 8H2   C29  C30 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 3H3   C34  C35 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C35    4 C33 1H35 2H35 3H35 
CONECT      C24    4 C22 1H24 2H24 3H24 
CONECT      C15    4 C12 1H15 2H15 3H15 
CONECT      O7     1 C6  
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 N5  
CONECT     9H      1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     6H1     1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     8H1     1 C18 
CONECT     9H1     1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     7H2     1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H2     1 C23 
CONECT     8H2     1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H3     1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    HOL            109
HETNAM     HOL CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D-
HETNAM   2 HOL GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE
FORMUL      HOL    C36 H62 N1 O9 P1

RESIDUE   HOM     28
CONECT      CA     3 CA2  CA9  CB  
CONECT      CA2    3 CA   OA2  OA3 
CONECT      CA3    3 CA4  CA8  OA3 
CONECT      CA4    3 CA3  CA5 1HA4 
CONECT      CA5    3 CA4  CA6  OA4 
CONECT      CA6    3 CA5  CA7 1HA6 
CONECT      CA7    3 CA6  CA8 1HA7 
CONECT      CA8    3 CA3  CA7  CA9 
CONECT      CA9    3 CA   CA8  CB8 
CONECT      CB     4 CA   CB7 1HB  2HB  
CONECT      CB7    4 CB   OA1 1HB7 2HB7 
CONECT      CB8    4 CA9 1HB8 2HB8 3HB8 
CONECT      OA2    1 CA2 
CONECT      OA3    2 CA2  CA3 
CONECT      OA4    2 CA5 1HO4 
CONECT      OA1    2 CB7 1HO1 
CONECT     1HB8    1 CB8 
CONECT     2HB8    1 CB8 
CONECT     3HB8    1 CB8 
CONECT     1HA7    1 CA7 
CONECT     1HA6    1 CA6 
CONECT     1HO4    1 OA4 
CONECT     1HA4    1 CA4 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HB7    1 CB7 
CONECT     2HB7    1 CB7 
CONECT     1HO1    1 OA1 
END
HET    HOM             28
HETNAM     HOM 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN
FORMUL      HOM    C12 H12 O4

RESIDUE   HOP     55
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C7     4 C4   C12  C8   H7  
CONECT      C12    4 C7   C11 1H12 2H12 
CONECT      C11    4 C12  C10  O19  H11 
CONECT      C10    4 C11  C9   C13  H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C13    3 C10  C14  C18 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  C20 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C13  C17  H18 
CONECT      O19    2 C11  HO9 
CONECT      C20    3 C16  O21  N22 
CONECT      O21    1 C20 
CONECT      N22    3 C20  C23  HN2 
CONECT      C23    4 N22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    3 C25  O27  O28 
CONECT      O27    1 C26 
CONECT      O28    2 C26  HO8 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      HO9    1 O19 
CONECT      HN2    1 N22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
xxCONECT      HO8    1 O28 
END
HET    HOP             55
HETSYN     HOP OXY-COPE-HAPTEN
HETNAM     HOP (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-
HETNAM   2 HOP CYCLOHEXANOL
FORMUL      HOP    C23 H27 N1 O4

RESIDUE   HOQ     37
CONECT      C1     3 O1   C2   OXT 
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  1H51 2H51 3H51 
CONECT      C52    4 C5  1H52 2H52 3H52 
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 1H9  2H9  3H9  
CONECT      C10    4 C21 1H10 2H10 3H10 
CONECT      HXT    1 OXT 
CONECT      H2     1 C2  
CONECT      HOM    1 O22 
CONECT      H3     1 C3  
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT      H6     1 C6  
xxCONECT      HO     1 O82 
CONECT      HN7    1 N7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    HOQ             37
HETNAM     HOQ (1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-
HETNAM   2 HOQ DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      HOQ    C11 H19 N1 O5 S1

RESIDUE   HOZ     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      4 CA   N1  1H   2H   
CONECT      N1     3 C   1HN1 2HN1 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  HOE2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT     HOE2    1 OE2 
END
HET    HOZ             21
HETNAM     HOZ (4S)-4,5-DIAMINOPENTANOIC ACID
FORMUL      HOZ    C5 H12 N2 O2

RESIDUE   HP1     88
CONECT      C      3 N8   C2   C32 
CONECT      C1     3 C10  C6   H1  
CONECT      C2     3 C    N    H2  
CONECT      C3     4 N   1H3  2H3  3H3  
CONECT      C4     3 N    C32  C5  
CONECT      C5     3 C4   O1   N1  
CONECT      C6     3 C1   N1   C8  
CONECT      C8     3 C6   N3   H8  
CONECT      C9     4 N3  1H9  2H9  3H9  
CONECT      C10    3 C1   N3   C11 
CONECT      C11    3 C10  O2   N4  
CONECT      C12    3 N4   C13  C14 
CONECT      C13    3 C12  C16  H13 
CONECT      C14    3 C12  N5   H14 
CONECT      C15    4 N5  1H15 2H15 3H15 
CONECT      C16    3 C13  N5   C23 
CONECT      C18    4 N6   C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  N7  1H20 2H20 
CONECT      C21    4 N7  1H21 2H21 3H21 
CONECT      C22    4 N7  1H22 2H22 3H22 
CONECT      C23    3 C16  O3   N11 
CONECT      C24    3 O4   C25  N8  
CONECT      C25    3 C24  N9   N10 
CONECT      C26    3 N10  C27  H26 
CONECT      C27    3 C26  N9   H27 
CONECT      C28    4 N9  1H28 2H28 3H28 
CONECT      C29    4 N11  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  O5   N6  
CONECT      C32    3 C    C4   O6  
CONECT      O1     1 C5  
CONECT      O2     1 C11 
CONECT      O3     1 C23 
CONECT      O4     1 C24 
CONECT      O5     1 C31 
CONECT      O6     1 C32 
CONECT      N      3 C2   C3   C4  
CONECT      N1     3 C5   C6   HN1 
CONECT      N3     3 C8   C9   C10 
CONECT      N4     3 C11  C12  HN4 
CONECT      N5     3 C14  C15  C16 
CONECT      N6     3 C18  C31  HN6 
CONECT      N7     3 C20  C21  C22 
CONECT      N8     3 C    C24  HN8 
CONECT      N9     3 C25  C27  C28 
CONECT      N10    2 C25  C26 
CONECT      N11    3 C23  C29  H11 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      HN1    1 N1  
CONECT      HN4    1 N4  
CONECT      HN6    1 N6  
CONECT      HN8    1 N8  
CONECT      H11    1 N11 
END
HET    HP1             88
HETSYN     HP1 IMIDAZOLE-HYDROXYPYRROLE-PYRROLE-PYRROLE-BETA ALANINE-
HETSYN   2 HP1 DIMETHYLAMINO PROPYLAMIDE
HETNAM     HP1 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POLYAMIDE
FORMUL      HP1    C31 H40 N11 O6 1+

RESIDUE   HP2     89
CONECT      N1     3 C6   C5   HN1 
CONECT      C1     3 C6   C10  O6  
CONECT      C8     3 N3   C6   H8  
CONECT      N3     3 C8   C9   C10 
CONECT      C6     3 N1   C1   C8  
CONECT      C9     4 N3  1H9  2H9  3H9  
CONECT      C10    3 C1   N3   C11 
CONECT      C11    3 C10  O2   N4  
CONECT      O2     1 C11 
CONECT      N4     3 C11  C12  HN4 
CONECT      C12    3 N4   C13  C14 
CONECT      C13    3 C12  C16  H13 
CONECT      C14    3 C12  N5   H14 
CONECT      N5     3 C14  C15  C16 
CONECT      C15    4 N5  1H15 2H15 3H15 
CONECT      C16    3 C13  N5   C23 
CONECT      C23    3 C16  O3   N11 
CONECT      O3     1 C23 
CONECT      N7     3 C21  C22  C20 
CONECT      C21    4 N7  1H21 2H21 3H21 
CONECT      C22    4 N7  1H22 2H22 3H22 
CONECT      C20    4 N7   C19 1H20 2H20 
CONECT      C18    4 C19  N6  1H18 2H18 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      N6     3 C18  C31  HN6 
CONECT      C3     4 N   1H3  2H3  3H3  
CONECT      N      3 C3   C2   C4  
CONECT      C2     3 N    C    H2  
CONECT      N8     3 C    C24  HN8 
CONECT      C      3 C2   N8   C32 
CONECT      C32    3 C    C4   H32 
CONECT      C4     3 N    C32  C5  
CONECT      C5     3 N1   C4   O1  
CONECT      O1     1 C5  
CONECT      C28    4 N9  1H28 2H28 3H28 
CONECT      N9     3 C28  C27  C25 
CONECT      C27    3 N9   C26  H27 
CONECT      C26    3 C27  N10  H26 
CONECT      N10    2 C26  C25 
CONECT      C25    3 N9   N10  C24 
CONECT      C24    3 N8   C25  O4  
CONECT      O4     1 C24 
CONECT      O5     1 C31 
CONECT      C31    3 N6   O5   C30 
CONECT      C30    4 C31  C29 1H30 2H30 
CONECT      C29    4 C30  N11 1H29 2H29 
CONECT      N11    3 C23  C29  H11 
CONECT      O6     2 C1   HO6 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H32    1 C32 
CONECT      HN1    1 N1  
CONECT      HN4    1 N4  
CONECT      HN6    1 N6  
CONECT      HN8    1 N8  
CONECT      H11    1 N11 
CONECT      HO6    1 O6  
END
HET    HP2             89
HETSYN     HP2 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-
HETSYN   2 HP2 DIMETHYLAMINO PROPYLAMIDE
HETNAM     HP2 HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      HP2    C31 H41 N11 O6

RESIDUE   HP3     13
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
END
HET    HP3             13
HETNAM     HP3 2,3-PROPANDIOL
FORMUL      HP3    C3 H8 O2

RESIDUE   HP6     23
CONECT      C20    4 C21 1H20 2H20 3H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    HP6             23
HETNAM     HP6 HEPTANE
FORMUL      HP6    C7 H16

RESIDUE   HPA     14
CONECT      N1     3 C2   C6   HN1 
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   O6  
CONECT      O6     1 C6  
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     3 N7   N9   H8  
CONECT      N9     2 C4   C8  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
END
HET    HPA             14
HETNAM     HPA HYPOXANTHINE
FORMUL      HPA    C5 H4 N4 O1

RESIDUE   HPB     27
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   N3   H3  
CONECT      C4     4 C3   C1' 1H4  2H4  
CONECT      C1'    3 C4   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      O2     2 C2   HO2 
CONECT      N3     3 C3  1HN3 2HN3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
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     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    HPB             27
HETNAM     HPB 2-HYDROXY-3-AMINO-4-PHENYL BUTANE
FORMUL      HPB    C10 H15 N1 O1

RESIDUE   HPC     25
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    CH  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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      CH     4 C   1HCH 2HCH 3HCH 
CONECT     1HCH    1 CH  
CONECT     2HCH    1 CH  
CONECT     3HCH    1 CH  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    HPC             25
HETNAM     HPC 3-AMINO-4-PHENYL-BUTAN-2-ONE
FORMUL      HPC    C10 H13 N1 O1

RESIDUE   HPD     26
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O5*    2 P    C5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      O4*    2 C4* 4HO* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C1*    4 O1*  C2* 1H1* 2H1* 
CONECT      O1*    2 C1* 1HO* 
CONECT      C3*    4 O3*  C4*  C2*  H3* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HO*    1 O1* 
CONECT     3HO*    1 O3* 
CONECT     4HO*    1 O4* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
END
HET    HPD             26
HETSYN     HPD OPEN FORM OF 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
HETNAM     HPD 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE
FORMUL      HPD    C5 H13 O7 P1

RESIDUE   HPE     26
CONECT      N      31HN  2HN   CA  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   CE1  CE2 
CONECT      CE1    3 CD   CZ1 1HE  
CONECT      CE2    3 CD   CZ2 2HE  
CONECT      CZ1    3 CE1  CH  1HZ  
CONECT      CZ2    3 CE2  CH  2HZ  
CONECT      CH     3 CZ1  CZ2 1HH  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE1 
CONECT     2HE     1 CE2 
CONECT     1HZ     1 CZ1 
CONECT     2HZ     1 CZ2 
CONECT     1HH     1 CH  
xxCONECT      HXT    1 OXT 
END
HET    HPE             26
HETNAM     HPE HOMOPHENYLALANINE
FORMUL      HPE    C10 H13 N1 O2

RESIDUE   HPF     32
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 C4   C6   N8  
CONECT      C6     3 C1   C5   O7  
CONECT      O7     2 C6   HO7 
CONECT      N8     3 C5   C9   HN8 
CONECT      C9     4 N8   O17  C10  H9  
CONECT      C10    4 C9   O18  C11  H10 
CONECT      C11    4 C10  O12 1H11 2H11 
CONECT      O12    2 C11  P13 
CONECT      P13    4 O12  O14  O15  O16 
CONECT      O14    2 P13  H14 
CONECT      O15    2 P13  H15 
CONECT      O16    1 P13 
CONECT      O17    2 C9   H17 
CONECT      O18    2 C10  H18 
CONECT      HO7    1 O7  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HN8    1 N8  
CONECT      H9     1 C9  
CONECT      H17    1 O17 
CONECT      H10    1 C10 
CONECT      H18    1 O18 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
xxCONECT      H14    1 O14 
xxCONECT      H15    1 O15 
END
HET    HPF             32
HETNAM     HPF 1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE
FORMUL      HPF    C9 H14 N1 O7 P1

RESIDUE   HPG     12
CONECT      O1     1 C1  
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
END
HET    HPG             12
HETNAM     HPG HYDROXYPROPYLOXY GROUP
FORMUL      HPG    C3 H7 O2

RESIDUE   HPH     23
CONECT      C      3 CA   O    H   
CONECT      O      2 C    HO  
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
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 C   
CONECT      HA     1 CA  
CONECT      HO     1 O   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    HPH             23
HETNAM     HPH PHENYLALANINOL GROUP
FORMUL      HPH    C9 H12 N1 O1

RESIDUE   HPI     59
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    4 C04  C08 1H07 2H07 
CONECT      C08    4 C07  N09  C22  H08 
CONECT      N09    3 C08  C10  H09 
CONECT      C10    4 N09  C11  C19  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
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 C10  O20  O21 
CONECT      O20    1 C19 
CONECT      O21    2 C19  H21 
CONECT      C22    3 C08  O23  N24 
CONECT      O23    1 C22 
CONECT      N24    3 C22  C25  H24 
CONECT      C25    4 N24  C26  C29  H25 
CONECT      C26    3 C25  O27  N28 
CONECT      O27    1 C26 
CONECT      N28    3 C26 1H28 2H28 
CONECT      C29    4 C25  C30 1H29 2H29 
CONECT      C30    3 C29  O31  O32 
CONECT      O31    2 C30  H31 
CONECT      O32    1 C30 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 C10 
CONECT      H09    1 N09 
CONECT      H08    1 C08 
xxCONECT      H21    1 O21 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT      H01    1 C01 
CONECT      H02    1 C02 
CONECT      H03    1 C03 
CONECT      H05    1 C05 
CONECT      H06    1 C06 
CONECT      H24    1 N24 
CONECT      H25    1 C25 
CONECT     1H28    1 N28 
CONECT     2H28    1 N28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
xxCONECT      H31    1 O31 
END
HET    HPI             59
HETNAM     HPI N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA-
HETNAM   2 HPI ASPARAGINE
FORMUL      HPI    C23 H27 N3 O6

RESIDUE   HPK     25
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB4    3 CB3  CB5  HB4 
CONECT      CB5    3 CB4  CB6  HB5 
CONECT      CB6    3 CB5  CB1  HB6 
CONECT      CB1    3 CB6  CA6  CB2 
CONECT      CB2    3 CB3  CB1  HB2 
CONECT      CA6    3 CB1  OA4  CA5 
CONECT      OA4    1 CA6 
CONECT      CA5    4 CA6  CA4 1HA5 2HA5 
CONECT      CA4    3 CA5  CA3  HA4 
CONECT      CA3    3 CA4  CA2  HA3 
CONECT      CA2    3 CA3  CA1  OA3 
CONECT      OA3    1 CA2 
CONECT      CA1    3 CA2  OA1  OA2 
CONECT      OA2    1 CA1 
CONECT      OA1    1 CA1 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HB2    1 CB2 
CONECT     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
CONECT      HA4    1 CA4 
CONECT      HA3    1 CA3 
END
HET    HPK             25
HETNAM     HPK (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE
FORMUL      HPK    C12 H9 O4 1-

RESIDUE   HPL     27
CONECT      C1     4 C6   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C12 1H5  2H5  
CONECT      C6     4 C1  1H6  2H6  3H6  
CONECT      C12    4 C5   N13 1H12 2H12 
CONECT      N13    3 C12  C14  H13 
CONECT      C14    3 N13  O16  H14 
CONECT      O16    1 C14 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
END
HET    HPL             27
HETSYN     HPL N-HEPTYLFORMAMIDE
HETNAM     HPL HEPTYLFORMAMIDE
FORMUL      HPL    C8 H17 N1 O1

RESIDUE   HPM     70
CONECT      C1     4 C2   N6  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   N6  1H5C 2H5C 
CONECT      N6     3 C1   C5   C7  
CONECT      C7     4 N6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9   O39  H8  
CONECT      C9     4 C8   O10 1H9C 2H9C 
CONECT      O10    2 C9   C11 
CONECT      C11    3 O10  C12  C16 
CONECT      C12    3 C11  C13  O37 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C20 
CONECT      C15    3 C14  C16  N17 
CONECT      C16    3 C11  C15  H16 
CONECT      N17    2 C15  C18 
CONECT      C18    3 N17  N19  H18 
CONECT      N19    2 C18  C20 
CONECT      C20    3 C14  N19  N21 
CONECT      N21    3 C20  C22  H21 
CONECT      C22    3 N21  C23  C27 
CONECT      C23    3 C22  N24  H23 
CONECT      N24    2 C23  C25 
CONECT      C25    3 N24  N26  N28 
CONECT      N26    2 C25  C27 
CONECT      C27    3 C22  N26  H27 
CONECT      N28    3 C25  C29  H28 
CONECT      C29    3 N28  C30  O36 
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      O36    1 C29 
CONECT      O37    2 C12  C38 
CONECT      C38    4 O37 1H38 2H38 3H38 
CONECT      O39    2 C8   H39 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H8     1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H39    1 O39 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H18    1 C18 
CONECT      H21    1 N21 
CONECT      H23    1 C23 
CONECT      H27    1 C27 
CONECT      H28    1 N28 
CONECT      H31    1 C31 
CONECT      H35    1 C35 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
END
HET    HPM             70
HETNAM     HPM N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-
HETNAM   2 HPM 6-METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE
FORMUL      HPM    C28 H31 N7 O4

RESIDUE   HPN     24
CONECT      N1     31HN1 2HN1  C1  
CONECT      C1     3 N1   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    HPN             24
HETNAM     HPN HEPTANAMIDE
FORMUL      HPN    C7 H15 N1 O1

RESIDUE   HPO     27
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   O1   C7  
CONECT      C7     4 C6   P1  1H7  2H7  
CONECT      O1     1 C6  
CONECT      P1     4 C7   O2   O3   O4  
CONECT      O2     1 P1  
CONECT      O3     2 P1   HO3 
CONECT      O4     2 P1   HO4 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
END
HET    HPO             27
HETNAM     HPO 2-OXOHEPTYLPHOSPHONIC ACID
FORMUL      HPO    C7 H15 O4 P1

RESIDUE   HPP     22
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      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   O1   O2  
CONECT      O1     1 C9  
CONECT      O2     2 C9   HO2 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT      HO2    1 O2  
END
HET    HPP             22
HETNAM     HPP HYDROXYPHENYL PROPIONIC ACID
FORMUL      HPP    C9 H10 O3

RESIDUE   HPQ     28
CONECT      N      31HN  2HN   CA  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    CM  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   CE1  CE2 
CONECT      CE1    3 CD   CZ1 1HE  
CONECT      CE2    3 CD   CZ2 2HE  
CONECT      CZ1    3 CE1  CH  1HZ  
CONECT      CZ2    3 CE2  CH  2HZ  
CONECT      CH     3 CZ1  CZ2 1HH  
CONECT      CM     4 C   1HM  2HM  3HM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE1 
CONECT     2HE     1 CE2 
CONECT     1HZ     1 CZ1 
CONECT     2HZ     1 CZ2 
CONECT     1HH     1 CH  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    HPQ             28
HETNAM     HPQ HOMOPHENYLALANINYLMETHANE
FORMUL      HPQ    C11 H15 N1 O1

RESIDUE   HPR     33
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   O6  
CONECT      O6     2 C6   HO6 
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     4 N7   N9  1H8  2H8  
CONECT      N9     3 C4   C8   C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* *HO2 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      H2     1 C2  
CONECT      HO6    1 O6  
CONECT      HN7    1 N7  
CONECT     1H8     1 C8  
CONECT     2H8     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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
END
HET    HPR             33
HETNAM     HPR 6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOSIDE
FORMUL      HPR    C10 H14 N4 O5

RESIDUE   HPS     18
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   O12 
CONECT      C6     3 C1   C5   H6  
CONECT      O12    2 C5   P13 
CONECT      P13    4 O12  O16  O14  O15 
CONECT      O14    2 P13  H14 
CONECT      O15    2 P13  H15 
CONECT      O16    1 P13 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
xxCONECT      H14    1 O14 
xxCONECT      H15    1 O15 
END
HET    HPS             18
HETSYN     HPS PHENYLPHOSPHATE
HETNAM     HPS PHENYL DIHYDROGEN PHOSPHATE
FORMUL      HPS    C6 H7 O4 P1

RESIDUE   HPT     25
CONECT      O2     1 C2  
CONECT      C3     3 C4   C5   C2  
CONECT      C4     4 C3  3H4  2H4  1H4  
CONECT      C5     3 C3   N1   C11 
CONECT      C1     3 N1   N2   O1  
CONECT      N1     3 C5   C1   H1  
CONECT      C2     3 O2   C3   N2  
CONECT      N2     3 C1   C2   H2  
CONECT      O1     1 C1  
CONECT      O3     2 C13  H3  
CONECT      C11    4 C5   C12 2H11 1H11 
CONECT      C12    4 C11  C13 2H12 1H12 
CONECT      C13    4 O3   C12 2H13 1H13 
CONECT     3H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT      H1     1 N1  
CONECT      H2     1 N2  
CONECT      H3     1 O3  
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
END
HET    HPT             25
HETNAM     HPT 6-HYDROXYPROPYLTHYMINE
FORMUL      HPT    C8 H12 N2 O3

RESIDUE   HPX     26
CONECT      CB3    3 CB2  HB3  CB4 
CONECT      CB4    3 CB3  HB4  CB5 
CONECT      CB5    3 CB4  HB5  CB6 
CONECT      CB6    3 CB5  CB1  HB6 
CONECT      CB1    3 CB6  CA6  CB2 
CONECT      CB2    3 CB3  CB1  HB2 
CONECT      CA6    3 CB1  CA5  OA4 
CONECT      OA4    1 CA6 
CONECT      CA5    3 CA6  CA4  HA5 
CONECT      CA4    3 CA5  CA3  HA4 
CONECT      CA3    3 CA4  CA2  H1  
CONECT      CA2    3 CA3  CA1  OA3 
CONECT      OA3    2 CA2  HA3 
CONECT      CA1    3 CA2  OA2  OA1 
CONECT      OA2    2 CA1  HA2 
CONECT      OA1    1 CA1 
xxCONECT      HA2    1 OA2 
CONECT      HA3    1 OA3 
CONECT      H1     1 CA3 
CONECT      HA4    1 CA4 
CONECT      HA5    1 CA5 
CONECT      HB2    1 CB2 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
END
HET    HPX             26
HETNAM     HPX (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID
FORMUL      HPX    C12 H10 O4

RESIDUE   HPY     14
CONECT      N1     3 C2   C6   H1  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     4 N3   O4   C5   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      H1     1 N1  
CONECT      H3     1 N3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    HPY             14
HETNAM     HPY 4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE
FORMUL      HPY    C4 H6 N2 O2

RESIDUE   HPZ     26
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB4    3 CB3  CB5  HB4 
CONECT      CB5    3 CB4  CB6  HB5 
CONECT      CB6    3 CB5  CB1  HB6 
CONECT      CB1    3 CB6  CA6  CB2 
CONECT      CB2    3 CB3  CB1  HB2 
CONECT      CA6    3 CB1  CA5  OA4 
CONECT      OA4    1 CA6 
CONECT      CA5    3 CA6  CA4  HA5 
CONECT      CA4    3 CA5  CA3  HA4 
CONECT      CA3    3 CA4  CA2  HA3 
CONECT      CA2    3 CA3  OA3  CA1 
CONECT      OA3    2 CA2 HOA3 
CONECT      CA1    3 CA2  OA2  OA1 
CONECT      OA2    1 CA1 
CONECT      OA1    2 CA1 HOA1 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HB2    1 CB2 
CONECT      HA5    1 CA5 
CONECT      HA4    1 CA4 
CONECT      HA3    1 CA3 
CONECT     HOA3    1 OA3 
xxCONECT     HOA1    1 OA1 
END
HET    HPZ             26
HETNAM     HPZ (2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID
FORMUL      HPZ    C12 H10 O4

RESIDUE   HQ      41
CONECT      C8     3 C7   C9   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   C10  C4  
CONECT      C10    3 C5   C9   N1  
CONECT      C9     3 C8   C10  H9  
CONECT      C4     3 C5   C3   O4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   N1   C11 
CONECT      N1     3 C10  C2   O1  
CONECT      O4     2 C4   HO4 
CONECT      C11    4 C2   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      O1     2 N1   HO1 
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      HO4    1 O4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    HQ              41
HETNAM     HQ  2-HEPTYL-1,4-DIHYDROXY-QUINOLINIUM
FORMUL      HQ     C16 H22 N1 O2 1+

RESIDUE   HQC     59
CONECT      O33    1 C20 
CONECT      C20    3 O33  C17  H20 
CONECT      C17    4 C20  C9   N1   H17 
CONECT      C9     4 C17  C11 1H9  2H9  
CONECT      C11    3 C9   O32  O29 
CONECT      O32    1 C11 
CONECT      O29    2 C11  H29 
CONECT      N1     3 C17  C19  HN1 
CONECT      C19    3 N1   O30  C10 
CONECT      O30    1 C19 
CONECT      C10    4 C19  C12  C14  H10 
CONECT      C14    3 C10  C5   S35 
CONECT      S35    2 C14  C7  
CONECT      C7     3 S35  C15  H7  
CONECT      C15    3 C7   C5   H15 
CONECT      C5     3 C14  C15  H5  
CONECT      C12    4 C10  C13 1H12 2H12 
CONECT      C13    4 C12  C6  1H13 2H13 
CONECT      C6     4 C13  C16 1H6  2H6  
CONECT      C16    4 C6   N3  1H16 2H16 
CONECT      N3     3 C16  C8   HN3 
CONECT      C8     3 N3   O31  C18 
CONECT      O31    1 C8  
CONECT      C18    3 C8   C24  N2  
CONECT      N2     2 C18  C21 
CONECT      C24    3 C18  C23  H24 
CONECT      C23    3 C24  C22  H23 
CONECT      C22    3 C23  C4   C21 
CONECT      C4     3 C22  C27  H4  
CONECT      C21    3 N2   C22  C25 
CONECT      C25    3 C21  C26  O28 
CONECT      O28    2 C25  H28 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C4   C26  H27 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT      H29    1 O29 
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HN3    1 N3  
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H4     1 C4  
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H28    1 O28 
CONECT      H5     1 C5  
CONECT      H15    1 C15 
CONECT      H7     1 C7  
END
HET    HQC             59
HETNAM     HQC 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-
HETNAM   2 HQC THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID
FORMUL      HQC    C24 H25 N3 O6 S1

RESIDUE   HQL     54
CONECT      C1     3 C22  C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C21  C5  
CONECT      C5     4 C4   O1   C15  H5  
CONECT      O1     2 C5   C6  
CONECT      C6     4 O1   C14  C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   N1  1H8  2H8  
CONECT      N1     3 C8   C13  C9  
CONECT      C9     4 N1   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  N5   N2  
CONECT      N2     2 C12  N3  
CONECT      N3     2 N2   N4  
CONECT      N4     2 N3   N5  
CONECT      N5     2 C12  N4  
CONECT      C13    4 N1   C14 1H13 2H13 
CONECT      C14    4 C6   C13 1H14 2H14 
CONECT      C15    3 C5   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 C4   C22  H21 
CONECT      C22    3 C1   C21  H22 
CONECT      H1     1 C1  
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
END
HET    HQL             54
HETSYN     HQL HQL-79
HETNAM     HQL 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]
HETNAM   2 HQL PIPERIDINE
FORMUL      HQL    C22 H26 N5 O1

RESIDUE   HQO     40
CONECT      C1     3 O1   C2   C10 
CONECT      O1     2 C1  1HO1 
CONECT      C2     3 C1   C3   HC2 
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   HC6 
CONECT      C7     3 C6   C8   HC7 
CONECT      C8     3 C7   C9   HC8 
CONECT      C9     3 C8   C10  HC9 
CONECT      C10    3 C1   C5   C9  
CONECT      C11    4 C3   C13 1H11 2H11 
CONECT      C12    4 C13  C14 1H12 2H12 
CONECT      C13    4 C11  C12 1H13 2H13 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HC2    1 C2  
CONECT     1HO1    1 O1  
CONECT      HC9    1 C9  
CONECT      HC8    1 C8  
CONECT      HC7    1 C7  
CONECT      HC6    1 C6  
END
HET    HQO             40
HETSYN     HQO 2-HEPTYL-1-OXY-QUINOLIN-4-OL
HETNAM     HQO 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE
FORMUL      HQO    C16 H21 N1 O2

RESIDUE   HQP     45
CONECT      CAL    4 CAM  CBB 1HAL 2HAL 
CONECT      CAM    4 CAL  CBB 1HAM 2HAM 
CONECT      CBB    4 CAL  CAM  CAX  HBB 
CONECT      CAX    3 CBB  CAK  NAS 
CONECT      CAK    3 CAX  CAV  HAK 
CONECT      NAS    3 CAX  NAN  HAS 
CONECT      NAN    2 NAS  CAV 
CONECT      CAV    3 CAK  NAN  NAR 
CONECT      NAR    3 CAV  C6   HAR 
CONECT      C6     3 NAR  N1   C5  
CONECT      N1     2 C6   C2  
CONECT      C5     3 C6   CAJ  C4  
CONECT      CAJ    3 C5   CAD  HAJ 
CONECT      CAD    3 CAJ  CAC  HAD 
CONECT      CAC    3 CAD  CAI  HAC 
CONECT      CAI    3 CAC  C4   HAI 
CONECT      C4     3 C5   CAI  N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   NAQ 
CONECT      NAQ    2 C2   CAU 
CONECT      CAU    3 NAQ  CAG  CAH 
CONECT      CAG    3 CAU  CAE  HAG 
CONECT      CAE    3 CAG  CAT  HAE 
CONECT      CAT    4 CAE  HAT  CAB  CAF 
CONECT      CAB    2 CAT  NAA 
CONECT      NAA    1 CAB 
CONECT      CAF    3 CAT  CAH  HAF 
CONECT      CAH    3 CAU  CAF  HAH 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HBB    1 CBB 
CONECT      HAK    1 CAK 
CONECT      HAS    1 NAS 
CONECT      HAR    1 NAR 
CONECT      HAJ    1 CAJ 
CONECT      HAD    1 CAD 
CONECT      HAC    1 CAC 
CONECT      HAI    1 CAI 
CONECT      HAG    1 CAG 
CONECT      HAH    1 CAH 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT      HAT    1 CAT 
END
HET    HQP             45
HETNAM     HQP 4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN
HETNAM   2 HQP -2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE
FORMUL      HQP    C21 H17 N7

RESIDUE   HQQ     37
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   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     4 C4   C6   C7   C8  
CONECT      C6     3 N1   C5   O6  
CONECT      O6     1 C6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C8     3 C5   C9   C13 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  O11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C8   C12  H13 
CONECT      O11    2 C11  C14 
CONECT      C14    3 O11  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      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HN3    1 N3  
CONECT      HN1    1 N1  
END
HET    HQQ             37
HETNAM     HQQ 5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE
FORMUL      HQQ    C17 H14 N2 O4

RESIDUE   HQU     21
CONECT      N1     2 C2   C9  
CONECT      C2     3 N1   C3   C   
CONECT      C3     3 C2   C4   O3  
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 N1   C8   C10 
CONECT      C10    3 C4   C5   C9  
CONECT      C      3 C2   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      O3     2 C3   HO3 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
xxCONECT      HO2    1 O2  
CONECT      HO3    1 O3  
END
HET    HQU             21
HETNAM     HQU 3-HYDROXYQUINALDIC ACID
FORMUL      HQU    C10 H7 N1 O3

RESIDUE   HRB     52
CONECT      CP5    4 CP4 1HP5 2HP5 3HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    4 CP4  CP2 1HP3 2HP3 
CONECT      CP2    4 CP3  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  C5  1HP1 2HP1 
CONECT      C5     4 CP1  O1   C4   H5  
CONECT      O1     2 C5   C2  
CONECT      C2     4 O1   C3   H2   O2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C5   C3   NE2  H4  
CONECT      NE2    3 C4   CE1  CD2 
CONECT      CD2    3 NE2  CG   HD2 
CONECT      CE1    3 NE2  ND1  HE1 
CONECT      ND1    2 CE1  CG  
CONECT      CG     3 CD2  ND1  CB  
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      CA     4 CB   C    HA   N   
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT      N      3 CA   HN   CA1 
CONECT      CA1    3 N    OA1  CA2 
CONECT      CA2    4 CA1 1HA2 2HA2 3HA2 
CONECT      OA1    1 CA1 
xxCONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     3HA2    1 CA2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HE1    1 CE1 
CONECT      HD2    1 CD2 
CONECT      H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H5     1 C5  
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP3    1 CP3 
CONECT     2HP3    1 CP3 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     3HP5    1 CP5 
END
HET    HRB             52
HETNAM     HRB N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-
HETNAM   2 HRB PENTYLTETRAHYDROFURAN-3-YL]-L-HISTIDINE
FORMUL      HRB    C17 H27 N3 O5

RESIDUE   HRG     29
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG' 1HB  2HB  
CONECT      CG     4 CG'  CD  1HG  2HG  
CONECT      CG'    4 CB   CG  1HG' 2HG' 
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
CONECT      HNE    1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HG'    1 CG' 
CONECT     2HG'    1 CG' 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
END
HET    HRG             29
HETNAM     HRG L-HOMOARGININE
FORMUL      HRG    C7 H16 N4 O2 1+

RESIDUE   HRI     20
CONECT      CZ     4 CH1  CH2  HCZ CL   
CONECT      CH1    4 CZ   CF1 1HCH 2HCH 
CONECT      CF1    4 CH1  CI1  CI2 1HCF 
CONECT      CI1    4 CF1 1HI1 2HI1 3HI1 
CONECT      CI2    4 CF1 1HI2 2HI2 3HI2 
CONECT      CH2    3 CZ   OF2  OF3 
CONECT      OF2    1 CH2 
CONECT      OF3    2 CH2 HOF3 
CONECT     CL      1 CZ  
xxCONECT     HOF3    1 OF3 
CONECT      HCZ    1 CZ  
CONECT     1HCH    1 CH1 
CONECT     2HCH    1 CH1 
CONECT     1HCF    1 CF1 
CONECT     1HI1    1 CI1 
CONECT     2HI1    1 CI1 
CONECT     3HI1    1 CI1 
CONECT     1HI2    1 CI2 
CONECT     2HI2    1 CI2 
CONECT     3HI2    1 CI2 
END
HET    HRI             20
HETNAM     HRI ALPHA-CHLOROISOCAPROIC ACID
FORMUL      HRI    C6 H11 O2 CL1

RESIDUE   HRP     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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  OX   CE3 
CONECT      CE3    3 CZ3  CD2  HE3 
CONECT      CD2    3 CG   CE2  CE3 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    1 C   
CONECT      OX     2 CZ3  HOX 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HH2    1 CH2 
CONECT      HOX    1 OX  
CONECT      HE3    1 CE3 
END
HET    HRP             27
HETNAM     HRP 5-HYDROXY-L-TRYPTOPHAN
FORMUL      HRP    C11 H11 N2 O3

RESIDUE   HSA     26
CONECT      CB     4 CG   CA  1HB  2HB  
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      C      4 OP4  CA  1H4  2H4  
CONECT      OP4    2 C    P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HO  
CONECT      OP3    2 P   3HO  
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 CB   C    N    HA  
CONECT      HE1    1 CE1 
CONECT      HE2    1 NE2 
CONECT      HD2    1 CD2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H4     1 C   
CONECT     2H4     1 C   
xxCONECT     2HO     1 OP2 
xxCONECT     3HO     1 OP3 
END
HET    HSA             26
HETNAM     HSA PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-
HETNAM   2 HSA PROPYL]ESTER
FORMUL      HSA    C6 H12 N3 O4 P1

RESIDUE   HSE     17
CONECT      NA     3 C1   HN1  HN2 
CONECT      C1     4 NA   C2   C3   H1  
CONECT      C2     3 C1   O1   O2  
CONECT      C3     4 C1   C4  1H3  2H3  
CONECT      O1     1 C2  
CONECT      O2     2 C2   HO2 
CONECT      C4     4 C3   O3  1H4  2H4  
CONECT      O3     2 C4   HO3 
CONECT      HN1    1 NA  
CONECT      HN2    1 NA  
CONECT      H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT      HO2    1 O2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO3    1 O3  
END
HET    HSE             17
HETNAM     HSE L-HOMOSERINE
FORMUL      HSE    C4 H9 N1 O3

RESIDUE   HSF     53
CONECT      C1     4 C2   S1  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      S1     4 C1   O1S  O2S  F   
CONECT      O1S    1 S1  
CONECT      O2S    1 S1  
CONECT      F      1 S1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    HSF             53
HETNAM     HSF 1-HEXADECYLSULFONYL FLUORIDE
FORMUL      HSF    C16 H33 O2 F1 S1

RESIDUE   HSL     14
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OD  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB  1HG  2HG   OD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      OD     2 C    CG  
END
HET    HSL             14
HETNAM     HSL HOMOSERINE LACTONE
FORMUL      HSL    C4 H7 N1 O2

RESIDUE   HSM     17
CONECT      N      3 CA  1H   2H   
CONECT      CA     4 N    CB  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   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     1H      1 N   
CONECT     2H      1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 NE2 
END
HET    HSM             17
HETNAM     HSM HISTAMINE
FORMUL      HSM    C5 H9 N3

RESIDUE   HSO     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  ND1 
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      C      3 CA   O    H   
CONECT      O      1 C   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 ND1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 NE2 
CONECT      H      1 C   
END
HET    HSO             20
HETNAM     HSO HISTIDINOL
FORMUL      HSO    C6 H10 N3 O1 1+

RESIDUE   HSP     32
CONECT      O1     2 P1   HO1 
CONECT      O2     2 P1   HO2 
CONECT      O3     1 S1  
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   S1  
CONECT      C3     3 C2   C4   O4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      O4     2 C3   HO4 
CONECT      S1     3 O3   C2   C7  
CONECT      C7     4 S1   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   P1  1H10 2H10 
CONECT      P1     4 O1   O2   C10  O5  
CONECT      O5     1 P1  
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    HSP             32
HETNAM     HSP 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID
FORMUL      HSP    C10 H15 O5 P1 S1

RESIDUE   HST     45
CONECT      N1     3 N2   CB1  HN1 
CONECT      N2     2 N1   N3  
CONECT      N3     2 N2   CB2 
CONECT      CB1    3 N1   CB2  S   
CONECT      CB2    3 N3   CB1  CB3 
CONECT      CB3    3 CB2  O1   O2  
CONECT      O1     1 CB3 
CONECT      O2     2 CB3  HO2 
CONECT      S      2 CB1  C6  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 S    C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      HN1    1 N1  
xxCONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    HST             45
HETNAM     HST 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE
FORMUL      HST    C14 H25 N3 O2 S1

RESIDUE   HSW     10
CONECT      O3     2 N2   HO3 
CONECT      N2     3 O3   S1   HN2 
CONECT      S1     4 N2   O2   O1   N1  
CONECT      O2     1 S1  
CONECT      O1     1 S1  
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      HO3    1 O3  
CONECT      HN2    1 N2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    HSW             10
HETNAM     HSW N-HYDROXYSULFAMIDE
FORMUL      HSW    H4 N2 O3 S1

RESIDUE   HT      56
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   N1   N2  
CONECT      N1     3 C7   C8   HN1 
CONECT      C8     3 N1   C9   C13 
CONECT      C9     3 C8   N2   C10 
CONECT      N2     2 C7   C9  
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  N3   N4  
CONECT      N3     3 C14  C15  HN3 
CONECT      C15    3 N3   C16  C20 
CONECT      C16    3 C15  N4   C17 
CONECT      N4     2 C14  C16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  N5  
CONECT      C20    3 C15  C19  H20 
CONECT      N5     3 C19  C21  C24 
CONECT      C21    4 N5   C22 1H21 2H21 
CONECT      C22    4 C21  N6  1H22 2H22 
CONECT      N6     3 C22  C23  C25 
CONECT      C23    4 N6   C24 1H23 2H23 
CONECT      C24    4 N5   C23 1H24 2H24 
CONECT      C25    4 N6  1H25 2H25 3H25 
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      HN3    1 N3  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
END
HET    HT              56
HETSYN     HT  HOECHST 33258
HETNAM     HT  2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-
HETNAM   2 HT  BI-BENZIMIDAZOLE
FORMUL      HT     C25 H24 N6 O1

RESIDUE   HT1     62
CONECT      C1     3 O1   C2   C6  
CONECT      O1     2 C1   C26 
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   C8   HN1 
CONECT      C8     3 N1   C9   C13 
CONECT      C9     3 C8   N2   C10 
CONECT      N2     2 C7   C9  
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  N3   N4  
CONECT      N3     3 C14  C15  HN3 
CONECT      C15    3 N3   C16  C20 
CONECT      C16    3 C15  N4   C17 
CONECT      N4     2 C14  C16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  N5  
CONECT      C20    3 C15  C19  H20 
CONECT      N5     3 C19  C21  C24 
CONECT      C21    4 N5   C22 1H21 2H21 
CONECT      C22    4 C21  N6  1H22 2H22 
CONECT      N6     3 C22  C23  C25 
CONECT      C23    4 N6   C24 1H23 2H23 
CONECT      C24    4 N5   C23 1H24 2H24 
CONECT      C25    4 N6  1H25 2H25 3H25 
CONECT      C26    4 O1   C27 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      HN3    1 N3  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    HT1             62
HETSYN     HT1 HOECHST 33342
HETNAM     HT1 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI
HETNAM   2 HT1 -BENZIMIDAZOLE
FORMUL      HT1    C27 H28 N6 O1

RESIDUE   HT2     48
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      N2     2 C1   HN2 
CONECT      C1     3 N1   N2   C2  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   N3  
CONECT      C5     3 C4   C6   N4  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C2   C6   H7  
CONECT      N3     3 C4   C8   HN3 
CONECT      C8     3 N3   C9   N4  
CONECT      N4     2 C5   C8  
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  N5  
CONECT      C12    3 C11  C13  N6  
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C9   C13  H14 
CONECT      N5     3 C11  C15  HN5 
CONECT      C15    3 N5   C16  N6  
CONECT      N6     2 C12  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  N7   N8  
CONECT      N7     3 C22 1HN7 2HN7 
CONECT      N8     2 C22  HN8 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HN3    1 N3  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      HN5    1 N5  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT      HN8    1 N8  
END
HET    HT2             48
HETSYN     HT2 BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258
HETNAM     HT2 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]
HETNAM   2 HT2 BENZIMIDAZOLE
FORMUL      HT2    C22 H18 N8

RESIDUE   HTA     56
CONECT      C1     3 C2   N1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C5   H3  
CONECT      C4     3 C3   N2   O3  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7   C8   H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 C10  C11  N2   H9  
CONECT      C10    3 C9   N3   O4  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    3 C11  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  H16 
CONECT      C17    3 C15  C16  O5  
CONECT      C18    4 N3  1H18 2H18 3H18 
CONECT      C19    4 O5  1H19 2H19 3H19 
CONECT      N1     3 C1   O1   HN1 
CONECT      N2     3 C4   C9   HN2 
CONECT      N3     3 C10  C18  HN3 
CONECT      O1     2 N1   HO1 
CONECT      O2     1 C1  
CONECT      O3     1 C4  
CONECT      O4     1 C10 
CONECT      O5     2 C17  C19 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HO1    1 O1  
END
HET    HTA             56
HETNAM     HTA N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-
HETNAM   2 HTA PROPANOYL]-O-TYROSINE-N-METHYLAMIDE
FORMUL      HTA    C19 H29 N3 O5

RESIDUE   HTC     31
CONECT      N1     3 S13  C2   HN1 
CONECT      S13    4 N1   C15  O17  O16 
CONECT      O17    1 S13 
CONECT      O16    1 S13 
CONECT      C15    3 S13  C18  C19 
CONECT      C19    3 C15  C22  H19 
CONECT      C22    3 C19  S20  H22 
CONECT      S20    2 C22  C18 
CONECT      C18    3 C15  S20  C21 
CONECT      C21    3 C18  O24  O23 
CONECT      O24    2 C21  H24 
CONECT      O23    1 C21 
CONECT      C2     3 N1   C3   C4  
CONECT      C4     3 C2   C6   O1  
CONECT      C6     3 C4   C7   H6  
CONECT      C7     3 C6   C5   C   
CONECT      C5     3 C7   C3   H5  
CONECT      C3     3 C2   C5   H3  
CONECT      O1     2 C4   HO1 
CONECT      C      3 C7   O    O25 
CONECT      O      2 C    HO  
CONECT      O25    1 C   
xxCONECT      H24    1 O24 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO1    1 O1  
xxCONECT      HO     1 O   
END
HET    HTC             31
HETNAM     HTC 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-
HETNAM   2 HTC CARBOXYLIC ACID
FORMUL      HTC    C12 H9 N1 O7 S2

RESIDUE   HTF     37
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C7     4 C8   C6  2H7  3H7  
CONECT      C6     4 C7   C5  2H6  3H6  
CONECT      C5     4 C6   C4  2H5  3H5  
CONECT      C4     4 C5   C3  2H4  3H4  
CONECT      C3     4 C4   C2  2H3  3H3  
CONECT      C2     4 C3   C1  2H2  3H2  
CONECT      C1     3 C2   N    O1  
CONECT      O1     1 C1  
CONECT      N      3 C1   HN   CA  
CONECT      CA     4 N    HA   C    CB  
CONECT      C      3 CA   O    OD  
CONECT      O      1 C   
CONECT      OD     2 C    CG  
CONECT      CG     4 OD  2HG  3HG   CB  
CONECT      CB     4 CA   CG  2HB  3HB  
CONECT      HN     1 N   
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HA     1 CA  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
END
HET    HTF             37
HETSYN     HTF N-OCTANOYL-L-HOMOSERINE LACTONE
HETNAM     HTF N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE
FORMUL      HTF    C12 H21 N1 O3

RESIDUE   HTG     45
CONECT      C1     4 S1   O5   C2   H1  
CONECT      S1     2 C1   C1' 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C1'    4 S1   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6' 1H7' 2H7' 3H7' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    1 C7' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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    HTG             45
HETNAM     HTG HEPTYL 1-THIOHEXOPYRANOSIDE
FORMUL      HTG    C13 H26 O5 S1

RESIDUE   HTI     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   S   1HB  2HB  
CONECT      S      2 CB   CAH 
CONECT      CAH    4 S    OAI  CAJ  HAH 
CONECT      OAI    2 CAH  HAI 
CONECT      CAJ    4 CAH  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  NAL  CAM  HAK 
CONECT      NAL    4 CAK 1HAL 2HAL 3HAL 
CONECT      CAM    3 CAK  OAN  OAO 
CONECT      OAN    1 CAM 
CONECT      OAO    1 CAM 
CONECT      C      3 CA   O    H   
CONECT      O      1 C   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HAH    1 CAH 
CONECT      HAI    1 OAI 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT      HAK    1 CAK 
CONECT     1HAL    1 NAL 
CONECT     2HAL    1 NAL 
CONECT     3HAL    1 NAL 
CONECT      H      1 C   
END
HET    HTI             28
HETNAM     HTI (4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-
HETNAM   2 HTI HOMOSERINATE
FORMUL      HTI    C7 H14 N2 O4 S1

RESIDUE   HTL     50
CONECT      N1*    2 C2*  C6* 
CONECT      C2*    3 N1*  C2A  N3* 
CONECT      C2A    4 C2* 1H2A 2H2A 3H2A 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 N3*  N4*  C5* 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT      C5*    3 C4*  C6*  C35 
CONECT      C6*    3 N1*  C5*  H6* 
CONECT      C35    4 C5*  N3  1H35 2H35 
CONECT      N3     3 C35  C2   C4  
CONECT      C2     3 N3   S1   C1' 
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C4   C5A 
CONECT      C4     3 N3   C5   C4A 
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      C5A    4 C5   C5B 1H5A 2H5A 
CONECT      C5B    4 C5A  O5G 1H5B 2H5B 
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  HO22 
CONECT      O23    2 P2  HO23 
CONECT      C1'    3 C2   O2'  C3' 
CONECT      O2'    1 C1' 
CONECT      C3'    4 C1' 1H3' 2H3' 3H3' 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
CONECT      H6*    1 C6* 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     HO13    1 O13 
CONECT     HO22    1 O22 
CONECT     HO23    1 O23 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
END
HET    HTL             50
HETSYN     HTL 2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-
HETSYN   2 HTL METHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-
HETSYN   3 HTL 1-YL)THIAZOLIUM INNER SALT P,P'-DIOXIDE
HETNAM     HTL 2-ACETYL-THIAMINE DIPHOSPHATE
FORMUL      HTL    C14 H21 N4 O8 P2 S1 1+

RESIDUE   HTM     36
CONECT      O1A    2 H1A  C1  
CONECT      C1     3 O1A  O1B  C2  
CONECT      C2     3 C1   C3   O6  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     4 C3   H4   O4   C5  
CONECT      C5     4 C4   H5   N5   C6  
CONECT      C6     4 C5   H6   O6   O7  
CONECT      C7     4 O7  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   O9  
CONECT      C10    3 N5   O10  C11 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1B    1 C1  
CONECT      O4     2 C4   HO4 
CONECT      O6     2 C2   C6  
CONECT      O7     2 C6   C7  
CONECT      O9     2 C9   HO9 
CONECT      O10    1 C10 
CONECT      H1A    1 O1A 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
END
HET    HTM             36
HETSYN     HTM 3-HYDROXYPROPYL ETHER MIMETIC
HETNAM     HTM 6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY
HETNAM   2 HTM -4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      HTM    C11 H17 N1 O7

RESIDUE   HTO     26
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    HTO             26
HETNAM     HTO HEPTANE-1,2,3-TRIOL
FORMUL      HTO    C7 H16 O3

RESIDUE   HTP     26
CONECT      C1     3 C2   C7   N1  
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   N1   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C1   N18  H7  
CONECT      N17    3 N18  N1   HN7 
CONECT      N18    2 C7   N17 
CONECT      N1     3 C1   C5   N17 
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      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      HN7    1 N17 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    HTP             26
HETNAM     HTP 4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H
HETNAM   2 HTP -[1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM
FORMUL      HTP    C7 H12 N3 O4 1+

RESIDUE   HTQ     41
CONECT      C1     4 C2   C7   N8  1H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O10 1H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   N8  1H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C1   C6  1H7  2H7  
CONECT      N8     3 C1   C5   C9  
CONECT      C9     4 N8  1H9  2H9  3H9  
CONECT      O10    2 C3   C11 
CONECT      C11    3 O10  O12  C13 
CONECT      O12    1 C11 
CONECT      C13    4 C11  C14  O20 1H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    3 C14  C17 1H15 
CONECT      C16    3 C14  C18 1H16 
CONECT      C17    3 C15  C19 1H17 
CONECT      C18    3 C16  C19 1H18 
CONECT      C19    3 C17  C18 1H19 
CONECT      O20    2 C13 1H20 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H1     1 C1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H20    1 O20 
CONECT     1H13    1 C13 
CONECT     1H16    1 C16 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H17    1 C17 
CONECT     1H15    1 C15 
END
HET    HTQ             41
HETSYN     HTQ HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-
HETSYN   2 HTQ BICYCLO[3.2.1]OCT-3-YL ESTER
HETNAM     HTQ HOMOTROPINE
FORMUL      HTQ    C16 H21 N1 O3

RESIDUE   HTR     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG   OH   HB  
CONECT      OH     2 CB   HO  
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HO     1 OH  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HH2    1 CH2 
CONECT      HZ3    1 CZ3 
CONECT      HE3    1 CE3 
xxCONECT      HXT    1 OXT 
END
HET    HTR             28
HETNAM     HTR BETA-HYDROXYTRYPTOPHANE
FORMUL      HTR    C11 H12 N2 O3

RESIDUE   HUB     39
CONECT      C1     3 O1   N1   C2  
CONECT      O1     1 C1  
CONECT      N1     3 C1   C5   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C12 
CONECT      C5     3 N1   C4   C6  
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8   C11  H7  
CONECT      C8     3 C7   C14  H8  
CONECT      C9     4 C10 1H9C 2H9C  C90 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C7   C10  C12  H11 
CONECT      C12    4 C4   C11  N2   C13 
CONECT      N2     3 C12  HA   C90 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C8   C13  C15 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C90    4 C9   N2  1H90 2H90 
CONECT      H1     1 N1  
CONECT      H2     1 C2  
CONECT     1H90    1 C90 
CONECT     2H90    1 C90 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      HA     1 N2  
CONECT      H3     1 C3  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    HUB             39
HETNAM     HUB HUPERZINE B
FORMUL      HUB    C16 H20 N2 O1

RESIDUE   HUP     38
CONECT      C1     3 N1   C2   O1  
CONECT      O1     1 C1  
CONECT      N1     3 C1   C5   HN1 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C12 
CONECT      C5     3 N1   C4   C6  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8   C11  H7  
CONECT      C8     4 C7   C14 1H8  2H8  
CONECT      C9     4 C10 1H9  2H9  3H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C7   C10  C12 
CONECT      C12    4 C4   C11  C13  N2  
CONECT      N2     3 C12 1HN2 2HN2 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H10    1 C10 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    HUP             38
HETNAM     HUP HUPERAINE A
FORMUL      HUP    C15 H20 N2 O1

RESIDUE   HUX     40
CONECT     CL1     1 C1  
CONECT      C1     3CL1   C2   C17 
CONECT      N1     2 C3   C4  
CONECT      C3     3 N1   C2   C15 
CONECT      C4     3 N1   C5   C13 
CONECT      N2     3 C14 1HN2 2HN2 
CONECT      C14    3 N2   C13  C15 
CONECT      C2     3 C1   C3   HC2 
CONECT      C17    3 C1   C16  H17 
CONECT      C15    3 C3   C14  C16 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C13    3 C4   C14  C11 
CONECT      C6     4 C5   C7   C12  HC6 
CONECT      C7     3 C6   C8   HC7 
CONECT      C12    4 C6   C11 1H12 2H12 
CONECT      C8     3 C7   C9   C18 
CONECT      C9     4 C8   C11 1HC9 2HC9 
CONECT      C18    4 C8   C10 1H18 2H18 
CONECT      C11    4 C13  C12  C9   H11 
CONECT      C10    4 C18 1H10 2H10 3H10 
CONECT      C16    3 C17  C15  H16 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HC2    1 C2  
CONECT      H17    1 C17 
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H16    1 C16 
END
HET    HUX             40
HETNAM     HUX 3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-
HETNAM   2 HUX METHANOCYCLOOCTA[B]QUINOLIN-12-AMINE
FORMUL      HUX    C18 H19 N2 CL1

RESIDUE   HV5     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG1  CG2  CG3 
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CG3    4 CB  1HG3 2HG3 3HG3 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     3HG3    1 CG3 
xxCONECT      HXT    1 OXT 
END
HET    HV5             22
HETNAM     HV5 TERT-BUTYLALANINE
FORMUL      HV5    C6 H13 N1 O2

RESIDUE   HV7     22
CONECT      N      3 CB  1HN  2HN  
CONECT      CB     4 N    CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  OH  
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CZ     3 CE1  CE2  OE  
CONECT      OE     2 CZ   CM  
CONECT      CM     4 OE  1HM  2HM  3HM  
CONECT      OH     2 CD1  HOH 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HE1    1 CE1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HOH    1 OH  
END
HET    HV7             22
HETNAM     HV7 1-METHYLAMINE-2-HYDROXY-4-METHOXY-BENZENE
FORMUL      HV7    C8 H11 N1 O2

RESIDUE   HV8     49
CONECT      N      3 CA1 1HN  2HN  
CONECT      CA1    4 N    CB1  CM   HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
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      CM     4 CA1  OH   CA2  HM  
CONECT      OH     2 CM   HOH 
CONECT      N2     3 CA2  CB2  HN2 
CONECT      CA2    4 CM   N2   C    HA2 
CONECT      CB2    4 N2   CG2 1HB2 2HB2 
CONECT      CG2    3 CB2  CD4  CD3 
CONECT      CD4    3 CG2  CE3  HD4 
CONECT      CE3    3 CD4  CZ2  HE3 
CONECT      CD3    3 CG2  CE4  HD3 
CONECT      CE4    3 CD3  CZ2  HE4 
CONECT      CZ2    3 CE3  CE4  OE2 
CONECT      OE2    2 CZ2  CM2 
CONECT      CM2    4 OE2 1HM2 2HM2 3HM2 
CONECT      C      3 CA2  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    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     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD4    1 CD4 
CONECT      HE3    1 CE3 
CONECT      HD3    1 CD3 
CONECT      HE4    1 CE4 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
xxCONECT      HXT    1 OXT 
END
HET    HV8             49
HETNAM     HV8 BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTATINE
FORMUL      HV8    C19 H24 N2 O4

RESIDUE   HWD     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   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C7     4 N1   C8  1H7  2H7  
CONECT      C8     4 C7   N8   C9   H8  
CONECT      N8     3 C8  1H8  2H8  
CONECT      C9     3 C8   O91  O92 
CONECT      O91    1 C9  
CONECT      O92    2 C9  OH92 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H8     1 N8  
CONECT     2H8     1 N8  
CONECT     OH92    1 O92 
END
HET    HWD             23
HETSYN     HWD WILLARDIINE
HETNAM     HWD 2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-
HETNAM   2 HWD PROPIONIC ACID
FORMUL      HWD    C7 H9 N3 O4

RESIDUE   HWG     57
CONECT      C1     3 C6   C2   C26 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C38  C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   C30 
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C12  H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   O13  C10 
CONECT      C10    3 C9   O16  C11 
CONECT      C11    3 C10  C12  C34 
CONECT      C12    3 C7   C11  C39 
CONECT      O13    2 C9   C14 
CONECT      C14    4 O13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  O16 
CONECT      O16    2 C10  C15 
CONECT      C26    4 C1  1H26 2H26 3H26 
CONECT      C30    4 C5  1H30 2H30 3H30 
CONECT      C34    4 C11 1H34 2H34 3H34 
CONECT      C38    3 C3   N40  O42 
CONECT      C39    3 C12  N41  O43 
CONECT      N40    3 C38  N41  C45 
CONECT      N41    3 C39  N40  H41 
CONECT      O42    1 C38 
CONECT      O43    1 C39 
CONECT      C45    4 N40  C46  C50  C54 
CONECT      C46    4 C45 1H46 2H46 3H46 
CONECT      C50    4 C45 1H50 2H50 3H50 
CONECT      C54    4 C45 1H54 2H54 3H54 
CONECT      H41    1 N41 
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    HWG             57
HETSYN     HWG 3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,
HETSYN   2 HWG 3-DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE,
HETSYN   3 HWG BYI6830
HETNAM     HWG N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-
HETNAM   2 HWG 1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE
FORMUL      HWG    C23 H28 N2 O4

RESIDUE   HXA     56
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    HXA             56
HETNAM     HXA DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
FORMUL      HXA    C22 H32 O2

RESIDUE   HXC    101
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      N9     3 C4   C8   C1' 
CONECT      N7     2 C5   C8  
CONECT      N3     2 C2   C4  
CONECT      N1     2 C2   C6  
CONECT      N6     3 C6  1HN6 2HN6 
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'  P3  
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
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 1HPB 2HPB 
CONECT      CPA    4 CPB  CP7  CP9  CP8 
CONECT      CP7    4 CPA  OP3  CP6  HP7 
CONECT      CP9    4 CPA 1HP9 2HP9 3HP9 
CONECT      CP8    4 CPA 1HP8 2HP8 3HP8 
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 1HP5 2HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2  HP1 
CONECT      CP2    4 NP1  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  S   1HP1 2HP1 
CONECT      S      2 CP1  CM1 
CONECT      P3     4 O3'  O31  O32  O33 
CONECT      O31    2 P3   H31 
CONECT      O32    2 P3   H32 
CONECT      O33    1 P3  
CONECT      CM1    3 S    CM2  OM2 
CONECT      CM2    4 CM1  CM3 1HM2 2HM2 
CONECT      CM3    4 CM2  CM4 1HM3 2HM3 
CONECT      OM2    1 CM1 
CONECT      CM4    4 CM3  CM5 1HM4 2HM4 
CONECT      CM5    4 CM4  CM6 1HM5 2HM5 
CONECT      CM6    4 CM5 1HM6 2HM6 3HM6 
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      H12    1 O12 
xxCONECT      H22    1 O22 
xxCONECT      H31    1 O31 
xxCONECT      H32    1 O32 
CONECT     1HPB    1 CPB 
CONECT     2HPB    1 CPB 
CONECT      HP7    1 CP7 
CONECT     1HP8    1 CP8 
CONECT     2HP8    1 CP8 
CONECT     3HP8    1 CP8 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     3HP9    1 CP9 
CONECT      HP3    1 OP3 
CONECT      HP2    1 NP2 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT      HP1    1 NP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
END
HET    HXC            101
HETNAM     HXC HEXANOYL-COENZYME A
FORMUL      HXC    C27 H46 N7 O17 P3 S1

RESIDUE   HXD     39
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2   H3   O8  
CONECT      O8     2 C3   HO8 
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     3 C2   O1   O   
CONECT      O1     2 C1   HO1 
CONECT      O      1 C1  
xxCONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO8    1 O8  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    HXD             39
HETSYN     HXD 3-OH-DODECANOATE
HETNAM     HXD (3R)-3-HYDROXYDODECANOIC ACID
FORMUL      HXD    C12 H24 O3

RESIDUE   HXL     46
CONECT      N1     2 C1   HN1 
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      C1     3 N1   N2   C2  
CONECT      C2     3 C1   C3   C8  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   N3   C6  
CONECT      N3     2 C4   C5  
CONECT      C5     3 N3   N4   C9  
CONECT      N4     3 C5   C6   HN4 
CONECT      C6     3 C4   N4   C7  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C2   C7   H8  
CONECT      C9     3 C5   C14  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  O1  
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C9   C13  H14 
CONECT      O1     2 C12  C15 
CONECT      C15    3 O1   C20  C16 
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  N5   N6  
CONECT      N5     2 C21  HN5 
CONECT      N6     3 C21 1HN6 2HN6 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      HN4    1 N4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      HN5    1 N5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    HXL             46
HETSYN     HXL 2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-
HETSYN   2 HXL BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
HETNAM     HXL 2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]
HETNAM   2 HXL IMIDAZOLE-6-CARBOXIMIDAMIDE
FORMUL      HXL    C21 H18 N6 O1

RESIDUE   HXP     35
CONECT      C1     3 C2   C9A  H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  H4  
CONECT      C4A    3 C4   C9A  O10 
CONECT      O10    2 C4A  C5A 
CONECT      C5A    3 O10  C5   C8A 
CONECT      C5     3 C5A  C6   H5  
CONECT      C6     3 C5   C7   O6  
CONECT      O6     2 C6   HO6 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C8A  H8  
CONECT      C8A    3 C5A  C8   C9  
CONECT      C9     4 C8A  C9A  C1'  H9  
CONECT      C9A    3 C1   C4A  C9  
CONECT      C1'    4 C9   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    3 C2'  O1'  O2' 
CONECT      O1'    1 C3' 
CONECT      O2'    2 C3' 'HO2 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO6    1 O6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     'HO2    1 O2' 
END
HET    HXP             35
HETNAM     HXP 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID
FORMUL      HXP    C16 H14 O5

RESIDUE   HY1     17
CONECT      C1*    3 C2*  C6*  CA  
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      CA     4 C1*  HA1  HA2  C   
CONECT      C      3 CA   H    O   
CONECT      O      1 C   
CONECT      H2     1 C2* 
CONECT      H3     1 C3* 
CONECT      H4     1 C4* 
CONECT      H5     1 C5* 
CONECT      H6     1 C6* 
CONECT      HA1    1 CA  
CONECT      HA2    1 CA  
CONECT      H      1 C   
END
HET    HY1             17
HETNAM     HY1 PHENYLACETALDEHYDE
FORMUL      HY1    C8 H8 O1

RESIDUE   HY3     17
CONECT      C      3 CA   H    O   
CONECT      O      1 C   
CONECT      N      3 CD   HN   CA  
CONECT      CA     4 C    N    CB   HA  
CONECT      CB     4 CA   O1   HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      O1     2 CB   HO1 
CONECT      HO1    1 O1  
CONECT      HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT      H      1 C   
END
HET    HY3             17
HETSYN     HY3 (2S,3S)-3-HYDROXYPYRROLIDINE-2-CARBALDEHYDE
HETNAM     HY3 3-HYDROXYPROLINE
FORMUL      HY3    C5 H9 N1 O2

RESIDUE   HYA     19
CONECT      C1     3 C2   N    O1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   O4  1H4  2H4  
CONECT      N      2 C1   O   
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O      2 N    HO  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO     1 O   
END
HET    HYA             19
HETNAM     HYA 2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID
FORMUL      HYA    C4 H9 N1 O5

RESIDUE   HYB     82
CONECT      S1     4 O2   O3   C36  C38 
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      C4     3 C5   C9   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   C35 
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C4   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      O14    2 C15  HO4 
CONECT      C15    4 O14  C17 1H15 2H15 
CONECT      N16    3 C17  C27  HN6 
CONECT      C17    4 C15  N16  C18  H17 
CONECT      C18    4 C17  C19 1H18 2H18 
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      N25    3 C26  C32  HN5 
CONECT      C26    4 N25  C27  C29  H26 
CONECT      C27    3 N16  C26  O28 
CONECT      O28    1 C27 
CONECT      C29    4 C26  C30  C31  H29 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C32    3 N25  C34  O33 
CONECT      O33    1 C32 
CONECT      C34    4 C32  C35  C36  H34 
CONECT      C35    4 C7   C34 1H35 2H35 
CONECT      C36    4 S1   C34 1H36 2H36 
CONECT      C37    4 C38 1H37 2H37 3H37 
CONECT      C38    4 S1   C37  C39  C40 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      HO4    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HN6    1 N16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      HN5    1 N25 
CONECT      H26    1 C26 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
END
HET    HYB             82
HETNAM     HYB [2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-
HETNAM   2 HYB YL-PROPIONYL-VALINYL]-PHENYLALANINOL
FORMUL      HYB    C32 H42 N2 O5 S1

RESIDUE   HYC    100
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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  C21 1H16 
CONECT      C17    4 C13  C16  O17  H17 
CONECT      O17    2 C17  HO7 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C21    4 C16  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C36 1H28 2H28 
CONECT      C31    4 C32  O34  N49  H31 
CONECT      C32    4 C31  O32  C33  H32 
CONECT      O32    2 C32 1HO2 
CONECT      C33    4 C32  O33  C34  H33 
CONECT      O33    2 C33 1HO3 
CONECT      C34    4 C33  O34  C35  H34 
CONECT      O34    2 C31  C34 
CONECT      C35    4 C34  O35 1H35 2H35 
CONECT      O35    2 C35  C36 
CONECT      C36    3 C28  O35  O36 
CONECT      O36    1 C36 
CONECT      N41    2 C42  C46 
CONECT      C42    3 N41  N43  H42 
CONECT      N43    2 C42  C44 
CONECT      C44    3 N43  C45  N49 
CONECT      C45    3 C44  C46  N47 
CONECT      C46    3 N41  C45  N46 
CONECT      N46    3 C46 1HN4 2HN4 
CONECT      N47    2 C45  C48 
CONECT      C48    3 N47  N49  H48 
CONECT      N49    3 C31  C44  C48 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT      H17    1 C17 
CONECT      HO7    1 O17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H34    1 C34 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H48    1 C48 
CONECT     1HN4    1 N46 
CONECT     2HN4    1 N46 
CONECT      H42    1 C42 
CONECT     1HO2    1 O32 
CONECT     1HO3    1 O33 
END
HET    HYC            100
HETSYN     HYC EM-1745
HETNAM     HYC O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-
HETNAM   2 HYC NONANOYL]ADENOSINE
FORMUL      HYC    C37 H51 N5 O7

RESIDUE   HYD      2
CONECT      O      1 H   
CONECT      H      1 O   
END
HET    HYD              2
HETNAM     HYD HYDROXY GROUP
FORMUL      HYD    H1 O1

RESIDUE   HYF     91
CONECT      C1     3 C37  C38  C39 
CONECT      C2     4 C10 1H02 2H02 3H02 
CONECT      C3     4 C10 1H03 2H03 3H03 
CONECT      C4     4 C5  1H04 2H04 3H04 
CONECT      C5     4 C4   C6   C7  1H05 
CONECT      C6     4 C5  1H06 2H06 3H06 
CONECT      C7     3 C5   O8   C27 
CONECT      O8     1 C7  
CONECT      C9     3 C10  C11 1H09 
CONECT      C10    3 C2   C3   C9  
CONECT      C11    4 C9   C33 1H11 2H11 
CONECT      C12    4 C34 1H12 2H12 3H12 
CONECT      C13    4 C15 1H13 2H13 3H13 
CONECT      C14    4 C15 1H14 2H14 3H14 
CONECT      C15    3 C13  C14  C16 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    4 C16  C31 1H17 2H17 
CONECT      C18    3 O19  C27  C31 
CONECT      O19    1 C18 
CONECT      O20    1 C30 
CONECT      O21    2 C28 1H21 
CONECT      C22    4 C24 1H22 2H22 3H22 
CONECT      C23    4 C24 1H23 2H23 3H23 
CONECT      C24    3 C22  C23  C25 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    4 C25  C29 1H26 2H26 
CONECT      C27    4 C7   C18  C28  C34 
CONECT      C28    3 O21  C27  C29 
CONECT      C29    3 C26  C28  C30 
CONECT      C30    3 O20  C29  C31 
CONECT      C31    4 C17  C18  C30  C32 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C11  C32  C34 1H33 
CONECT      C34    4 C12  C27  C33  C35 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    3 C1   C36 1H37 
CONECT      C38    4 C1  1H38 2H38 3H38 
CONECT      C39    4 C1  1H39 2H39 3H39 
CONECT     1H02    1 C2  
CONECT     2H02    1 C2  
CONECT     3H02    1 C2  
CONECT     1H03    1 C3  
CONECT     2H03    1 C3  
CONECT     3H03    1 C3  
CONECT     1H04    1 C4  
CONECT     2H04    1 C4  
CONECT     3H04    1 C4  
CONECT     1H05    1 C5  
CONECT     1H06    1 C6  
CONECT     2H06    1 C6  
CONECT     3H06    1 C6  
CONECT     1H09    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H21    1 O21 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
END
HET    HYF             91
HETSYN     HYF HYPERFORIN
HETNAM     HYF 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-
HETNAM   2 HYF BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON
HETNAM   3 HYF -3-ENE-2,9-DIONE
FORMUL      HYF    C35 H52 O4

RESIDUE   HYG     73
CONECT      C1     4 C2   C6   O8   H1  
CONECT      C2     4 C1   C3   N7   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   N9   H4  
CONECT      C5     4 C4   C6   O11  H5  
CONECT      C6     4 C1   C5   O18  H6  
CONECT      N7     3 C2  1H7  2H7  
CONECT      O8     2 C1   H8  
CONECT      N9     3 C4   C10  H9  
CONECT      C10    4 N9  1H10 2H10 3H10 
CONECT      O11    2 C5   H11 
CONECT      C12    4 C13  C17  O29  H12 
CONECT      C13    4 C12  O14  O18  H13 
CONECT      O14    2 C13  C15 
CONECT      C15    4 O14  C16  C19  H15 
CONECT      C16    4 C15  C17  O21  H16 
CONECT      C17    4 C12  C16  O22  H17 
CONECT      O18    2 C6   C13 
CONECT      C19    4 C15  O20 1H19 2H19 
CONECT      O20    2 C19  H20 
CONECT      O21    2 C16  H21 
CONECT      O22    2 C17  C23 
CONECT      C23    4 O22  C24  O28  O29 
CONECT      C24    4 C23  C25  O30  H24 
CONECT      C25    4 C24  C26  O31  H25 
CONECT      C26    4 C25  C27  O32  H26 
CONECT      C27    4 C26  O28  C33  H27 
CONECT      O28    2 C23  C27 
CONECT      O29    2 C12  C23 
CONECT      O30    2 C24  H30 
CONECT      O31    2 C25  H31 
CONECT      O32    2 C26  H32 
CONECT      C33    4 C27  C34  N36  H33 
CONECT      C34    4 C33  O35 1H34 2H34 
CONECT      O35    2 C34  H35 
CONECT      N36    3 C33 1H36 2H36 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H7     1 N7  
CONECT     2H7     1 N7  
CONECT      H9     1 N9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 O8  
CONECT      H11    1 O11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 O20 
CONECT      H21    1 O21 
CONECT      H24    1 C24 
CONECT      H30    1 O30 
CONECT      H25    1 C25 
CONECT      H31    1 O31 
CONECT      H26    1 C26 
CONECT      H32    1 O32 
CONECT      H27    1 C27 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H35    1 O35 
CONECT     1H36    1 N36 
CONECT     2H36    1 N36 
END
HET    HYG             73
HETSYN     HYG HYGROMIX, ANTIHELMYCIN, HYDROMYCIN B, DESTOMYSIN,
HETSYN   2 HYG ANTIBIOTIC A-396-II
HETNAM     HYG HYGROMYCIN B
FORMUL      HYG    C20 H37 N3 O13

RESIDUE   HYI     33
CONECT      O      1 C   
CONECT      C      3 O    CA   OXT 
CONECT      OXT    2 C    HXT 
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   C5  
CONECT      C5     4 SD   C4  1H5  2H5  
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   N1  
CONECT      O2     1 C2  
CONECT      N1     3 C2   O1   HN1 
CONECT      O1     2 N1   HO1 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      HN1    1 N1  
CONECT      HO1    1 O1  
CONECT      HXT    1 OXT 
END
HET    HYI             33
HETNAM     HYI (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-
HETNAM   2 HYI HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID
FORMUL      HYI    C8 H16 N2 O6 S1

RESIDUE   HYM     29
CONECT      CAI    4 CAH  CAJ 1HAI 2HAI 
CONECT      CAH    4 CAI  NAG 1HAH 2HAH 
CONECT      NAG    3 CAH  CAF  HAG 
CONECT      CAF    3 NAG  CAD  OAK 
CONECT      OAK    1 CAF 
CONECT      CAD    3 CAF  CAE  NAC 
CONECT      NAC    3 CAD  HAC  CAA 
CONECT      CAA    3 NAC CLA   CAB 
CONECT     CLA     1 CAA 
CONECT      CAB    3 CAA  CAE CLB  
CONECT     CLB     1 CAB 
CONECT      CAE    3 CAD  CAB  CAJ 
CONECT      CAJ    3 CAI  CAE  CAL 
CONECT      CAL    3 CAJ  CAM  NAP 
CONECT      NAP    3 CAL  CAO  HAP 
CONECT      CAM    3 CAL  NAN  OAR 
CONECT      OAR    1 CAM 
CONECT      NAN    2 CAM  CAO 
CONECT      CAO    3 NAP  NAN  NAQ 
CONECT      NAQ    3 CAO 1HAQ 2HAQ 
CONECT     1HAQ    1 NAQ 
CONECT     2HAQ    1 NAQ 
CONECT      HAP    1 NAP 
CONECT      HAC    1 NAC 
CONECT      HAG    1 NAG 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
END
HET    HYM             29
HETNAM     HYM (4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-
HETNAM   2 HYM YLIDENE)-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]
HETNAM   3 HYM AZEPIN-8(1H)-ONE
FORMUL      HYM    C11 H9 N5 O2 CL2

RESIDUE   HYP     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  1HB  2HB  
CONECT      CG     4 CB   CD   OD   HG  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      OD     2 CG   HOD 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HOD    1 OD  
CONECT      HG     1 CG  
xxCONECT      HXT    1 OXT 
END
HET    HYP             18
HETSYN     HYP HYDROXYPROLINE
HETNAM     HYP 4-HYDROXYPROLINE
FORMUL      HYP    C5 H9 N1 O3

RESIDUE   HYQ     45
CONECT      C1     4 C2   H1   C4   C3  
CONECT      C4     3 C1   N9   O10 
CONECT      O10    1 C4  
CONECT      N9     3 C4   C14  C6  
CONECT      C14    3 N9   C16  C15 
CONECT      C16    3 C14  C19  H16 
CONECT      C19    3 C16  C20  H19 
CONECT      C20    3 C19  N23  C17 
CONECT      N23    3 C20  O26  O25 
CONECT      O26    2 N23  H26 
CONECT      O25    1 N23 
CONECT      C17    3 C20  C21  C15 
CONECT      C21    3 C17  C24  H21 
CONECT      C24    3 C21  C22  H24 
CONECT      C22    3 C24  C18  H22 
CONECT      C18    3 C22  C15  H18 
CONECT      C15    3 C14  C17  C18 
CONECT      C6     3 N9   O13  C2  
CONECT      O13    1 C6  
CONECT      C2     4 C1   C6   H2   C5  
CONECT      C5     4 C2   C11  H5   C12 
CONECT      C12    4 C5  1H12 2H12  C8  
CONECT      C8     4 C12  C3  1H8  2H8  
CONECT      C3     4 C1   C8   H3   C7  
CONECT      C7     4 C3  1H7  2H7   C11 
CONECT      C11    4 C5   C7  1H11 2H11 
CONECT      H26    1 O26 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H5     1 C5  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H18    1 C18 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H21    1 C21 
END
HET    HYQ             45
HETSYN     HYQ (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-
HETSYN   2 HYQ 2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,
HETSYN   3 HYQ 3(2H)-DIONE
HETNAM     HYQ REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-
HETNAM   2 HYQ NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
FORMUL      HYQ    C20 H19 N2 O4 1+

RESIDUE   I       36
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT      H2     1 C2  
CONECT      H3T    1 O3* 
END
HET    I               36
HETNAM     I   INOSINIC ACID
FORMUL      I      C10 H13 N4 O8 P1

RESIDUE   I01     63
CONECT      F96    1 C76 
CONECT      C76    3 F96  C75  C71 
CONECT      C75    3 C76  O95  C74 
CONECT      O95    2 C75  C98 
CONECT      C98    4 O95 1H98 2H98 3H98 
CONECT      C74    3 C75  C73  H74 
CONECT      C73    3 C74  C72  H73 
CONECT      C72    3 C73  C71  O92 
CONECT      O92    2 C72  H92 
CONECT      C71    3 C76  C72  C61 
CONECT      C61    3 C71  O62  C54 
CONECT      O62    1 C61 
CONECT      C54    3 C61  C53  C55 
CONECT      C55    3 C54  C56  H55 
CONECT      C56    3 C55  C51  H56 
CONECT      C53    3 C54  C52  H53 
CONECT      C52    3 C53  C51  H52 
CONECT      C51    3 C56  C52  C42 
CONECT      C42    3 C51  O43  O41 
CONECT      O43    1 C42 
CONECT      O41    2 C42  C37 
CONECT      C37    4 O41  C36  C31  H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  N33 1H34 2H34 
CONECT      N33    3 C34  C32  H33 
CONECT      C32    4 N33  C31 1H32 2H32 
CONECT      C31    4 C37  C32  N23  H31 
CONECT      N23    3 C31  C21  H23 
CONECT      C21    3 N23  O22  C14 
CONECT      O22    1 C21 
CONECT      C14    3 C21  C15  C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  N11  H12 
CONECT      N11    2 C12  C16 
CONECT      C16    3 N11  C15  H16 
CONECT      C15    3 C14  C16  H15 
CONECT     1H98    1 C98 
CONECT     2H98    1 C98 
CONECT     3H98    1 C98 
CONECT      H92    1 O92 
CONECT      H73    1 C73 
CONECT      H74    1 C74 
CONECT      H53    1 C53 
CONECT      H52    1 C52 
CONECT      H56    1 C56 
CONECT      H55    1 C55 
CONECT      H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 N33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H23    1 N23 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
END
HET    I01             63
HETNAM     I01 (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC
HETNAM   2 I01 ACID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL
HETNAM   3 I01 ESTER
FORMUL      I01    C27 H26 N3 O6 F1

RESIDUE   I02     69
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C7   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   F1  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C2   N1   C17  H7  
CONECT      N1     3 C7   C8   HN1 
CONECT      C8     3 N1   C9   O1  
CONECT      C9     3 C8   C14  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  C29 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  N2   C14 
CONECT      C14    3 C9   C13  H14 
CONECT      N2     3 C13  C16  S1  
CONECT      S1     4 N2   C15  O3   O2  
CONECT      C15    4 S1  1H15 2H15 3H15 
CONECT      C16    4 N2  1H16 2H16 3H16 
CONECT      O1     1 C8  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      C17    4 C7  1H17 2H17 3H17 
CONECT      F1     1 C5  
CONECT      C20    4 C30  C22  C21  N3  
CONECT      N3     3 C20 1HN3 2HN3 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C26 1H22 2H22 
CONECT      C23    3 C28  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C22  C25  C27 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C23  C27  H28 
CONECT      N35    2 N4   C30 
CONECT      N4     2 N35  C29 
CONECT      C29    3 C11  N4   O4  
CONECT      O4     2 C29  C30 
CONECT      C30    3 C20  N35  O4  
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      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
END
HET    I02             69
HETNAM     I02 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-
HETNAM   2 I02 OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-
HETNAM   3 I02 [METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
FORMUL      I02    C28 H30 N5 O4 F1 S1

RESIDUE   I03     71
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C7   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   F1  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C2   N1   C17  H7  
CONECT      N1     3 C7   C8   HN1 
CONECT      C8     3 N1   C9   O1  
CONECT      C9     3 C8   C14  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  C18 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  N2   C14 
CONECT      C14    3 C9   C13  H14 
CONECT      N2     3 C13  C16  S1  
CONECT      S1     4 N2   C15  O3   O2  
CONECT      C15    4 S1  1H15 2H15 3H15 
CONECT      C16    4 N2  1H16 2H16 3H16 
CONECT      O1     1 C8  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      C17    4 C7  1H17 2H17 3H17 
CONECT      F1     1 C5  
CONECT      C18    3 C11  O5   O4  
CONECT      O4     2 C18  C19 
CONECT      O5     1 C18 
CONECT      C19    4 O4   C20 1H19 2H19 
CONECT      C20    4 C19  C22  C21  N3  
CONECT      N3     3 C20 1HN3 2HN3 
CONECT      C21    4 C20  O6  1H21 2H21 
CONECT      C22    4 C20  C26 1H22 2H22 
CONECT      C23    3 C28  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C22  C25  C27 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C23  C27  H28 
CONECT      O6     2 C21  HO6 
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      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      HO6    1 O6  
END
HET    I03             71
HETSYN     I03 N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{
HETSYN   2 I03 [(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-
HETSYN   3 I03 (METHYLSULFONYL)AMINO]}ISOPHTHALIMIDE
HETNAM     I03 (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-
HETNAM   2 I03 FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-
HETNAM   3 I03 [METHYL(METHYLSULFONYL)AMINO]BENZOATE
FORMUL      I03    C28 H32 N3 O6 F1 S1

RESIDUE   I04     64
CONECT      F96    1 C76 
CONECT      C76    3 F96  C71  C75 
CONECT      C75    3 C76  O95  C74 
CONECT      O95    2 C75  C98 
CONECT      C98    4 O95 1H98 2H98 3H98 
CONECT      C74    3 C75  H74  C73 
CONECT      C73    3 C74  C72  H73 
CONECT      C72    3 C73  O92  C71 
CONECT      O92    2 C72  H92 
CONECT      C71    3 C76  C72  C61 
CONECT      C61    3 C71  O62  C54 
CONECT      O62    1 C61 
CONECT      C54    3 C61  C53  C55 
CONECT      C55    3 C54  C56  H55 
CONECT      C56    3 C55  C51  H56 
CONECT      C53    3 C54  H53  C52 
CONECT      C52    3 C53  H52  C51 
CONECT      C51    3 C56  C52  C42 
CONECT      C42    3 C51  O43  N41 
CONECT      O43    1 C42 
CONECT      N41    3 C42  H41  C37 
CONECT      C37    4 N41  H37  C36  C31 
CONECT      C36    4 C37 1H36 2H36  C35 
CONECT      C35    4 C36 1H35 2H35  C34 
CONECT      C34    4 C35 1H34 2H34  N33 
CONECT      N33    3 C34  H33  C32 
CONECT      C32    4 N33 1H32 2H32  C31 
CONECT      C31    4 C37  C32  H31  N23 
CONECT      N23    3 C31  H23  C21 
CONECT      C21    3 N23  O22  C14 
CONECT      O22    1 C21 
CONECT      C14    3 C21  C15  C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  N11  H12 
CONECT      N11    2 C12  C16 
CONECT      C16    3 N11  C15  H16 
CONECT      C15    3 C14  C16  H15 
CONECT      H92    1 O92 
CONECT     1H98    1 C98 
CONECT     2H98    1 C98 
CONECT     3H98    1 C98 
CONECT      H74    1 C74 
CONECT      H73    1 C73 
CONECT      H53    1 C53 
CONECT      H52    1 C52 
CONECT      H56    1 C56 
CONECT      H55    1 C55 
CONECT      H41    1 N41 
CONECT      H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 N33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H23    1 N23 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
END
HET    I04             64
HETNAM     I04 N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)
HETNAM   2 I04 -BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE
FORMUL      I04    C27 H27 N4 O5 F1

RESIDUE   I05     64
CONECT      F96    1 C76 
CONECT      C76    3 F96  C71  C75 
CONECT      C75    3 C76  O95  C74 
CONECT      O95    2 C75  C97 
CONECT      C97    4 O95 1H97 2H97 3H97 
CONECT      C74    3 C75  H74  C73 
CONECT      C73    3 C74  C72  H73 
CONECT      C72    3 C73  O92  C71 
CONECT      O92    2 C72  H92 
CONECT      C71    3 C76  C72  C61 
CONECT      C61    3 C71  O62  C54 
CONECT      O62    1 C61 
CONECT      C54    3 C61  C53  C55 
CONECT      C55    3 C54  C56  H55 
CONECT      C56    3 C55  C51  H56 
CONECT      C53    3 C54  H53  C52 
CONECT      C52    3 C53  H52  C51 
CONECT      C51    3 C56  C52  C42 
CONECT      C42    4 C51 1H42 2H42  O41 
CONECT      O41    2 C42  C37 
CONECT      C37    4 O41  H37  C36  C31 
CONECT      C36    4 C37 1H36 2H36  C35 
CONECT      C35    4 C36 1H35 2H35  C34 
CONECT      C34    4 C35 1H34 2H34  N33 
CONECT      N33    3 C34  H33  C32 
CONECT      C32    4 N33 1H32 2H32  C31 
CONECT      C31    4 C37  C32  H31  N23 
CONECT      N23    3 C31  H23  C21 
CONECT      C21    3 N23  O22  C14 
CONECT      O22    1 C21 
CONECT      C14    3 C21  C15  C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  N11  H12 
CONECT      N11    2 C12  C16 
CONECT      C16    3 N11  C15  H16 
CONECT      C15    3 C14  C16  H15 
CONECT      H92    1 O92 
CONECT     1H97    1 C97 
CONECT     2H97    1 C97 
CONECT     3H97    1 C97 
CONECT      H74    1 C74 
CONECT      H73    1 C73 
CONECT      H53    1 C53 
CONECT      H52    1 C52 
CONECT      H56    1 C56 
CONECT      H55    1 C55 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 N33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H23    1 N23 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
END
HET    I05             64
HETNAM     I05 (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)
HETNAM   2 I05 -BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE
FORMUL      I05    C27 H28 N3 O5 F1

RESIDUE   I06     34
CONECT      C7     3 C8   C12 1H7  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10  C13 
CONECT      C10    3 C9   C11  C16 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C7   C11 1H12 
CONECT      C13    3 C9   O13  N14 
CONECT      O13    1 C13 
CONECT      N14    3 C13  N15  CA  
CONECT      N15    3 N14  C16  H15 
CONECT      C16    3 C10  N15  O16 
CONECT      O16    1 C16 
CONECT      CA     4 N14  CB  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CD2    3 CG   CE2 1HD2 
CONECT      CE1    3 CD1  CZ  1HE1 
CONECT      CE2    3 CD2  CZ  1HE2 
CONECT      CZ     3 CE1  CE2 1HZ  
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT      H15    1 N15 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD1    1 CD1 
CONECT     1HE1    1 CE1 
CONECT     1HZ     1 CZ  
CONECT     1HE2    1 CE2 
CONECT     1HD2    1 CD2 
END
HET    I06             34
HETNAM     I06 2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE
FORMUL      I06    C16 H14 N2 O2

RESIDUE   I08     64
CONECT      F96    1 C76 
CONECT      C76    3 F96  C71  C75 
CONECT      C75    3 C76  O95  C74 
CONECT      O95    2 C75  C98 
CONECT      C98    4 O95 1H98 2H98 3H98 
CONECT      C74    3 C75  H74  C73 
CONECT      C73    3 C74  C72  H73 
CONECT      C72    3 C73  O92  C71 
CONECT      O92    2 C72  H92 
CONECT      C71    3 C76  C72  C61 
CONECT      C61    3 C71  O62  C54 
CONECT      O62    1 C61 
CONECT      C54    3 C61  C53  C55 
CONECT      C55    3 C54  C56  H55 
CONECT      C56    3 C55  C51  H56 
CONECT      C53    3 C54  H53  C52 
CONECT      C52    3 C53  H52  C51 
CONECT      C51    3 C56  C52  C42 
CONECT      C42    3 C51  H42  C41 
CONECT      C41    3 C42  H41  C37 
CONECT      C37    4 C41  H37  C36  C31 
CONECT      C36    4 C37 1H36 2H36  C35 
CONECT      C35    4 C36 1H35 2H35  C34 
CONECT      C34    4 C35 1H34 2H34  N33 
CONECT      N33    3 C34  H33  C32 
CONECT      C32    4 N33 1H32 2H32  C31 
CONECT      C31    4 C37  C32  H31  N23 
CONECT      N23    3 C31  H23  C21 
CONECT      C21    3 N23  O22  C14 
CONECT      O22    1 C21 
CONECT      C14    3 C21  C15  C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  N11  H12 
CONECT      N11    2 C12  C16 
CONECT      C16    3 N11  C15  H16 
CONECT      C15    3 C14  C16  H15 
CONECT      H92    1 O92 
CONECT     1H98    1 C98 
CONECT     2H98    1 C98 
CONECT     3H98    1 C98 
CONECT      H74    1 C74 
CONECT      H73    1 C73 
CONECT      H53    1 C53 
CONECT      H52    1 C52 
CONECT      H56    1 C56 
CONECT      H55    1 C55 
CONECT      H42    1 C42 
CONECT      H41    1 C41 
CONECT      H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 N33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H23    1 N23 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
END
HET    I08             64
HETNAM     I08 (3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY
HETNAM   2 I08 -BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE
FORMUL      I08    C28 H28 N3 O4 F1

RESIDUE   I0G     39
CONECT      C4     4 C23  C6   C2   H4  
CONECT      C6     3 C4   C7   C12 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   O9   C10 
CONECT      C10    3 C8   C11  H10 
CONECT      C17    3 C16  C18  H17 
CONECT      C21    3 C22  C19  H21 
CONECT      C22    3 C21  C16  H22 
CONECT      C24    4 C23  C1  1H24 2H24 
CONECT      C1     4 C24  C2  1H1  2H1  
CONECT      C2     4 C4   C1   C14  H2  
CONECT      O9     2 C8   HO9 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C6   C11  O13 
CONECT      O13    2 C12  C14 
CONECT      C14    4 C2   O13  C16  H14 
CONECT      C16    3 C17  C22  C14 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C21  C18  O20 
CONECT      O20    2 C19 HO20 
CONECT      C23    4 C4   C24 1H23 2H23 
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H17    1 C17 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO9    1 O9  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H18    1 C18 
CONECT     HO20    1 O20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
END
HET    I0G             39
HETNAM     I0G (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-
HETNAM   2 I0G HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
FORMUL      I0G    C18 H18 O3

RESIDUE   I10     65
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C7   C4  
CONECT      C7     3 C3   C8   C12 
CONECT      C8     3 C7   C9   H8  
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  C16  H13 
CONECT      C14    3 C13  N29  O15 
CONECT      C16    4 C13  C17 1H16 2H16 
CONECT      C20    4 C17 1H20 2H20 3H20 
CONECT      C24    4 C17 1H24 2H24 3H24 
CONECT      N29    3 C14  C30  HN2 
CONECT      C30    4 N29  C31 1H30 2H30 
CONECT      C31    4 C30  C35  O34  H31 
CONECT      C35    4 C31  N36 1H35 2H35 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      O15    1 C14 
CONECT      C17    4 C16  C20  C24  H17 
CONECT      O34    2 C31  HO3 
CONECT      N36    3 C35  S39  HN3 
CONECT      S39    4 N36  O40  O41  C42 
CONECT      O40    1 S39 
CONECT      O41    1 S39 
CONECT      C42    3 S39  N43  C47 
CONECT      N43    2 C42  C44 
CONECT      C44    3 N43  C45  H44 
CONECT      C45    3 C44  C46  H45 
CONECT      C46    3 C45  C47  H46 
CONECT      C47    3 C42  C46  H47 
CONECT      H1     1 C1  
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      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      HN2    1 N29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H17    1 C17 
CONECT      HO3    1 O34 
CONECT      HN3    1 N36 
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT      H47    1 C47 
END
HET    I10             65
HETNAM     I10 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-
HETNAM   2 I10 PYRIDYLSULFONYL)AMINO-2-PROPANONE
FORMUL      I10    C26 H31 N3 O4 S1

RESIDUE   I11     68
CONECT      C1     4 C2   C6  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   S19  H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      S19    4 C3   N20  O43  O44 
CONECT      O43    1 S19 
CONECT      O44    1 S19 
CONECT      N20    3 S19  C21  H20 
CONECT      C21    4 N20  C22 1H21 2H21 
CONECT      C22    3 C21  N23  O42 
CONECT      O42    1 C22 
CONECT      N23    3 C22  C24  H23 
CONECT      C24    4 N23  C25  C34  H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  N27 1H26 2H26 
CONECT      N27    3 C26  C28  H27 
CONECT      C28    3 N27  C29  C33 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  N31  H30 
CONECT      N31    3 C30  C32  H31 
CONECT      C32    3 N31  C33  H32 
CONECT      C33    3 C28  C32  H33 
CONECT      C34    3 C24  N35  O41 
CONECT      O41    1 C34 
CONECT      N35    3 C34  C36  C40 
CONECT      C36    4 N35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 N35  C39 1H40 2H40 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H20    1 N20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H23    1 N23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 N27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 N31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
END
HET    I11             68
HETNAM     I11 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-
HETNAM   2 I11 AMINOMETHYL]ALANYL]PIPERIDINE
FORMUL      I11    C22 H36 N5 O4 S1 1+

RESIDUE   I12     90
CONECT      N1     2 C1   O1  
CONECT      C1     3 N1   C5   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   O1   C4  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      O1     2 N1   C3  
CONECT      C5     3 C1   N2   O2  
CONECT      O2     1 C5  
CONECT      N2     3 C5   C6   HN2 
CONECT      C6     4 N2   C7   H6   C8  
CONECT      C7     3 C6   N3   O3  
CONECT      O3     1 C7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      N3     3 C7   C9   HN3 
CONECT      C9     4 N3   C13  H9   C10 
CONECT      C10    4 C9   H10  C11  C12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C13    3 C9   N4   O4  
CONECT      O4     1 C13 
CONECT      N4     3 C13  C14  HN4 
CONECT      C14    4 N4   C19  H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15  H16  C17  C18 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    3 C14  N5   O5  
CONECT      O5     1 C19 
CONECT      N5     3 C19  C20  HN5 
CONECT      C20    4 N5   C26  H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  O6   O7  
CONECT      O6     1 C23 
CONECT      O7     2 C23  C24 
CONECT      C24    4 O7  1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C20  C27 1H26 2H26 
CONECT      C27    4 C26  C30  H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28  N6  1H29 2H29 
CONECT      N6     3 C29  HN6  C30 
CONECT      C30    3 C27  N6   O8  
CONECT      O8     1 C30 
CONECT      HN6    1 N6  
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H20    1 C20 
CONECT      HN5    1 N5  
CONECT      H14    1 C14 
CONECT      HN4    1 N4  
CONECT      H9     1 C9  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    I12             90
HETSYN     I12 (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-
HETSYN   2 I12 METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-
HETSYN   3 I12 BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN
HETSYN   4 I12 -3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
HETNAM     I12 N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-
HETNAM   2 I12 N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-
HETNAM   3 I12 YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
FORMUL      I12    C30 H46 N6 O8

RESIDUE   I17     61
CONECT      C26    4 N9   C30  C27 1H26 
CONECT      N9     3 C26  C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   N10 
CONECT      C6     3 N1   C5   N18 
CONECT      N1     2 C2   C6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7  1H8  
CONECT      N18    3 C6   C19 1H18 
CONECT      C19    4 N18  C20 1H19 2H19 
CONECT      C25    3 C24  C20 1H25 
CONECT      C24    3 C25  C23 1H24 
CONECT      C23    3 C24  C22 1H23 
CONECT      C22    3 C23  C21 1H22 
CONECT      C21    3 C22  C20 1H21 
CONECT      C20    3 C19  C25  C21 
CONECT      N10    3 C2   C11 1H10 
CONECT      C11    4 N10  C16  C12 1H11 
CONECT      C14    4 C15  C13  N17 1H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      N17    3 C14 1H17 2H17 
CONECT      C30    4 C26  C29 1H30 2H30 
CONECT      C29    4 C30  C28 1H29 2H29 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C29  C27 1H28 2H28 
CONECT     1H17    1 N17 
CONECT     2H17    1 N17 
CONECT     1H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H10    1 N10 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H8     1 C8  
END
HET    I17             61
HETNAM     I17 2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-
HETNAM   2 I17 CYCLOPENTYLPURINE
FORMUL      I17    C23 H31 N7

RESIDUE   I1H     64
CONECT      C1     3 C2   C6   O7  
CONECT      C2     3 C1   C3   O8  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C23 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      O7     2 C1   C7  
CONECT      O8     2 C2   C9  
CONECT      C9     4 O8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C13 1H10 2H10 
CONECT      C13    3 C10  C16  C20 
CONECT      C16    3 C13  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19 CL22 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C13  C19 CL21 
CONECT     CL21    1 C20 
CONECT     CL22    1 C18 
CONECT      C23    3 C4   N24  O52 
CONECT      N24    3 C23  C25  H24 
CONECT      C25    4 N24  C26 1H25 2H25 
CONECT      C26    4 C25  C29  C33  H26 
CONECT      C29    4 C26  C30 1H29 2H29 
CONECT      C30    4 C29  N31 1H30 2H30 
CONECT      N31    3 C30  C32  C43 
CONECT      C32    4 N31  C33 1H32 2H32 
CONECT      C33    4 C26  C32 1H33 2H33 
CONECT      C43    3 N31  C44  C48 
CONECT      C44    3 C43  C45  H44 
CONECT      C45    3 C44  N46  H45 
CONECT      N46    2 C45  C47 
CONECT      C47    3 N46  C48  H47 
CONECT      C48    3 C43  C47  H48 
CONECT      O52    1 C23 
CONECT      C7     4 O7  1H7C 2H7C 3H7C 
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H24    1 N24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H44    1 C44 
CONECT      H48    1 C48 
CONECT      H45    1 C45 
CONECT      H47    1 C47 
END
HET    I1H             64
HETNAM     I1H 3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-
HETNAM   2 I1H PYRIDIN-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE
FORMUL      I1H    C27 H29 N3 O3 CL2

RESIDUE   I1N     22
CONECT      C1     3 C2   C6   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 C1   C5   O6   H6  
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      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      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    I1N             22
HETNAM     I1N (2S,3R,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXANONE
FORMUL      I1N    C6 H10 O6

RESIDUE   I1P     56
CONECT      C22    3 C17  C21  H22 
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C7     3 C10  C9   N4  
CONECT      C6     3 C1   N5   H6  
CONECT      C3     3 C2   N4   N8  
CONECT      N5     2 C6   N4  
CONECT      C11    3 C10  C13  H11 
CONECT      C10    3 C7   C11  N15 
CONECT      C9     3 C7   N8   H9  
CONECT      C17    3 C22  C18  N16 
CONECT      C14    3 N15  N13  N16 
CONECT      C13    3 C11  N13  H13 
CONECT      N15    2 C10  C14 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  S23 
CONECT      N4     3 C7   C3   N5  
CONECT      N8     2 C3   C9  
CONECT      N13    2 C14  C13 
CONECT      N16    3 C17  C14  H16 
CONECT      C21    3 C22  C20  H21 
CONECT      S23    4 C20  N24  O31  O32 
CONECT      N24    3 S23  C25  H24 
CONECT      C25    4 N24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  N28 1H27 2H27 
CONECT      N28    3 C27  C29  C30 
CONECT      C29    4 N28 1H29 2H29 3H29 
CONECT      C30    4 N28 1H30 2H30 3H30 
CONECT      O31    1 S23 
CONECT      O32    1 S23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H18    1 C18 
CONECT      H16    1 N16 
CONECT      H19    1 C19 
CONECT      H24    1 N24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    I1P             56
HETSYN     I1P N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]
HETSYN   2 I1P PYRIDAZIN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
HETNAM     I1P 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-
FORMUL      I1P    C21 H24 N8 O2 S1

RESIDUE   I2P     39
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   HO1 
CONECT      O2     2 C2   P2  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   P4  
CONECT      O5     2 C5   P5  
CONECT      O6     2 C6   HO6 
CONECT      P2     4 O2   O21  O22  O23 
CONECT      O21    1 P2  
CONECT      O22    2 P2  2HO2 
CONECT      O23    2 P2  3HO2 
CONECT      P4     4 O4   O41  O42  O43 
CONECT      O41    1 P4  
CONECT      O42    2 P4  2HO4 
CONECT      O43    2 P4  3HO4 
CONECT      P5     4 O5   O51  O52  O53 
CONECT      O51    1 P5  
CONECT      O52    2 P5  2HO5 
CONECT      O53    2 P5  3HO5 
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      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
xxCONECT     2HO2    1 O22 
xxCONECT     3HO2    1 O23 
xxCONECT     2HO4    1 O42 
xxCONECT     3HO4    1 O43 
xxCONECT     2HO5    1 O52 
xxCONECT     3HO5    1 O53 
END
HET    I2P             39
HETSYN     I2P D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE
HETNAM     I2P D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE
FORMUL      I2P    C6 H15 O15 P3

RESIDUE   I3A     18
CONECT      O      1 C3* 
CONECT      C3*    3 O    C3   H3* 
CONECT      C3     3 C3*  C2   C9  
CONECT      C2     3 C3   N    H2  
CONECT      N      3 C2   C8   HN  
CONECT      C8     3 N    C9   C7  
CONECT      C9     3 C3   C8   C4  
CONECT      C4     3 C9   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C8   C6   H7  
CONECT      H3*    1 C3* 
CONECT      H2     1 C2  
CONECT      HN     1 N   
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
END
HET    I3A             18
HETNAM     I3A 1H-INDOLE-3-CARBALDEHYDE
FORMUL      I3A    C9 H7 N1 O1

RESIDUE   I3N     42
CONECT      C1     4 O2  1H1  2H1  3H1  
CONECT      O2     2 C1   C3  
CONECT      C3     3 O2   C4   C8  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C11 
CONECT      C6     3 C5   C7   N9  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C3   C7   H8  
CONECT      N9     3 C6   C10  C17 
CONECT      C10    3 N9   C11  C16 
CONECT      C11    3 C5   C10  C12 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  O14  O15 
CONECT      O14    2 C13  HXT 
CONECT      O15    1 C13 
CONECT      C16    4 C10 1H16 2H16 3H16 
CONECT      C17    4 N9   C18 1H17 2H17 
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H23    1 C23 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      HXT    1 O14 
CONECT      H20    1 C20 
END
HET    I3N             42
HETNAM     I3N 1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID
FORMUL      I3N    C19 H19 N1 O3

RESIDUE   I3P     39
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   P5  
CONECT      O6     2 C6   HO6 
CONECT      P1     4 O1   O11  O12  O13 
CONECT      O11    1 P1  
CONECT      O12    2 P1  2HO1 
CONECT      O13    2 P1  3HO1 
CONECT      P4     4 O4   O41  O42  O43 
CONECT      O41    1 P4  
CONECT      O42    2 P4  2HO4 
CONECT      O43    2 P4  3HO4 
CONECT      P5     4 O5   O51  O52  O53 
CONECT      O51    1 P5  
CONECT      O52    2 P5  2HO5 
CONECT      O53    2 P5  3HO5 
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      HO6    1 O6  
xxCONECT     2HO1    1 O12 
xxCONECT     3HO1    1 O13 
xxCONECT     2HO4    1 O42 
xxCONECT     3HO4    1 O43 
xxCONECT     2HO5    1 O52 
xxCONECT     3HO5    1 O53 
END
HET    I3P             39
HETNAM     I3P D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE
FORMUL      I3P    C6 H15 O15 P3

RESIDUE   I3S     39
CONECT      O11    2 P3   H11 
CONECT      P3     4 O11  O3   O12  O10 
CONECT      O12    2 P3   H12 
CONECT      O10    1 P3  
CONECT      O3     2 P3   C3  
CONECT      C3     4 O3   C4   C2   H3  
CONECT      C2     4 C3   O2   C1   H2  
CONECT      O2     2 C2   HO2 
CONECT      C1     4 C2   C6   O1   H1  
CONECT      O1     2 C1   P1  
CONECT      P1     4 O1   OP2  OP3  OP1 
CONECT      OP2    1 P1  
CONECT      OP3    2 P1   HP3 
CONECT      OP1    2 P1   HP1 
CONECT      C6     4 C1   O6   C5   H6  
CONECT      O6     2 C6   HO6 
CONECT      C5     4 C6   O5   C4   H5  
CONECT      O5     2 C5   HO5 
CONECT      C4     4 C3   C5   O4   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      HO6    1 O6  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT      H4     1 C4  
xxCONECT      HP5    1 OP5 
xxCONECT      HP6    1 OP6 
CONECT      H3     1 C3  
xxCONECT      H11    1 O11 
xxCONECT      H12    1 O12 
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
xxCONECT      HP3    1 OP3 
xxCONECT      HP1    1 OP1 
END
HET    I3S             39
HETNAM     I3S (1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL
FORMUL      I3S    C6 H15 O15 P3

RESIDUE   I40     42
CONECT      C1     4 C2   C10 2H1  1H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C11 2H4  1H4  
CONECT      C5     3 C11  C12  N2  
CONECT      C6     3 C7   C12  H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C13  H9  
CONECT      N1     2 C10  C13 
CONECT      C10    3 C1   N1   C11 
CONECT      C11    3 C4   C5   C10 
CONECT      C12    3 C5   C6   C13 
CONECT      C13    3 C9   N1   C12 
CONECT      N2     3 C5   C14 1H2N 
CONECT      I1     1 C17 
CONECT      C14    4 N2   C15 2H14 1H14 
CONECT      C15    3 C14  C16  C20 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 I1   C16  C18 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C15  C19  H20 
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H2N    1 N2  
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
END
HET    I40             42
HETNAM     I40 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
FORMUL      I40    C20 H19 N2 I1 1+

RESIDUE   I42      6
CONECT      V      4 OV1  OV2  OV3  OV4 
CONECT      OV1    1 V   
CONECT      OV2    1 V   
CONECT      OV3    1 V   
CONECT      OV4    2 V    HV4 
CONECT      HV4    1 OV4 
END
HET    I42              6
HETSYN     I42 VANADATE
HETNAM     I42 HYDROXY(DIOXIDO)OXOVANADIUM
FORMUL      I42    H1 O4 V1 2-

RESIDUE   I48     49
CONECT      N1     3 C2   C6   H1  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   NA1 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      NA1    3 C4   CA2  HA1 
CONECT      CA2    4 NA1  CA3 1HA2 2HA2 
CONECT      CA3    4 CA2  OA4 1HA3 2HA3 
CONECT      OA4    2 CA3  C21 
CONECT      C21    3 OA4  C22  C26 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  NB1 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  C27 
CONECT      C26    3 C21  C25  H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      NB1    3 C23  SB2  HB1 
CONECT      SB2    4 NB1  C31  OBA  OBB 
CONECT      OBA    1 SB2 
CONECT      OBB    1 SB2 
CONECT      C31    3 SB2  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 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HA1    1 NA1 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      HB1    1 NB1 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
END
HET    I48             49
HETNAM     I48 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-
HETNAM   2 I48 BENZENESULFONAMIDE
FORMUL      I48    C20 H22 N3 O3 S1 1+

RESIDUE   I4B     24
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' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3'  C4'  H2' 
CONECT      C3'    4 C2' 1H3' 2H3' 3H3' 
CONECT      C4'    4 C2' 1H4' 2H4' 3H4' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     3H4'    1 C4' 
END
HET    I4B             24
HETNAM     I4B ISOBUTYLBENZENE
FORMUL      I4B    C10 H14

RESIDUE   I4P     44
CONECT      O41    2 P1   H41 
CONECT      P1     4 O41  O11  O21  O31 
CONECT      O21    1 P1  
CONECT      O31    2 P1   H31 
CONECT      O11    2 P1   C1  
CONECT      C1     4 O11  C2   C6   H1  
CONECT      C2     4 C1   C3   O16  H2  
CONECT      O16    2 C2   H16 
CONECT      C3     4 C2   C4   O15  H3  
CONECT      O15    2 C3   P5  
CONECT      P5     4 O15  O45  O25  O35 
CONECT      O45    1 P5  
CONECT      O25    2 P5   H25 
CONECT      O35    2 P5   H35 
CONECT      C4     4 C3   C5   O14  H4  
CONECT      O14    2 C4   P4  
CONECT      P4     4 O14  O44  O24  O34 
CONECT      O44    2 P4   H44 
CONECT      O24    1 P4  
CONECT      O34    2 P4   H34 
CONECT      C5     4 C4   O13  C6   H5  
CONECT      O13    2 C5   H13 
CONECT      C6     4 C1   C5   O12  H6  
CONECT      O12    2 C6   P2  
CONECT      P2     4 O12  O42  O22  O32 
CONECT      O42    2 P2   H42 
CONECT      O22    2 P2   H22 
CONECT      O32    1 P2  
CONECT      H13    1 O13 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
xxCONECT      H44    1 O44 
xxCONECT      H34    1 O34 
CONECT      H3     1 C3  
xxCONECT      H25    1 O25 
xxCONECT      H35    1 O35 
CONECT      H2     1 C2  
CONECT      H16    1 O16 
CONECT      H1     1 C1  
xxCONECT      H41    1 O41 
xxCONECT      H31    1 O31 
CONECT      H6     1 C6  
xxCONECT      H42    1 O42 
xxCONECT      H22    1 O22 
END
HET    I4P             44
HETNAM     I4P (1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE
FORMUL      I4P    C6 H16 O18 P4

RESIDUE   I52     82
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C35    4 C36  C32 1H35 2H35 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      N8     3 C7   C9   C13 
CONECT      C7     4 N8   C6  1H7  2H7  
CONECT      C9     4 N8   C10 1H9  2H9  
CONECT      C13    4 N8   C12 1H13 2H13 
CONECT      O11    2 C12  C10 
CONECT      C12    4 C13  O11 1H12 2H12 
CONECT      C10    4 C9   O11 1H10 2H10 
CONECT      C31    3 C30  C32  H31 
CONECT      C23    4 C25  C24  C4   H23 
CONECT      O26    1 C3  
CONECT      C4     4 C23  N5   C3   H4  
CONECT      C6     4 C7   N5  1H6  2H6  
CONECT      S14    4 N5   O21  C15  O22 
CONECT      N5     3 C4   C6   S14 
CONECT      C3     3 O26  C4   N2  
CONECT      O1     2 N2   H1  
CONECT      N2     3 C3   O1   H2  
CONECT      O21    1 S14 
CONECT      O41    1 C28 
CONECT      C28    3 O41  N27  C29 
CONECT      N27    3 C28  C18  H27 
CONECT      C29    3 C28  C34  C30 
CONECT      C33    3 C34  C32  H33 
CONECT      C34    3 C29  C33  H34 
CONECT      C30    3 C31  C29  H30 
CONECT      C32    3 C35  C31  C33 
CONECT      C16    3 C15  C17  H16 
CONECT      C18    3 N27  C17  C19 
CONECT      C15    3 S14  C16  C20 
CONECT      O22    1 S14 
CONECT      C20    3 C15  C19  H20 
CONECT      C17    3 C16  C18  H17 
CONECT      C19    3 C18  C20  H19 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H31    1 C31 
CONECT      H23    1 C23 
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H1     1 O1  
CONECT      H2     1 N2  
CONECT      H27    1 N27 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H30    1 C30 
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
END
HET    I52             82
HETSYN     I52 SC-74020
HETNAM     I52 N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-
HETNAM   2 I52 MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE
FORMUL      I52    C29 H42 N4 O6 S1

RESIDUE   I58     30
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 O    OXT  CA  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB   HG   F    CD  
CONECT      F      1 CG  
CONECT      CD     4 CG  1HD  2HD   CE  
CONECT      CE     4 CD  1HE  2HE   NZ  
CONECT      NZ     3 CE  1HZ   CX  
CONECT      CX     3 NZ   NX   CT  
CONECT      NX     2 CX   HNX 
CONECT      CT     4 CX  1HT  2HT  3HT  
CONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT      HNX    1 NX  
CONECT     1HT     1 CT  
CONECT     2HT     1 CT  
CONECT     3HT     1 CT  
END
HET    I58             30
HETNAM     I58 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE
FORMUL      I58    C8 H16 N3 O2 F1

RESIDUE   I59     27
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C7   C4  
CONECT      C4     3 C3   C5   C10 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C3   H7   C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C4   C9   C11 
CONECT      C11    4 C10  P13  O12  H11 
CONECT      O12    2 C11  H12 
CONECT      P13    4 C11  O15  O16  O17 
CONECT      O15    1 P13 
CONECT      O16    2 P13  H16 
CONECT      O17    2 P13  H17 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H11    1 C11 
CONECT      H12    1 O12 
xxCONECT      H16    1 O16 
xxCONECT      H17    1 O17 
END
HET    I59             27
HETSYN     I59 DPI59
HETNAM     I59 HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID
FORMUL      I59    C11 H11 O4 P1

RESIDUE   I5C     34
CONECT      I      1 C5  
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1H4  2H4  
CONECT      C5     3 I    C6   C4  
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H6     1 C6  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
END
HET    I5C             34
HETNAM     I5C 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      I5C    C9 H13 N3 O7 I1 P1

RESIDUE   I5P     49
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   P1  
CONECT      P1     4 O11  O21  O31  O41 
CONECT      O21    1 P1  
CONECT      O31    2 P1   H31 
CONECT      O41    2 P1   H41 
CONECT      O12    2 C2   P2  
CONECT      P2     4 O12  O22  O32  O42 
CONECT      O22    1 P2  
CONECT      O32    2 P2   H32 
CONECT      O42    2 P2   H42 
CONECT      O13    2 C3   P3  
CONECT      P3     4 O13  O23  O33  O43 
CONECT      O23    1 P3  
CONECT      O33    2 P3   H33 
CONECT      O43    2 P3   H43 
CONECT      O14    2 C4   P4  
CONECT      P4     4 O14  O24  O34  O44 
CONECT      O24    1 P4  
CONECT      O34    2 P4   H34 
CONECT      O44    2 P4   H44 
CONECT      O15    2 C5   P5  
CONECT      P5     4 O15  O25  O35  O45 
CONECT      O25    1 P5  
CONECT      O35    2 P5   H35 
CONECT      O45    2 P5   H45 
CONECT      O16    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  
xxCONECT      H31    1 O31 
xxCONECT      H41    1 O41 
xxCONECT      H32    1 O32 
xxCONECT      H42    1 O42 
xxCONECT      H33    1 O33 
xxCONECT      H43    1 O43 
xxCONECT      H34    1 O34 
xxCONECT      H44    1 O44 
xxCONECT      H35    1 O35 
xxCONECT      H45    1 O45 
CONECT      H16    1 O16 
END
HET    I5P             49
HETNAM     I5P INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
FORMUL      I5P    C6 H17 O21 P5

RESIDUE   I5S     50
CONECT     CL1     1 C2  
CONECT      C2     3CL1   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  1H6C 2H6C 
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C9  1H8C 2H8C 
CONECT      C9     4 C8   N10 1H9C 2H9C 
CONECT      N10    3 C9   C13  H10 
CONECT      C13    4 N10  C14 1H13 2H13 
CONECT      C14    4 C13  N15 1H14 2H14 
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      C30    3 C2   C29  H30 
CONECT      H3     1 C3  
CONECT      H30    1 C30 
CONECT      H4     1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H29    1 C29 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H10    1 N10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    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 
END
HET    I5S             50
HETNAM     I5S ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)
HETNAM   2 I5S ETHYLAMINO)ETHYL)AMIDE
FORMUL      I5S    C20 H22 N3 O3 CL1 S1

RESIDUE   I84     49
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   C11 
CONECT      C3     3 C2   C4   C15 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C11    4 C2  1H11 2H11 3H11 
CONECT      C15    4 C3   C16 1H15 2H15 
CONECT      C16    3 C15  N19  O21 
CONECT      N19    3 C16  C20  H19 
CONECT      C20    3 N19  C22  C26 
CONECT      O21    1 C16 
CONECT      C22    3 C20  C23  H22 
CONECT      C23    3 C22  C24  C33 
CONECT      C24    3 C23  C25  S37 
CONECT      C25    3 C24  C26  C29 
CONECT      C26    3 C20  C25  H26 
CONECT      C29    4 C25 1H29 2H29 3H29 
CONECT      C33    4 C23 1H33 2H33 3H33 
CONECT      S37    4 C24  N38  O45  O46 
CONECT      N38    3 S37  C39  H38 
CONECT      C39    4 N38  C40 1H39 2H39 
CONECT      C40    3 C39  O43  O44 
CONECT      O43    2 C40  H43 
CONECT      O44    1 C40 
CONECT      O45    1 S37 
CONECT      O46    1 S37 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H19    1 N19 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H26    1 C26 
CONECT      H22    1 C22 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H38    1 N38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
xxCONECT      H43    1 O43 
END
HET    I84             49
HETSYN     I84 INHIBITOR IDD 384
HETNAM     I84 [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-
HETNAM   2 I84 BENZENESULFONYL]-GLYCINE
FORMUL      I84    C19 H22 N2 O5 S1

RESIDUE   I96     40
CONECT      C1     3 C4   N3   C2  
CONECT      C2     3 C1   C5   C6  
CONECT      N3     3 C1   C7   HN3 
CONECT      C4     3 C1   C8   H4  
CONECT      C5     3 C2   C9   H5  
CONECT      C6     4 C2   C11  C10  H6  
CONECT      C7     3 N3   N12  N13 
CONECT      C8     3 C4   C9   H8  
CONECT      C9     3 C5   C8   H9  
CONECT      C10    4 C6  1H10 2H10 3H10 
CONECT      C11    4 C6  1H11 2H11 3H11 
CONECT      N12    2 C7   C14 
CONECT      N13    3 C7   N15 HN13 
CONECT      C14    3 N12  S16  N15 
CONECT      N15    2 N13  C14 
CONECT      S16    2 C14  C17 
CONECT      C17    4 S16  C18 1H17 2H17 
CONECT      C18    3 C17  S20  C19 
CONECT      C19    3 C18  C21  H19 
CONECT      S20    2 C18  C22 
CONECT      C21    3 C19  C22  H21 
CONECT      C22    3 S20  C21  H22 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     HN13    1 N13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
END
HET    I96             40
HETNAM     I96 N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,
HETNAM   2 I96 2,4-TRIAZOL-5-AMINE
FORMUL      I96    C16 H18 N4 S2

RESIDUE   IA      56
CONECT      C      3 C2   C4   H   
CONECT      C1     3 C3   C5   C6  
CONECT      C2     3 C    C3   H2  
CONECT      C3     3 C1   C2   H3  
CONECT      C4     3 C    C5   I   
CONECT      C5     3 C1   C4   H5  
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     3 C6   C7   HN1 
CONECT      N2     2 C6   C8  
CONECT      C13    3 C11  N3   N4  
CONECT      C14    3 C15  C19  N3  
CONECT      C15    3 C14  C16  N4  
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  N6  
CONECT      C19    3 C14  C18  H19 
CONECT      N3     3 C13  C14  HN3 
CONECT      N4     2 C13  C15 
CONECT      N6     3 C18  C20  C23 
CONECT      N7     4 C21  C22  C24  HN7 
CONECT      C20    4 N6   C21 1H20 2H20 
CONECT      C21    4 N7   C20 1H21 2H21 
CONECT      C22    4 N7   C23 1H22 2H22 
CONECT      C23    4 N6   C22 1H23 2H23 
CONECT      C24    4 N7  1H24 2H24 3H24 
CONECT      I      1 C4  
CONECT      H      1 C   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      HN1    1 N1  
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      HN3    1 N3  
CONECT      HN7    1 N7  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    IA              56
HETNAM     IA  2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-
HETNAM   2 IA  BENZIMIDAZOLE
FORMUL      IA     C25 H24 N6 I1 1+

RESIDUE   IAA     38
CONECT      O4     2 HO4  C18 
CONECT      C18    3 O4   O3   C17 
CONECT      O3     1 C18 
CONECT      C17    4 C18 1H17 2H17  O2  
CONECT      O2     2 C17  N3  
CONECT      N3     2 O2   C10 
CONECT      C10    3 N3   C9   C12 
CONECT      C9     3 C10  N2   C8  
CONECT      C8     3 C9   C7   C6  
CONECT      C7     3 C8   O1   N1  
CONECT      O1     1 C7  
CONECT      N1     2 C7   C1  
CONECT      C1     3 N1   C6   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C8   C1   C5  
CONECT      N2     2 C9   C11 
CONECT      C11    3 N2   C12  C16 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      C15    3 C16  C14  H15 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C10  C11  C13 
CONECT      HO4    1 O4  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    IAA             38
HETSYN     IAA 2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE
HETSYN   2 IAA -3'-YLIDENE]-AMINOOXY}-ACETATE
HETNAM     IAA ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-
HETNAM   2 IAA YLIDENE]AMINO}OXY)ACETIC ACID
FORMUL      IAA    C18 H13 N3 O4

RESIDUE   IAB     87
CONECT      C1X    4 C2X  H1X  O1X  O5X 
CONECT      C2X    4 C1X  C3X  H2X  O2X 
CONECT      C3X    4 C2X  C4X  H3X  O3X 
CONECT      C4X    4 C3X  O4X  H4X  C5X 
CONECT      C5X    4 C4X  O5X  H5X  C6X 
CONECT      C6X    4 C5X 1H6X 2H6X  O6X 
CONECT      O1X    2 C1X  C6W 
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  H1Y  O5Y 
CONECT      C2Y    4 C1Y  C3Y  H2Y  O2Y 
CONECT      C3Y    4 C2Y  C4Y  H3Y  O3Y 
CONECT      C4Y    4 C3Y  N4Y  H1   C5Y 
CONECT      C5Y    4 C4Y  O5Y  H5Y  C6Y 
CONECT      C6Y    4 C5Y 1H6Y 2H6Y 3H6Y 
CONECT      O2Y    2 C2Y  H3  
CONECT      O3Y    2 C3Y  H2  
CONECT      N4Y    3 C4Y  C1Z  H4Y 
CONECT      O5Y    2 C1Y  C5Y 
CONECT      C1Z    4 N4Y  C6Z  H1Z  C2Z 
CONECT      C2Z    4 C1Z  H2Z  O2Z  C3Z 
CONECT      O2Z    2 C2Z  H10 
CONECT      C3Z    4 C2Z  H3Z  O3Z  C4Z 
CONECT      O3Z    2 C3Z  H11 
CONECT      C4Z    4 C3Z  C5Z  H4Z  O4Z 
CONECT      O4Z    2 C4Z  H12 
CONECT      C5Z    3 C4Z  C7Z  C6Z 
CONECT      C6Z    3 C1Z  C5Z  H6Z 
CONECT      C7Z    4 C5Z  O7Z 1H7Z 2H7Z 
CONECT      O7Z    2 C7Z  H7Z 
CONECT      C1W    4 O5W  H1W  O1W  C2W 
CONECT      C2W    4 C1W  H2W  O2W  C3W 
CONECT      C3W    4 C2W  H3W  O3W  C4W 
CONECT      C4W    4 C3W  C5W  H4W  O4W 
CONECT      C5W    4 C4W  C6W  H5W  O5W 
CONECT      C6W    4 O1X  C5W 1H6W 2H6W 
CONECT      O2W    2 C2W  H7  
CONECT      O3W    2 C3W  H8  
CONECT      O4W    2 C4W  H9  
CONECT      O5W    2 C1W  C5W 
CONECT      O1W    2 C1W  H6  
CONECT      H7Z    1 O7Z 
CONECT     1H7Z    1 C7Z 
CONECT     2H7Z    1 C7Z 
CONECT      H6Z    1 C6Z 
CONECT      H1Z    1 C1Z 
CONECT      H4Y    1 N4Y 
CONECT      H1     1 C4Y 
CONECT      H3Y    1 C3Y 
CONECT      H2     1 O3Y 
CONECT      H2Y    1 C2Y 
CONECT      H3     1 O2Y 
CONECT      H1Y    1 C1Y 
CONECT      H5Y    1 C5Y 
CONECT     1H6Y    1 C6Y 
CONECT     2H6Y    1 C6Y 
CONECT     3H6Y    1 C6Y 
CONECT      H4X    1 C4X 
CONECT      H3X    1 C3X 
CONECT      H4     1 O3X 
CONECT      H2X    1 C2X 
CONECT      H5     1 O2X 
CONECT      H1X    1 C1X 
CONECT     1H6W    1 C6W 
CONECT     2H6W    1 C6W 
CONECT      H5W    1 C5W 
CONECT      H1W    1 C1W 
CONECT      H6     1 O1W 
CONECT      H2W    1 C2W 
CONECT      H7     1 O2W 
CONECT      H3W    1 C3W 
CONECT      H8     1 O3W 
CONECT      H4W    1 C4W 
CONECT      H9     1 O4W 
CONECT      H5X    1 C5X 
CONECT     1H6X    1 C6X 
CONECT     2H6X    1 C6X 
CONECT      H6X    1 O6X 
CONECT      H2Z    1 C2Z 
CONECT      H10    1 O2Z 
CONECT      H3Z    1 C3Z 
CONECT      H11    1 O3Z 
CONECT      H4Z    1 C4Z 
CONECT      H12    1 O4Z 
END
HET    IAB             87
HETSYN     IAB 4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)
HETSYN   2 IAB CYCLOHEX-2-EN-1-YL]AMINO}-ALPHA-D-LYXO-HEXOPYRANOSYL-
HETSYN   3 IAB (1->4)-ALPHA-D-THREO-HEXOPYRANOSYL-(1->6)-ALPHA-L-
HETSYN   4 IAB THREO-HEXOPYRANOSE
HETNAM     IAB ISO-ACARBOSE
FORMUL      IAB    C25 H43 N1 O18

RESIDUE   IAC     22
CONECT      C      3 N    C1   C5  
CONECT      C1     3 C    C7   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C    C4   H5  
CONECT      C7     3 C1   C17  C8  
CONECT      C8     3 C7   N    H8  
CONECT      C17    4 C7   C18 1H17 2H17 
CONECT      C18    3 C17  O3   O2  
CONECT      N      3 C    C8   HN  
CONECT      O2     2 C18  HO2 
CONECT      O3     1 C18 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HN     1 N   
xxCONECT      HO2    1 O2  
END
HET    IAC             22
HETSYN     IAC INDOLE ACETIC ACID
HETNAM     IAC 1H-INDOL-3-YLACETIC ACID
FORMUL      IAC    C10 H9 N1 O2

RESIDUE   IAD     35
CONECT      OD2    2 CG   HD2 
CONECT      CG     3 OD2  OD1  CB  
CONECT      OD1    1 CG  
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      CA     4 CB   C    N    HA  
CONECT      C      3 CA   O    O1  
CONECT      O      1 C   
CONECT      O1     2 C    HO1 
CONECT      N      3 CA   C11  H   
CONECT      C11    3 N    O11  C10 
CONECT      O11    1 C11 
CONECT      C10    4 C11  C3  1H   2H   
CONECT      C3     3 C10  C2   C9  
CONECT      C2     3 C3   N1   H2  
CONECT      N1     3 C2   C8   HN1 
CONECT      C9     3 C3   C4   C8  
CONECT      C4     3 C9   C5   H4  
CONECT      C8     3 N1   C9   C7  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C4   C6   H5  
CONECT      HD2    1 OD2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HO1    1 O1  
CONECT      H      1 N   
CONECT     1H      1 C10 
CONECT     2H      1 C10 
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HA     1 CA  
END
HET    IAD             35
HETNAM     IAD N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID
FORMUL      IAD    C14 H14 N2 O5

RESIDUE   IAG     29
CONECT      O3     2 C12  HO3 
CONECT      C12    3 O3   O2   C11 
CONECT      O2     1 C12 
CONECT      C11    4 C12  N2  1H11 2H11 
CONECT      N2     3 C11  C10  HN2 
CONECT      C10    3 N2   O1   C9  
CONECT      O1     1 C10 
CONECT      C9     4 C10  C2  1HC9 2HC9 
CONECT      C2     3 C9   C1   C7  
CONECT      C1     3 C2   N1   HC1 
CONECT      N1     3 C1   C8   HN1 
CONECT      C7     3 C2   C8   C3  
CONECT      C8     3 N1   C7   C6  
CONECT      C6     3 C8   C5   HC6 
CONECT      C5     3 C6   C4   HC5 
CONECT      C4     3 C5   C3   HC4 
CONECT      C3     3 C7   C4   HC3 
CONECT      HO3    1 O3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN2    1 N2  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      HN1    1 N1  
CONECT      HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
END
HET    IAG             29
HETNAM     IAG N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID
FORMUL      IAG    C12 H12 N2 O3

RESIDUE   IAM     37
CONECT      N      3 H    CA   HN2 
CONECT      CA     4 N    HA   CB   C   
CONECT      CB     4 CA   HB   CG  1HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   HD1  CE1 
CONECT      CE1    3 CD1  HE1  CZ  
CONECT      CZ     3 CE1  CE2  CT  
CONECT      CE2    3 CZ   HE2  CD2 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CT     4 CZ  1HT  2HT   NH  
CONECT      NH     3 CT   HH   CI  
CONECT      CI     4 NH   HI   CK1  CK2 
CONECT      CK1    4 CI  1HK1 2HK1 3HK1 
CONECT      CK2    4 CI  1HK2 2HK2 3HK2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN2    1 N   
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT     1HT     1 CT  
CONECT     2HT     1 CT  
CONECT      HH     1 NH  
CONECT      HI     1 CI  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     1HK1    1 CK1 
CONECT     2HK1    1 CK1 
CONECT     3HK1    1 CK1 
CONECT     1HK2    1 CK2 
CONECT     2HK2    1 CK2 
CONECT     3HK2    1 CK2 
END
HET    IAM             37
HETNAM     IAM 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE
FORMUL      IAM    C13 H20 N2 O2

RESIDUE   IAP     23
CONECT      B      3 O1   O2   C1  
CONECT      O1     2 B   1HO1 
CONECT      O2     2 B   1HO2 
CONECT      C1     3 B    C2   C6  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6   N1  
CONECT      C6     3 C1   C5  1H6  
CONECT      N1     3 C5   C7  1HN1 
CONECT      C7     3 N1   O3   C8  
CONECT      O3     1 C7  
CONECT      C8     4 C7   I   1H8  2H8  
CONECT      I      1 C8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H6     1 C6  
CONECT     1HO2    1 O2  
CONECT     1HO1    1 O1  
END
HET    IAP             23
HETNAM     IAP 4-IODO-ACETAMIDO PHENYLBORONIC ACID
FORMUL      IAP    C8 H9 N1 O3 B1 I1

RESIDUE   IAS     14
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     2 CB   OD1 
CONECT      OD1    1 CG  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    IAS             14
HETSYN     IAS BETA-ASPARTYL RESIDUE; ISOASPARTYL GROUP
HETNAM     IAS ASPARTYL GROUP
FORMUL      IAS    C4 H6 N1 O3

RESIDUE   IAV     38
CONECT      O1     1 C10 
CONECT      C10    3 O1   N2   C9  
CONECT      N2     3 C10  C11  HN2 
CONECT      C11    4 N2   C12  C13  H11 
CONECT      C12    3 C11  O2   O3  
CONECT      O2     1 C12 
CONECT      O3     2 C12  HO3 
CONECT      C13    4 C11  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C9     4 C10  C2  1HC9 2HC9 
CONECT      C2     3 C9   C1   C7  
CONECT      C1     3 C2   N1   HC1 
CONECT      N1     3 C1   C8   HN1 
CONECT      C8     3 N1   C6   C7  
CONECT      C6     3 C8   C5   HC6 
CONECT      C7     3 C2   C8   C3  
CONECT      C3     3 C7   C4   HC3 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C6   C4   HC5 
CONECT      HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
xxCONECT      HO3    1 O3  
END
HET    IAV             38
HETNAM     IAV N-[1H-INDOL-3-YL-ACETYL]VALINE ACID
FORMUL      IAV    C15 H18 N2 O3

RESIDUE   IB      60
CONECT      CYT    3 C2   C4   O   
CONECT      C1     3 C3   C5   C6  
CONECT      C2     3 CYT  C3   H2  
CONECT      C3     3 C1   C2   H3  
CONECT      C4     3 CYT  C5   I   
CONECT      C5     3 C1   C4   H5  
CONECT      O      2 CYT  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     3 C6   C7   HN1 
CONECT      N2     2 C6   C8  
CONECT      C13    3 C11  N3   N4  
CONECT      C14    3 C15  C19  N3  
CONECT      C15    3 C14  C16  N4  
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  N6  
CONECT      C19    3 C14  C18  H19 
CONECT      N3     3 C13  C14  HN3 
CONECT      N4     2 C13  C15 
CONECT      N6     3 C18  C20  C23 
CONECT      N7     4 C21  C22  C24  HN7 
CONECT      C20    4 N6   C21 1H20 2H20 
CONECT      C21    4 N7   C20 1H21 2H21 
CONECT      C22    4 N7   C23 1H22 2H22 
CONECT      C23    4 N6   C22 1H23 2H23 
CONECT      C24    4 N7  1H24 2H24 3H24 
CONECT      I      1 C4  
CONECT      CN2    4 O   1HN2 2HN2 3HN2 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      HN1    1 N1  
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      HN3    1 N3  
CONECT      HN7    1 N7  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1HN2    1 CN2 
CONECT     2HN2    1 CN2 
CONECT     3HN2    1 CN2 
END
HET    IB              60
HETNAM     IB  2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)
HETNAM   2 IB  -2,5'-BI-BENZIMIDAZOLE
FORMUL      IB     C26 H26 N6 O1 I1 1+

RESIDUE   IB2     78
CONECT      PA     4 O1A  O2A  O5*  C3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      C3A    4 PA   PB  1H3A 2H3A 
CONECT      PB     4 C3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  S2G  O5' 
CONECT      O1G    1 PG  
CONECT      S2G    2 PG  2HSG 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* AN9   H1* 
CONECT      O5'    2 PG   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     AN9     3 C1* AC4  AC8  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  1HNA 2HNA 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
xxCONECT     2HOA    1 O2A 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
xxCONECT     2HOB    1 O2B 
CONECT     2HSG    1 S2G 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H5'    1 C5' 
CONECT     2H5'    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT     AH8     1AC8  
CONECT     1HNA    1AN6  
CONECT     2HNA    1AN6  
CONECT     AH2     1AC2  
END
HET    IB2             78
HETSYN     IB2 ADO-P-CH2-P-PS-ADO
HETNAM     IB2 P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE
FORMUL      IB2    C21 H29 N10 O14 P3 S1

RESIDUE   IBA     52
CONECT      C6     3 C7   H6   C5  
CONECT      C5     3 C6   N5   C4  
CONECT      C4     3 C5   N4   C3  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   C7  
CONECT      C7     3 C6   C2   H7  
CONECT      C1     3 C2   O21  O20 
CONECT      O21    2 C1   H21 
CONECT      O20    1 C1  
CONECT      N4     3 C4   HN4  C8  
CONECT      C8     4 N4   H8   C11  C9  
CONECT      C11    4 C8  1H11 2H11  C12 
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      N5     3 C5   C16  C13 
CONECT      C13    4 N5   C14  C18  C17 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 N5   C15  O13 
CONECT      O13    1 C16 
CONECT      C18    4 C13 1H18 2H18  O18 
CONECT      O18    2 C18  H18 
CONECT      C17    4 C13 1H17 2H17  N17 
CONECT      N17    3 C17 1H1  2H1  
xxCONECT      H21    1 O21 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H18    1 O18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H1     1 N17 
CONECT     2H1     1 N17 
CONECT      HN4    1 N4  
CONECT      H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H3     1 C3  
END
HET    IBA             52
HETSYN     IBA 1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-
HETSYN   2 IBA HYDROXYMETHYL-PYRROLIDIN-2-ONE
HETNAM     IBA 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-
HETNAM   2 IBA OXOPYRROLIDIN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC
HETNAM   3 IBA ACID
FORMUL      IBA    C18 H27 N3 O4

RESIDUE   IBB     50
CONECT      C1     4 C4   N1   N2   H1  
CONECT      C2     4 C3   N1  1H2  2H2  
CONECT      C3     4 C2   N2  1H3  2H3  
CONECT      C4     3 C1   C5   C9  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   N4  
CONECT      C8     3 C7   C9   N3  
CONECT      C9     3 C4   C8   H9  
CONECT      C10    3 C22  N3   N4  
CONECT      C11    3 C12  C23  N6  
CONECT      C12    3 C11  C13  N5  
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C22  H14 
CONECT      C15    3 C16  N5   N6  
CONECT      C16    3 C15  C17  C21 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  O1  
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C16  C20  H21 
CONECT      C22    3 C10  C14  C23 
CONECT      C23    3 C11  C22  H23 
CONECT      N1     3 C1   C2   HN1 
CONECT      N2     3 C1   C3   HN2 
CONECT      N3     3 C8   C10  HN3 
CONECT      N4     2 C7   C10 
CONECT      N5     2 C12  C15 
CONECT      N6     3 C11  C15  HN6 
CONECT      O1     2 C19  HO1 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H23    1 C23 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN6    1 N6  
CONECT      HO1    1 O1  
END
HET    IBB             50
HETNAM     IBB 5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-
HETNAM   2 IBB BENZIMIDAZOLYL]BENZIMIDAZOLE
FORMUL      IBB    C23 H20 N6 O1

RESIDUE   IBC     31
CONECT      O4     2 HO4  C11 
CONECT      C11    3 O4   O3   C10 
CONECT      O3     1 C11 
CONECT      C10    4 C11  H10  N2   C9  
CONECT      N2     3 C10 1HN2 2HN2 
CONECT      C9     4 C10 1H9  2H9   C4  
CONECT      C4     3 C9   C5   C1  
CONECT      C1     3 C4   C3   C2  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C3  
CONECT      C3     3 C1   C8   O1  
CONECT      O1     2 C3   N1  
CONECT      N1     2 O1   C2  
CONECT      C2     3 C1   N1   O2  
CONECT      O2     2 C2   HO2 
CONECT      HO4    1 O4  
CONECT      H10    1 C10 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO2    1 O2  
END
HET    IBC             31
HETSYN     IBC 2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-
HETSYN   2 IBC ISOXAZOLYL)PROPIONIC ACID
HETNAM     IBC 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-
HETNAM   2 IBC YL)-L-ALANINE
FORMUL      IBC    C11 H14 N2 O4

RESIDUE   IBG     50
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1 CHA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   H12 
CONECT      CB1    4 CA1  CG1 1HCB 2HCB 
CONECT      CG1    4 CB1  CD1 1HCG 2HCG 
CONECT      CD1    3 CG1  OE1  N2  
CONECT      OE1    1 CD1 
CONECT      N2     3 CD1  CA2  HN2 
CONECT      CA2    4 N2   C2   CB2 CHA2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      CB2    4 CA2  SG2 1HB2 2HB2 
CONECT      SG2    2 CB2  CS  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HC3 2HC3 
CONECT      C3     3 CA3  O31  O32 
CONECT      O31    2 C3   H31 
CONECT      O32    1 C3  
CONECT      CS     4 SG2  C1S 1HCS 2HCS 
CONECT      C1S    3 CS   C2S  C6S 
CONECT      C2S    3 C1S  C3S  I2S 
CONECT      C3S    3 C2S  C4S  H3S 
CONECT      I2S    1 C2S 
CONECT      C4S    3 C3S  C5S  H4S 
CONECT      C5S    3 C4S  C6S  H5S 
CONECT      C6S    3 C1S  C5S  H6S 
xxCONECT      H31    1 O31 
CONECT     1HC3    1 CA3 
CONECT     2HC3    1 CA3 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HCG    1 CG1 
CONECT     2HCG    1 CG1 
CONECT     1HCB    1 CB1 
CONECT     2HCB    1 CB1 
CONECT     1HCS    1 CS  
CONECT     2HCS    1 CS  
CONECT      H6S    1 C6S 
CONECT      H3S    1 C3S 
CONECT      H4S    1 C4S 
CONECT      H5S    1 C5S 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     CHA1    1 CA1 
xxCONECT      H12    1 O12 
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     CHA2    1 CA2 
END
HET    IBG             50
HETNAM     IBG GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE
FORMUL      IBG    C17 H22 N3 O6 I1 S1

RESIDUE   IBM     30
CONECT      N9     3 C8   C4   HN9 
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     3 C4   C11  C2  
CONECT      C2     3 N3   O2   N1  
CONECT      N1     3 C2   C10  C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      O2     1 C2  
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT      C11    4 N3   C12 1H11 2H11 
CONECT      C12    4 C11  C13  C14  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H8     1 C8  
CONECT      HN9    1 N9  
END
HET    IBM             30
HETNAM     IBM 3-ISOBUTYL-1-METHYLXANTHINE
FORMUL      IBM    C10 H14 N4 O2

RESIDUE   IBO     15
CONECT      CA     4 C    CB1  CB2  HA  
CONECT      C      3 CA   O2   NA  
CONECT      NA     3 C   1HAN 2HAN 
CONECT      O2     1 C   
CONECT      CB1    4 CA  1HB1 2HB1 3HB1 
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
CONECT     1HAN    1 NA  
CONECT     2HAN    1 NA  
CONECT      HA     1 CA  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
END
HET    IBO             15
HETNAM     IBO 2-METHYLPROPANAMIDE
FORMUL      IBO    C4 H9 N1 O1

RESIDUE   IBP     33
CONECT      C1     3 C6   O1   O2  
CONECT      C2     4 C3   C11 1H2  2H2  
CONECT      C3     4 C2   C4   C5  1H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3  1H5  2H5  3H5  
CONECT      C6     4 C1   C7   C8  1H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     3 C6   C9   C13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C2   C10  C12 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C8   C12 1H13 
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
xxCONECT      HO1    1 O1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    IBP             33
HETSYN     IBP 2-(4-ISOBUTYLPHENYL)PROPIONIC ACID
HETNAM     IBP IBUPROFEN
FORMUL      IBP    C13 H18 O2

RESIDUE   IBR     28
CONECT      C'     3 O'   C2'  H'  
CONECT      O'     1 C'  
CONECT      C1'    3 C2'  C6'  C2  
CONECT      C2'    3 C'   C1'  C3' 
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' 1HN  2HN  
CONECT      C1     3 C2   O11  O12 
CONECT      C2     4 C1'  C1  1H2  2H2  
CONECT      O11    2 C1   C2E 
CONECT      O12    1 C1  
CONECT      C1E    4 C2E BR   1HE1 2HE1 
CONECT      C2E    4 O11  C1E 1HE2 2HE2 
CONECT     BR      1 C1E 
CONECT      H'     1 C'  
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HE1    1 C1E 
CONECT     2HE1    1 C1E 
CONECT     1HE2    1 C2E 
CONECT     2HE2    1 C2E 
END
HET    IBR             28
HETNAM     IBR (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
FORMUL      IBR    C11 H12 N1 O3 BR1

RESIDUE   IBS     47
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   P5  
CONECT      O6     2 C6   HO6 
CONECT      P1     4 O1   O11  O12  O13 
CONECT      O11    1 P1  
CONECT      O12    2 P1   C21 
CONECT      C21    4 O12 1H21 2H21  C24 
CONECT      C24    3 C21  O29  C25 
CONECT      O29    1 C24 
CONECT      C25    3 C24  H25  O26 
CONECT      O26    2 C25  H26 
CONECT      O13    2 P1  3HO1 
CONECT      P4     4 O4   O41  O42  O43 
CONECT      O41    1 P4  
CONECT      O42    2 P4  2HO4 
CONECT      O43    2 P4  3HO4 
CONECT      P5     4 O5   O51  O52  O53 
CONECT      O51    1 P5  
CONECT      O52    2 P5  2HO5 
CONECT      O53    2 P5  3HO5 
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      HO6    1 O6  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H25    1 C25 
CONECT      H26    1 O26 
xxCONECT     3HO1    1 O13 
xxCONECT     2HO4    1 O42 
xxCONECT     3HO4    1 O43 
xxCONECT     2HO5    1 O52 
xxCONECT     3HO5    1 O53 
END
HET    IBS             47
HETNAM     IBS L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE
FORMUL      IBS    C9 H18 O17 P3

RESIDUE   IBZ     15
CONECT      S      1 C   
CONECT      C      4 S    C1  1H   2H   
CONECT      C1     3 C    C2   C6  
CONECT      C2     3 C1   C3   I   
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      I      1 C2  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    IBZ             15
HETNAM     IBZ 2-IODOBENZYLTHIO GROUP
FORMUL      IBZ    C7 H6 I1 S1

RESIDUE   IC      35
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      O3*    2 C3*  H3T 
CONECT      C1*    4 C2*  O4*  N1   H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      C3*    4 O3*  C2*  C4*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      O4*    2 C1*  C4* 
CONECT      O2*    2 C2* 2HO* 
CONECT      N2     3 C2  1H2  2H2  
CONECT      C4     3 N3   O4   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N2   N3   N1  
CONECT      O4     1 C4  
CONECT      N1     3 C1*  C2   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C5     3 C4   C6   H5  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     2HO*    1 O2* 
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H3T    1 O3* 
END
HET    IC              35
HETNAM     IC  ISOCYTIDINE-5'-MONOPHOSPHATE
FORMUL      IC     C9 H14 N3 O8 P1

RESIDUE   IC1     40
CONECT      N1     3 C2   C8   HN1 
CONECT      C2     3 N1   O2   C3  
CONECT      O2     1 C2  
CONECT      C3     3 C2   C9   C10 
CONECT      C4     3 C5   C9  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 N1   C7   C9  
CONECT      C9     3 C3   C4   C8  
CONECT      C10    3 C3   C1' 1H10 
CONECT      C1'    3 C10  C2'  C6' 
CONECT      C2'    3 C1'  C3'  O2' 
CONECT      C3'    3 C2'  C4' 1H3' 
CONECT      C4'    3 C3'  C5'  O4' 
CONECT      C5'    3 C4'  C6' 1H5' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O2'    2 C2'  C11 
CONECT      O4'    2 C4'  C12 
CONECT      O6'    2 C6'  C13 
CONECT      C11    4 O2' 1H11 2H11 3H11 
CONECT      C12    4 O4' 1H12 2H12 3H12 
CONECT      C13    4 O6' 1H13 2H13 3H13 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H5'    1 C5' 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H3'    1 C3' 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT      HN1    1 N1  
CONECT     1H7     1 C7  
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
END
HET    IC1             40
HETSYN     IC1 IC261
HETNAM     IC1 3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE
FORMUL      IC1    C18 H17 N1 O4

RESIDUE   ICA     21
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1   C3   O7   H2  
CONECT      C3     4 C2   C6   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   O3   O4  
CONECT      C6     3 C3   O5   O6  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      O3     1 C5  
CONECT      O4     2 C5   HO4 
CONECT      O5     1 C6  
CONECT      O6     2 C6   HO6 
CONECT      O7     2 C2  CA   
CONECT     CA      1 O7  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    ICA             21
HETNAM     ICA ISOCITRATE CALCIUM COMPLEX
FORMUL      ICA    C6 H7 O7 CA1

RESIDUE   ICF     12
CONECT      FAC    1 CAJ 
CONECT      CAJ    4 FAC  CAI  FAD  FAE 
CONECT      FAD    1 CAJ 
CONECT      FAE    1 CAJ 
CONECT      CAI    4 CAJ  OAG  HAI CLAF 
CONECT     CLAF    1 CAI 
CONECT      OAG    2 CAI  CAH 
CONECT      CAH    4 OAG  HAH  FAB  FAA 
CONECT      FAB    1 CAH 
CONECT      FAA    1 CAH 
CONECT      HAH    1 CAH 
CONECT      HAI    1 CAI 
END
HET    ICF             12
HETSYN     ICF ISOFLURANE
HETNAM     ICF 1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER
FORMUL      ICF    C3 H2 O1 CL1 F5

RESIDUE   ICI     21
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1   C3   O7   H2  
CONECT      C3     4 C2   C6   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   O3   O4  
CONECT      C6     3 C3   O5   O6  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      O3     1 C5  
CONECT      O4     2 C5   HO4 
CONECT      O5     1 C6  
CONECT      O6     2 C6   HO6 
CONECT      O7     2 C2   HO7 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
CONECT      HO7    1 O7  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    ICI             21
HETNAM     ICI ISOCITRIC ACID
FORMUL      ICI    C6 H8 O7

RESIDUE   ICL     47
CONECT      C1     3 C2   O1   H1  
CONECT      O1     1 C1  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4  CL   
CONECT     CL      1 C3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C2   C6   N1  
CONECT      N1     3 C7   C8   HN1 
CONECT      C8     3 N1   C9   O2  
CONECT      O2     1 C8  
CONECT      C9     4 C8   C10  N2   H9  
CONECT      C10    4 C9   C11  C12  H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      N2     3 C9   C13  HN2 
CONECT      C13    3 N2   O3   O4  
CONECT      O3     1 C13 
CONECT      O4     2 C13  C14 
CONECT      C14    4 O4   C15  C16  C17 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    4 C14 1H17 2H17 3H17 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN1    1 N1  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN2    1 N2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    ICL             47
HETNAM     ICL [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-
HETNAM   2 ICL PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      ICL    C17 H23 N2 O4 CL1

RESIDUE   ICN     19
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   C4   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     4 C2   C5   O6   C7  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      O6     2 C4   H6  
CONECT      C7     2 C4   N8  
CONECT      N8     1 C7  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      H6     1 O6  
END
HET    ICN             19
HETNAM     ICN (S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE
FORMUL      ICN    C6 H11 N1 O1

RESIDUE   ICP     16
CONECT      N1A    2 C2A  C6A 
CONECT      C2A    3 N1A  CM2  N3A 
CONECT      CM2    4 C2A 1HM2 2HM2 3HM2 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N3A  N4A  C5A 
CONECT      N4A    2 C4A  HN4 
CONECT      C5A    3 C4A  C6A  C7A 
CONECT      C6A    3 N1A  C5A 1H6A 
CONECT      C7A    3 C5A 1H7A 2H7A 
CONECT      HN4    1 N4A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     1H6A    1 C6A 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
END
HET    ICP             16
HETSYN     ICP 4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE
HETNAM     ICP 2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE
FORMUL      ICP    C6 H7 N3

RESIDUE   ICR     36
CONECT      O6'    2 P    H6' 
CONECT      P      4 O6'  O5'  O7'  O8' 
CONECT      O7'    1 P   
CONECT      O8'    2 P    H8' 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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'  O2'  H2' 
CONECT      O2'    2 C2'  H3  
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     4 N3   C5   C7   H4  
CONECT      C7     3 C4   O9   O8  
CONECT      O9     2 C7   HO9 
CONECT      O8     1 C7  
CONECT      C5     3 N1   C4   N6  
CONECT      N6     2 C5   HN6 
CONECT      HN6    1 N6  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H1'    1 C1' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      H6'    1 O6' 
xxCONECT      H8'    1 O8' 
CONECT      H3'    1 C3' 
CONECT      H1     1 O3' 
CONECT      H2'    1 C2' 
CONECT      H3     1 O2' 
xxCONECT      HO9    1 O9  
END
HET    ICR             36
HETNAM     ICR (4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,
HETNAM   2 ICR 5-DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID
FORMUL      ICR    C9 H14 N3 O9 P1

RESIDUE   ICT     21
CONECT      C1     3 O1   O2   C2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   O7   H2  
CONECT      O7     2 C2   HO7 
CONECT      C3     4 C2   C6   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
CONECT      HO7    1 O7  
END
HET    ICT             21
HETNAM     ICT ISOCITRIC ACID
FORMUL      ICT    C6 H8 O7

RESIDUE   ICU     32
CONECT      C1     3 C2   O1   OXT 
CONECT      O1     1 C1  
CONECT      OXT    2 C1   HXT 
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   N1  
CONECT      N1     3 C4  1HN1 2HN1 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C2   C6   C8  
CONECT      C8     4 C7   O2   C11  H8  
CONECT      O2     2 C8   C9  
CONECT      C9     3 O2   O3   C10 
CONECT      O3     1 C9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    3 C8   O4   O5  
CONECT      O4     1 C11 
CONECT      O5     2 C11  C12 
CONECT      C12    4 O5  1H12 2H12 3H12 
xxCONECT      HXT    1 OXT 
CONECT      H3     1 C3  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    ICU             32
HETNAM     ICU METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE
FORMUL      ICU    C12 H13 N1 O6

RESIDUE   ID2     28
CONECT      C2     3 O2   N1   N3  
CONECT      C4     3 C5   N3   O4  
CONECT      C5     3 C4   C6   I   
CONECT      C6     3 C5   N1   H6  
CONECT      O2     1 C2  
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  N1   C2*  H1* 
CONECT      N1     3 C2   C6   C1* 
CONECT      N3     3 C2   C4   HN3 
CONECT      O4     1 C4  
CONECT      I      1 C5  
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      H6     1 C6  
CONECT     *HO5    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
END
HET    ID2             28
HETNAM     ID2 5-IODODEOXYURIDINE
FORMUL      ID2    C9 H11 N2 O5 I1

RESIDUE   ID5     38
CONECT      C2     3 C4   H2   C5  
CONECT      C3     3 C6   H3   C7  
CONECT      C4     3 C2   O15  C7  
CONECT      C5     3 C2   F9   C6  
CONECT      C6     3 C3   C5   H6  
CONECT      C7     3 C3   C4   C11 
CONECT      F8     1 C25 
CONECT      F9     1 C5  
CONECT      C11    3 C7   O16  N36 
CONECT      C13    3 C18  N21  S22 
CONECT      F14    1 C27 
CONECT      O15    2 C4   C20 
CONECT      O16    1 C11 
CONECT      C18    4 C13  N36 1H18 2H18 
CONECT      C20    4 O15  C32 1H20 2H20 
CONECT      N21    2 C13  C26 
CONECT      S22    2 C13  C24 
CONECT      F23    1 C29 
CONECT      C24    3 S22  C27  C26 
CONECT      C25    3 F8   C29  C28 
CONECT      C26    3 N21  C24  C29 
CONECT      C27    3 F14  C24  C28 
CONECT      C28    3 C25  C27  H28 
CONECT      C29    3 F23  C25  C26 
CONECT      C32    3 C20  O33  O34 
CONECT      O33    2 C32  H33 
CONECT      O34    1 C32 
CONECT      N36    3 C11  C18  H36 
xxCONECT      H33    1 O33 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H36    1 N36 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H28    1 C28 
END
HET    ID5             38
HETSYN     ID5 IDD552
HETNAM     ID5 [5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)
HETNAM   2 ID5 METHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID
FORMUL      ID5    C17 H10 N2 O4 F4 S1

RESIDUE   IDA     38
CONECT      N2     3 C10 1HN2 2HN2 
CONECT      C10    3 N2   O1   C9  
CONECT      O1     1 C10 
CONECT      C9     4 C10  C1  1HC9 2HC9 
CONECT      C1     3 C9   N1   C2  
CONECT      N1     3 C1   C4   HN1 
CONECT      C4     3 N1   C3   C8  
CONECT      C3     3 C4   C2   C5  
CONECT      C2     3 C1   C3   HC2 
CONECT      C5     3 C3   C6   HC5 
CONECT      C6     3 C5   C12  C7  
CONECT      C12    4 C6   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C7     3 C6   C8   HC7 
CONECT      C8     3 C4   C7   C11 
CONECT      C11    4 C8   C15 1H11 2H11 
CONECT      C15    3 C11  O3   O2  
CONECT      O3     1 C15 
CONECT      O2     2 C15  HO2 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      HN1    1 N1  
CONECT      HC2    1 C2  
CONECT      HC5    1 C5  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HC7    1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
xxCONECT      HO2    1 O2  
END
HET    IDA             38
HETNAM     IDA (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)
HETNAM   2 IDA ACETIC ACID
FORMUL      IDA    C15 H18 N2 O3

RESIDUE   IDB     48
CONECT      I1     1 C2  
CONECT      I2     1 C4  
CONECT      I3     1 C6  
CONECT      O1     1 C7  
CONECT      O2     2 C9   H2  
CONECT      O3     1 C9  
CONECT      N1     3 C3   C7   H1  
CONECT      C1     3 C2   C6   C9  
CONECT      C2     3 I1   C1   C3  
CONECT      C3     3 N1   C2   C4  
CONECT      C4     3 I2   C3   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 I3   C1   C5  
CONECT      C7     3 O1   N1   C8  
CONECT      C8     4 C7   C10 1H8C 2H8C 
CONECT      C9     3 O2   O3   C1  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C19 1H11 2H11 
CONECT      I4     1 C13 
CONECT      I5     1 C15 
CONECT      I6     1 C17 
CONECT      O4     1 C18 
CONECT      O5     2 C20  HA  
CONECT      O6     1 C20 
CONECT      N2     3 C14  C18  HB  
CONECT      C12    3 C13  C17  C20 
CONECT      C13    3 I4   C12  C14 
CONECT      C14    3 N2   C13  C15 
CONECT      C15    3 I5   C14  C16 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 I6   C12  C16 
CONECT      C18    3 O4   N2   C19 
CONECT      C19    4 C11  C18 1H19 2H19 
CONECT      C20    3 O5   O6   C12 
CONECT      H2     1 O2  
CONECT      H1     1 N1  
CONECT      H5     1 C5  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HA     1 O5  
CONECT      HB     1 N2  
CONECT      H16    1 C16 
END
HET    IDB             48
HETSYN     IDB 3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-
HETSYN   2 IDB TRIIODOBENZOIC ACID)
HETNAM     IDB 3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]
HETNAM   2 IDB PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID
FORMUL      IDB    C20 H14 N2 O6 I6

RESIDUE   IDC     47
CONECT      C1A    4 C2A  O5A  O4B HC1A 
CONECT      C2A    4 C1A  C3A  O2A 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 1HCA 2HCA 
CONECT      O2A    2 C2A HO2A 
CONECT      O3A    2 C3A HO3A 
CONECT      O4A    2 C4A HO4A 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A HO6A 
CONECT      C1B    3 C2B  N1B  N2B 
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  N1B HC5B 
CONECT      C6B    4 C5B  O6B 1HCB 2HCB 
CONECT      O2B    2 C2B HO2B 
CONECT      O3B    2 C3B HO3B 
CONECT      O4B    2 C1A  C4B 
CONECT      N1B    3 C1B  C5B  C8B 
CONECT      O6B    2 C6B HO6B 
CONECT      N2B    2 C1B  C7B 
CONECT      C7B    3 N2B  C8B HC7B 
CONECT      C8B    3 N1B  C7B HC8B 
CONECT     HC1A    1 C1A 
CONECT     HC2A    1 C2A 
CONECT     HO2A    1 O2A 
CONECT     HC3A    1 C3A 
CONECT     HO3A    1 O3A 
CONECT     HC4A    1 C4A 
CONECT     HO4A    1 O4A 
CONECT     HC5A    1 C5A 
CONECT     1HCA    1 C6A 
CONECT     2HCA    1 C6A 
CONECT     HO6A    1 O6A 
CONECT     HC2B    1 C2B 
CONECT     HO2B    1 O2B 
CONECT     HC3B    1 C3B 
CONECT     HO3B    1 O3B 
CONECT     HC4B    1 C4B 
CONECT     HC5B    1 C5B 
CONECT     1HCB    1 C6B 
CONECT     2HCB    1 C6B 
CONECT     HO6B    1 O6B 
CONECT     HC7B    1 C7B 
CONECT     HC8B    1 C8B 
END
HET    IDC             47
HETSYN     IDC IMIDAZOLE-DERIVED CELLOBIOSE
HETNAM     IDC 5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]
HETNAM   2 IDC PYRIDIN-6YL-7,8-DIOL-GLUCOPYRANOSIDE
FORMUL      IDC    C14 H22 N2 O9

RESIDUE   IDD     36
CONECT      C1     3 C2   C6   C7B 
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      C1B    3 C2B  N1B  N2B 
CONECT      C2B    4 C1B  C3B  O2B 1H2B 
CONECT      C3B    4 C2B  C4B  O3B 1H3B 
CONECT      C4B    4 C3B  C5B  O4B 1H4B 
CONECT      C5B    4 C4B  C6B  N1B 1H5B 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
CONECT      O2B    2 C2B 1HO2 
CONECT      O3B    2 C3B 1HO3 
CONECT      O4B    2 C4B 1HO4 
CONECT      N1B    3 C1B  C5B  C8B 
CONECT      O6B    2 C6B 1HO6 
CONECT      N2B    2 C1B  C7B 
CONECT      C7B    3 C1   N2B  C8B 
CONECT      C8B    3 N1B  C7B 1H8B 
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H8B    1 C8B 
CONECT     1H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     1H4B    1 C4B 
CONECT     1H3B    1 C3B 
CONECT     1H2B    1 C2B 
CONECT     1HO2    1 O2B 
CONECT     1HO3    1 O3B 
CONECT     1HO4    1 O4B 
CONECT     1HO6    1 O6B 
END
HET    IDD             36
HETSYN     IDD GLUCO-PHENYLIMIDAZOLE
HETNAM     IDD (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-
HETNAM   2 IDD TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      IDD    C14 H16 N2 O4

RESIDUE   IDE     41
CONECT      O6B    2 H6B  C6B 
CONECT      C6B    4 O6B 1H6B 2H6B  C5B 
CONECT      C5B    4 C6B  H5B  N1B  C4B 
CONECT      C4B    4 C5B  C3B  H4B  O4B 
CONECT      O4B    2 C4B  H3  
CONECT      C3B    4 C4B  C2B  H3B  O3B 
CONECT      O3B    2 C3B  H2  
CONECT      C2B    4 C3B  C1B  H2B  O2B 
CONECT      O2B    2 C2B  H1  
CONECT      N1B    3 C5B  C8B  C1B 
CONECT      C8B    3 N1B  H8B  C7B 
CONECT      C7B    3 C8B  N2B  C7  
CONECT      N2B    2 C7B  C1B 
CONECT      C1B    3 C2B  N1B  N2B 
CONECT      C7     4 C7B 1H7  2H7   N1  
CONECT      N1     3 C7   HN1  C1  
CONECT      C1     3 N1   C2   C6  
CONECT      C6     3 C1   C5   H8  
CONECT      C5     3 C6   C4   H7  
CONECT      C4     3 C5   C3   H6  
CONECT      C3     3 C4   C2   H5  
CONECT      C2     3 C1   C3   H4  
CONECT      H6B    1 O6B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H5B    1 C5B 
CONECT      H8B    1 C8B 
CONECT      H2B    1 C2B 
CONECT      H1     1 O2B 
CONECT      H3B    1 C3B 
CONECT      H2     1 O3B 
CONECT      H4B    1 C4B 
CONECT      H3     1 O4B 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN1    1 N1  
CONECT      H4     1 C2  
CONECT      H5     1 C3  
CONECT      H6     1 C4  
CONECT      H7     1 C5  
CONECT      H8     1 C6  
END
HET    IDE             41
HETSYN     IDE ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
HETNAM     IDE (5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-
HETNAM   2 IDE (HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      IDE    C15 H19 N3 O4

RESIDUE   IDG     26
CONECT      C5     4 O5   C4   C6   H5  
CONECT      O5     2 C5   C1  
CONECT      C1     4 O5   C2   O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   N2   C3   H2  
CONECT      N2     3 C2  1HN2 2HN2 
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  1H6  2H6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    IDG             26
HETNAM     IDG O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE
FORMUL      IDG    C6 H14 N2 O4

RESIDUE   IDH     14
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   O4  
CONECT      O4     1 C4  
CONECT      C5     4 C4   C6   I5   H5  
CONECT      C6     4 N1   C5  1H6C 2H6C 
CONECT      I5     1 C5  
CONECT      H1     1 N1  
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
END
HET    IDH             14
HETNAM     IDH (5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE
FORMUL      IDH    C4 H5 N2 O2 I1

RESIDUE   IDI     21
CONECT      I      1 C6  
CONECT      C4     3 C5   C9  1HC4 
CONECT      C5     3 C4   C6  1HC5 
CONECT      C6     3 I    C5   C7  
CONECT      C7     3 C6   C8  1HC7 
CONECT      C8     3 C7   C9   C1  
CONECT      C9     3 C4   C8   C3  
CONECT      C1     4 C8   N1  1HC1 2HC1 
CONECT      C2     4 C3   N1  1HC2 2HC2 
CONECT      C3     4 C9   C2  1HC3 2HC3 
CONECT      N1     3 C1   C2  1HN1 
CONECT     1HN1    1 N1  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     1HC7    1 C7  
END
HET    IDI             21
HETNAM     IDI 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
FORMUL      IDI    C9 H10 N1 I1

RESIDUE   IDM     18
CONECT      N1     3 C2   C7A  HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4A 1H3  2H3  
CONECT      C4A    3 C3   C4   C7A 
CONECT      C4     3 C4A  C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C7A  H7  
CONECT      C7A    3 N1   C4A  C7  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
END
HET    IDM             18
HETNAM     IDM INDOLINE
FORMUL      IDM    C8 H9 N1

RESIDUE   IDN     50
CONECT      C01    3 C02  N06  N19 
CONECT      C02    3 C01  C03  C25 
CONECT      C03    3 C02  C04  H03 
CONECT      C04    3 C03  C05  C07 
CONECT      C05    3 C04  N06  H05 
CONECT      N06    2 C01  C05 
CONECT      C07    3 C04  C08  H07 
CONECT      C08    3 C07  C09  H08 
CONECT      C09    3 C08  O10  N11 
CONECT      O10    1 C09 
CONECT      N11    3 C09  C12  C13 
CONECT      C12    4 N11 1H12 2H12 3H12 
CONECT      C13    4 N11  C14 1H13 2H13 
CONECT      C14    3 C13  C15  C18 
CONECT      C15    3 C14  N16  H15 
CONECT      N16    3 C15  C17  C20 
CONECT      C17    3 N16  C18  C23 
CONECT      C18    3 C14  C17  C24 
CONECT      N19    3 C01  C27  H19 
CONECT      C20    4 N16 1H20 2H20 3H20 
CONECT      C21    3 C22  C24  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C17  C22  H23 
CONECT      C24    3 C18  C21  H24 
CONECT      C25    4 C02  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    3 N19  C26  O28 
CONECT      O28    1 C27 
CONECT      H19    1 N19 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H03    1 C03 
CONECT      H05    1 C05 
CONECT      H07    1 C07 
CONECT      H08    1 C08 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H24    1 C24 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
END
HET    IDN             50
HETSYN     IDN INDOLE NAPHTHYRIDINONE
HETNAM     IDN (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO
HETNAM   2 IDN -5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE
FORMUL      IDN    C22 H22 N4 O2

RESIDUE   IDO      1
CONECT      I      0
END
HET    IDO              1
HETNAM     IDO IODO GROUP
FORMUL      IDO    I1

RESIDUE   IDP     41
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
END
HET    IDP             41
HETNAM     IDP INOSINE-5'-DIPHOSPHATE
FORMUL      IDP    C10 H14 N4 O11 P2

RESIDUE   IDR     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   O6A  O6B 
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      O6A    1 C6  
CONECT      O6B    2 C6   HOB 
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  
xxCONECT      HOB    1 O6B 
END
HET    IDR             23
HETNAM     IDR L-IDURONIC ACID
FORMUL      IDR    C6 H10 O7

RESIDUE   IDS     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   HO1 
CONECT      O2     2 C2   S   
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O61    1 C6  
CONECT      O62    2 C6   HO6 
CONECT      S      4 O2   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
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      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT      HO6    1 O62 
CONECT     3HOS    1 O3S 
END
HET    IDS             27
HETNAM     IDS O2-SULFO-GLUCURONIC ACID
FORMUL      IDS    C6 H10 O10 S1

RESIDUE   IDT     21
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   O5  
CONECT      C6     3 C5   O6A  O6B 
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      O6A    1 C6  
CONECT      O6B    2 C6   HOB 
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      HO4    1 O4  
xxCONECT      HOB    1 O6B 
END
HET    IDT             21
HETNAM     IDT 4,5-DEHYDRO-L-IDURONIC ACID
FORMUL      IDT    C6 H8 O7

RESIDUE   IDU     25
CONECT      C1     4 C2   O5  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     3 C5   O61  O62 
CONECT      O2     2 C2   S   
CONECT      O3     2 C3   HO3 
CONECT      O5     2 C1   C5  
CONECT      O61    1 C6  
CONECT      O62    2 C6   HO6 
CONECT      S      4 O2   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO3    1 O3  
xxCONECT      HO6    1 O62 
CONECT     3HOS    1 O3S 
END
HET    IDU             25
HETNAM     IDU 1,4-DIDEOXY-O2-SULFO-GLUCURONIC ACID
FORMUL      IDU    C6 H10 O8 S1

RESIDUE   IDZ     28
CONECT      C1     3 C2   C17  H1  
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   C7   NAI 
CONECT      C7     3 C6   N8   NAL 
CONECT      N8     3 C7   C9   H8  
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  NAL 
CONECT      N16    3 C17  NAI  H16 
CONECT      C17    3 C1   C5   N16 
CONECT      NAL    2 C7   C14 
CONECT      NAI    2 C6   N16 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H8     1 N8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H16    1 N16 
END
HET    IDZ             28
HETNAM     IDZ 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE
FORMUL      IDZ    C14 H10 N4

RESIDUE   IEM     38
CONECT      C1     3 O1A  O1B  C2  
CONECT      C2     3 C1   C3   O6  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     4 C3   H4   O4   C5  
CONECT      C5     4 C4   H5   N5   C6  
CONECT      C6     4 C5   H6   O6   O7  
CONECT      O7     2 C6   C7  
CONECT      C7     4 O7  1H7  2H7   C8  
CONECT      C8     4 C7   H8   C9   C10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C11    3 N5   O11  C12 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      N5     3 C5   C11  HN5 
CONECT      O1A    2 C1   H1A 
CONECT      O1B    1 C1  
CONECT      O4     2 C4   HO4 
CONECT      O6     2 C2   C6  
CONECT      O11    1 C11 
CONECT      H1A    1 O1A 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    IEM             38
HETSYN     IEM ISOBUTYL ETHER MIMETIC
HETNAM     IEM 5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN
HETNAM   2 IEM -2-CARBOXYLIC ACID
FORMUL      IEM    C12 H19 N1 O6

RESIDUE   IET     35
CONECT      C1     3 C7   C2   C6  
CONECT      C7     4 C1   C8  1H7  2H7  
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 C7   N1   N3  
CONECT      N1     3 C8   C9   HN1 
CONECT      C9     3 N1   N5   S2  
CONECT      N5     3 C9   C11  HN5 
CONECT      S2     1 C9  
CONECT      N3     2 C8   HN3 
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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN1    1 N1  
CONECT      HN5    1 N5  
CONECT      HN3    1 N3  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    IET             35
HETNAM     IET 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-
HETNAM   2 IET ETHYL]-THIOUREA
FORMUL      IET    C16 H12 N4 CL2 S1

RESIDUE   IEY     41
CONECT      CA1    3 CB1  C1   HA1 
CONECT      CB1    3 CA1  CG1  HB1 
CONECT      CG1    3 CB1  CD3  N21 
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   H2  
CONECT      CA2    3 N2   C2   CB2 
CONECT      CA3    4 N3   C   1HA3 2HA3 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
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   HO1 
CONECT      C      3 CA3  O    OXT 
CONECT      O      1 C   
CONECT      CD3    3 CG1  NE1  HD3 
CONECT      NE1    3 CD3  C22  HA  
CONECT      N21    2 CG1  C22 
CONECT      C22    3 NE1  N21  H22 
CONECT      OXT    2 C    HXT 
CONECT      HA1    1 CA1 
CONECT      HB1    1 CB1 
CONECT      HD3    1 CD3 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H2     1 O2  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HO1    1 OH  
CONECT      HA     1 NE1 
CONECT      H22    1 C22 
xxCONECT      HXT    1 OXT 
END
HET    IEY             41
HETNAM     IEY 2-((1E)-2-(5-IMIDAZOLYL)ETHENYL)-4-(P-
HETNAM   2 IEY HYDROXYBENZYLIDENE)-5-IMIDAZOLINONE
FORMUL      IEY    C17 H16 N4 O4

RESIDUE   IFG     31
CONECT      N1     4 C2   C9  1HN1 2HN1 
CONECT      C2     4 N1   C3   N2   HC2 
CONECT      C3     4 C2   C4   O3   HC3 
CONECT      C4     4 C3   C5   O4   HC4 
CONECT      C5     4 C4   C6   C9   HC5 
CONECT      C6     4 C5   O6  1HC6 2HC6 
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1HC8 2HC8 3HC8 
CONECT      C9     4 N1   C5  1HC9 2HC9 
CONECT      N2     3 C2   C7   HN2 
CONECT      O7     1 C7  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O6     2 C6   HO6 
CONECT      HO6    1 O6  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HC4    1 C4  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HN2    1 N2  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
END
HET    IFG             31
HETNAM     IFG (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-
HETNAM   2 IFG HYDROXYMETHYL-PIPERIDINIUM
FORMUL      IFG    C8 H17 N2 O4 1+

RESIDUE   IFL     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     3 C3   N    O2  
CONECT      N      3 C2   C7   H   
CONECT      C7     4 N    C5  1H7C 2H7C 
CONECT      C5     4 C4   C7   C6   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      O2     1 C2  
CONECT      H4     1 O4  
CONECT      HA     1 C4  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      HB     1 O3  
CONECT      H      1 N   
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    IFL             22
HETSYN     IFL ISOFAGOMINE LACTAM
HETNAM     IFL (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-
HETNAM   2 IFL ONE
FORMUL      IFL    C6 H11 N1 O4

RESIDUE   IFM     23
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   1H2C 2H2C 
CONECT      N      3 C2   C1   H   
CONECT      C1     4 N    C5  1H1C 2H1C 
CONECT      C5     4 C4   C1   C6   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      H4     1 O4  
CONECT      HA     1 C4  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      HB     1 O3  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H      1 N   
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    IFM             23
HETSYN     IFM (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL
HETNAM     IFM 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE
FORMUL      IFM    C6 H13 N1 O3

RESIDUE   IFP     16
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    2 C4A  HN4 
CONECT      C5A    3 C4A  C6A  C7A 
CONECT      C6A    3 N1A  C5A 1H6A 
CONECT      C7A    3 C5A 1H7A 2H7A 
CONECT      F1     1 CM2 
CONECT      F2     1 CM2 
CONECT      F3     1 CM2 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     1H6A    1 C6A 
CONECT      HN4    1 N4A 
END
HET    IFP             16
HETSYN     IFP 4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE
HETNAM     IFP 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-
HETNAM   2 IFP YLIDENEAMINE
FORMUL      IFP    C6 H4 N3 F3

RESIDUE   IG      38
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      O3*    2 C3*  H3T 
CONECT      C1*    4 C2*  O4*  N9   H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      C3*    4 O3*  C2*  C4*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      O4*    2 C1*  C4* 
CONECT      O2*    2 C2* 2HO* 
CONECT      N6     3 C6  1H6  2H6  
CONECT      O2     1 C2  
CONECT      C6     3 N6   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 O2   N3   N1  
CONECT      N1     3 C6   C2   H1  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     2HO*    1 O2* 
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
CONECT      H1     1 N1  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H3T    1 O3* 
END
HET    IG              38
HETNAM     IG  ISOGUANOSINE-5'-MONOPHOSPHATE
FORMUL      IG     C10 H14 N5 O8 P1

RESIDUE   IGL     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB   CD1 1HG1 2HG1 
CONECT      CG2    4 CB   CD2 1HG2 2HG2 
CONECT      CD1    3 CG1  CE1  CD2 
CONECT      CE1    3 CD1  CH1  HE1 
CONECT      CH1    3 CE1  CH2  HH1 
CONECT      CH2    3 CH1  CE2  HH2 
CONECT      CE2    3 CH2  CD2  HE2 
CONECT      CD2    3 CG2  CD1  CE2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT      HE1    1 CE1 
CONECT      HH1    1 CH1 
CONECT      HH2    1 CH2 
CONECT      HE2    1 CE2 
END
HET    IGL             27
HETNAM     IGL ALPHA-AMINO-2-INDANACETIC ACID
FORMUL      IGL    C11 H13 N1 O2

RESIDUE   IGN     69
CONECT      C1     3 O2   N3   C12 
CONECT      O2     1 C1  
CONECT      N3     3 C1   C4  1H3  
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C6   C8  1H7  
CONECT      C8     3 N7   N9   N10 
CONECT      N9     2 C8  1H9  
CONECT      N10    3 C8  1H10 2H10 
CONECT      N11    3 C12  C16  C32 
CONECT      C12    4 C1   N11  C13 1H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 N11  C15 1H16 2H16 
CONECT      O31    1 C32 
CONECT      C32    3 N11  O31  C33 
CONECT      C33    4 C32  C34  N21 1H33 
CONECT      C34    4 C33  C52 1H34 2H34 
CONECT      C51    4 C52  C56 1H51 2H51 
CONECT      C52    4 C34  C51  C53 1H52 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  C55 1H54 2H54 
CONECT      C55    4 C54  C56 1H55 2H55 
CONECT      C56    4 C51  C55 1H56 2H56 
CONECT      N21    3 C33  C22 1H21 
CONECT      C22    4 N21  C23 1H22 2H22 
CONECT      C23    3 C22  O24  O25 
CONECT      O24    1 C23 
CONECT      O25    2 C23 1H25 
CONECT     1H25    1 O25 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 N21 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     1H3     1 N3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 N7  
CONECT     1H9     1 N9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
END
HET    IGN             69
HETSYN     IGN INOGATRAN (ASTRA-ZENECA)
HETNAM     IGN {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}
HETNAM   2 IGN PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-
HETNAM   3 IGN (CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID
FORMUL      IGN    C21 H38 N6 O4

RESIDUE   IGP     33
CONECT      C1     4 OP4  C2  1H1  2H1  
CONECT      P      4 OP1  OP2  OP3  OP4 
CONECT      OP1    2 P   1HOP 
CONECT      OP2    2 P   2HOP 
CONECT      OP3    1 P   
CONECT      OP4    2 C1   P   
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O3   CG   H3  
CONECT      O3     2 C3   HO3 
CONECT      CG     3 C3   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  HN1 
CONECT      CZ2    3 CE2  CH2  HZ2 
CONECT      CZ3    3 CE3  CH2  HZ3 
CONECT      CH2    3 CZ2  CZ3  HH2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT     1HOP    1 OP1 
xxCONECT     2HOP    1 OP2 
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      HE3    1 CE3 
CONECT      HD1    1 CD1 
CONECT      HN1    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
CONECT      HH2    1 CH2 
END
HET    IGP             33
HETNAM     IGP INDOLE-3-GLYCEROL PHOSPHATE
FORMUL      IGP    C11 H14 N1 O6 P1

RESIDUE   IGU     37
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C6     3 N6   N1   C5  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 N7   C6   C4  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
CONECT     *HO3    1 O3* 
END
HET    IGU             37
HETNAM     IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE
FORMUL      IGU    C10 H14 N5 O7 P1

RESIDUE   IH1     65
CONECT      C27    3 C28 BR    C26 
CONECT      C28    3 C27  C29 HC28 
CONECT      C29    3 C28  C24 HC29 
CONECT      C24    3 C29  C25  S   
CONECT      C25    3 C24  C26 HC25 
CONECT      C26    3 C27  C25 HC26 
CONECT     BR      1 C27 
CONECT      S      4 C24  O1   O2   C23 
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      C23    4 S    C22 1H23 2H23 
CONECT      C22    4 C23  N20 1H22 2H22 
CONECT      C13    4 C14  N18  C12 HC13 
CONECT      C14    3 C13  C15 HC14 
CONECT      C15    3 C14  C16 HC15 
CONECT      C16    4 C15  N17 1H16 2H16 
CONECT      C19    3 N17  O19  N20 
CONECT      C21    3 N18  O21  N20 
CONECT      N17    3 C16  C19  N18 
CONECT      N18    3 C13  C21  N17 
CONECT      O21    1 C21 
CONECT      O19    1 C19 
CONECT      N20    3 C22  C19  C21 
CONECT      C12    3 C13  O12  N9  
CONECT      O12    1 C12 
CONECT      C1     4 C2   N9  1HC1 2HC1 
CONECT      C2     4 C1   C3   C7   HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6   C8   HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      N9     3 C12  C1   HN9 
CONECT      C7     4 C2   C6  1HC7 2HC7 
CONECT      C8     3 C5   N11  N10 
CONECT      N11    3 C8  1H11 2H11 
CONECT      N10    2 C8  HN10 
CONECT     HN10    1 N10 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HN9    1 N9  
CONECT     HC13    1 C13 
CONECT     HC14    1 C14 
CONECT     HC15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     HC25    1 C25 
CONECT     HC26    1 C26 
CONECT     HC28    1 C28 
CONECT     HC29    1 C29 
END
HET    IH1             65
HETNAM     IH1 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,
HETNAM   2 IH1 8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-
HETNAM   3 IH1 CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
FORMUL      IH1    C23 H29 N6 O5 BR1 S1

RESIDUE   IH2     75
CONECT      N9     3 C1   C12  HN9 
CONECT      C1     4 N9   C2  1H1  2H1  
CONECT      N10    3 C8  1H10 2H10 
CONECT      N11    2 C8  HN11 
CONECT      C8     3 N10  N11  C5  
CONECT      C2     4 C1   C7   C3   H2  
CONECT      C7     4 C2   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C8   C6   C4   H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C17    4 N18  C15 1H17 2H17 
CONECT      N18    3 C17  C20  N19 
CONECT      C20    3 N18  O20  N21 
CONECT      O20    1 C20 
CONECT      N21    3 C20  C22  C23 
CONECT      C22    3 N21  O22  N19 
CONECT      O22    1 C22 
CONECT      N19    3 N18  C22  C13 
CONECT      C13    4 N19  C14  C12  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C17  C14  C16 
CONECT      C12    3 N9   C13  O12 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      O12    1 C12 
CONECT      C23    4 N21  C24 1H23 2H23 
CONECT      C24    4 C23  C25  C31  H24 
CONECT      C28    3 C29  C27  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C25  H30 
CONECT      C25    3 C24  C30  C26 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C28  C26  H27 
CONECT      C34    3 C35  C33  H34 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C35  C31  H36 
CONECT      C31    3 C24  C36  C32 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C34  C32  H33 
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     HN11    1 N11 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN9    1 N9  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H23    1 C23 
CONECT     2H23    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      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
END
HET    IH2             75
HETNAM     IH2 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-
HETNAM   2 IH2 TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-
HETNAM   3 IH2 CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
FORMUL      IH2    C30 H36 N6 O3

RESIDUE   IH3     76
CONECT      C1     3 NC   C2   C5  
CONECT      NC     3 C1   C3   HNC 
CONECT      C3     3 NC   NA   NB  
CONECT      NA     2 C3   C2  
CONECT      C2     3 C1   NA   HC2 
CONECT      NB     3 C3  1HNB 2HNB 
CONECT      N10    3 C8   C11 HN10 
CONECT      C7     4 C8   C6  1HC7 2HC7 
CONECT      C8     4 N10  C7   C9   HC8 
CONECT      C9     4 C8   C4  1HC9 2HC9 
CONECT      C4     4 C9   C5  1HC4 2HC4 
CONECT      C5     4 C1   C4   C6   HC5 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      N20    3 C19  C21  C22 
CONECT      C19    3 N20  O19  N17 
CONECT      O19    1 C19 
CONECT      N17    3 C19  N18  C16 
CONECT      N18    3 N17  C21  C12 
CONECT      C21    3 N20  N18  O21 
CONECT      O21    1 C21 
CONECT      C16    4 N17  C14 1H16 2H16 
CONECT      C14    3 C16  C13  C15 
CONECT      C13    3 C14  C12 HC13 
CONECT      C12    4 N18  C13  C11 HC12 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C11    3 N10  C12  O11 
CONECT      O11    1 C11 
CONECT      C23    4 C22  C24  C30 HC23 
CONECT      C22    4 N20  C23 1H22 2H22 
CONECT      C24    3 C23  C25  C29 
CONECT      C25    3 C24  C26 HC25 
CONECT      C26    3 C25  C27 HC26 
CONECT      C27    3 C26  C28 HC27 
CONECT      C28    3 C27  C29 HC28 
CONECT      C29    3 C24  C28 HC29 
CONECT      C30    3 C23  C31  C35 
CONECT      C31    3 C30  C32 HC31 
CONECT      C32    3 C31  C33 HC32 
CONECT      C33    3 C32  C34 HC33 
CONECT      C34    3 C33  C35 HC34 
CONECT      C35    3 C30  C34 HC35 
CONECT     1HNB    1 NB  
CONECT     2HNB    1 NB  
CONECT      HC2    1 C2  
CONECT      HNC    1 NC  
CONECT      HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     HN10    1 N10 
CONECT     HC12    1 C12 
CONECT     HC13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     HC23    1 C23 
CONECT     HC25    1 C25 
CONECT     HC26    1 C26 
CONECT     HC27    1 C27 
CONECT     HC28    1 C28 
CONECT     HC29    1 C29 
CONECT     HC31    1 C31 
CONECT     HC32    1 C32 
CONECT     HC33    1 C33 
CONECT     HC34    1 C34 
CONECT     HC35    1 C35 
END
HET    IH3             76
HETNAM     IH3 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-
HETNAM   2 IH3 TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-
HETNAM   3 IH3 CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-
HETNAM   4 IH3 CYCLOHEXYL]-AMIDE
FORMUL      IH3    C31 H35 N7 O3

RESIDUE   IH4     88
CONECT      O27    1 C26 
CONECT      C26    3 O27  O28  C25 
CONECT      O28    2 C26  C29 
CONECT      C29    4 O28 1H29 2H29 3H29 
CONECT      C25    4 C26  C24 1H25 2H25 
CONECT      C24    3 C25  C30  C23 
CONECT      C30    3 C24  C31  H30 
CONECT      C31    3 C30  C21  H31 
CONECT      C23    3 C24  C22  H23 
CONECT      C22    3 C23  C21  H22 
CONECT      C21    3 C31  C22  C20 
CONECT      C20    3 C21  C32  C19 
CONECT      C32    3 C20  C33  H32 
CONECT      C33    3 C32  C17  H33 
CONECT      C19    3 C20  C18  H19 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C33  C18  C16 
CONECT      C16    4 C17  N3  1H16 2H16 
CONECT      N3     3 C16  C2   C4  
CONECT      C2     3 N3   C34  O1  
CONECT      C34    3 C2   C35  C44 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C35  C37  H36 
CONECT      C37    3 C36  C43  C38 
CONECT      C43    3 C37  C44  H43 
CONECT      C44    3 C34  C43  H44 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41 1H42 2H42 3H42 
CONECT      O1     1 C2  
CONECT      C4     4 N3   C5   C15  H4  
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   N7  1H6C 2H6C 
CONECT      N7     3 C6   C14  C8  
CONECT      C14    4 N7   C15 1H14 2H14 
CONECT      C15    4 C4   C14 1H15 2H15 
CONECT      C8     4 N7   C9  1H8C 2H8C 
CONECT      C9     3 C8   N10  N13 
CONECT      N10    3 C9   C11  H10 
CONECT      C11    3 N10  C12  H11 
CONECT      C12    3 C11  N13  H12 
CONECT      N13    2 C9   C12 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H30    1 C30 
CONECT      H23    1 C23 
CONECT      H31    1 C31 
CONECT      H22    1 C22 
CONECT      H32    1 C32 
CONECT      H19    1 C19 
CONECT      H33    1 C33 
CONECT      H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H4     1 C4  
CONECT      H35    1 C35 
CONECT      H44    1 C44 
CONECT      H36    1 C36 
CONECT      H43    1 C43 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H10    1 N10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
END
HET    IH4             88
HETNAM     IH4 N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)
FORMUL      IH4    C37 H44 N4 O3

RESIDUE   IH5     45
CONECT      O3     2 HO3  C15 
CONECT      C15    3 O3   O4   C13 
CONECT      O4     1 C15 
CONECT      C13    4 C15 1H13 2H13  C01 
CONECT      C01    3 C13  C11  C03 
CONECT      C11    3 C01  H11  C09 
CONECT      C09    3 C11  C07  CL6 
CONECT      C07    3 C09  O2   C05 
CONECT      O2     2 C07  C2  
CONECT      C2     3 O2   C12  C4  
CONECT      C12    3 C2   H12  C10 
CONECT      C10    3 C12  H10  C8  
CONECT      C8     3 C10  O1   C6  
CONECT      O1     2 C8   HO1 
CONECT      C6     3 C8   C4   C14 
CONECT      C4     3 C2   C6   H4  
CONECT      C14    4 C6   H14  C16  C18 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C18    4 C14 1H18 2H18 3H18 
CONECT      C05    3 C07  C03  CL5 
CONECT      C03    3 C01  C05  H03 
CONECT      CL5    4 C05 1HL5 2HL5 3HL5 
CONECT      CL6    4 C09 1HL6 2HL6 3HL6 
CONECT      HO3    1 O3  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      HO1    1 O1  
CONECT      H4     1 C4  
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H03    1 C03 
CONECT     1HL5    1 CL5 
CONECT     2HL5    1 CL5 
CONECT     3HL5    1 CL5 
CONECT     1HL6    1 CL6 
CONECT     2HL6    1 CL6 
CONECT     3HL6    1 CL6 
END
HET    IH5             45
HETSYN     IH5 3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)
HETSYN   2 IH5 PHENYLACETIC ACID
HETNAM     IH5 [4-(4-HYDROXY-3-ISOPROPYLPHENOXY)-3,5-DIMETHYLPHENYL]
HETNAM   2 IH5 ACETIC ACID
FORMUL      IH5    C19 H22 O4

RESIDUE   IH6     48
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     2 C1   C3  
CONECT      C3     2 C2   C4  
CONECT      C4     4 C3   O1  1H4  2H4  
CONECT      O1     2 C4   C5  
CONECT      C5     3 O1   C10  C6  
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   O2   O3   N1  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      N1     3 S1   C11  C14 
CONECT      C11    4 N1   C12 1H11 2H11 
CONECT      C12    4 C11  S2  1H12 2H12 
CONECT      S2     2 C12  C13 
CONECT      C13    4 S2   C16  C17  C14 
CONECT      C14    4 N1   C13  C15  H14 
CONECT      C15    3 C14  O4   N2  
CONECT      O4     1 C15 
CONECT      N2     3 C15  O5   HN2 
CONECT      O5     2 N2   HO5 
CONECT      C16    4 C13 1H16 2H16 3H16 
CONECT      C17    4 C13 1H17 2H17 3H17 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H14    1 C14 
CONECT      HN2    1 N2  
CONECT      HO5    1 O5  
END
HET    IH6             48
HETNAM     IH6 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-
HETNAM   2 IH6 2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
FORMUL      IH6    C17 H22 N2 O5 S2

RESIDUE   IHB     16
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   I3  
CONECT      I3     1 C3  
CONECT      C4     3 C3   C5   O4  
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  
xxCONECT      HO2    1 O2  
END
HET    IHB             16
HETNAM     IHB 3-IODO-4-HYDROXYBENZOIC ACID
FORMUL      IHB    C7 H5 O3 I1

RESIDUE   IHD     50
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   I1  1H2  2H2  
CONECT      I1     1 C2  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    IHD             50
HETNAM     IHD 1-IODOHEXADECANE
FORMUL      IHD    C16 H33 I1

RESIDUE   IHE     55
CONECT      C01    4 C04  N06 1H01 2H01 
CONECT      C02    4 C05 1H02 2H02  N03 
CONECT      N03    3 C02  C15  C04 
CONECT      C04    4 C01  N03 1H04 2H04 
CONECT      C05    4 C02  N06 1H05 2H05 
CONECT      N06    3 C01  C05  C16 
CONECT      C15    4 N03 1H15 2H15 3H15 
CONECT      C16    4 N06  C17 1H16 2H16 
CONECT      C17    4 C16  N18 1H17 2H17 
CONECT      N18    3 C17  C21  C19 
CONECT      C19    3 N18  H19  N20 
CONECT      N20    2 C19  C26 
CONECT      C21    3 N18  N22  C26 
CONECT      N22    2 C21  C23 
CONECT      C23    3 N22  N24  C27 
CONECT      N24    2 C23  C25 
CONECT      C25    3 N24  N28  C26 
CONECT      C26    3 N20  C21  C25 
CONECT      N28    3 C25  H28  C29 
CONECT      C29    4 N28  H29  C34  C30 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C29  C33 1H34 2H34 
CONECT      N35    1 C27 
CONECT      C27    2 C23  N35 
CONECT      H28    1 N28 
CONECT      H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1H02    1 C02 
CONECT     2H02    1 C02 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H04    1 C04 
CONECT     2H04    1 C04 
CONECT     1H01    1 C01 
CONECT     2H01    1 C01 
CONECT      H29    1 C29 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
END
HET    IHE             55
HETSYN     IHE NVP-ABE854
HETNAM     IHE 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-
HETNAM   2 IHE ETHYL]-9H-PURINE-2-CARBONITRILE
FORMUL      IHE    C19 H28 N8

RESIDUE   IHG     19
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   NE  1H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      NE     3 C2   CZ  1HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ   OH  1HH1 
CONECT      NH2    2 CZ  1HH2 
CONECT      OH     2 NH1 1HH  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1HE     1 NE  
CONECT     1HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     1HH     1 OH  
END
HET    IHG             19
HETNAM     IHG N-ISOPROPYL-N'-HYDROXYGUANIDINE
FORMUL      IHG    C4 H11 N3 O1

RESIDUE   IHI     56
CONECT      C01    3 N05  H01  N02 
CONECT      N02    2 C01  C03 
CONECT      C03    3 N02  C07  C04 
CONECT      C04    3 C03  N08  N05 
CONECT      N05    3 C01  C04  C12 
CONECT      C07    3 C03  N11  N09 
CONECT      N08    2 C04  C10 
CONECT      N09    2 C07  C10 
CONECT      C10    3 N08  N09  C26 
CONECT      N11    3 C07  H11  C32 
CONECT      C12    4 N05  H12  C16  C13 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C12  C15 1H16 2H16 
CONECT      N27    1 C26 
CONECT      C32    3 N11  C33  C37 
CONECT      C33    3 C32  H33  C34 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C34  H35  C36 
CONECT      C36    3 C35  H36  C37 
CONECT      C37    3 C32  C36  O38 
CONECT      O38    2 C37  C39 
CONECT      C39    4 O38 1H39 2H39  C40 
CONECT      C26    2 C10  N27 
CONECT      C40    4 C39 1H40 2H40  C41 
CONECT      C41    4 C40 1H41 2H41  N51 
CONECT      N51    3 C41  C52  C55 
CONECT      C52    3 N51  H52  N53 
CONECT      N53    2 C52  C54 
CONECT      C54    3 N53  H54  C55 
CONECT      C55    3 N51  C54  H55 
CONECT      H11    1 N11 
CONECT      H01    1 C01 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H52    1 C52 
CONECT      H54    1 C54 
CONECT      H55    1 C55 
END
HET    IHI             56
HETSYN     IHI NVP-ABI491
HETNAM     IHI 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-
HETNAM   2 IHI PHENYLAMINO]-9H-PURINE-2-CARBONITRILE
FORMUL      IHI    C23 H24 N8 O1

RESIDUE   IHJ     66
CONECT      N01    3 C07  C02  C16 
CONECT      C02    3 N01  H02  N03 
CONECT      N03    2 C02  C08 
CONECT      C05    3 N10  N06  C12 
CONECT      N06    2 C05  C07 
CONECT      C07    3 N01  N06  C08 
CONECT      C08    3 N03  C07  C09 
CONECT      C09    3 C08  N11  N10 
CONECT      N10    2 C05  C09 
CONECT      N11    3 C09  H11  C30 
CONECT      N13    1 C12 
CONECT      C16    4 N01  H16  C20  C17 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C16  C19 1H20 2H20 
CONECT      C30    3 N11  C31  C35 
CONECT      C31    3 C30  H31  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    3 C32  H33  C34 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    3 C30  C34  O40 
CONECT      O40    2 C35  C41 
CONECT      C41    4 O40 1H41 2H41  C42 
CONECT      C42    4 C41 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43  N51 
CONECT      N51    3 C43  C56  C52 
CONECT      C52    4 N51  C53 1H52 2H52 
CONECT      C53    4 C52  N54 1H53 2H53 
CONECT      N54    3 C53  C55  C61 
CONECT      C55    4 N54  C56 1H55 2H55 
CONECT      C56    4 N51  C55 1H56 2H56 
CONECT      C61    4 N54 1H61 2H61 3H61 
CONECT      C12    2 C05  N13 
CONECT      H11    1 N11 
CONECT      H02    1 C02 
CONECT      H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     3H61    1 C61 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
END
HET    IHJ             66
HETSYN     IHJ NVP-ABJ688
HETNAM     IHJ 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-
HETNAM   2 IHJ PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE
FORMUL      IHJ    C25 H32 N8 O1

RESIDUE   IHN    111
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   N5   C25  H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     3 N5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     4 C6   N8   C29  H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   C10  O9  
CONECT      O9     1 C9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12  O11  H11 
CONECT      O11    2 C11  HO1 
CONECT      C12    4 C11  C13  N14  H12 
CONECT      C13    4 C12  C30 1H13 2H13 
CONECT      N14    3 C12  C15  HN4 
CONECT      C15    3 N14  C16  O15 
CONECT      O15    1 C15 
CONECT      C16    4 C15  C33  N17  H16 
CONECT      N17    3 C16  C18  HN7 
CONECT      C18    3 N17  C19  O18 
CONECT      O18    1 C18 
CONECT      C19    4 C18  C36  N20  H19 
CONECT      N20    3 C19  C21  HN2 
CONECT      C21    3 N20  C22  O21 
CONECT      O21    1 C21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  C39  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C4   C26 1H25 2H25 
CONECT      C26    4 C25  C27  C28  H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      C28    4 C26 1H28 2H28 3H28 
CONECT      C29    4 C7  1H29 2H29 3H29 
CONECT      C30    4 C13  C31  C32  H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C32    4 C30 1H32 2H32 3H32 
CONECT      C33    4 C16  C34  C35  H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C35    4 C33 1H35 2H35 3H35 
CONECT      C36    4 C19  C37  C38  H36 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      C38    4 C36 1H38 2H38 3H38 
CONECT      C39    4 C23 1H39 2H39 3H39 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      HO1    1 O11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HN4    1 N14 
CONECT      H16    1 C16 
CONECT      HN7    1 N17 
CONECT      H19    1 C19 
CONECT      HN2    1 N20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
END
HET    IHN            111
HETSYN     IHN PEPSTATIN ; PEPSTATIN A
HETNAM     IHN 3-HYDROXY-4-ISOBUTYL-4-[AMINOCARBONYLETHYL(AMINO
HETNAM   2 IHN CARBONYL-2-HYDROXY-5-METHYLHEXYL)TRI(AMINOCARBONYL
HETNAM   3 IHN ISOBUTYL)]BUTANOIC ACID
FORMUL      IHN    C34 H63 N5 O9

RESIDUE   IHP     54
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   P1  
CONECT      P1     4 O11  O21  O31  O41 
CONECT      O21    1 P1  
CONECT      O31    2 P1   H31 
CONECT      O41    2 P1   H41 
CONECT      O12    2 C2   P2  
CONECT      P2     4 O12  O22  O32  O42 
CONECT      O22    1 P2  
CONECT      O32    2 P2   H32 
CONECT      O42    2 P2   H42 
CONECT      O13    2 C3   P3  
CONECT      P3     4 O13  O23  O33  O43 
CONECT      O23    1 P3  
CONECT      O33    2 P3   H33 
CONECT      O43    2 P3   H43 
CONECT      O14    2 C4   P4  
CONECT      P4     4 O14  O24  O34  O44 
CONECT      O24    1 P4  
CONECT      O34    2 P4   H34 
CONECT      O44    2 P4   H44 
CONECT      O15    2 C5   P5  
CONECT      P5     4 O15  O25  O35  O45 
CONECT      O25    1 P5  
CONECT      O35    2 P5   H35 
CONECT      O45    2 P5   H45 
CONECT      O16    2 C6   P6  
CONECT      P6     4 O16  O26  O36  O46 
CONECT      O26    1 P6  
CONECT      O36    2 P6   H36 
CONECT      O46    2 P6   H46 
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      H31    1 O31 
xxCONECT      H41    1 O41 
xxCONECT      H32    1 O32 
xxCONECT      H42    1 O42 
xxCONECT      H33    1 O33 
xxCONECT      H43    1 O43 
xxCONECT      H34    1 O34 
xxCONECT      H44    1 O44 
xxCONECT      H35    1 O35 
xxCONECT      H45    1 O45 
xxCONECT      H36    1 O36 
xxCONECT      H46    1 O46 
END
HET    IHP             54
HETSYN     IHP MYO-INOSITOL HEXAKISPHOSPHAT
HETNAM     IHP INOSITOL HEXAKISPHOSPHATE
FORMUL      IHP    C6 H18 O24 P6

RESIDUE   IHS     48
CONECT      C1     4 O1   HC1  C2   C6  
CONECT      O1     2 C1   S1  
CONECT      S1     4 O1   O4   O3   O2  
CONECT      O4     2 S1   HO4 
CONECT      O3     1 S1  
CONECT      O2     1 S1  
CONECT      C2     4 C1  2O1   HC2  C3  
CONECT     2O1     2 C2   S2  
CONECT      S2     42O1  2O2  2O3  2O4  
CONECT     2O3     1 S2  
CONECT     2O2     1 S2  
CONECT     2O4     2 S2  2HO4 
CONECT      C3     4 C2  3O1   HC3  C4  
CONECT     3O1     2 C3   S3  
CONECT      S3     43O1  3O2  3O3  3O4  
CONECT     3O3     1 S3  
CONECT     3O2     1 S3  
CONECT     3O4     2 S3  3HO4 
CONECT      C4     4 C3  4O1   HC4  C5  
CONECT     4O1     2 C4   S4  
CONECT      S4     44O1  4O2  4O3  4O4  
CONECT     4O3     1 S4  
CONECT     4O2     1 S4  
CONECT     4O4     2 S4  4HO4 
CONECT      C5     4 C4  5O1   HC5  C6  
CONECT     5O1     2 C5   S5  
CONECT      S5     45O1  5O2  5O3  5O4  
CONECT     5O3     1 S5  
CONECT     5O2     1 S5  
CONECT     5O4     2 S5  5HO4 
CONECT      C6     4 C1   C5  6O1   HC6 
CONECT     6O1     2 C6   S6  
CONECT      S6     46O1  6O2  6O3  6O4  
CONECT     6O3     1 S6  
CONECT     6O2     1 S6  
CONECT     6O4     2 S6  6HO4 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HO4    1 O4  
CONECT     2HO4    12O4  
CONECT     3HO4    13O4  
CONECT     4HO4    14O4  
CONECT     5HO4    15O4  
CONECT     6HO4    16O4  
END
HET    IHS             48
HETNAM     IHS D-MYO-INOSITOL-HEXASULPHATE
FORMUL      IHS    C6 H12 O24 S6

RESIDUE   IHU     35
CONECT      C51    4 O54 1H51 2H51 3H51 
CONECT      O54    2 C51  C19 
CONECT      C19    3 O54  C20  C18 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  O55  C23 
CONECT      O55    2 C22  H55 
CONECT      C23    3 C22  C18  H23 
CONECT      C18    3 C19  C23  N17 
CONECT      N17    3 C18  H17  C15 
CONECT      C15    3 N17  O16  N14 
CONECT      O16    1 C15 
CONECT      N14    3 C15  H14  C12 
CONECT      C12    3 N14  O13  C3  
CONECT      O13    1 C12 
CONECT      C3     3 C12  C4   C2  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   F10  C1  
CONECT      F10    1 C6  
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C3   C1  CL11 
CONECT     CL11    1 C2  
CONECT      H55    1 O55 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT      H17    1 N17 
CONECT      H14    1 N14 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H23    1 C23 
END
HET    IHU             35
HETSYN     IHU 1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-
HETSYN   2 IHU PHENYL)-UREA
HETNAM     IHU N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-
HETNAM   2 IHU METHOXYPHENYL)UREA
FORMUL      IHU    C15 H12 N2 O4 CL1 F1

RESIDUE   IIA     60
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   H6  
CONECT      N7     3 C3   C8   C37 
CONECT      C8     3 N7   C9   C10 
CONECT      C9     3 C4   C8   H9  
CONECT      C10    3 C8   N11  O56 
CONECT      N11    3 C10  C12  H11 
CONECT      C12    4 N11  C13  C17  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N15 1H14 2H14 
CONECT      N15    3 C14  C16  C27 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      C17    4 C12  C16 1H17 2H17 
CONECT      C27    4 N15  C28  C32  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C32    4 C27 1H32 2H32 3H32 
CONECT      C37    4 N7   C38 1H37 2H37 
CONECT      C38    3 C37  N41  C44 
CONECT      N41    2 C38  O42 
CONECT      O42    2 N41  C43 
CONECT      C43    3 O42  C44  C45 
CONECT      C44    3 C38  C43  H44 
CONECT      C45    3 C43  S46  C49 
CONECT      S46    2 C45  C47 
CONECT      C47    3 S46  C48 CL50 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    3 C45  C48  H49 
CONECT     CL50    1 C47 
CONECT      O56    1 C10 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H44    1 C44 
CONECT      H49    1 C49 
CONECT      H48    1 C48 
END
HET    IIA             60
HETNAM     IIA 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-
HETNAM   2 IIA ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
FORMUL      IIA    C25 H27 N4 O2 CL1 S1

RESIDUE   IIB     64
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   C11 
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   C37 
CONECT      C8     3 N7   C9   C10 
CONECT      C9     3 C4   C8   C7  
CONECT      C10    3 C8   N11  O56 
CONECT      N11    3 C10  C12  H11 
CONECT      C12    4 N11  C13  C17  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N15 1H14 2H14 
CONECT      N15    3 C14  C16  C27 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      C17    4 C12  C16 1H17 2H17 
CONECT      C27    4 N15  C28  C32  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C32    4 C27 1H32 2H32 3H32 
CONECT      C37    4 N7   C38 1H37 2H37 
CONECT      C38    3 C37  N41  C44 
CONECT      N41    2 C38  O42 
CONECT      O42    2 N41  C43 
CONECT      C43    3 O42  C44  C45 
CONECT      C44    3 C38  C43  H44 
CONECT      C45    3 C43  S46  C49 
CONECT      S46    2 C45  C47 
CONECT      C47    3 S46  C48 CL50 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    3 C45  C48  H49 
CONECT     CL50    1 C47 
CONECT      O56    1 C10 
CONECT      C7     2 C9   N1  
CONECT      N1     1 C7  
CONECT      C11    4 C2  1H11 2H11 3H11 
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H5     1 C5  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H44    1 C44 
CONECT      H49    1 C49 
CONECT      H48    1 C48 
END
HET    IIB             64
HETSYN     IIB 1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-
HETSYN   2 IIB CYANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-
HETSYN   3 IIB ISOPROPYL-PIPERIDIN-4-YL)-AMIDE
HETNAM     IIB 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-
HETNAM   2 IIB CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE
HETNAM   3 IIB -2-CARBOXAMIDE
FORMUL      IIB    C27 H28 N5 O2 CL1 S1

RESIDUE   IIC     36
CONECT      C1     4 N2   N3   CA1  H1  
CONECT      N2     2 C1   CA2 
CONECT      CA2    3 N2   CB2  C2  
CONECT      C2     3 CA2  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C1   C2   CA3 
CONECT      CA1    4 C1   N1   CB1  HA1 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CB1    4 CA1  OG1 1HB1 2HB1 
CONECT      OG1    2 CB1  HOG 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     4 CA3  O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    3 CB2  ND1  CD2 
CONECT      ND1    3 CG2  CE1  HND 
CONECT      CE1    3 ND1  NE2  HE1 
CONECT      NE2    2 CE1  CD2 
CONECT      CD2    3 CG2  NE2  HD2 
CONECT      H1     1 C1  
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HOG    1 OG1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HND    1 ND1 
CONECT      HE1    1 CE1 
CONECT      HD2    1 CD2 
END
HET    IIC             36
HETNAM     IIC 4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE
FORMUL      IIC    C11 H17 N5 O3

RESIDUE   IID     61
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   H6  
CONECT      N7     3 C3   C8   C17 
CONECT      C8     3 N7   C9   C11 
CONECT      C9     3 C4   C8   H9  
CONECT      C11    3 C8   N12  O45 
CONECT      N12    3 C11  C13  H12 
CONECT      C13    4 N12  C14  C10  H13 
CONECT      C14    4 C13  C26 1H14 2H14 
CONECT      C17    4 N7   C18 1H17 2H17 
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  O1  
CONECT      C25    3 C18  C24  H25 
CONECT      C26    4 C14  N1  1H26 2H26 
CONECT      O1     2 C24  C7  
CONECT      O45    1 C11 
CONECT      C7     4 O1  1H7C 2H7C 3H7C 
CONECT      C10    4 C13  C12 1H10 2H10 
CONECT      C12    4 C10  N1  1H12 2H12 
CONECT      N1     3 C26  C12  C16 
CONECT      C16    4 N1   C19  C20  H16 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C20    4 C16 1H20 2H20 3H20 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H12    1 N12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H21    1 C21 
CONECT      H25    1 C25 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    IID             61
HETSYN     IID 1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-
HETSYN   2 IID ISOPROPYL-PIPERIDIN- 4-YL)-AMIDE
HETNAM     IID N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-
HETNAM   2 IID INDOLE-2-CARBOXAMIDE
FORMUL      IID    C25 H31 N3 O2

RESIDUE   IIE     61
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   H6  
CONECT      N7     3 C3   C8   C37 
CONECT      C8     3 N7   C9   C10 
CONECT      C9     3 C4   C8   H9  
CONECT      C10    3 C8   N11  O56 
CONECT      N11    3 C10  C12  H11 
CONECT      C12    4 N11  C13  C17  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N15 1H14 2H14 
CONECT      N15    3 C14  C16  C27 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      C17    4 C12  C16 1H17 2H17 
CONECT      C27    4 N15  C28  C32  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C32    4 C27 1H32 2H32 3H32 
CONECT      C37    4 N7   C38 1H37 2H37 
CONECT      C38    3 C37  N12  O14 
CONECT      C43    3 C45  C40  H43 
CONECT      C40    3 C43  C47  H40 
CONECT      C45    3 C43  C49  N12 
CONECT      C47    3 C40  C48 CL50 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    3 C45  C48  H49 
CONECT      N12    3 C38  C45  HA  
CONECT      O14    1 C38 
CONECT     CL50    1 C47 
CONECT      O56    1 C10 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      HA     1 N12 
CONECT      H49    1 C49 
CONECT      H48    1 C48 
CONECT      H43    1 C43 
CONECT      H40    1 C40 
END
HET    IIE             61
HETNAM     IIE 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-
HETNAM   2 IIE ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
FORMUL      IIE    C25 H29 N4 O2 CL1

RESIDUE   IIL     22
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG2  CG1  HB  
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CG1    4 CB   CD1 1HG1 2HG1 
CONECT      CD1    4 CG1 1HD1 2HD1 3HD1 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
xxCONECT      HXT    1 OXT 
END
HET    IIL             22
HETSYN     IIL ALLO-ISOLEUCINE
HETNAM     IIL ISO-ISOLEUCINE
FORMUL      IIL    C6 H13 N1 O2

RESIDUE   IIN     32
CONECT      C1     3 N2   C7A  O1  
CONECT      O1     1 C1  
CONECT      N2     3 C1   C3   CM2 
CONECT      C3     4 N2   C3A  C1'  N3  
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 C1   C3A  C7  
CONECT      CM2    4 N2  1HM2 2HM2 3HM2 
CONECT      N3     3 C3  1HN3 2HN3 
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      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    IIN             32
HETNAM     IIN 2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-ONE
FORMUL      IIN    C15 H14 N2 O1

RESIDUE   IIP     88
CONECT      C      3 N8   C2   N2  
CONECT      C1     3 C10  C6   H1  
CONECT      C2     3 C    N    H2  
CONECT      C3     4 N   1H3  2H3  3H3  
CONECT      C4     3 N    N2   C5  
CONECT      C5     3 C4   O1   N1  
CONECT      C6     3 C1   N1   C8  
CONECT      C8     3 C6   N3   H8  
CONECT      C9     4 N3  1H9  2H9  3H9  
CONECT      C10    3 C1   N3   C11 
CONECT      C11    3 C10  O2   N4  
CONECT      C12    3 N4   C13  C14 
CONECT      C13    3 C12  C16  H13 
CONECT      C14    3 C12  N5   H14 
CONECT      C15    4 N5  1H15 2H15 3H15 
CONECT      C16    3 C13  N5   C23 
CONECT      C18    4 N6   C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  N7  1H20 2H20 
CONECT      C21    4 N7  1H21 2H21 3H21 
CONECT      C22    4 N7  1H22 2H22 3H22 
CONECT      C23    3 C16  O3   N11 
CONECT      C24    3 O4   C25  N8  
CONECT      C25    3 C24  N9   N10 
CONECT      C26    3 N10  C27  H26 
CONECT      C27    3 C26  N9   H27 
CONECT      C28    4 N9  1H28 2H28 3H28 
CONECT      C29    4 N11  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  O5   N6  
CONECT      O1     1 C5  
CONECT      O2     1 C11 
CONECT      O3     1 C23 
CONECT      O4     1 C24 
CONECT      O5     1 C31 
CONECT      N      3 C2   C3   C4  
CONECT      N1     3 C5   C6   HN1 
CONECT      N2     2 C    C4  
CONECT      N3     3 C8   C9   C10 
CONECT      N4     3 C11  C12  HN4 
CONECT      N5     3 C14  C15  C16 
CONECT      N6     3 C18  C31  HN6 
CONECT      N7     4 C20  C21  C22  HN7 
CONECT      N8     3 C    C24  HN8 
CONECT      N9     3 C25  C27  C28 
CONECT      N10    2 C25  C26 
CONECT      N11    3 C23  C29  H11 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      HN1    1 N1  
CONECT      HN4    1 N4  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
CONECT      HN8    1 N8  
CONECT      H11    1 N11 
END
HET    IIP             88
HETNAM     IIP IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      IIP    C30 H41 N12 O5 1+

RESIDUE   IK2     36
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N4A 1H4A 2H4A 
CONECT      N4A    3 C4A  OX   HNA 
CONECT      OX     2 N4A  C1' 
CONECT      C1'    4 OX   C2' 1H1' 2H1' 
CONECT      C2'    3 C1'  O1'  O2' 
CONECT      O1'    1 C2' 
CONECT      O2'    2 C2'  HO2 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HNA    1 N4A 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
xxCONECT      HO2    1 O2' 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    IK2             36
HETNAM     IK2 4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE
FORMUL      IK2    C10 H15 N2 O8 P1

RESIDUE   IK8     58
CONECT      F      1 C10 
CONECT      F1     1 C10 
CONECT      F2     1 C10 
CONECT      OT1    2 C    N   
CONECT      O1     1 C13 
CONECT      N      2 OT1  C2  
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      N2     3 N3   C9   C5  
CONECT      N3     2 N2   C7  
CONECT      N4     3 C14  C13  HN4 
CONECT      C      3 OT1  C3   C1  
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   H8  
CONECT      C9     3 N2   C8   C13 
CONECT      C10    4 F    F1   F2   C7  
CONECT      C13    3 O1   N4   C9  
CONECT      C14    3 N4   C19  C15 
CONECT      C15    3 C14  F3   C16 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  N5   C18 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C14  C18  H19 
CONECT      N5     3 C17  C21  C25 
CONECT      C21    3 N5   C22  H21 
CONECT      C22    3 C21  N6   H22 
CONECT      N6     2 C22  C25 
CONECT      C25    3 N5   N6   C11 
CONECT      F3     1 C15 
CONECT      C11    4 C25  N7  1H11 2H11 
CONECT      N7     3 C11  C20  C23 
CONECT      C20    4 N7  1H20 2H20 3H20 
CONECT      C23    4 N7  1H23 2H23 3H23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      HN4    1 N4  
CONECT      H8     1 C8  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H16    1 C16 
END
HET    IK8             58
HETSYN     IK8 1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-
HETSYN   2 IK8 FLUORO-4- [(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]
HETSYN   3 IK8 PHENYL]-1H-PYRAZOLE-5-CARBOXYAMIDE
HETNAM     IK8 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-
HETNAM   2 IK8 [(DIMETHYLAMINO)METHYL]-1H-IMIDAZOL-1-YL}-2-
HETNAM   3 IK8 FLUOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-
HETNAM   4 IK8 CARBOXAMIDE
FORMUL      IK8    C24 H20 N8 O2 F4

RESIDUE   IKT     37
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C1'  H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   O3   O4  
CONECT      O3     1 C9  
CONECT      O4     2 C9   HO4 
CONECT      C1'    4 C3   C2'  N1'  H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT      N1'    3 C1' 1HN1 2HN1 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT      HO4    1 O4  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
CONECT     1HN1    1 N1' 
CONECT     2HN1    1 N1' 
END
HET    IKT             37
HETNAM     IKT 3-(1-AMINOETHYL)NONANEDIOIC ACID
FORMUL      IKT    C11 H21 N1 O4

RESIDUE   ILA     57
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG2  CG1  HB  
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CG1    4 CB   CD  1HG1 2HG1 
CONECT      CD     4 CG1 1HD  2HD  3HD  
CONECT      C      3 CA   O    N3A 
CONECT      O      1 C   
CONECT      SA     4 O1A  O2A  N3A  N5' 
CONECT      O1A    1 SA  
CONECT      O2A    1 SA  
CONECT      N3A    3 C    SA   HNA 
CONECT      N5'    3 SA   C5'  HN5 
CONECT      C5'    4 N5'  C4' 1H5  2H5  
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  1H6  2H6  
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 
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT      HB     1 CB  
CONECT     1HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HNA    1 N3A 
CONECT      HN5    1 N5' 
CONECT     1H5     1 C5' 
CONECT     2H5     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     1H6     1 N6  
CONECT     2H6     1 N6  
END
HET    ILA             57
HETNAM     ILA N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
FORMUL      ILA    C16 H26 N8 O6 S1

RESIDUE   ILB     44
CONECT      C1     3 C2   C7   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   O26  C4  
CONECT      C7     3 C1   C5   H7  
CONECT      C8     3 C9   C6   H8  
CONECT      C9     3 C8   F10  C11 
CONECT      C11    3 C9   N12  C13 
CONECT      C13    3 C11  C15  F14 
CONECT      C15    3 C13  C6   H15 
CONECT      C16    3 N12  C17  O18 
CONECT      C19    3 C23  C20  C17 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C17 1H22 2H22 
CONECT      C27    4 F28  F29  O26  F30 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C7   C4   C6  
CONECT      C6     3 C8   C15  C5  
CONECT      F10    1 C9  
CONECT      N12    3 C11  C16 HN12 
CONECT      F14    1 C13 
CONECT      C17    3 C16  C19  C22 
CONECT      O18    1 C16 
CONECT      C23    3 C19  O25  O24 
CONECT      O24    2 C23 HO24 
CONECT      O25    1 C23 
CONECT      O26    2 C3   C27 
CONECT      F28    1 C27 
CONECT      F29    1 C27 
CONECT      F30    1 C27 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT      H15    1 C15 
CONECT      H8     1 C8  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H4     1 C4  
CONECT     HN12    1 N12 
xxCONECT     HO24    1 O24 
END
HET    ILB             44
HETNAM     ILB 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]
HETNAM   2 ILB AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
FORMUL      ILB    C20 H14 N1 O4 F5

RESIDUE   ILC     40
CONECT      C1     3 C2   H1   C12 
CONECT      C2     3 C1   C8   O3  
CONECT      C8     3 C2   C9   H8  
CONECT      C9     3 C8   C10  C11 
CONECT      C10    3 C9   C13  C20 
CONECT      C11    3 C9   C12  H11 
CONECT      C12    3 C1   C11  H12 
CONECT      C13    3 C10  C14  H13 
CONECT      C14    3 C13  C16  H14 
CONECT      C16    3 C14  N17  C18 
CONECT      C20    3 C10  H20  C18 
CONECT      C21    3 C22  O23  N17 
CONECT      C22    3 C21  C27  C24 
CONECT      C24    3 C22  H24  C25 
CONECT      C27    3 C22  C28  S26 
CONECT      O3     2 C2   C4  
CONECT      C4     4 O3  1H4  2H4  3H4  
CONECT      N17    3 C16  C21 HN17 
CONECT      C18    3 C16  C20  F19 
CONECT      F19    1 C18 
CONECT      O23    1 C21 
CONECT      C25    3 C24  H25  S26 
CONECT      S26    2 C27  C25 
CONECT      C28    3 C27  O30  O29 
CONECT      O29    1 C28 
CONECT      O30    2 C28 HO30 
xxCONECT     HO30    1 O30 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     HN17    1 N17 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H20    1 C20 
CONECT      H8     1 C8  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H1     1 C1  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
END
HET    ILC             40
HETNAM     ILC 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}
HETNAM   2 ILC THIOPHENE-2-CARBOXYLIC ACID
FORMUL      ILC    C19 H14 N1 O4 F1 S1

RESIDUE   ILE     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      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB   CD1 1HG1 2HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CD1    4 CG1 1HD1 2HD1 3HD1 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
xxCONECT      HXT    1 OXT 
END
HET    ILE             22
HETNAM     ILE ISOLEUCINE
FORMUL      ILE    C6 H13 N1 O2

RESIDUE   ILF     40
CONECT      C1     3 C2   H1   C12 
CONECT      C2     3 C1   C8   O3  
CONECT      C8     3 C2   C9   H8  
CONECT      C9     3 C8   C10  C11 
CONECT      C10    3 C9   C13  C20 
CONECT      C11    3 C9   C12  H11 
CONECT      C12    3 C1   C11  H12 
CONECT      C13    3 C10  C14  H13 
CONECT      C14    3 C13  C16  F15 
CONECT      C16    3 C14  N17  C18 
CONECT      C20    3 C10  H20  C18 
CONECT      C21    3 C22  O23  N17 
CONECT      C22    3 C21  C27  C24 
CONECT      C24    3 C22  H24  C25 
CONECT      C27    3 C22  C28  S26 
CONECT      O3     2 C2   C4  
CONECT      C4     4 O3   F5   F7   F6  
CONECT      F5     1 C4  
CONECT      F6     1 C4  
CONECT      F7     1 C4  
CONECT      F15    1 C14 
CONECT      N17    3 C16  C21 HN17 
CONECT      C18    3 C16  C20  F19 
CONECT      F19    1 C18 
CONECT      O23    1 C21 
CONECT      C25    3 C24  H25  S26 
CONECT      S26    2 C27  C25 
CONECT      C28    3 C27  O29  O30 
CONECT      O29    2 C28 HO29 
CONECT      O30    1 C28 
xxCONECT     HO29    1 O29 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     HN17    1 N17 
CONECT      H13    1 C13 
CONECT      H20    1 C20 
CONECT      H8     1 C8  
CONECT      H1     1 C1  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
END
HET    ILF             40
HETNAM     ILF 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]
HETNAM   2 ILF AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      ILF    C19 H10 N1 O4 F5 S1

RESIDUE   ILG     18
CONECT      N      4 CA  1HN  2HN  3HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     2 CG   OE1 
CONECT      OE1    1 CD  
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HXT    1 OXT 
END
HET    ILG             18
HETNAM     ILG GLUTAMYL GROUP
FORMUL      ILG    C5 H9 N1 O3 1+

RESIDUE   ILH     42
CONECT      O1     2 HO1  C1  
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     3 C1   C3   C6  
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     4 C2   C5  1H6  2H6  
CONECT      C7     3 C3   O3   N1  
CONECT      O3     1 C7  
CONECT      N1     3 C7   HN1  C8  
CONECT      C8     3 N1   C13  C9  
CONECT      C9     3 C8   C10  F1  
CONECT      F1     1 C9  
CONECT      C10    3 C9   C11  F2  
CONECT      F2     1 C10 
CONECT      C11    3 C10  C12  C14 
CONECT      C12    3 C11  C13  F3  
CONECT      F3     1 C12 
CONECT      C13    3 C8   C12  F4  
CONECT      F4     1 C13 
CONECT      C14    3 C11  C15  C20 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  O4   C18 
CONECT      O4     2 C16  C17 
CONECT      C17    4 O4   F5   F6   F7  
CONECT      F5     1 C17 
CONECT      F6     1 C17 
CONECT      F7     1 C17 
CONECT      C18    3 C16  H18  C19 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C14  C19  H20 
CONECT      HO1    1 O1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN1    1 N1  
CONECT      H15    1 C15 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
END
HET    ILH             42
HETNAM     ILH 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL
HETNAM   2 ILH -4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC
HETNAM   3 ILH ACID
FORMUL      ILH    C20 H10 N1 O4 F7

RESIDUE   ILI     70
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   S7   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C1  
CONECT      C13    4 C14  C12  H13  N19 
CONECT      C15    3 C16  H15  C14 
CONECT      C20    3 N19  O21  C22 
CONECT      C22    4 C20  H22  N27  C23 
CONECT      C24    4 C23  H24  C25  C26 
CONECT      C26    4 C24 1H26 2H26 3H26 
CONECT      C28    3 N27  O29  C30 
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 N3   C1   H2  
CONECT      S7     4 C4   N10  O9   O8  
CONECT      O8     1 S7  
CONECT      O9     1 S7  
CONECT      N10    3 S7   C11  C16 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 C13  C11  O17  H12 
CONECT      C14    3 C13  C15  H14 
CONECT      C16    4 C15  N10  H16  C18 
CONECT      O17    2 C12 HO17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      N19    3 C13  C20 HN19 
CONECT      O21    1 C20 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      N27    3 C22  C28 HN27 
CONECT      O29    1 C28 
CONECT      C30    3 C28  C31  O34 
CONECT      C31    3 C30  H31  C32 
CONECT      C32    3 C31  C35  C33 
CONECT      C33    3 C32  C38  O34 
CONECT      O34    2 C30  C33 
CONECT      C35    3 C32  H35  C36 
CONECT      C36    3 C35  H36  C37 
CONECT      C37    3 C36  H37  C38 
CONECT      C38    3 C33  C37  H38 
CONECT     HO17    1 O17 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     HN19    1 N19 
CONECT      H22    1 C22 
CONECT     HN27    1 N27 
CONECT      H31    1 C31 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
END
HET    ILI             70
HETNAM     ILI N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-
HETNAM   2 ILI 2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}
HETNAM   3 ILI CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE
FORMUL      ILI    C27 H32 N4 O6 S1

RESIDUE   ILO     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     4 CG   NE  1HCD 2HCD 
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   CH1  NH2 
CONECT      CH1    4 CZ  1HC1 2HC1 3HC1 
CONECT      NH2    2 CZ   HN2 
CONECT      C      3 CA   OA1  OA2 
CONECT      OA1    1 C   
CONECT      OA2    2 C    HO2 
CONECT      HN2    1 NH2 
CONECT      HNE    1 NE  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HO2    1 OA2 
CONECT     1HC1    1 CH1 
CONECT     2HC1    1 CH1 
CONECT     3HC1    1 CH1 
END
HET    ILO             27
HETNAM     ILO N5-IMINOETHYL-L-ORNITHINE
FORMUL      ILO    C7 H15 N3 O2

RESIDUE   ILP     47
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P    C5A 
CONECT      C5A    4 O4P  C5  1H5A 2H5A 
CONECT      C5     3 C5A  C6   C4  
CONECT      N1     2 C6   C2  
CONECT      C6     3 C5   N1   HG  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C5   C3   C4A 
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      N      3 C4A  CA   HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG2  CG1  HB  
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CG1    4 CB   CD1 1HG1 2HG1 
CONECT      CD1    4 CG1 1HD1 2HD1 3HD1 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT      HG     1 C6  
CONECT      HO3    1 O3  
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    ILP             47
HETNAM     ILP N-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE
FORMUL      ILP    C14 H23 N2 O7 P1

RESIDUE   ILT     58
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      C1     3 N1   N2   N3  
CONECT      N3     3 C1   C2   HN3 
CONECT      C2     4 N3   C3  1H2  2H2  
CONECT      C3     3 C2   N4   O1  
CONECT      O1     1 C3  
CONECT      N4     3 C3   C4   HN4 
CONECT      C4     3 N4   C7   N11 
CONECT      N5     3 C6   C7   C8  
CONECT      C6     3 N5   N11  C9  
CONECT      C7     3 C4   N5   H7  
CONECT      C8     4 N5  1H8  2H8  3H8  
CONECT      N11    2 C4   C6  
CONECT      C9     3 C6   N6   O2  
CONECT      O2     1 C9  
CONECT      N6     3 C9   C10  HN6 
CONECT      C10    3 N6   C11  C13 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C15  N7  
CONECT      C13    3 C10  N7   H13 
CONECT      N7     3 C12  C13  C14 
CONECT      C14    4 N7  1H14 2H14 3H14 
CONECT      C15    3 C12  N8   O3  
CONECT      O3     1 C15 
CONECT      N8     3 C15  C16  HN8 
CONECT      C16    4 N8   C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  N9   N10 
CONECT      N9     3 C18 1HN9 2HN9 
CONECT      N10    3 C18 1HN0 2HN0 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN4    1 N4  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN6    1 N6  
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HN8    1 N8  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT     1HN0    1 N10 
CONECT     2HN0    1 N10 
END
HET    ILT             58
HETNAM     ILT MONOIMIDAZOLE LEXITROPSIN
FORMUL      ILT    C17 H27 N11 O3 2+

RESIDUE   ILX     24
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   CG1  CG2  HB  
CONECT      CG1    4 CB   CD1 1HG1  OG1 
CONECT      OG1    2 CG1  HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CD1    4 CG1 1HD1 2HD1  OD1 
CONECT      OD1    2 CD1  HD1 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT      HG1    1 OG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT      HD1    1 OD1 
xxCONECT      HXT    1 OXT 
END
HET    ILX             24
HETNAM     ILX 4,5-DIHYDROXYISOLEUCINE
FORMUL      ILX    C6 H13 N1 O4

RESIDUE   IM1     81
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      O5     2 C1   C6  
CONECT      C6     3 O5   O7   N8  
CONECT      O7     1 C6  
CONECT      N8     3 C6   C9   H10 
CONECT      C9     4 N8   C10  C17  H11 
CONECT      C10    4 C9   C11  H12  H13 
CONECT      C11    3 C10  C12  C16 
CONECT      C12    3 C11  C13  H14 
CONECT      C13    3 C12  C14  H15 
CONECT      C14    3 C13  C15  H16 
CONECT      C15    3 C14  C16  H17 
CONECT      C16    3 C11  C15  H18 
CONECT      C17    4 C9   O18  C19  H19 
CONECT      O18    2 C17  H20 
CONECT      C19    4 C17  C20  H21  H22 
CONECT      C20    4 C19  C21  C28  H23 
CONECT      C21    4 C20  C22  H24  H25 
CONECT      C22    3 C21  C23  C27 
CONECT      C23    3 C22  C24  H26 
CONECT      C24    3 C23  C25  H27 
CONECT      C25    3 C24  C26  H28 
CONECT      C26    3 C25  C27  H29 
CONECT      C27    3 C22  C26  H30 
CONECT      C28    3 C20  O29  N30 
CONECT      O29    1 C28 
CONECT      N30    3 C28  C31  H31 
CONECT      C31    4 N30  C32  C35  H32 
CONECT      C32    4 C31  C33  C34  H33 
CONECT      C33    4 C32  H34  H35  H36 
CONECT      C34    4 C32  H37  H38  H39 
CONECT      C35    3 C31  N36  N39 
CONECT      N36    3 C35  C37  H40 
CONECT      C37    3 N36  C38  H41 
CONECT      C38    3 C37  N39  H42 
CONECT      N39    2 C35  C38 
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 N8  
CONECT      H11    1 C9  
CONECT      H12    1 C10 
CONECT      H13    1 C10 
CONECT      H14    1 C12 
CONECT      H15    1 C13 
CONECT      H16    1 C14 
CONECT      H17    1 C15 
CONECT      H18    1 C16 
CONECT      H19    1 C17 
CONECT      H20    1 O18 
CONECT      H21    1 C19 
CONECT      H22    1 C19 
CONECT      H23    1 C20 
CONECT      H24    1 C21 
CONECT      H25    1 C21 
CONECT      H26    1 C23 
CONECT      H27    1 C24 
CONECT      H28    1 C25 
CONECT      H29    1 C26 
CONECT      H30    1 C27 
CONECT      H31    1 N30 
CONECT      H32    1 C31 
CONECT      H33    1 C32 
CONECT      H34    1 C33 
CONECT      H35    1 C33 
CONECT      H36    1 C33 
CONECT      H37    1 C34 
CONECT      H38    1 C34 
CONECT      H39    1 C34 
CONECT      H40    1 N36 
CONECT      H41    1 C37 
CONECT      H42    1 C38 
END
HET    IM1             81
HETNAM     IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-
HETNAM   2 IM1 BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-
HETNAM   3 IM1 2-YL)-2'-METHYLPROPANAMIDE
FORMUL      IM1    C31 H42 N4 O4

RESIDUE   IM2     39
CONECT      C7     3 C6   O7  1H7  
CONECT      C2     3 C3   S21  C1  
CONECT      C6     4 C7   C5   C61 1H6  
CONECT      C5     4 C6   N4   C1  1H5  
CONECT      C3     3 C2   N4   C31 
CONECT      O7     1 C7  
CONECT      C61    4 C6   O62  C62  H61 
CONECT      O62    2 C61  HO6 
CONECT      C62    4 C61 1H62 2H62 3H62 
CONECT      N4     3 C5   C3  1H4  
CONECT      C31    3 C3   O31  O32 
CONECT      O31    1 C31 
CONECT      O32    2 C31 1H32 
CONECT      S21    2 C2   C22 
CONECT      C22    4 S21  C23 1H22 2H22 
CONECT      C23    4 C22  N24 1H23 2H23 
CONECT      N24    3 C23  C25 1H24 
CONECT      C25    3 N24  N26  H25 
CONECT      N26    2 C25  H26 
CONECT      C1     4 C2   C5  1H1  2H1  
CONECT      H26    1 N26 
CONECT      H25    1 C25 
CONECT     1H24    1 N24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H32    1 O32 
CONECT     1H4     1 N4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT      H61    1 C61 
CONECT      HO6    1 O62 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
END
HET    IM2             39
HETSYN     IM2 IMIPENEM; N-FORMIMIDOYL-THIENAMYCINE
HETNAM     IM2 3-(2-FORMIMIDOYLAMINO-ETHYLSULFANYL)-5-(1-FORMYL-2-
HETNAM   2 IM2 HYDROXY-PROPYL)-4,5-DIHYDRO-1H-PYRROLE-2-CARBOXYLIC
HETNAM   3 IM2 ACID
FORMUL      IM2    C12 H19 N3 O4 S1

RESIDUE   IM3     23
CONECT      OXT    1 C   
CONECT      C      3 OXT  CA   O   
CONECT      O      2 C    HO  
CONECT      CA     3 C    N    CB  
CONECT      N      2 CA   HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE2    3 CD2  CZ   O14 
CONECT      O14    2 CE2  H14 
CONECT      CZ     3 CE2  CE1  OH  
CONECT      OH     2 CZ   HOH 
CONECT      CE1    3 CZ   CD1  HE1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HOH    1 OH  
CONECT      H14    1 O14 
CONECT      HD2    1 CD2 
CONECT      HO     1 O   
END
HET    IM3             23
HETSYN     IM3 IMINO-DOPA
HETNAM     IM3 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID
FORMUL      IM3    C9 H9 N1 O4

RESIDUE   IMA     77
CONECT      C11    3 C12  C16  O1  
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  N18 
CONECT      C15    3 C14  C16  C17 
CONECT      C16    3 C11  C15  H16 
CONECT      C17    3 C15  C19  H17 
CONECT      N18    3 C14  C19  C20 
CONECT      C19    3 C17  N18  C21 
CONECT      C20    4 N18  C28 1H20 2H20 
CONECT      C21    3 C19  N22  O27 
CONECT      N22    3 C21  C23  H22 
CONECT      C23    4 N22  C24 1H23 2H23 
CONECT      C24    3 C23  C42  C43 
CONECT      O27    1 C21 
CONECT      C28    3 C20  C32  C33 
CONECT      C31    3 C32  C35  C36 
CONECT      C32    3 C28  C31  H32 
CONECT      C33    3 C28  C34  H33 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C31  C34  H35 
CONECT      C36    3 C31  N37  N38 
CONECT      N37    3 C36 1H37 2H37 
CONECT      N38    2 C36  H38 
CONECT      C39    3 C40  C43  H39 
CONECT      C40    3 C39  C41  N44 
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C24  C41  H42 
CONECT      C43    3 C24  C39  H43 
CONECT      N44    4 C40  C45  C49  C53 
CONECT      C45    4 N44 1H45 2H45 3H45 
CONECT      C49    4 N44 1H49 2H49 3H49 
CONECT      C53    4 N44 1H53 2H53 3H53 
CONECT      O1     2 C11  C1  
CONECT      C1     4 O1   C2  1HC1 2HC1 
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C5   C7   HC6 
CONECT      C7     3 C2   C6   HC7 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
CONECT      H38    1 N38 
CONECT      H22    1 N22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H39    1 C39 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
END
HET    IMA             77
HETNAM     IMA [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE
HETNAM   2 IMA -2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
FORMUL      IMA    C34 H36 N5 O2

RESIDUE   IMB     32
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   N17  C3  
CONECT      C3     3 C2   C9   C4  
CONECT      C4     3 C3   C5   C12 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C9     3 C3   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C4   C11  H12 
CONECT      N17    3 C2   C18  H17 
CONECT      C18    4 N17  P20  H18  P21 
CONECT      P20    4 C18  O28  O30  O31 
CONECT      P21    4 C18  O23  O25  O26 
CONECT      O23    1 P21 
CONECT      O25    2 P21  H25 
CONECT      O26    2 P21  H26 
CONECT      O28    2 P20  H28 
CONECT      O30    1 P20 
CONECT      O31    2 P20  H31 
xxCONECT      H28    1 O28 
xxCONECT      H31    1 O31 
CONECT      H18    1 C18 
CONECT      H17    1 N17 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
xxCONECT      H25    1 O25 
xxCONECT      H26    1 O26 
END
HET    IMB             32
HETSYN     IMB (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE
HETNAM     IMB [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC
HETNAM   2 IMB ACID
FORMUL      IMB    C10 H12 N2 O6 P2

RESIDUE   IMC     37
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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      C4     3 O4   N3   C5  
CONECT      O4     1 C4  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
END
HET    IMC             37
HETNAM     IMC N1-[2-DEOXY-RIBOFURANOSYL]-[2-AMINO-5-METHYL-4-OXO-4H-
HETNAM   2 IMC PYRIMIDINE]-5'-MONOPHOSPHATE
FORMUL      IMC    C10 H16 N3 O7 P1

RESIDUE   IMD     10
CONECT      N1     3 C2   C5   HN1 
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      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
END
HET    IMD             10
HETNAM     IMD IMIDAZOLE
FORMUL      IMD    C3 H5 N2 1+

RESIDUE   IME     43
CONECT     CU      61NE2 2NE2 3NE2 4NE2  O1   O2  
CONECT      O1     3CU   1HO1 2HO1 
CONECT      O2     3CU   1HO2 2HO2 
CONECT     1CG     31CD2 1ND1 1HG  
CONECT     1CD2    31CG  1NE2 1HD2 
CONECT     1ND1    31CG  1CE1 1HD1 
CONECT     1CE1    31ND1 1NE2 1HE1 
CONECT     1NE2    3CU   1CD2 1CE1 
CONECT     2CG     32CD2 2ND1 2HG  
CONECT     2CD2    32CG  2NE2 2HD2 
CONECT     2ND1    32CG  2CE1 2HD1 
CONECT     2CE1    32ND1 2NE2 2HE1 
CONECT     2NE2    3CU   2CD2 2CE1 
CONECT     3CG     33CD2 3ND1 3HG  
CONECT     3CD2    33CG  3NE2 3HD2 
CONECT     3ND1    33CG  3CE1 3HD1 
CONECT     3CE1    33ND1 3NE2 3HE1 
CONECT     3NE2    3CU   3CD2 3CE1 
CONECT     4CG     34CD2 4ND1 4HG  
CONECT     4CD2    34CG  4NE2 4HD2 
CONECT     4ND1    34CG  4CE1 4HD1 
CONECT     4CE1    34ND1 4NE2 4HE1 
CONECT     4NE2    3CU   4CD2 4CE1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     4HD1    14ND1 
CONECT     4HG     14CG  
CONECT     4HD2    14CD2 
CONECT     4HE1    14CE1 
CONECT     3HD1    13ND1 
CONECT     3HG     13CG  
CONECT     3HD2    13CD2 
CONECT     3HE1    13CE1 
CONECT     2HD1    12ND1 
CONECT     2HG     12CG  
CONECT     2HD2    12CD2 
CONECT     2HE1    12CE1 
CONECT     1HD1    11ND1 
CONECT     1HG     11CG  
CONECT     1HD2    11CD2 
CONECT     1HE1    11CE1 
END
HET    IME             43
HETNAM     IME TETRA(IMIDAZOLE)DIAQUACOPPER (II)
FORMUL      IME    C12 H20 N8 O2 CU1 2+

RESIDUE   IMF     43
CONECT     CU      61NE2 2NE2 3NE2 4NE2  O1   O2  
CONECT      O1     3CU   1HO1 2HO1 
CONECT      O2     3CU   1HO2 2HO2 
CONECT     1CG     31CD2 1ND1 1HG  
CONECT     1CD2    31CG  1NE2 1HD2 
CONECT     1ND1    31CG  1CE1 1HD1 
CONECT     1CE1    31ND1 1NE2 1HE1 
CONECT     1NE2    3CU   1CD2 1CE1 
CONECT     2CG     32CD2 2ND1 2HG  
CONECT     2CD2    32CG  2NE2 2HD2 
CONECT     2ND1    32CG  2CE1 2HD1 
CONECT     2CE1    32ND1 2NE2 2HE1 
CONECT     2NE2    3CU   2CD2 2CE1 
CONECT     3CG     33CD2 3ND1 3HG  
CONECT     3CD2    33CG  3NE2 3HD2 
CONECT     3ND1    33CG  3CE1 3HD1 
CONECT     3CE1    33ND1 3NE2 3HE1 
CONECT     3NE2    3CU   3CD2 3CE1 
CONECT     4CG     34CD2 4ND1 4HG  
CONECT     4CD2    34CG  4NE2 4HD2 
CONECT     4ND1    34CG  4CE1 4HD1 
CONECT     4CE1    34ND1 4NE2 4HE1 
CONECT     4NE2    3CU   4CD2 4CE1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     4HD1    14ND1 
CONECT     4HG     14CG  
CONECT     4HD2    14CD2 
CONECT     4HE1    14CE1 
CONECT     3HD1    13ND1 
CONECT     3HG     13CG  
CONECT     3HD2    13CD2 
CONECT     3HE1    13CE1 
CONECT     2HD1    12ND1 
CONECT     2HG     12CG  
CONECT     2HD2    12CD2 
CONECT     2HE1    12CE1 
CONECT     1HD1    11ND1 
CONECT     1HG     11CG  
CONECT     1HD2    11CD2 
CONECT     1HE1    11CE1 
END
HET    IMF             43
HETNAM     IMF TETRA(IMIDAZOLE)DIAQUACOPPER (I)
FORMUL      IMF    C12 H20 N8 O2 CU1 1+

RESIDUE   IMG     35
CONECT      O5*    2 C5* 5HO* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  N4*  C3*  H4* 
CONECT      N4*    3 C4*  C1* 4HN* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 N4*  C2*  C9   H1* 
CONECT      C9     3 C1*  C8   C4  
CONECT      C8     3 C9   N7   H8  
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      N2     3 C2  1H2  2H2  
CONECT      C2     3 N1   N2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 C9   C5   N3  
CONECT     5HO*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     4HN*    1 N4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H7     1 N7  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
END
HET    IMG             35
HETSYN     IMG IMMUCILLIN-G
HETNAM     IMG 1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-
HETNAM   2 IMG RIBITOL
FORMUL      IMG    C11 H15 N5 O4

RESIDUE   IMH     33
CONECT      O5*    2 C5* 5HO* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  N4*  C3*  H4* 
CONECT      N4*    3 C4*  C1* 4HN* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 N4*  C2*  C9   H1* 
CONECT      C9     3 C1*  C8   C4  
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     2 C6   HO6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 C9   C5   N3  
CONECT     5HO*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     4HN*    1 N4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT      HO6    1 O6  
CONECT      H2     1 C2  
END
HET    IMH             33
HETNAM     IMH 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-
HETNAM   2 IMH RIBITOL
FORMUL      IMH    C11 H14 N4 O4

RESIDUE   IMI     33
CONECT      C11    3 C10  O11  O12 
CONECT      O11    1 C11 
CONECT      O12    2 C11  HO2 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C2  1H7  2H7  
CONECT      C2     4 C7   C4   S1   H2  
CONECT      S1     2 C2   C6  
CONECT      C6     4 S1   C5  1H6  2H6  
CONECT      C5     4 C6   C4   N1   H5  
CONECT      N1     3 C5   C3   HN1 
CONECT      C3     3 N1   N2   N3  
CONECT      N3     2 C3   HN3 
CONECT      N2     3 C3   C4   HN2 
CONECT      C4     4 C2   C5   N2   H4  
xxCONECT      HO2    1 O12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      HN2    1 N2  
CONECT      H4     1 C4  
END
HET    IMI             33
HETNAM     IMI 2-IMINOBIOTIN
FORMUL      IMI    C10 H17 N3 O2 S1

RESIDUE   IMK     36
CONECT      C1     4 O5   H1   C13  C2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     3 C8   H7   C12 
CONECT      C8     3 C7   N2   C9  
CONECT      C9     3 C8   C10  N1  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C7   C11  C14 
CONECT      N1     3 C9   C13  HN1 
CONECT      C13    3 C1   N1   N2  
CONECT      N2     2 C8   C13 
CONECT      C14    1 C12 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H7     1 C7  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
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  
END
HET    IMK             36
HETSYN     IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,2,3-BENZIMIDAZOLE
HETNAM     IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE
FORMUL      IMK    C14 H15 N2 O5

RESIDUE   IML     25
CONECT      N      3 CA   CN   HN  
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  CG1  HB  
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CG1    4 CB   CD1 1HG1 2HG1 
CONECT      CD1    4 CG1 1HD1 2HD1 3HD1 
CONECT      HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      HB     1 CB  
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
END
HET    IML             25
HETNAM     IML N-METHYL-ISOLEUCINE
FORMUL      IML    C7 H15 N1 O2

RESIDUE   IMM     41
CONECT      N1     3 C2   C9   C10 
CONECT      C2     3 N1   C3   C17 
CONECT      C3     3 C2   C4   C18 
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   O2  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 N1   C4   C8  
CONECT      C10    3 N1   C11  O1  
CONECT      C11    3 C10  C12  C16 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  I1  
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  H16 
CONECT      C17    4 C2  1H17 2H17 3H17 
CONECT      C18    4 C3   C19 1H18 2H18 
CONECT      C19    3 C18  O3   O4  
CONECT      C20    4 O2  1H20 2H20 3H20 
CONECT      O1     1 C10 
CONECT      O2     2 C6   C20 
CONECT      O3     1 C19 
CONECT      O4     2 C19  HO4 
CONECT      I1     1 C14 
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     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
xxCONECT      HO4    1 O4  
END
HET    IMM             41
HETNAM     IMM 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC
HETNAM   2 IMM ACID
FORMUL      IMM    C19 H16 N1 O4 I1

RESIDUE   IMN     41
CONECT      C      3 C1   C5   N   
CONECT      C1     3 C    C2   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   O   
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C    C4   H5  
CONECT      C6     4 O   1H6  2H6  3H6  
CONECT      C7     3 C1   C8   C17 
CONECT      C8     3 C7   C16  N   
CONECT      C9     3 C10  N    O1  
CONECT      C10    3 C9   C11  C15 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14 CL   
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C10  C14  H15 
CONECT      C16    4 C8  1H16 2H16 3H16 
CONECT      C17    4 C7   C18 1H17 2H17 
CONECT      C18    3 C17  O2   O3  
CONECT      N      3 C    C8   C9  
CONECT      O      2 C3   C6  
CONECT      O1     1 C9  
CONECT      O2     1 C18 
CONECT      O3     2 C18  HO3 
CONECT     CL      1 C13 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
xxCONECT      HO3    1 O3  
END
HET    IMN             41
HETNAM     IMN INDOMETHACIN
FORMUL      IMN    C19 H16 N1 O4 CL1

RESIDUE   IMO     41
CONECT      P      4 O1   O2   O3   O6  
CONECT      O1     2 P    HO1 
CONECT      C2     3 N3   N1   H2  
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'  O5' 1H5' 2H5' 
CONECT      O2     2 P    HO2 
CONECT      O3     1 P   
CONECT      PA     4 O1A  O2A  O3A  O5' 
CONECT      O1A    2 PA  1HOA 
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    1 PA  
CONECT      O5'    2 C5'  PA  
CONECT      O4'    2 C1'  C4' 
CONECT      N9     3 C1'  C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C2   C4  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   O6   C5  
CONECT      O6     2 P    C6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7  1H8  
CONECT      O2'    2 C2' 2HO' 
CONECT      O3'    2 C3' 3HO' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     3HO'    1 O3' 
CONECT      H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT      H1'    1 C1' 
CONECT     1H8     1 C8  
CONECT      H2     1 C2  
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
xxCONECT     1HOA    1 O1A 
xxCONECT     2HOA    1 O2A 
END
HET    IMO             41
HETNAM     IMO 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE
FORMUL      IMO    C10 H14 N4 O11 P2

RESIDUE   IMP     36
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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    IMP             36
HETNAM     IMP INOSINIC ACID
FORMUL      IMP    C10 H13 N4 O8 P1

RESIDUE   IMR     20
CONECT      O5*    2 C5* 5HO* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  N4*  C3*  H4* 
CONECT      N4*    3 C4*  C1* 4HN* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 N4*  C2* 2H1* 1H1* 
CONECT     5HO*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     4HN*    1 N4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
END
HET    IMR             20
HETSYN     IMR 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
HETNAM     IMR IMINORIBITOL
FORMUL      IMR    C5 H11 N1 O3

RESIDUE   IMT     17
CONECT      N      3 CA   HN2  H   
CONECT      CA     3 N    NB1  CB  
CONECT      NB1    2 CA   CG1 
CONECT      CB     3 CA   NG2  HB  
CONECT      CG1    3 NB1  NG2  C   
CONECT      NG2    3 CB   CG1  CD  
CONECT      CD     4 NG2 1HD  2HD  3HD  
CONECT      C      3 CG1  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN2    1 N   
CONECT      H      1 N   
CONECT      HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
xxCONECT      HXT    1 OXT 
END
HET    IMT             17
HETNAM     IMT 4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID
FORMUL      IMT    C5 H7 N3 O2

RESIDUE   IMU     40
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      C2     3 N1   N2   N3  
CONECT      O1P    2 P   PHO1 
CONECT      O2P    1 P   
CONECT      O3P    2 P   PHO3 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  N4*  C3*  H4* 
CONECT      N4*    3 C4*  C1* *HN4 
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 N4*  C2*  C9   H1* 
CONECT      C9     3 C1*  C8   C4  
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 C2   C6   HN1 
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 C9   C5   N3  
xxCONECT     PHO1    1 O1P 
xxCONECT     PHO3    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     *HN4    1 N4* 
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      HN7    1 N7  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    IMU             40
HETSYN     IMU MODIFIED QUANOSINE-5-PHOSPHATE
HETNAM     IMU PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-
HETNAM   2 IMU PYRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN
HETNAM   3 IMU -2-YLMETHYL] ESTER
FORMUL      IMU    C11 H16 N5 O7 P1

RESIDUE   IMY     71
CONECT      C1     3 C34  N5   N2  
CONECT      N2     3 C1   C3   C2  
CONECT      C3     4 N2   C4   C13  H3  
CONECT      C4     4 C3   N5   C19  H4  
CONECT      N5     2 C1   C4  
CONECT      C13    3 C3   C18  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17 CL16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C13  C17  H18 
CONECT     CL16    1 C16 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21 CL22  C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C19  H24 
CONECT      C19    3 C4   C20  C24 
CONECT     CL22    1 C22 
CONECT      C28    3 C29  C27  H28 
CONECT      C29    3 C28  C34  O3  
CONECT      C34    3 C1   C29  C25 
CONECT      C25    3 C34  C26  H25 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C28  C26  O2  
CONECT      O3     2 C29  C31 
CONECT      C31    4 O3   C32  C33  H31 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C33    4 C31 1H33 2H33 3H33 
CONECT      O2     2 C27  C30 
CONECT      C30    4 O2   H30 1H30 2H30 
CONECT      C2     3 N2   O1   N1  
CONECT      O1     1 C2  
CONECT      N1     3 C2   C5   C8  
CONECT      C5     4 N1   C6  1H5  2H5  
CONECT      C6     4 C5   N3  1H6  2H6  
CONECT      N3     3 C6   C7   HN3 
CONECT      C7     4 N3   C8  1H7  2H7  
CONECT      C8     4 N1   C7  1H8  2H8  
CONECT      H30    1 C30 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H28    1 C28 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
END
HET    IMY             71
HETSYN     IMY CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-
HETSYN   2 IMY METHOXYPHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-
HETSYN   3 IMY YL-METHANONE
HETNAM     IMY 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-
HETNAM   2 IMY METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}
HETNAM   3 IMY PIPERAZINE
FORMUL      IMY    C30 H32 N4 O3 CL2

RESIDUE   IMZ     75
CONECT      C4     4 N3   C40  C5   H4  
CONECT      C40    3 C4   C45  C41 
CONECT      C45    3 C40  C44  H45 
CONECT      C44    3 C45  C43  H44 
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C41  C43  H42 
CONECT      C43    3 C44  C42 BR43 
CONECT     BR43    1 C43 
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   C20  N1  
CONECT      C20    3 C2   C21  C26 
CONECT      C26    3 C20  O26  C25 
CONECT      O26    2 C26  C27 
CONECT      C27    4 O26  C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C25    3 C26  C23  H25 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C25  C22  O23 
CONECT      O23    2 C23  C24 
CONECT      C24    4 O23 1H24 2H24 3H24 
CONECT      N1     3 C2   C5   C10 
CONECT      C10    3 N1   O10  N10 
CONECT      O10    1 C10 
CONECT      N10    3 C10  C11  C15 
CONECT      C15    4 N10  C14 1H15 2H15 
CONECT      C14    4 C15  N13 1H14 2H14 
CONECT      N13    3 C14  C12  C13 
CONECT      C13    4 N13  C16 1H13 2H13 
CONECT      C16    4 C13  O17 1H16 2H16 
CONECT      O17    2 C16  H17 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 N13  C11 1H12 2H12 
CONECT      C5     4 C4   N1   C50  H5  
CONECT      C50    3 C5   C51  C55 
CONECT      C51    3 C50  C52  H51 
CONECT      C52    3 C51  C53  H52 
CONECT      C55    3 C50  C54  H55 
CONECT      C54    3 C55  C53  H54 
CONECT      C53    3 C52  C54 BR53 
CONECT     BR53    1 C53 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H25    1 C25 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H4     1 C4  
CONECT      H45    1 C45 
CONECT      H44    1 C44 
CONECT      H42    1 C42 
CONECT      H41    1 C41 
CONECT      H5     1 C5  
CONECT      H51    1 C51 
CONECT      H52    1 C52 
CONECT      H54    1 C54 
CONECT      H55    1 C55 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 O17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    IMZ             75
HETNAM     IMZ CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-
HETNAM   2 IMZ METHOXYPHENYL)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-
HETNAM   3 IMZ HYDROXYETHYL)PIPERAZIN-1-YL]METHANONE
FORMUL      IMZ    C31 H34 N4 O4 BR2

RESIDUE   IN       1
CONECT     IN      0
END
HET    IN               1
HETNAM     IN  INDIUM (III) ION
FORMUL      IN     IN1 3+

RESIDUE   IN0     71
CONECT      C1     3 C7   C2   C21 
CONECT      C7     4 C1   C17  O6   H7  
CONECT      C17    3 C7   C28  C15 
CONECT      C28    3 C17  C27  H28 
CONECT      C27    3 C28  C26  H27 
CONECT      C26    3 C27  C16  H26 
CONECT      C16    3 C26  C29  C15 
CONECT      C29    3 C16  C30  H29 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  C33  H31 
CONECT      C33    3 C31  C15  H33 
CONECT      C15    3 C17  C16  C33 
CONECT      O6     2 C7   C5  
CONECT      C5     4 O6   C14  C4   H5  
CONECT      C14    4 C5   C11 1H14 2H14 
CONECT      C11    3 C14  O58  N23 
CONECT      O58    1 C11 
CONECT      N23    3 C11  C38  H23 
CONECT      C38    4 N23  C61  C60  H38 
CONECT      C61    4 C38  C62 1H61 2H61 
CONECT      C62    3 C61  O64  O63 
CONECT      O64    2 C62  H64 
CONECT      O63    1 C62 
CONECT      C60    3 C38  O66  O65 
CONECT      O66    1 C60 
CONECT      O65    2 C60  H65 
CONECT      C4     3 C5   O13  N3  
CONECT      O13    1 C4  
CONECT      N3     3 C4   C2   C43 
CONECT      C2     3 C1   N3   C8  
CONECT      C8     3 C2   C9   H8  
CONECT      C9     3 C8   C20  H9  
CONECT      C20    3 C9  CL36  C21 
CONECT     CL36    1 C20 
CONECT      C21    3 C1   C20  H21 
CONECT      C43    4 N3   C10 1H43 2H43 
CONECT      C10    4 C43  C32  C25  C24 
CONECT      C32    4 C10 1H32 2H32 3H32 
CONECT      C25    4 C10 1H25 2H25 3H25 
CONECT      C24    4 C10 1H24 2H24 3H24 
xxCONECT      H64    1 O64 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
xxCONECT      H65    1 O65 
CONECT      H38    1 C38 
CONECT      H23    1 N23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H21    1 C21 
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      H33    1 C33 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
END
HET    IN0             71
HETSYN     IN0 CP-320473
HETNAM     IN0 N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-
HETNAM   2 IN0 NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,
HETNAM   3 IN0 4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID
FORMUL      IN0    C30 H31 N2 O7 CL1

RESIDUE   IN1     47
CONECT      C1     4 C2   O1B 1H1  2H1  
CONECT      C2     4 C1   C6  1H2  2H2  
CONECT      C3     4 C6   O2  1H3  2H3  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C1B    4 C2B  O5B  O1B  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 1H6B 2H6B 
CONECT      O5B    2 C1B  C5B 
CONECT      O2B    2 C2B  HO2 
CONECT      O3B    2 C3B  HO3 
CONECT      O4B    2 C4B  HO4 
CONECT      O6B    2 C6B  HO6 
CONECT      O1B    2 C1   C1B 
CONECT      C6     4 C2   C3   O1R  O4S 
CONECT      O1R    2 C6   HO1 
CONECT      O2     2 C3   C4  
CONECT      C4     3 O2   C5   O3  
CONECT      C5     4 C7   C4  1H5  2H5  
CONECT      O3     1 C4  
CONECT      O4S    2 C6  4HOS 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      HO2    1 O2B 
CONECT      HO3    1 O3B 
CONECT      HO4    1 O4B 
CONECT      HO6    1 O6B 
CONECT      HO1    1 O1R 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     4HOS    1 O4S 
END
HET    IN1             47
HETNAM     IN1 PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)-
HETNAM   2 IN1 METHYLPROPYL ESTER
FORMUL      IN1    C13 H24 O10

RESIDUE   IN2     33
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C5   N7   C12 
CONECT      N7     3 N6   C8   HN7 
CONECT      C8     3 N7   N9   O8  
CONECT      O8     1 C8  
CONECT      N9     3 C8   C10  C11 
CONECT      C10    4 N9  1H10 2H10 3H10 
CONECT      C11    4 N9  1H11 2H11 3H11 
CONECT      C12    3 N6   O1   O2  
CONECT      O1     1 C12 
CONECT      O2     2 C12  HO2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN7    1 N7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HO2    1 O2  
END
HET    IN2             33
HETNAM     IN2 N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE
FORMUL      IN2    C8 H18 N4 O3

RESIDUE   IN3     73
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   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   C10  C24 
CONECT      C10    3 C9   C14  H10 
CONECT      C11    3 C12  C17  C24 
CONECT      C12    3 C11  C14  H12 
CONECT      C14    3 C10  C12  H14 
CONECT      C17    3 C11  O18  N19 
CONECT      O18    1 C17 
CONECT      N19    3 C17  N20  HN9 
CONECT      N20    3 N19  C21  HN0 
CONECT      C24    3 C9   C11  H24 
CONECT      C21    3 N20  O22 'N20 
CONECT      O22    1 C21 
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'  O8' 1H7' 2H7' 
CONECT      O8'    2 C7'  C9' 
CONECT      C9'    3 O8' 'N24 'O10 
CONECT     'O10    1 C9' 
CONECT     'C11    4'C17 'N24 'C12 'H11 
CONECT     'C12    4'C11 'C14 AH12 BH12 
CONECT     'C14    4'C12 'C16 'C15 'H14 
CONECT     'C15    4'C14 AH15 BH15 CH15 
CONECT     'C16    4'C14 AH16 BH16 CH16 
CONECT     'C17    3'C11 'N19 'O18 
CONECT     'O18    1'C17 
CONECT     'N19    3'C17 'N20  HN1 
CONECT     'N20    3 C21 'N19  HN2 
CONECT     'N24    3 C9' 'C11  HN4 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      HN9    1 N19 
CONECT      HN0    1 N20 
CONECT      H24    1 C24 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     'H11    1'C11 
CONECT     AH12    1'C12 
CONECT     BH12    1'C12 
CONECT     'H14    1'C14 
CONECT     AH15    1'C15 
CONECT     BH15    1'C15 
CONECT     CH15    1'C15 
CONECT     AH16    1'C16 
CONECT     BH16    1'C16 
CONECT     CH16    1'C16 
CONECT      HN1    1'N19 
CONECT      HN2    1'N20 
CONECT      HN4    1'N24 
END
HET    IN3             73
HETNAM     IN3 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY
HETNAM   2 IN3 BENZOYL)CARBOHYDRAZIDE
FORMUL      IN3    C29 H33 N5 O6

RESIDUE   IN4     50
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   C20 
CONECT      C10    4 C4   C9   C14  H10 
CONECT      C9     4 C10  C11 1H9  2H9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    3 C11  C7   C19 
CONECT      C20    3 C6   N3   N4  
CONECT      N3     2 C20  HN3 
CONECT      N4     3 C20 1HN4 2HN4 
CONECT      C7     3 C12  C13  H7  
CONECT      C13    3 C7   C15  H13 
CONECT      C15    3 C13  C16  C17 
CONECT      C16    3 C15  N2   N1  
CONECT      C17    3 C15  C19  H17 
CONECT      C19    3 C12  C17  H19 
CONECT      N2     2 C16  HN2 
CONECT      N1     3 C16 1HN1 2HN1 
CONECT      C14    4 C10  C22 1H14 2H14 
CONECT      C22    3 C14  O3   O4  
CONECT      O3     1 C22 
CONECT      O4     2 C22  C8  
CONECT      C8     4 O4  1H8  2H8  3H8  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H7     1 C7  
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      HN2    1 N2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    IN4             50
HETNAM     IN4 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH
HETNAM   2 IN4 (AMINOIMINO)PHENYL]BENZENE PENTANOATE
FORMUL      IN4    C20 H24 N4 O2

RESIDUE   IN5     40
CONECT      C1     3 N1   C5   H1  
CONECT      C2     3 C3   N1   C6  
CONECT      C3     3 C2   C4   O1  
CONECT      O4     1 P1  
CONECT      O5     2 P1   HO5 
CONECT      C7     4 C5   O2  1H7  2H7  
CONECT      C8     4 C4   N2  1H8  2H8  
CONECT      C9     4 C10  N2   P2   H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      N1     2 C1   C2  
CONECT      C4     3 C3   C8   C5  
CONECT      C5     3 C1   C7   C4  
CONECT      O1     2 C3   HO1 
CONECT      C6     4 C2  1H6  2H6  3H6  
CONECT      O2     2 C7   P1  
CONECT      N2     3 C8   C9   HN2 
CONECT      P1     4 O4   O5   O2   O3  
CONECT      O3     2 P1   HO3 
CONECT      P2     4 C9   O6   O7   O8  
CONECT      O6     1 P2  
CONECT      O7     2 P2   HO7 
CONECT      O8     2 P2   HO8 
CONECT      H1     1 C1  
xxCONECT      HO5    1 O5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      HO1    1 O1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HN2    1 N2  
xxCONECT      HO3    1 O3  
xxCONECT      HO7    1 O7  
xxCONECT      HO8    1 O8  
END
HET    IN5             40
HETNAM     IN5 {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-
HETNAM   2 IN5 YLMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID
FORMUL      IN5    C10 H18 N2 O8 P2

RESIDUE   IN6     82
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   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   O10  N24 
CONECT      O10    1 C9  
CONECT      C11    4 C12  C17  N24  H11 
CONECT      C12    4 C11  C14 1H12 2H12 
CONECT      C14    4 C12  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    3 C11  S18  N19 
CONECT      S18    2 C17  C42 
CONECT      N19    2 C17  C20 
CONECT      C20    3 N19  C42  C21 
CONECT      N24    3 C9   C11  HN4 
CONECT      C42    3 S18  C20  H42 
CONECT      C21    3 C20  O22 'N20 
CONECT      O22    1 C21 
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'  O8' 1H7' 2H7' 
CONECT      O8'    2 C7'  C9' 
CONECT      C9'    3 O8' 'N24 'O10 
CONECT     'O10    1 C9' 
CONECT     'C11    4'C17 'N24 'C12 'H11 
CONECT     'C12    4'C11 'C14 AH12 BH12 
CONECT     'C14    4'C12 'C15 'C16 'H14 
CONECT     'C15    4'C14 AH15 BH15 CH15 
CONECT     'C16    4'C14 AH16 BH16 CH16 
CONECT     'C17    3'C11 'N19 'O18 
CONECT     'O18    1'C17 
CONECT     'N19    3'C17 'N20  HN9 
CONECT     'N20    3 C21 'N19  HN0 
CONECT     'N24    3 C9' 'C11  HN2 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      HN4    1 N24 
CONECT      H42    1 C42 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     'H11    1'C11 
CONECT     AH12    1'C12 
CONECT     BH12    1'C12 
CONECT     'H14    1'C14 
CONECT     AH15    1'C15 
CONECT     BH15    1'C15 
CONECT     CH15    1'C15 
CONECT     AH16    1'C16 
CONECT     BH16    1'C16 
CONECT     CH16    1'C16 
CONECT      HN9    1'N19 
CONECT      HN0    1'N20 
CONECT      HN2    1'N24 
END
HET    IN6             82
HETNAM     IN6 N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]
HETNAM   2 IN6 THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-
HETNAM   3 IN6 LEUCINYL)HYDRAZIDE
FORMUL      IN6    C31 H39 N5 O6 S1

RESIDUE   IN7     48
CONECT      C1     3 C2   C6   N1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C7     4 C11  C18 1H7  2H7  
CONECT      C6     3 C1   C5   H6  
CONECT      O2     1 S   
CONECT      C4     3 C3   C5   S   
CONECT      C5     3 C6   C4   H5  
CONECT      O3     2 C9   HO3 
CONECT      S      4 O2   C4   O1   N2  
CONECT      C11    4 C7   C13  C16  H11 
CONECT      C13    4 C11  C15 1H13 2H13 
CONECT      C15    4 C13  N1  1H15 2H15 
CONECT      N1     3 C1   C15  C18 
CONECT      C18    4 C7   N1  1H18 2H18 
CONECT      C10    3 C12  C19  H10 
CONECT      C12    3 C10  C14  H12 
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      O1     1 S   
CONECT      N2     3 S    C8   HN2 
CONECT      C8     4 N2   C9  1H8  2H8  
CONECT      C9     3 O3   C8   O4  
CONECT      O4     1 C9  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO3    1 O3  
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    IN7             48
HETNAM     IN7 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-
HETNAM   2 IN7 ACETIC ACID
FORMUL      IN7    C19 H22 N2 O4 S1

RESIDUE   IN8     46
CONECT      C1     3 S1   N1   N3  
CONECT      C2     3 S1   N2   S2  
CONECT      C3     3 N3   O1   C4  
CONECT      C7     3 C8   C6   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C6   H11 
CONECT      C12    3 O2   O3   N4  
CONECT      C13    4 O2   C17 1H13 2H13 
CONECT      C14    3 C15  C19  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C19    3 C14  C18  H19 
CONECT      S1     2 C1   C2  
CONECT      N1     2 C1   N2  
CONECT      N2     2 C2   N1  
CONECT      N3     3 C1   C3   HN3 
CONECT      S2     2 C2   HS2 
CONECT      O1     1 C3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   N4   H5  
CONECT      C6     3 C7   C11  C5  
CONECT      O2     2 C12  C13 
CONECT      O3     1 C12 
CONECT      N4     3 C12  C5   HN4 
CONECT      C17    3 C13  C16  C18 
CONECT      C18    3 C19  C17  H18 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HN3    1 N3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
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      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      HS2    1 S2  
END
HET    IN8             46
HETSYN     IN8 PNU-141803
HETNAM     IN8 [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-
HETNAM   2 IN8 PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
FORMUL      IN8    C19 H18 N4 O3 S2

RESIDUE   IN9     37
CONECT      C1     3 S1   N1   N3  
CONECT      C2     3 S1   N2   S2  
CONECT      C3     3 N3   O1   N4  
CONECT      C7     4 C9   C5  1H7  2H7  
CONECT      C8     3 C9   C13  F8  
CONECT      C9     3 C7   C8   C10 
CONECT      C10    3 C9   C11  F10 
CONECT      C11    3 C10  C12  F11 
CONECT      C12    3 C11  C13  F12 
CONECT      C13    3 C8   C12  F13 
CONECT      C14    4 N5  1H14 2H14 3H14 
CONECT      S1     2 C1   C2  
CONECT      N1     2 C1   N2  
CONECT      N2     2 C2   N1  
CONECT      N3     3 C1   C3   HN3 
CONECT      S2     2 C2   HS2 
CONECT      O1     1 C3  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     4 C7   N4   C6   H5  
CONECT      C6     3 C5   O2   N5  
CONECT      O2     1 C6  
CONECT      N5     3 C14  C6   HN5 
CONECT      F10    1 C10 
CONECT      F11    1 C11 
CONECT      F12    1 C12 
CONECT      F13    1 C13 
CONECT      F8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HN3    1 N3  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT      HS2    1 S2  
END
HET    IN9             37
HETSYN     IN9 PNU-142372
HETNAM     IN9 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-
HETNAM   2 IN9 METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE
FORMUL      IN9    C13 H10 N5 O2 F5 S2

RESIDUE   INA     82
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   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   O10  N20 
CONECT      O10    1 C9  
CONECT      C11    4 C12  C16  N20  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    3 C11  O17  N18 
CONECT      O17    1 C16 
CONECT      N18    3 C16  N19  HN8 
CONECT      N19    3 N18  C21  HN9 
CONECT      N20    3 C9   C11  HN0 
CONECT      C21    3 N19  O22  N41 
CONECT      O22    1 C21 
CONECT      C23    3 C24  C28  H23 
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    4 C26  O30 1H29 2H29 
CONECT      O30    2 C29  C31 
CONECT      C31    3 O30  O32  N42 
CONECT      O32    1 C31 
CONECT      C33    4 C34  C38  N42  H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36  C37  H35 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C37    4 C35 1H37 2H37 3H37 
CONECT      C38    3 C33  O39  N40 
CONECT      O39    1 C38 
CONECT      N40    3 C38  N41  HN4 
CONECT      N41    3 C21  N40  HN1 
CONECT      N42    3 C31  C33  HN2 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HN8    1 N18 
CONECT      HN9    1 N19 
CONECT      HN0    1 N20 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      HN4    1 N40 
CONECT      HN1    1 N41 
CONECT      HN2    1 N42 
END
HET    INA             82
HETNAM     INA 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE
FORMUL      INA    C29 H40 N6 O7

RESIDUE   INB     89
CONECT      C1'    4 C2'  O1' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3'  N2'  H2' 
CONECT      C3'    4 C2'  O3' 1H3' 2H3' 
CONECT      O1'    2 C1'  C1  
CONECT      O3'    2 C3'  P   
CONECT      N2'    3 C2'  C'  'HN2 
CONECT      C'     3 N2'  O'   CM' 
CONECT      O'     1 C'  
CONECT      CM'    4 C'  1HM' 2HM' 3HM' 
CONECT      P      4 O3'  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P    C1" 
CONECT      C1"    4 O3P  C2" 1H1" 2H1" 
CONECT      C2"    4 C1"  S   1H2" 2H2" 
CONECT      S      2 C2"  CM" 
CONECT      CM"    4 S   1HM" 2HM" 3HM" 
CONECT      C1     4 O1'  C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     'HN2    1 N2' 
CONECT     1HM'    1 CM' 
CONECT     2HM'    1 CM' 
CONECT     3HM'    1 CM' 
xxCONECT     2HOP    1 O2P 
CONECT     1H1"    1 C1" 
CONECT     2H1"    1 C1" 
CONECT     1H2"    1 C2" 
CONECT     2H2"    1 C2" 
CONECT     1HM"    1 CM" 
CONECT     2HM"    1 CM" 
CONECT     3HM"    1 CM" 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    INB             89
HETNAM     INB 1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-
HETNAM   2 INB PHOSPHOETHYLMETHYL SULFIDE
FORMUL      INB    C26 H54 N1 O6 P1 S1

RESIDUE   INC     31
CONECT      CA1    4 C1  1HA1 2HA1 3HA1 
CONECT      C1     3 CA1  O1   N2  
CONECT      O1     1 C1  
CONECT      N2     3 C1   OH2  CA2 
CONECT      OH2    2 N2   HO2 
CONECT      CA2    4 N2   CB2  C2   HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD1  CD2  HG2 
CONECT      CD1    4 CG2 1HD1 2HD1 3HD1 
CONECT      CD2    4 CG2 1HD2 2HD2 3HD2 
CONECT      C2     3 CA2  O2   O3  
CONECT      O2     1 C2  
CONECT      O3     2 C2   C3  
CONECT      C3     4 O3  1H3  2H3  3H3  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     3HA1    1 CA1 
CONECT      HO2    1 OH2 
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    INC             31
HETNAM     INC 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID
HETNAM   2 INC METHYL ESTER
FORMUL      INC    C9 H17 N1 O4

RESIDUE   IND     16
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   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      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  
END
HET    IND             16
HETNAM     IND INDOLE
FORMUL      IND    C8 H7 N1

RESIDUE   INE     17
CONECT      N1     3 N2   C8  1H1  
CONECT      N2     2 N1   C3  
CONECT      C3     3 N2   C9  BR   
CONECT      C4     3 C5   C9  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
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     BR      1 C3  
CONECT     1H1     1 N1  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
END
HET    INE             17
HETNAM     INE 3-BROMO-7-NITROINDAZOLE
FORMUL      INE    C7 H4 N3 O2 BR1

RESIDUE   INF     28
CONECT      N      3 CA   C1   H   
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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      C1     3 N    N2   O1  
CONECT      N2     3 C1   O2   H2N 
CONECT      O1     1 C1  
CONECT      O2     2 N2   H2O 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT      HXT    1 OXT 
CONECT      H2N    1 N2  
CONECT      H2O    1 O2  
END
HET    INF             28
HETNAM     INF D-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE
FORMUL      INF    C10 H12 N2 O4

RESIDUE   ING     27
CONECT      N      3 CA   C1   H   
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CG     3 CD1  CD2  CB  
CONECT      CB     4 CA   CG  1HB  2HB  
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      C1     3 N    N1   O1  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      O1     1 C1  
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT      HXT    1 OXT 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    ING             27
HETNAM     ING D-[(AMINO)CARBONYL]PHENYLALANINE
FORMUL      ING    C10 H12 N2 O3

RESIDUE   INH     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   N18  O17 
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  H60  H61 
CONECT      N26    3 C24  H62  H63 
CONECT      C27    3 C19  N29  O28 
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  
xxCONECT      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      H60    1 N25 
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 
END
HET    INH             70
HETNAM     INH N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-
HETNAM   2 INH ARGININE-N-PHENYLAMIDE
FORMUL      INH    C25 H35 N6 O4 1+

RESIDUE   INI     35
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   N5  
CONECT      N5     3 C5   O51  O52 
CONECT      O51    1 N5  
CONECT      O52    1 N5  
CONECT      C6     3 N1   C5   N7  
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     4 N7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  O9   H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  HO1 
CONECT      C11    4 C10  C12  O11  H11 
CONECT      O11    2 C11  HO2 
CONECT      C12    4 C11  O12 1H12 2H12 
CONECT      O12    2 C12  HO3 
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      HN7    1 N7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT      HO1    1 O10 
CONECT      H11    1 C11 
CONECT      HO2    1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HO3    1 O12 
END
HET    INI             35
HETNAM     INI 5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
FORMUL      INI    C9 H14 N4 O8

RESIDUE   INJ     53
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     2 C2   HO2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   C13 
CONECT      C6     3 N1   C5   N7  
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     4 N7   C9  1H8  2H8  
CONECT      C9     4 C8   O9   C10 1H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   O10  C11 1H10 
CONECT      O10    2 C10 HO1O 
CONECT      C11    4 C10  O11  C12 1H11 
CONECT      O11    2 C11 HO11 
CONECT      C12    4 C11  O12 1H12 2H12 
CONECT      O12    2 C12 HO12 
CONECT      C13    4 C5   C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  P   1H17 2H17 
CONECT      P      4 C17  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HO4    1 O4  
CONECT      HO2    1 O2  
CONECT      HN7    1 N7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT      HO9    1 O9  
CONECT     1H10    1 C10 
CONECT     HO1O    1 O10 
CONECT     1H11    1 C11 
CONECT     HO11    1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     HO12    1 O12 
END
HET    INJ             53
HETNAM     INJ 5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-
HETNAM   2 INJ PENTYL-PHOSPHONIC ACID
FORMUL      INJ    C14 H26 N3 O9 P1

RESIDUE   INK     32
CONECT      P      4 C1   O1   O2  CL   
CONECT     CL      1 P   
CONECT      C1     4 P   1HC1 2HC1 3HC1 
CONECT      O1     1 P   
CONECT      O2     2 P    C2  
CONECT      C2     4 O2   C3   C5   HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3  1HC4 2HC4 3HC4 
CONECT      C5     4 C2   O3  1HC5 2HC5 
CONECT      O3     2 C5   C10 
CONECT      C6     3 C7   C11  HC6 
CONECT      C7     3 C6   C8   HC7 
CONECT      C8     3 C7   C9   HC8 
CONECT      C9     3 C8   C10  HC9 
CONECT      C10    3 O3   C9   C11 
CONECT      C11    3 C6   C10  H11 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT      H11    1 C11 
END
HET    INK             32
HETNAM     INK (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC
HETNAM   2 INK ACID CHLORIDE
FORMUL      INK    C11 H16 O3 CL1 P1

RESIDUE   INL     51
CONECT      S1     4 O2   O3   N4   C5  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      N4     3 S1  1HN4 2HN4 
CONECT      C5     3 S1   C6   S9  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8   C10 
CONECT      C8     3 C7   S9   S13 
CONECT      S9     2 C5   C8  
CONECT      C10    3 C7   C11 1H10 
CONECT      C11    3 C10  N12  C16 
CONECT      N12    3 C11  S13  C24 
CONECT      S13    4 C8   N12  O14  O15 
CONECT      O14    1 S13 
CONECT      O15    1 S13 
CONECT      C16    4 C11  N22 1H16 2H16 
CONECT      C17    4 C18  N22 1H17 2H17 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      O19    2 C18  C20 
CONECT      C20    4 O19  C21 1H20 2H20 
CONECT      C21    4 C20  N22 1H21 2H21 
CONECT      N22    3 C16  C17  C21 
CONECT      C23    3 C24  C28 1H23 
CONECT      C24    3 N12  C23  C25 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C26  C28 1H27 
CONECT      C28    3 C23  C27  O29 
CONECT      O29    2 C28  C30 
CONECT      C30    4 O29 1H30 2H30 3H30 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H27    1 C27 
CONECT     1H26    1 C26 
CONECT     1H25    1 C25 
CONECT     1H23    1 C23 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H10    1 C10 
CONECT     1H6     1 C6  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    INL             51
HETSYN     INL AL-6629, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE,
HETSYN   2 INL 2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE]
HETNAM     INL 6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-
HETNAM   2 INL THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE
FORMUL      INL    C18 H21 N3 O6 S3

RESIDUE   INM     36
CONECT      N01    3 C02  S03  C08 
CONECT      C02    3 N01  C06 1HC2 
CONECT      S03    4 N01  O04  O05  C15 
CONECT      O04    1 S03 
CONECT      O05    1 S03 
CONECT      C06    3 C02  N07  C14 
CONECT      N07    3 C06 1H7  2H7  
CONECT      C08    4 N01  C09 1H8  2H8  
CONECT      C09    4 C08  C10 1H9  2H9  
CONECT      C10    4 C09  O11 1H10 2H10 
CONECT      O11    2 C10  C12 
CONECT      C12    4 O11 1H12 2H12 3H12 
CONECT      C13    3 C14  C17 1H13 
CONECT      C14    3 C06  C13  C15 
CONECT      C15    3 S03  C14  S16 
CONECT      S16    2 C15  C17 
CONECT      C17    3 C13  S16  S18 
CONECT      S18    4 C17  N19  O20  O21 
CONECT      N19    3 S18 1H19 2H19 
CONECT      O20    1 S18 
CONECT      O21    1 S18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT     1H13    1 C13 
CONECT     1H7     1 N07 
CONECT     2H7     1 N07 
CONECT     1HC2    1 C02 
CONECT     1H8     1 C08 
CONECT     2H8     1 C08 
CONECT     1H9     1 C09 
CONECT     2H9     1 C09 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    INM             36
HETSYN     INM AL-8520, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE,
HETSYN   2 INM 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-, 1,1-DIOXIDE,
HETSYN   3 INM (R)]
HETNAM     INM 4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]
HETNAM   2 INM THIAZINE 1,1-DIOXIDE]-SULFONAMIDE
FORMUL      INM    C10 H15 N3 O5 S3

RESIDUE   INN     66
CONECT      N1     3 C4   C5   HN1 
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      O2     1 C10 
CONECT      N3     3 C13  C14  HN3 
CONECT      C4     3 N1   CA   O1  
CONECT      O4     2 N    HO4 
CONECT      C5     4 N1   C6   C10  H5  
CONECT      C6     4 C5   C8   C9   C7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT      C10    3 O2   C5   N2  
CONECT      C11    4 C12  N2   C13  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      N      3 O4   C    HN  
CONECT      C      3 N    O    C0  
CONECT      O      1 C   
CONECT      C0     4 C    CA  1H0  2H0  
CONECT      CA     4 C4   C0   CB   HA  
CONECT      CB     4 CA   C1  1HB  2HB  
CONECT      C1     4 C2   CB   C3   H1  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      O1     1 C4  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      N2     3 C10  C11  HN2 
CONECT      C13    3 N3   C11  O3  
CONECT      O3     1 C13 
CONECT      C14    4 N3   C15 1H14 2H14 
CONECT      C15    4 C14  N4  1H15 2H15 
CONECT      N4     3 C15 1HN4 2HN4 
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      HN3    1 N3  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN     1 N   
CONECT     1H0     1 C0  
CONECT     2H0     1 C0  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HN2    1 N2  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    INN             66
HETNAM     INN 3,N(D,L-[2-(HYDROXYAMINO-CARBONYL)METHYL]-4-METHYL
HETNAM   2 INN PENTANOYL)L-3-(TERT-BUTYL)GLYCYL-L-ALANINE
FORMUL      INN    C19 H37 N5 O5

RESIDUE   INO     16
CONECT      N1     3 C2   C6   O4  
CONECT      C2     3 N1   C3   O3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C7  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C7     3 C4   O1   O2  
CONECT      O1     1 C7  
CONECT      O2     2 C7   HO2 
CONECT      O3     2 C2   HO3 
CONECT      O4     1 N1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
xxCONECT      HO2    1 O2  
CONECT      HO3    1 O3  
END
HET    INO             16
HETNAM     INO 2-HYDROXYISONICOTINIC ACID N-OXIDE
FORMUL      INO    C6 H5 N1 O4

RESIDUE   INP     85
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   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   O10  N11 
CONECT      O10    1 C9  
CONECT      N11    3 C9   C12  HN1 
CONECT      C12    4 N11  C13  C19  H12 
CONECT      C13    4 C12  N14 1H13 2H13 
CONECT      N14    3 C13  C15  C16 
CONECT      C15    4 N14  C18 1H15 2H15 
CONECT      C16    4 N14  C17 1H16 2H16 
CONECT      C17    3 C16  C18  O42 
CONECT      C18    4 C15  C17  N23  H18 
CONECT      C19    4 C12  C20 1H19 2H19 
CONECT      C20    4 C19  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      N23    3 C18  C24  HN2 
CONECT      C24    3 N23  O25  C26 
CONECT      O25    1 C24 
CONECT      C26    4 C24  C27  N31  H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29  C30  H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30 3H30 
CONECT      N31    3 C26  C32  HN3 
CONECT      C32    3 N31  O33  O34 
CONECT      O33    1 C32 
CONECT      O34    2 C32  C35 
CONECT      C35    4 O34  C36 1H35 2H35 
CONECT      C36    3 C35  C37  C41 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    3 C37  N39  H38 
CONECT      N39    2 C38  C40 
CONECT      C40    3 N39  C41  H40 
CONECT      C41    3 C36  C40  H41 
CONECT      O42    1 C17 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN1    1 N11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      HN2    1 N23 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      HN3    1 N31 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
END
HET    INP             85
HETSYN     INP PYRROLIDINONE
HETNAM     INP 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-
HETNAM   2 INP 1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-
HETNAM   3 INP METHYLPENT/NYL]-3-PYRROLIDINONE/N
FORMUL      INP    C31 H43 N5 O6

RESIDUE   INQ     48
CONECT      S01    4 O02  N03  C04  O29 
CONECT      O02    1 S01 
CONECT      N03    3 S01 1H03 2H03 
CONECT      C04    3 S01  C05  S08 
CONECT      C05    3 C04  C06 1H05 
CONECT      C06    3 C05  C07  C09 
CONECT      C07    3 C06  S08  S12 
CONECT      S08    2 C04  C07 
CONECT      C09    3 C06  C10 1H09 
CONECT      C10    3 C09  N11  C15 
CONECT      N11    3 C10  S12  C23 
CONECT      S12    4 C07  N11  O13  O14 
CONECT      O13    1 S12 
CONECT      O14    1 S12 
CONECT      C15    4 C10  N21 1H15 2H15 
CONECT      C16    4 C17  N21 1H16 2H16 
CONECT      C17    4 C16  O18 1H17 2H17 
CONECT      O18    2 C17  C19 
CONECT      C19    4 O18  C20 1H19 2H19 
CONECT      C20    4 C19  N21 1H20 2H20 
CONECT      N21    3 C15  C16  C20 
CONECT      C22    3 C23  C27 1H22 
CONECT      C23    3 N11  C22  C24 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C22  C26  O28 
CONECT      O28    2 C27 1H28 
CONECT      O29    1 S01 
CONECT     1H26    1 C26 
CONECT     1H25    1 C25 
CONECT     1H24    1 C24 
CONECT     1H22    1 C22 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H09    1 C09 
CONECT     1H05    1 C05 
CONECT     1H28    1 O28 
CONECT     1H03    1 N03 
CONECT     2H03    1 N03 
END
HET    INQ             48
HETSYN     INQ AL-6619, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE,
HETSYN   2 INQ 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE]
HETNAM     INQ 6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-
HETNAM   2 INQ THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE
FORMUL      INQ    C17 H19 N3 O6 S3

RESIDUE   INR     34
CONECT      C1     3 C2   C6   N7  
CONECT      C2     3 C1   C3   C8  
CONECT      C6     3 C1   C5   HC6 
CONECT      N7     3 C1   C9   H7  
CONECT      C3     3 C2   C4   HC3 
CONECT      C8     3 C2   O10  C9  
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C6   C4   HC5 
CONECT      O10    1 C8  
CONECT      C9     3 N7   C8   C11 
CONECT      C11    3 C9   C12  C15 
CONECT      C12    3 C11  O13  N14 
CONECT      C15    3 C11  C20  C16 
CONECT      O13    1 C12 
CONECT      N14    3 C12  C16  H14 
CONECT      C16    3 C15  N14  C17 
CONECT      C20    3 C15  C19  H20 
CONECT      C19    3 C20  C18  S21 
CONECT      C18    3 C19  C17  H18 
CONECT      S21    4 C19  O24  O23  O22 
CONECT      C17    3 C16  C18  H17 
CONECT      O24    2 S21  H24 
CONECT      O23    1 S21 
CONECT      O22    1 S21 
CONECT      HC6    1 C6  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      H7     1 N7  
CONECT      H14    1 N14 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H24    1 O24 
END
HET    INR             34
HETSYN     INR INDIRUBIN-5-SULPHONATE
HETNAM     INR 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-
HETNAM   2 INR SULFONIC ACID
FORMUL      INR    C16 H10 N2 O5 S1

RESIDUE   INS     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   O5   H5  
CONECT      C6     4 C1   C5   O6   H6  
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   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      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    INS             24
HETSYN     INS MYO-INOSITOL
HETNAM     INS 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE
FORMUL      INS    C6 H12 O6

RESIDUE   INT     66
CONECT      C1     4 C2   C3   N1   H1  
CONECT      C2     4 C1   O1  1H2  2H2  
CONECT      O1     2 C2   HO1 
CONECT      C3     4 C1   C4  1H3  2H3  
CONECT      C4     3 C3   C9   C5  
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      N1     3 C1   C11  HN1 
CONECT      C10    4 C11  C12  N2   H10 
CONECT      C11    3 N1   C10  O2  
CONECT      O2     1 C11 
CONECT      C12    4 C10  CG2  CG1  H12 
CONECT      CG1    4 C12 1HG1 2HG1 3HG1 
CONECT      CG2    4 C12 1HG2 2HG2 3HG2 
CONECT      N2     3 C10  C19  HN2 
CONECT      C19    3 N2   O4   C18 
CONECT      O4     1 C19 
CONECT      C18    4 C19  C20  N4   H18 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      N4     3 C18  C31  HN4 
CONECT      C31    3 N4   O9   O8  
CONECT      O8     1 C31 
CONECT      O9     2 C31  CA  
CONECT      CA     4 O9   C   1HA  2HA  
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      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO1    1 O1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT      HN2    1 N2  
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HN4    1 N4  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    INT             66
HETSYN     INT TL-3-093
HETNAM     INT [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-
HETNAM   2 INT 1-HYDROXYPROP-2-YL]-AMINE
FORMUL      INT    C25 H33 N3 O5

RESIDUE   INU     63
CONECT      CA     3 CA2  CA6  CG1 
CONECT      CA2    3 CA   OA2  OA3 
CONECT      OA2    1 CA2 
CONECT      OA3    2 CA2  CA4 
CONECT      CA4    3 OA3  CA5  CD1 
CONECT      CA5    3 CA4  CA6  CD6 
CONECT      CA6    3 CA   CA5  OA6 
CONECT      OA6    2 CA6  HO6 
CONECT      CB1    3 CB2  CB6  CG1 
CONECT      CB2    3 CB1  CB3  HB2 
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB4    3 CB3  CB5  HB4 
CONECT      CB5    3 CB4  CB6  N   
CONECT      CB6    3 CB1  CB5  HB6 
CONECT      CG1    4 CA   CB1  CG2  HG1 
CONECT      CG2    4 CG1  CG3  CG4  HG2 
CONECT      CG3    4 CG2  CG4 1HG3 2HG3 
CONECT      CG4    4 CG2  CG3 1HG4 2HG4 
CONECT      CD1    4 CA4  CD2 1HD1 2HD1 
CONECT      CD2    4 CD1  CD3 1HD2 2HD2 
CONECT      CD3    4 CD2  CD4 1HD3 2HD3 
CONECT      CD4    4 CD3  CD5 1HD4 2HD4 
CONECT      CD5    4 CD4  CD6 1HD5 2HD5 
CONECT      CD6    4 CA5  CD5 1HD6 2HD6 
CONECT      N      3 CB5  S    HN  
CONECT      S      4 N    CE1  O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      CE1    3 S    CE2  CE6 
CONECT      CE2    3 CE1  CE3  HE2 
CONECT      CE3    3 CE2  CE4  HE3 
CONECT      CE4    3 CE3  CE5  HE4 
CONECT      CE5    3 CE4  CE6  HE5 
CONECT      CE6    3 CE1  CE5  HE6 
CONECT      HO6    1 OA6 
CONECT      HB2    1 CB2 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB6    1 CB6 
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     1HG4    1 CG4 
CONECT     2HG4    1 CG4 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD4    1 CD4 
CONECT     2HD4    1 CD4 
CONECT     1HD5    1 CD5 
CONECT     2HD5    1 CD5 
CONECT     1HD6    1 CD6 
CONECT     2HD6    1 CD6 
CONECT      HN     1 N   
CONECT      HE2    1 CE2 
CONECT      HE3    1 CE3 
CONECT      HE4    1 CE4 
CONECT      HE5    1 CE5 
CONECT      HE6    1 CE6 
END
HET    INU             63
HETNAM     INU N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-
HETNAM   2 INU CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE
FORMUL      INU    C27 H29 N1 O5 S1

RESIDUE   INV     34
CONECT      C01    3 C02  C06 1H01 
CONECT      C02    3 C01  C03 1H02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 1H04 
CONECT      C05    3 C04  C06 1H05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 1H09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HP2 2HP2 
CONECT      O13    1 S11 
CONECT      O14    1 S11 
CONECT      C15    3 C10  C16  C20 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19  F21 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C15  C19 1H20 
CONECT      F21    1 C18 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H09    1 N09 
CONECT     1H05    1 C05 
CONECT     1H04    1 C04 
CONECT     1H02    1 C02 
CONECT     1H01    1 C01 
CONECT     1HP2    1 NP2 
CONECT     2HP2    1 NP2 
END
HET    INV             34
HETNAM     INV 4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE
FORMUL      INV    C14 H13 N2 O3 F1 S1

RESIDUE   INW     34
CONECT      C01    3 C02  C06 1H01 
CONECT      C02    3 C01  C03 1H02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 1H04 
CONECT      C05    3 C04  C06 1H05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 1H09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HP2 2HP2 
CONECT      O13    1 S11 
CONECT      O14    1 S11 
CONECT      C15    3 C10  C16  C20 
CONECT      C16    3 C15  C17  F22 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19  F21 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C15  C19 1H20 
CONECT      F21    1 C18 
CONECT      F22    1 C16 
CONECT     1H17    1 C17 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H09    1 N09 
CONECT     1H05    1 C05 
CONECT     1H04    1 C04 
CONECT     1H02    1 C02 
CONECT     1H01    1 C01 
CONECT     1HP2    1 NP2 
CONECT     2HP2    1 NP2 
END
HET    INW             34
HETNAM     INW 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-
HETNAM   2 INW BENZAMIDE
FORMUL      INW    C14 H12 N2 O3 F2 S1

RESIDUE   INX     80
CONECT      C1     3 C2   C6   O9  
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5   C7  
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   C27 
CONECT      C7     4 C4   C8  1HC7 2HC7 
CONECT      C8     4 C7   N10  C11  HC8 
CONECT      O9     2 C1   C23 
CONECT      N10    3 C8   C12 HN10 
CONECT      C11    3 C8   N13  O14 
CONECT      C12    3 N10  O20  C21 
CONECT      N13    3 C11  C15 HN13 
CONECT      O14    1 C11 
CONECT      C15    4 N13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      O20    1 C12 
CONECT      C21    4 C12  N22  C30 HC21 
CONECT      N22    3 C21  C37 HN22 
CONECT      C23    4 O9   C24 1H23 2H23 
CONECT      C24    3 C23  O25  O26 
CONECT      O25    1 C24 
CONECT      O26    2 C24 HO26 
CONECT      C27    3 C6   O28  O29 
CONECT      O28    2 C27 HO28 
CONECT      O29    1 C27 
CONECT      C30    4 C21  C31 1H30 2H30 
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 C31  C35 HC36 
CONECT      C37    3 N22  C38  O43 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    3 C39  O41  O42 
CONECT      O41    2 C40 HO41 
CONECT      O42    1 C40 
CONECT      O43    1 C37 
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT     HN10    1 N10 
CONECT     HN13    1 N13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     HC21    1 C21 
CONECT     HN22    1 N22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
xxCONECT     HO26    1 O26 
xxCONECT     HO28    1 O28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     HC32    1 C32 
CONECT     HC33    1 C33 
CONECT     HC34    1 C34 
CONECT     HC35    1 C35 
CONECT     HC36    1 C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
xxCONECT     HO41    1 O41 
END
HET    INX             80
HETNAM     INX 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-
HETNAM   2 INX CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-
HETNAM   3 INX OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID
FORMUL      INX    C30 H37 N3 O10

RESIDUE   INY     38
CONECT     CL1     1 C1  
CONECT      C1     3CL1   C2A  C2B 
CONECT      C2A    3 C1   C3A  H2A 
CONECT      C3A    3 C2A  C4   H3A 
CONECT      C4     3 C3A  C3B  C5  
CONECT      C3B    3 C4   C2B  H3B 
CONECT      C2B    3 C1   C3B  H2B 
CONECT      C5     4 C4   C6   N1   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      N1     3 C5   C7   H99 
CONECT      C7     3 N1   O1   C8  
CONECT      O1     1 C7  
CONECT      C8     4 C7   C9A  C9B  C17 
CONECT      C9A    4 C8  CL15 CL16  C9B 
CONECT     CL15    1 C9A 
CONECT     CL16    1 C9A 
CONECT      C9B    4 C8   C9A  C12  H9B 
CONECT      C      4 C17  H1   H2   H3  
CONECT      C17    4 C8   C   1H17 2H17 
CONECT      C12    4 C9B 1H12 2H12 3H12 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H3A    1 C3A 
CONECT      H2A    1 C2A 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H99    1 N1  
CONECT      H1     1 C   
CONECT      H2     1 C   
CONECT      H3     1 C   
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H9B    1 C9B 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    INY             38
HETNAM     INY CARPROPAMIDE
FORMUL      INY    C15 H18 N1 O1 CL3

RESIDUE   INZ     72
CONECT      C1     3 O2   O3   C10 
CONECT      O2     2 C1   HO2 
CONECT      O3     1 C1  
CONECT      C4     3 C5   C9   O13 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C5   C7   HC6 
CONECT      C7     3 C6   C8   C11 
CONECT      C8     3 C7   C9   HC8 
CONECT      C9     3 C4   C8   HC9 
CONECT      C10    4 C1   O13  C14 HC10 
CONECT      C11    4 C7   C12 1H11 2H11 
CONECT      C12    4 C11  N17  C18 HC12 
CONECT      O13    2 C4   C10 
CONECT      C14    3 C10  O15  O16 
CONECT      O15    2 C14 HO15 
CONECT      O16    1 C14 
CONECT      N17    3 C12  C19 HN17 
CONECT      C18    3 C12  N20  O21 
CONECT      C19    3 N17  O27  N28 
CONECT      N20    3 C18  C22 HN20 
CONECT      O21    1 C18 
CONECT      C22    4 N20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      O27    1 C19 
CONECT      N28    3 C19  C29 HN28 
CONECT      C29    4 N28  C30  C31 HC29 
CONECT      C30    4 C29  C34 1H30 2H30 
CONECT      C31    3 C29  O32  O33 
CONECT      O32    1 C31 
CONECT      O33    2 C31 HO33 
CONECT      C34    3 C30  C35  C39 
CONECT      C35    3 C34  C36 HC35 
CONECT      C36    3 C35  C37 HC36 
CONECT      C37    3 C36  C38 HC37 
CONECT      C38    3 C37  C39 HC38 
CONECT      C39    3 C34  C38 HC39 
CONECT      HO2    1 O2  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT     HC10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     HC12    1 C12 
xxCONECT     HO15    1 O15 
CONECT     HN17    1 N17 
CONECT     HN20    1 N20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     HN28    1 N28 
CONECT     HC29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
xxCONECT     HO33    1 O33 
CONECT     HC35    1 C35 
CONECT     HC36    1 C36 
CONECT     HC37    1 C37 
CONECT     HC38    1 C38 
CONECT     HC39    1 C39 
END
HET    INZ             72
HETNAM     INZ 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}
HETNAM   2 INZ CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}
HETNAM   3 INZ MALONIC ACID
FORMUL      INZ    C27 H33 N3 O9

RESIDUE   IOA     34
CONECT      C01    3 C02  C06 1H01 
CONECT      C02    3 C01  C03 1H02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 1H04 
CONECT      C05    3 C04  C06 1H05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 1H09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HP2 2HP2 
CONECT      O13    1 S11 
CONECT      O14    1 S11 
CONECT      C15    3 C10  C16  C20 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18  F22 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C15  C19  F21 
CONECT      F21    1 C20 
CONECT      F22    1 C17 
CONECT     1H18    1 C18 
CONECT     1H16    1 C16 
CONECT     1H19    1 C19 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H09    1 N09 
CONECT     1H05    1 C05 
CONECT     1H04    1 C04 
CONECT     1H02    1 C02 
CONECT     1H01    1 C01 
CONECT     1HP2    1 NP2 
CONECT     2HP2    1 NP2 
END
HET    IOA             34
HETNAM     IOA 4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-
HETNAM   2 IOA BENZAMIDE
FORMUL      IOA    C14 H12 N2 O3 F2 S1

RESIDUE   IOB     16
CONECT      CG     3 CD2  CD1  CB  
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CE1    3 CD1  CZ   I   
CONECT      CZ     3 CE2  CE1  HZ  
CONECT      I      1 CE1 
CONECT      O      2 CB   H   
CONECT      CB     4 CG   O   2HB  1HB  
CONECT      HD2    1 CD2 
CONECT      HD1    1 CD1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      H      1 O   
CONECT     2HB     1 CB  
CONECT     1HB     1 CB  
END
HET    IOB             16
HETNAM     IOB 3-IODO-BENZYL ALCOHOL
FORMUL      IOB    C7 H7 O1 I1

RESIDUE   IOC     34
CONECT      C01    3 C02  C06 1H01 
CONECT      C02    3 C01  C03 1H02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 1H04 
CONECT      C05    3 C04  C06 1H05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 1H09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HP2 2HP2 
CONECT      O13    1 S11 
CONECT      O14    1 S11 
CONECT      C15    3 C10  C16  C20 
CONECT      C16    3 C15  C17  F22 
CONECT      C17    3 C16  C18  F23 
CONECT      C18    3 C17  C19  F21 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C15  C19 1H20 
CONECT      F21    1 C18 
CONECT      F22    1 C16 
CONECT      F23    1 C17 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H09    1 N09 
CONECT     1H05    1 C05 
CONECT     1H04    1 C04 
CONECT     1H02    1 C02 
CONECT     1H01    1 C01 
CONECT     1HP2    1 NP2 
CONECT     2HP2    1 NP2 
END
HET    IOC             34
HETNAM     IOC 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-
HETNAM   2 IOC BENZAMIDE
FORMUL      IOC    C14 H11 N2 O3 F3 S1

RESIDUE   IOD      1
CONECT      I      0
END
HET    IOD              1
HETNAM     IOD IODIDE ION
FORMUL      IOD    I1 1-

RESIDUE   IOE     34
CONECT      C01    3 C02  C06 1H01 
CONECT      C02    3 C01  C03 1H02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 1H04 
CONECT      C05    3 C04  C06 1H05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 1H09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HP2 2HP2 
CONECT      O13    1 S11 
CONECT      O14    1 S11 
CONECT      C15    3 C10  C16  C20 
CONECT      C16    3 C15  C17  F23 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19  F22 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C15  C19  F21 
CONECT      F21    1 C20 
CONECT      F22    1 C18 
CONECT      F23    1 C16 
CONECT     1H17    1 C17 
CONECT     1H19    1 C19 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H09    1 N09 
CONECT     1H05    1 C05 
CONECT     1H04    1 C04 
CONECT     1H02    1 C02 
CONECT     1H01    1 C01 
CONECT     1HP2    1 NP2 
CONECT     2HP2    1 NP2 
END
HET    IOE             34
HETNAM     IOE 4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]-
HETNAM   2 IOE BENZAMIDE
FORMUL      IOE    C14 H11 N2 O3 F3 S1

RESIDUE   IOF     34
CONECT      C01    3 C02  C06 1H01 
CONECT      C02    3 C01  C03 1H02 
CONECT      C03    3 C02  C04  S11 
CONECT      C04    3 C03  C05 1H04 
CONECT      C05    3 C04  C06 1H05 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10 1H09 
CONECT      C10    4 N09  C15 1H10 2H10 
CONECT      S11    4 C03  NP2  O13  O14 
CONECT      NP2    3 S11 1HP2 2HP2 
CONECT      O13    1 S11 
CONECT      O14    1 S11 
CONECT      C15    3 C10  C16  C20 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18  F21 
CONECT      C18    3 C17  C19  F22 
CONECT      C19    3 C18  C20  F23 
CONECT      C20    3 C15  C19 1H20 
CONECT      F21    1 C17 
CONECT      F22    1 C18 
CONECT      F23    1 C19 
CONECT     1H16    1 C16 
CONECT     1H20    1 C20 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H09    1 N09 
CONECT     1H05    1 C05 
CONECT     1H04    1 C04 
CONECT     1H02    1 C02 
CONECT     1H01    1 C01 
CONECT     1HP2    1 NP2 
CONECT     2HP2    1 NP2 
END
HET    IOF             34
HETNAM     IOF 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-
HETNAM   2 IOF BENZAMIDE
FORMUL      IOF    C14 H11 N2 O3 F3 S1

RESIDUE   IOH     12
CONECT      CA     4 CB1  CB2  O    HA  
CONECT      CB1    4 CA  1HB1 2HB1 3HB1 
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
CONECT      O      2 CA   H   
CONECT      HA     1 CA  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT      H      1 O   
END
HET    IOH             12
HETNAM     IOH 2-PROPANOL, ISOPROPANOL
FORMUL      IOH    C3 H8 O1

RESIDUE   IOL     13
CONECT      C2     3 C3   C1   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   O4   C5  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C2   C6   I1  
CONECT      I1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO4    1 O4  
END
HET    IOL             13
HETNAM     IOL 4-IODOPHENOL
FORMUL      IOL    C6 H5 O1 I1

RESIDUE   IOM     20
CONECT      NA     3 CA  1HNA 2HNA 
CONECT      CA     4 NA   NB   NC   HCA 
CONECT      NB     3 CA  1HNB 2HNB 
CONECT      NC     3 CA   CB   CC  
CONECT      CB     4 NC  1HCB 2HCB 3HCB 
CONECT      CC     4 NC   CD  1HCC 2HCC 
CONECT      CD     3 CC   O1   O2  
CONECT      O1     1 CD  
CONECT      O2     2 CD   HO2 
xxCONECT      HO2    1 O2  
CONECT      HCA    1 CA  
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     3HCB    1 CB  
CONECT     1HNB    1 NB  
CONECT     2HNB    1 NB  
CONECT     1HNA    1 NA  
CONECT     2HNA    1 NA  
END
HET    IOM             20
HETNAM     IOM (DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID
FORMUL      IOM    C4 H11 N3 O2

RESIDUE   ION     39
CONECT      C1     4 C2   C12 1H1  2H1  
CONECT      C2     4 C1   C3   C8   C9  
CONECT      C3     4 C2   C4   C5   H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C2   C7   C10 
CONECT      C9     4 C2  1H9  2H9  3H9  
CONECT      C10    3 C8   C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C1   C11  C13 1H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    3 C13 1H15 2H15 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    ION             39
HETSYN     ION 6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO
HETSYN   2 ION -NAPHTHALENE
HETNAM     ION ARISTOLOCHENE
FORMUL      ION    C15 H24

RESIDUE   IOP     25
CONECT      C1'    3 C2'  O1   O2  
CONECT      O1     1 C1' 
CONECT      O2     2 C1'  HO2 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C3  1H3' 2H3' 
CONECT      N1     3 C2   C7A  HN1 
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C3'  C2   C3A 
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 N1   C3A  C7  
xxCONECT      HO2    1 O2  
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
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    IOP             25
HETNAM     IOP INDOLYLPROPIONIC ACID
FORMUL      IOP    C11 H11 N1 O2

RESIDUE   IOS     21
CONECT      O1     2 C2   S   
CONECT      N1     3 C1   C8   H1  
CONECT      C1     3 N1   C2   HA  
CONECT      C2     3 O1   C1   C3  
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 N1   C3   C7  
CONECT      S      4 O1   O2   O3   O4  
CONECT      O2     1 S   
CONECT      O3     1 S   
CONECT      O4     2 S    HB  
CONECT      H1     1 N1  
CONECT      HA     1 C1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HB     1 O4  
END
HET    IOS             21
HETNAM     IOS 3-SULFOOXY-1H-INDOLE
FORMUL      IOS    C8 H7 N1 O4 S1

RESIDUE   IOT     66
CONECT      PA     4 O1A  O2A  O5*  OX2 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   HO2 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
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  1H6  2H6  
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 CW   NX  1HCX 2HCX 
CONECT      CW     3 CX   OX1  OX2 
CONECT      OX1    1 CW  
CONECT      OX2    2 PA   CW  
CONECT      NX     3 CX   CA   HNX 
CONECT      CA     4 NX   CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ  1HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      C      3 CA   O    OX3 
CONECT      O      1 C   
CONECT      OX3    2 C    HX3 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT     1HH1    1 NH1 
CONECT      HE     1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HX3    1 OX3 
CONECT      HA     1 CA  
CONECT      HNX    1 NX  
CONECT     1HCX    1 CX  
CONECT     2HCX    1 CX  
xxCONECT      HO2    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     2HO*    1 O2* 
CONECT     3HO*    1 O3* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
END
HET    IOT             66
HETNAM     IOT ARGININE-N-METHYLCARBONYL PHOSPHORIC ACID 5'-ADENOSINE
HETNAM   2 IOT ESTER
FORMUL      IOT    C18 H28 N9 O10 P1

RESIDUE   IOY     23
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CZ     3 CE1  CE2  I1  
CONECT      I1     1 CZ  
CONECT      CE2    3 CZ   CD2  HE2 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 O    OXT  CA  
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT      CA     4 CB   N    C    HA  
CONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    IOY             23
HETSYN     IOY 4-IODOPHENYLALANINE
HETNAM     IOY P-IODO-D-PHENYLALANINE
FORMUL      IOY    C9 H10 N1 O2 I1

RESIDUE   IP1     45
CONECT      C1     3 C2   O19  O20 
CONECT      C2     4 C1   C3   N14  H2  
CONECT      C3     4 C2   C4  2H3  1H3  
CONECT      C4     4 C3   C7  2H4  1H4  
CONECT      C7     4 C4   C10 2H7  1H7  
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  2H14 1H14 
CONECT      O15    1 C10 
CONECT      C16    4 C12  S17  N29  H16 
CONECT      S17    2 C16  C32 
CONECT      O18    1 C13 
CONECT      O19    2 C1   H19 
CONECT      O20    1 C1  
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  C37 
CONECT      C33    4 C32 3H33 2H33 1H33 
CONECT      C37    4 C32 3H37 2H37 1H37 
CONECT      O42    2 C31  H42 
CONECT      O43    1 C31 
CONECT      H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     2H14    1 N14 
CONECT     1H14    1 N14 
CONECT      H16    1 C16 
xxCONECT      H19    1 O19 
CONECT      H30    1 C30 
CONECT     3H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H33    1 C33 
CONECT     3H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H37    1 C37 
xxCONECT      H42    1 O42 
END
HET    IP1             45
HETNAM     IP1 ISOPENICILLIN N
FORMUL      IP1    C14 H21 N3 O6 S1

RESIDUE   IP2     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   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   P4  
CONECT      O5     2 C5   P5  
CONECT      O6     2 C6   HO6 
CONECT      P4     4 O4   O41  O42  O43 
CONECT      O41    1 P4  
CONECT      O42    2 P4  2HO4 
CONECT      O43    2 P4  3HO4 
CONECT      P5     4 O5   O51  O52  O53 
CONECT      O51    1 P5  
CONECT      O52    2 P5  2HO5 
CONECT      O53    2 P5  3HO5 
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      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
xxCONECT     2HO4    1 O42 
xxCONECT     3HO4    1 O43 
xxCONECT     2HO5    1 O52 
xxCONECT     3HO5    1 O53 
END
HET    IP2             34
HETNAM     IP2 D-MYO-INOSITOL-4,5-BISPHOSPHATE
FORMUL      IP2    C6 H14 O12 P2

RESIDUE   IP3     18
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C5   H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3  1H5  2H5  3H5  
CONECT      O1     2 C1   HO1 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      HO1    1 O1  
END
HET    IP3             18
HETNAM     IP3 1-HYDROXY-3-METHYLBUTANE
FORMUL      IP3    C5 H12 O1

RESIDUE   IP4     22
CONECT      N1     3 C2   C5   CM1 
CONECT      C2     3 N1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 N1   C4   CM2  CM3 
CONECT      CM1    4 N1  1HM1 2HM1 3HM1 
CONECT      CM2    4 C5  1HM2 2HM2 3HM2 
CONECT      CM3    4 C5  1HM3 2HM3 3HM3 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
END
HET    IP4             22
HETNAM     IP4 1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE
FORMUL      IP4    C7 H13 N1 O1

RESIDUE   IP6     42
CONECT      N1     3 C2  1HN1 2HN1 
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 1H9  2H9  
CONECT      C10    3 C9   C15  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C16  C15 
CONECT      C15    3 C10  C14  H15 
CONECT      C16    3 C14  C24  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C23 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  N22  H21 
CONECT      N22    3 C21  C23 HN22 
CONECT      C23    3 C19  N22  C24 
CONECT      C24    3 C16  C23  H24 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     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      H20    1 C20 
CONECT      H21    1 C21 
CONECT     HN22    1 N22 
CONECT      H24    1 C24 
END
HET    IP6             42
HETNAM     IP6 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE
FORMUL      IP6    C20 H18 N4

RESIDUE   IP7     55
CONECT      N1     3 C2  1HN1 2HN1 
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 1H9  2H9  
CONECT      C10    3 C9   C11  C15 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C24  C13 
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  C18 1H17 2H17 
CONECT      C18    3 C17  N23  C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  N23  H22 
CONECT      N23    2 C18  C22 
CONECT      C24    3 C12  C32  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C26  C28  C31 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  N30  H29 
CONECT      N30    3 C29  C31 HN30 
CONECT      C31    3 C27  N30  C32 
CONECT      C32    3 C24  C31  H32 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     HN30    1 N30 
CONECT      H32    1 C32 
END
HET    IP7             55
HETNAM     IP7 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]
HETNAM   2 IP7 PYRIDINE-2,3-DIAMINE
FORMUL      IP7    C26 H23 N5 O1

RESIDUE   IPA     12
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O2     2 C2   HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HO2    1 O2  
END
HET    IPA             12
HETNAM     IPA ISOPROPYL ALCOHOL
FORMUL      IPA    C3 H8 O1

RESIDUE   IPB     25
CONECT      C4     3 C5   C3   C8  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C6   C2   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C4   C2   O   
CONECT      C8     4 C4   C9   C10  H8  
CONECT      C7     4 C1  3H7  2H7  1H7  
CONECT      O      2 C3   H   
CONECT      C9     4 C8  3H9  2H9  1H9  
CONECT      C10    4 C8  3H10 2H10 1H10 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     3H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT      H      1 O   
CONECT     3H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     3H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H10    1 C10 
END
HET    IPB             25
HETNAM     IPB 5-METHYL-2-(1-METHYLETHYL)PHENOL
FORMUL      IPB    C10 H14 O1

RESIDUE   IPC     48
CONECT      N1     3 C2   C5   C14 
CONECT      C2     4 N1   C3   C4   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     4 C2  1H4  2H4  3H4  
CONECT      C5     3 N1   O6   C7  
CONECT      O6     1 C5  
CONECT      C7     3 C5   C12  C8  
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 1H13 2H13 3H13 
CONECT      C14    3 N1   C15  C18 
CONECT      C15    3 C14  S16  C19 
CONECT      S16    2 C15  C17 
CONECT      C17    3 S16  C18  C22 
CONECT      C18    3 C14  C17  H18 
CONECT      C19    3 C15  O20  O21 
CONECT      O20    2 C19  H20 
CONECT      O21    1 C19 
CONECT      C22    3 C17  C27  C23 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H18    1 C18 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
xxCONECT      H20    1 O20 
END
HET    IPC             48
HETNAM     IPC 3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-
HETNAM   2 IPC 2-CARBOXYLIC ACID
FORMUL      IPC    C22 H21 N1 O3 S1

RESIDUE   IPD     27
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      P1     4 O1   O7   O8   O9  
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 C6   HO6 
CONECT      O7     1 P1  
CONECT      O8     1 P1  
CONECT      O9     1 P1  
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      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    IPD             27
HETNAM     IPD D-MYO-INOSITOL-1-PHOSPHATE
FORMUL      IPD    C6 H11 O9 P1 2-

RESIDUE   IPE     26
CONECT      C1     4 O1  1H1  2H1   C2  
CONECT      O1     2 C1   PA  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     3 C3  1H4  2H4  
CONECT      C5     4 C3  1H5  2H5  3H5  
CONECT      PA     4 O1   O3A  O1A  O2A 
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 
xxCONECT      H1B    1 O1B 
xxCONECT      H3B    1 O3B 
xxCONECT      H2A    1 O2A 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    IPE             26
HETSYN     IPE ISOPENTENYL PYROPHOSPHATE
HETNAM     IPE 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE
FORMUL      IPE    C5 H12 O7 P2

RESIDUE   IPF    130
CONECT      C1     3 N1   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      N1     3 C1   C3   HN1 
CONECT      C3     4 N1   C13  H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     3 C4   C6   C8  
CONECT      C6     3 C5   H6   N2  
CONECT      N2     3 C6   HN2  C7  
CONECT      C7     3 N2   C12  C8  
CONECT      C8     3 C5   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    3 C3   N3   O13 
CONECT      O13    1 C13 
CONECT      N3     3 C13  C14  HN3 
CONECT      C14    4 N3   C18  H14  C15 
CONECT      C15    4 C14  H15  C16  C17 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C18    3 C14  N4   O18 
CONECT      O18    1 C18 
CONECT      N4     3 C18  C19  HN4 
CONECT      C19    4 N4   C27  H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    3 C20  C22  C26 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C24  H25  C26 
CONECT      C26    3 C21  C25  H26 
CONECT      C27    4 C19  O27  H1   C32 
CONECT      O27    2 C27  H27 
CONECT      N5     3 C28  C37  C31 
CONECT      C28    4 N5   C32  H28  C29 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 N5   C30 1H31 2H31 
CONECT      C32    4 C27  C28  H32  O32 
CONECT      O32    2 C32  H2  
CONECT      N6     3 C33  HN6  C48 
CONECT      C33    4 N6   C37  H33  C34 
CONECT      C34    4 C33  H34  C35  C36 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34 1H36 2H36 3H36 
CONECT      C37    3 N5   C33  O37 
CONECT      O37    1 C37 
CONECT      N7     3 C38  HN7  C49 
CONECT      C38    4 N7   C48  H38  C39 
CONECT      C39    4 C38 1H39 2H39  C40 
CONECT      C40    3 C39  C41  C43 
CONECT      C41    3 C40  H41  N8  
CONECT      N8     3 C41  HN8  C42 
CONECT      C42    3 N8   C47  C43 
CONECT      C43    3 C40  C42  C44 
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      C48    3 N6   C38  O48 
CONECT      O48    1 C48 
CONECT      C49    3 N7   O49  C50 
CONECT      O49    1 C49 
CONECT      C50    4 C49 1H50 2H50 3H50 
CONECT      H27    1 O27 
CONECT      H1     1 C27 
CONECT      H32    1 C32 
CONECT      H2     1 O32 
CONECT      H28    1 C28 
CONECT      H33    1 C33 
CONECT      HN6    1 N6  
CONECT      H38    1 C38 
CONECT      HN7    1 N7  
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H41    1 C41 
CONECT      HN8    1 N8  
CONECT      H47    1 C47 
CONECT      H46    1 C46 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H19    1 C19 
CONECT      HN4    1 N4  
CONECT      H14    1 C14 
CONECT      HN3    1 N3  
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      HN2    1 N2  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
END
HET    IPF            130
HETNAM     IPF N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-
HETNAM   2 IPF ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-
HETNAM   3 IPF DIHYDROXYPROPYL}VALINAMIDE
FORMUL      IPF    C50 H64 N8 O8

RESIDUE   IPG     19
CONECT      N      3 CA   CN   H   
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CN     4 N    HCN  CG1  CG2 
CONECT      CG1    4 CN  1HG1 2HG1 3HG1 
CONECT      CG2    4 CN  1HG2 2HG2 3HG2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HCN    1 CN  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
END
HET    IPG             19
HETNAM     IPG N-ISOPROPYL GLYCINE
FORMUL      IPG    C5 H11 N1 O2

RESIDUE   IPH     13
CONECT      C1     3 C2   C6   O1  
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 C1   HO1 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO1    1 O1  
END
HET    IPH             13
HETNAM     IPH PHENOL
FORMUL      IPH    C6 H6 O1

RESIDUE   IPL     31
CONECT      N1     3 C2   C8   HN1 
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C9   C3' 
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      C1'    4 C2'  O4P 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C3   C2' 1H3' 2H3' 
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 C1'  P   
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     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    IPL             31
HETNAM     IPL INDOLE-3-PROPANOL PHOSPHATE
FORMUL      IPL    C11 H14 N1 O4 P1

RESIDUE   IPM     24
CONECT      C1     3 C2   O2   O3  
CONECT      C2     4 C1   C3   O1   H2  
CONECT      C3     4 C2   C4   C5   H3  
CONECT      C4     3 C3   O4   O5  
CONECT      C5     4 C3   C6   C7   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      O1     2 C2   HO1 
CONECT      O2     2 C1   HO2 
CONECT      O3     1 C1  
CONECT      O4     1 C4  
CONECT      O5     2 C4   HO5 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
xxCONECT      HO5    1 O5  
END
HET    IPM             24
HETNAM     IPM 3-ISOPROPYLMALIC ACID
FORMUL      IPM    C7 H12 O5

RESIDUE   IPN     34
CONECT      C8'    4 C7'  N1  1H8' 2H8' 
CONECT      C7'    3 C8'  N4'  O7' 
CONECT      O7'    1 C7' 
CONECT      C5'    4 N4'  C'  1H5' 2H5' 
CONECT      C'     3 C5'  O1'  O2' 
CONECT      O1'    1 C'  
CONECT      O2'    2 C'  'HO2 
CONECT      N4'    3 C7'  C5'  C3' 
CONECT      C3'    4 N4'  C2' 1H3' 2H3' 
CONECT      C2'    4 C3'  N1' 1H2' 2H2' 
CONECT      N1'    4 C2' 1H1' 2H1' 3H1' 
CONECT      N1     3 C8'  C2   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   I5  
CONECT      I5     1 C5  
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     3H1'    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     'HO2    1 O2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
END
HET    IPN             34
HETNAM     IPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-5-IODOURACIL
FORMUL      IPN    C10 H14 N4 O5 I1 1+

RESIDUE   IPO     25
CONECT      C1     3 C2   C6   C1' 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   I4  
CONECT      I4     1 C4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C1'    4 C1   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3'  N2'  H2' 
CONECT      N2'    3 C2' 1HN2 2HN2 
CONECT      C3'    3 C2'  N4'  O3' 
CONECT      O3'    1 C3' 
CONECT      N4'    3 C3'  O4'  HN4 
CONECT      O4'    2 N4'  HO4 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     1HN2    1 N2' 
CONECT     2HN2    1 N2' 
CONECT      HN4    1 N4' 
CONECT      HO4    1 O4' 
END
HET    IPO             25
HETNAM     IPO PARA-IODO-D-PHENYLALANINE HYDROXAMIC ACID
FORMUL      IPO    C9 H11 N2 O2 I1

RESIDUE   IPP     26
CONECT      P      4 C    O1P  O2P  H   
CONECT      O1P    2 P   1HOP 
CONECT      O2P    1 P   
CONECT      C      4 P    N   1H   2H   
CONECT      N      3 C    C1   HN  
CONECT      C1     3 N    C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C1' 1H2  2H2  
CONECT      C1'    3 C2   C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C5'  I   
CONECT      I      1 C4' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      H      1 P   
xxCONECT     1HOP    1 O1P 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HN     1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    IPP             26
HETNAM     IPP (P-IODOPHENYLACETYLAMINO)METHYLPHOSPHINIC ACID
FORMUL      IPP    C9 H11 N1 O3 I1 P1

RESIDUE   IPR     28
CONECT      P11    4 O14  O12  O13  O10 
CONECT      O14    2 P11  H14 
CONECT      O12    2 P11  H12 
CONECT      O13    1 P11 
CONECT      O10    2 P11  P7  
CONECT      P7     4 O10  O8   O9   O6  
CONECT      O8     2 P7   HO8 
CONECT      O9     1 P7  
CONECT      O6     2 P7   C5  
CONECT      C5     4 O6   C4  1HC5 2HC5 
CONECT      C4     4 C5   C2  1HC4 2HC4 
CONECT      C2     4 C4   C1   C3   HC2 
CONECT      C1     4 C2  1HC1 2HC1 3HC1 
CONECT      C3     4 C2  1HC3 2HC3 3HC3 
xxCONECT      H14    1 O14 
xxCONECT      H12    1 O12 
xxCONECT      HO8    1 O8  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC2    1 C2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     3HC3    1 C3  
END
HET    IPR             28
HETNAM     IPR ISOPENTYL PYROPHOSPHATE
FORMUL      IPR    C5 H14 O7 P2

RESIDUE   IPS      6
CONECT      P      4 O1   O2   O3   O4  
CONECT      O1     1 P   
CONECT      O2     1 P   
CONECT      O3     1 P   
CONECT      O4     2 P    HO4 
xxCONECT      HO4    1 O4  
END
HET    IPS              6
HETNAM     IPS INORGANIC PHOSPHATE GROUP
FORMUL      IPS    H1 O4 P1 2-

RESIDUE   IPT     33
CONECT      C1     4 C2   O5   S1   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      S1     2 C1   C1' 
CONECT      C1'    4 S1   C2'  C3'  H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT      C3'    4 C1' 1H3' 2H3' 3H3' 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
END
HET    IPT             33
HETSYN     IPT 1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE
HETNAM     IPT ISOPROPYL-1-BETA-D-THIOGALACTOSIDE
FORMUL      IPT    C9 H18 O5 S1

RESIDUE   IPU     17
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   S    H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C      3 N2   S    N1  
CONECT      S      2 C2   C   
CONECT      N1     2 C    HN1 
CONECT      N2     3 C   1HN2 2HN2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    IPU             17
HETNAM     IPU S-ISOPROPYL-ISOTHIOUREA
FORMUL      IPU    C4 H10 N2 S1

RESIDUE   IPY     89
CONECT      C      3 N8   C2   C32 
CONECT      C1     3 C10  C6   H1  
CONECT      C2     3 C    N    H2  
CONECT      C3     4 N   1H3  2H3  3H3  
CONECT      C4     3 N    C32  C5  
CONECT      C5     3 C4   O1   N1  
CONECT      C6     3 C1   N1   C8  
CONECT      C8     3 C6   N3   H8  
CONECT      C9     4 N3  1H9  2H9  3H9  
CONECT      C10    3 C1   N3   C11 
CONECT      C11    3 C10  O2   N4  
CONECT      C12    3 N4   C13  C14 
CONECT      C13    3 C12  C16  H13 
CONECT      C14    3 C12  N5   H14 
CONECT      C15    4 N5  1H15 2H15 3H15 
CONECT      C16    3 C13  N5   C23 
CONECT      C18    4 N6   C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  N7  1H20 2H20 
CONECT      C21    4 N7  1H21 2H21 3H21 
CONECT      C22    4 N7  1H22 2H22 3H22 
CONECT      C23    3 C16  O3   N11 
CONECT      C24    3 O4   C25  N8  
CONECT      C25    3 C24  N9   N10 
CONECT      C26    3 N10  C27  H26 
CONECT      C27    3 C26  N9   H27 
CONECT      C28    4 N9  1H28 2H28 3H28 
CONECT      C29    4 N11  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  O5   N6  
CONECT      C32    3 C    C4   H32 
CONECT      O1     1 C5  
CONECT      O2     1 C11 
CONECT      O3     1 C23 
CONECT      O4     1 C24 
CONECT      O5     1 C31 
CONECT      N      3 C2   C3   C4  
CONECT      N1     3 C5   C6   HN1 
CONECT      N3     3 C8   C9   C10 
CONECT      N4     3 C11  C12  HN4 
CONECT      N5     3 C14  C15  C16 
CONECT      N6     3 C18  C31  HN6 
CONECT      N7     4 C20  C21  C22  HN7 
CONECT      N8     3 C    C24  HN8 
CONECT      N9     3 C25  C27  C28 
CONECT      N10    2 C25  C26 
CONECT      N11    3 C23  C29  H11 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H32    1 C32 
CONECT      HN1    1 N1  
CONECT      HN4    1 N4  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
CONECT      HN8    1 N8  
CONECT      H11    1 N11 
END
HET    IPY             89
HETSYN     IPY IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-
HETSYN   2 IPY DIMETHYLAMINO PROPYLAMIDE
HETNAM     IPY IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      IPY    C31 H42 N11 O5 1+

RESIDUE   IPZ     23
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C8     4 C9   C2   H8   C10 
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C2     3 C8   N1   C3  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C5     3 C6   H5   N4  
CONECT      N4     2 C5   C3  
CONECT      C3     3 C2   N4   O7  
CONECT      O7     2 C3   C11 
CONECT      C11    4 O7  1H11 2H11 3H11 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    IPZ             23
HETSYN     IPZ 2-METHOXY-3-ISOPROPYLPYRAZINE
HETNAM     IPZ 2-ISOPROPYL-3-METHOXYPYRAZINE
FORMUL      IPZ    C8 H12 N2 O1

RESIDUE   IQA     34
CONECT      O21    2 C20  H21 
CONECT      C20    3 O21  O22  C18 
CONECT      O22    1 C20 
CONECT      C18    4 C20  C5  1H18 2H18 
CONECT      C5     3 C18  C8   C6  
CONECT      C8     3 C5   N11  N9  
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     3 C8   C13  C7  
CONECT      C7     3 N9   C6   C3  
CONECT      C6     3 C5   C7   C4  
CONECT      C4     3 C6   C1   H4  
CONECT      C1     3 C4   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C7   C2   H3  
CONECT      H21    1 O21 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H11    1 N11 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    IQA             34
HETNAM     IQA (5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-
HETNAM   2 IQA ACETIC ACID
FORMUL      IQA    C17 H12 N2 O3

RESIDUE   IQB     47
CONECT      C1     3 C2   C10  S   
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   N7   H6  
CONECT      N7     2 C6   C8  
CONECT      C8     3 N7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C1   C5   C9  
CONECT      S      4 C1   N1'  O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1'    3 S    C2'  HN1 
CONECT      C2'    4 N1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  N4' 1H3' 2H3' 
CONECT      N4'    3 C3'  C5'  HN4 
CONECT      C5'    4 N4'  C6' 1H5' 2H5' 
CONECT      C6'    3 C5'  C7'  H6' 
CONECT      C7'    3 C6'  C1*  H7' 
CONECT      C1*    3 C7'  C2*  C6* 
CONECT      C2*    3 C1*  C3*  H2* 
CONECT      C3*    3 C2*  C4*  H3* 
CONECT      C4*    3 C3*  C5* BR4* 
CONECT     BR4*    1 C4* 
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      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HN1    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT      HN4    1 N4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      H7'    1 C7' 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H5*    1 C5* 
CONECT      H6*    1 C6* 
END
HET    IQB             47
HETSYN     IQB H-89
HETNAM     IQB N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE
HETNAM   2 IQB SULFONAMIDE
FORMUL      IQB    C20 H20 N3 O2 BR1 S1

RESIDUE   IQP     37
CONECT      C1     3 C2   C10  S   
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   N7   H6  
CONECT      N7     2 C6   C8  
CONECT      C8     3 N7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C1   C5   C9  
CONECT      S      4 C1   N1'  O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1'    3 S    C2'  C6' 
CONECT      C2'    4 N1'  C3'  CM2  H2' 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      C3'    4 C2'  N4' 1H3' 2H3' 
CONECT      N4'    3 C3'  C5'  HN4 
CONECT      C5'    4 N4'  C6' 1H5' 2H5' 
CONECT      C6'    4 N1'  C5' 1H6' 2H6' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H2'    1 C2' 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT      HN4    1 N4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
END
HET    IQP             37
HETSYN     IQP H-7
HETNAM     IQP 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE
FORMUL      IQP    C14 H17 N3 O2 S1

RESIDUE   IQS     33
CONECT      C1     3 C2   C10  S   
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   N7   H6  
CONECT      N7     2 C6   C8  
CONECT      C8     3 N7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C1   C5   C9  
CONECT      S      4 C1   N1'  O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1'    3 S    C2'  HN1 
CONECT      C2'    4 N1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  N4' 1H3' 2H3' 
CONECT      N4'    3 C3'  C5'  HN4 
CONECT      C5'    4 N4' 1H5' 2H5' 3H5' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HN1    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT      HN4    1 N4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     3H5'    1 C5' 
END
HET    IQS             33
HETSYN     IQS H-8
HETNAM     IQS N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE
FORMUL      IQS    C12 H15 N3 O2 S1

RESIDUE   IQU     30
CONECT      C1     3 C2   C10  S   
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   N7   H6  
CONECT      N7     2 C6   C8  
CONECT      C8     3 N7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C1   C5   C9  
CONECT      S      4 C1   O1   O2   N1' 
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1'    3 S    C2'  H1' 
CONECT      C2'    4 N1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  N4' 1H3' 2H3' 
CONECT      N4'    3 C3' 1H4' 2H4' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H1'    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 N4' 
CONECT     2H4'    1 N4' 
END
HET    IQU             30
HETNAM     IQU N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE
FORMUL      IQU    C11 H13 N3 O2 S1

RESIDUE   IQZ     36
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   N7   C3  
CONECT      C3     3 C2   C4   C9  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      N7     3 C2   C8   HN7 
CONECT      C8     4 N7   C10  C9   H8  
CONECT      C9     4 C3   C8   C13  H9  
CONECT      C10    4 C8   C16  N11  H10 
CONECT      N11    3 C10  C12  C19 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    3 C9   C12  O29 
CONECT      C16    4 C10  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 N11  C18 1H19 2H19 
CONECT      O29    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H10    1 C10 
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H9     1 C9  
END
HET    IQZ             36
HETNAM     IQZ (7AS,12AR,12BS)-1,2,3,4,7A,12,12A,12B-
HETNAM   2 IQZ OCTAHYDROINDOLO[2,3-A]QUINOLIZIN-7(6H)-ONE
FORMUL      IQZ    C15 H18 N2 O1

RESIDUE   IR       1
CONECT     IR      0
END
HET    IR               1
HETNAM     IR  IRIDIUM ION
FORMUL      IR     IR1 4+

RESIDUE   IR3      1
CONECT     IR      0
END
HET    IR3              1
HETNAM     IR3 IRIDIUM (III) ION
FORMUL      IR3    IR1 3+

RESIDUE   IRE     55
CONECT      CAO    4 NBE  CAL 1HAO 2HAO 
CONECT      CAL    4 CAO  OAU 1HAL 2HAL 
CONECT      OAU    2 CAL  CAM 
CONECT      CAM    4 OAU  CAP 1HAM 2HAM 
CONECT      CAP    4 CAM  NBE 1HAP 2HAP 
CONECT      NBE    3 CAO  CAP  CAN 
CONECT      CAN    4 NBE  CAJ 1HAN 2HAN 
CONECT      CAJ    4 CAN  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  OAV 1HAK 2HAK 
CONECT      OAV    2 CAK  CBA 
CONECT      CBA    3 OAV  CAZ  CAI 
CONECT      CAZ    3 CBA  CAH  OAT 
CONECT      CAH    3 CAZ  HAH  C4  
CONECT      OAT    2 CAZ  CAA 
CONECT      CAA    4 OAT 2HAA 3HAA 1HAA 
CONECT      CAI    3 CBA  HAI  C5  
CONECT      C5     3 CAI  C4   C6  
CONECT      C4     3 CAH  C5   N3  
CONECT      N3     3 C4   C2   H3  
CONECT      C2     3 N3   N1   H2  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   NAS 
CONECT      NAS    2 C6   CAY 
CONECT      CAY    3 NAS  CAG  CAE 
CONECT      CAG    3 CAY  CAX  HAG 
CONECT      CAX    3 CAG CL    CAW 
CONECT     CL      1 CAX 
CONECT      CAW    3 CAX  FAB  CAD 
CONECT      FAB    1 CAW 
CONECT      CAD    3 CAW  CAE  HAD 
CONECT      CAE    3 CAY  CAD  HAE 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT      HAI    1 CAI 
CONECT      HAH    1 CAH 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      H3     1 N3  
CONECT      H2     1 C2  
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
CONECT      HAD    1 CAD 
END
HET    IRE             55
HETNAM     IRE 3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-6-(3-MORPHOLIN-4-
HETNAM   2 IRE YLPROPOXY)QUINAZOLIN-4(1H)-YLIDENE]ANILINE
FORMUL      IRE    C22 H24 N4 O3 CL1 F1

RESIDUE   IRF     44
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   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  1H7M 2H7M 3H7M 
CONECT      C8     3 C7   C9   I8  
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* 1H1* 2H1* 
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* 1H5* 2H5* 
CONECT      I8     1 C8  
CONECT      O5*    2 C5*  H5* 
CONECT      H3     1 N3  
CONECT      H6     1 C6  
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     3H7M    1 C7M 
CONECT      H9     1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H5*    1 O5* 
END
HET    IRF             44
HETSYN     IRF 8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)
HETNAM     IRF 1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-
HETNAM   2 IRF DIHYDROBENZO[G]PTERIDIN-10(2H)-YL)-D-RIBITOL
FORMUL      IRF    C16 H17 N4 O6 I1

RESIDUE   IRI     25
CONECT     IR      6 N1   N2   N3   N4   N5   N6  
CONECT      N1     4IR   1HN1 2HN1 3HN1 
CONECT      N2     4IR   1HN2 2HN2 3HN2 
CONECT      N3     4IR   1HN3 2HN3 3HN3 
CONECT      N4     4IR   1HN4 2HN4 3HN4 
CONECT      N5     4IR   1HN5 2HN5 3HN5 
CONECT      N6     4IR   1HN6 2HN6 3HN6 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     3HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     3HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     3HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     3HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT     3HN5    1 N5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     3HN6    1 N6  
END
HET    IRI             25
HETNAM     IRI IRIDIUM HEXAMMINE ION
FORMUL      IRI    H18 N6 IR1 3+

RESIDUE   IRP     38
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    2 P    HO1 
CONECT      O2P    2 P    HO2 
CONECT      O3P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  N4*  C3*  H4* 
CONECT      N4*    3 C4*  C1* 4HN* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 N4*  C2*  C9   H1* 
CONECT      C9     3 C1*  C4   C8  
CONECT      C8     3 C9   N7   H8  
CONECT      N7     3 C8   C5   H7  
CONECT      C4     3 C9   C5   N3  
CONECT      O6     1 C6  
CONECT      C6     3 O6   C5   N1  
CONECT      N1     3 C6   C2   H1  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C4   C2  
CONECT      C5     3 N7   C4   C6  
xxCONECT      HO1    1 O1P 
xxCONECT      HO2    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     4HN*    1 N4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H7     1 N7  
CONECT      H1     1 N1  
CONECT      H2     1 C2  
END
HET    IRP             38
HETNAM     IRP (1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-
HETNAM   2 IRP RIBITOL-5-PHOSPHATE
FORMUL      IRP    C11 H15 N4 O7 P1

RESIDUE   IS2     27
CONECT      C1     3 C18  C6   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   N11 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      N11    3 C4   C12  H11 
CONECT      C12    3 N11  P14  O13 
CONECT      O13    1 C12 
CONECT      P14    4 C12  O15  O17  O16 
CONECT      O15    2 P14  H15 
CONECT      O16    2 P14  H16 
CONECT      O17    1 P14 
CONECT      C18    4 C1   C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H11    1 N11 
xxCONECT      H15    1 O15 
xxCONECT      H16    1 O16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    IS2             27
HETSYN     IS2 ISO24
HETNAM     IS2 [(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID
FORMUL      IS2    C9 H12 N1 O4 P1

RESIDUE   ISA     22
CONECT      I      1 CZ  
CONECT      CZ     3 I    CE1  CE2 
CONECT      CE1    3 CZ   CD1  HE1 
CONECT      CD1    3 CE1  CG   HD1 
CONECT      CE2    3 CZ   CD2  HE2 
CONECT      CD2    3 CE2  CG   HD2 
CONECT      CG     3 CD1  CD2  C4  
CONECT      C4     4 CG   C3  1H4  2H4  
CONECT      C3     4 C4   S3   C2   H3  
CONECT      S3     2 C3   HS3 
CONECT      C2     3 C3   O3   O2  
CONECT      O3     1 C2  
CONECT      O2     2 C2   HO2 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HS3    1 S3  
xxCONECT      HO2    1 O2  
END
HET    ISA             22
HETSYN     ISA PD150606
HETNAM     ISA 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID
FORMUL      ISA    C9 H9 O2 I1 S1

RESIDUE   ISB     14
CONECT      HCA    1 CA  
CONECT      CA     4 HCA  C    CB1  CB2 
CONECT      C      3 CA   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      CB1    4 CA  1HB1 2HB1 3HB1 
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
xxCONECT      HO2    1 O2  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
END
HET    ISB             14
HETNAM     ISB ISOBUTYRIC ACID
FORMUL      ISB    C4 H8 O2

RESIDUE   ISC     26
CONECT      C1     4 C2   C6   C    H1  
CONECT      C2     4 C1   O3   C3   H2  
CONECT      O3     2 C2   HO3 
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      C      3 C1   O2   O1  
CONECT      O2     2 C    HO2 
CONECT      O1     1 C   
CONECT      C1'    3 O1'  O2'  C2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1'  H2' 
CONECT      C2'    3 C1'  O3'  C3' 
CONECT      O3'    2 C3   C2' 
CONECT      C3'    3 C2' 1H3' 2H3' 
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
xxCONECT      HO2    1 O2  
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT      H2'    1 O2' 
END
HET    ISC             26
HETSYN     ISC ISOCHORISMIC ACID
HETNAM     ISC ISOCHORISMATE
FORMUL      ISC    C10 H10 O6

RESIDUE   ISF     30
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   I1  
CONECT      I1     1 C5  
CONECT      C6     3 C2   C8   O7  
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  C14 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C8   C12  H13 
CONECT      C14    4 C11  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    3 C14  O17  O18 
CONECT      O17    1 C16 
CONECT      O18    2 C16  HO8 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
xxCONECT      HO8    1 O18 
END
HET    ISF             30
HETNAM     ISF P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID
FORMUL      ISF    C14 H11 O3 I1 S1

RESIDUE   ISN     16
CONECT      C1     3 C6   C2   C7  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      N1     3 C6   H1   C10 
CONECT      C6     3 C1   C5   N1  
CONECT      C7     3 C1   C10  O8  
CONECT      C10    3 N1   C7   O11 
CONECT      O8     1 C7  
CONECT      O11    1 C10 
CONECT      H1     1 N1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    ISN             16
HETNAM     ISN ISATIN
FORMUL      ISN    C8 H5 N1 O2

RESIDUE   ISO     23
CONECT      C1     3 N1   C2   C6  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C1' 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C1'    4 C4   C2'  C3'  H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT      C3'    4 C1' 1H3' 2H3' 3H3' 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
END
HET    ISO             23
HETNAM     ISO PARA-ISOPROPYLANILINE
FORMUL      ISO    C9 H13 N1

RESIDUE   ISP     17
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   O1P  H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      O1P    2 C2   P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O4P    1 P   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    ISP             17
HETNAM     ISP PHOSPHORYLISOPROPANE
FORMUL      ISP    C3 H9 O4 P1

RESIDUE   ISQ     17
CONECT      C1     3 N2   C8A  H1  
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   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 C1   C4A  C8  
CONECT      H1     1 C1  
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    ISQ             17
HETNAM     ISQ ISOQUINOLINE
FORMUL      ISQ    C9 H7 N1

RESIDUE   IST     29
CONECT      C2     4 C5  1H2  3H2  2H2  
CONECT      C5     4 C2   C8  1H5  2H5  
CONECT      C8     4 C5   C10  CA1  H8  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      CA1    4 C8   C16  N11  HA1 
CONECT      C16    4 CA1  O18  CA2  H16 
CONECT      O18    2 C16  H18 
CONECT      CA2    4 C16  C23 1HA2 2HA2 
CONECT      C23    3 CA2  O24  O25 
CONECT      O24    2 C23  H24 
CONECT      O25    1 C23 
CONECT      N11    3 CA1 1H1  2H1  
CONECT     1H2     1 C2  
CONECT     3H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      HA1    1 CA1 
CONECT      H16    1 C16 
CONECT      H18    1 O18 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
xxCONECT      H24    1 O24 
CONECT     1H1     1 N11 
CONECT     2H1     1 N11 
END
HET    IST             29
HETNAM     IST ISOSTATINE
FORMUL      IST    C8 H17 N1 O3

RESIDUE   ISU     14
CONECT      C1     4 C2  1HC1 2HC1 3HC1 
CONECT      C2     4 C1  SE   1HC2 2HC2 
CONECT     SE      2 C2   C3  
CONECT      C3     3SE    N1   N2  
CONECT      N1     3 C3  1HN1 2HN1 
CONECT      N2     2 C3   HN2 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
END
HET    ISU             14
HETNAM     ISU SE-ETHYL-ISOSELENOUREA
FORMUL      ISU    C3 H8 N2 SE1

RESIDUE   ISX     44
CONECT      O6     2 C6   H6  
CONECT      C5     4 N5   C4  1H5C 2H5C 
CONECT      N5     3 C5   C1   H5  
CONECT      C4     4 C5   O4   C3   H4  
CONECT      O4     2 C4   C1A 
CONECT      C3     4 C4   O3   C2   H3  
CONECT      O3     2 C3   HA  
CONECT      C2     4 C3   C1   C6   H2  
CONECT      C1     4 N5   C2  1H1C 2H1C 
CONECT      C1A    4 O4   C2A  O5A  H1A 
CONECT      C2A    4 C1A  O2A  C3A  H2A 
CONECT      O2A    2 C2A  HB  
CONECT      C3A    4 C2A  O3A  C4A  H3A 
CONECT      O3A    2 C3A  HC  
CONECT      C4A    4 C3A  O4A  C5A  H4A 
CONECT      O4A    2 C4A  HD  
CONECT      C5A    4 C4A  C6A  O5A  H5A 
CONECT      C6     4 O6   C2  1H6C 2H6C 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
CONECT      O6A    2 C6A  H6A 
CONECT      O5A    2 C1A  C5A 
CONECT      H6     1 O6  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H5     1 N5  
CONECT      H4     1 C4  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H3     1 C3  
CONECT      H1A    1 C1A 
CONECT      HA     1 O3  
CONECT      H2     1 C2  
CONECT      H2A    1 C2A 
CONECT      HB     1 O2A 
CONECT      H3A    1 C3A 
CONECT      HC     1 O3A 
CONECT      H4A    1 C4A 
CONECT      HD     1 O4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H6A    1 O6A 
END
HET    ISX             44
HETNAM     ISX GLUCOSE BETA-1,3-ISOFAGAMINE
FORMUL      ISX    C12 H23 N1 O8

RESIDUE   ISZ     14
CONECT      C2     3 C4   C1   H2  
CONECT      C4     3 C2   N1   H4  
CONECT      N1     2 C4   C5  
CONECT      C5     3 N1   C3   H5  
CONECT      C3     3 C5   C1   H3  
CONECT      C1     3 C2   C3   C6  
CONECT      C6     3 C1   O1   N2  
CONECT      O1     1 C6  
CONECT      N2     2 C6   N3  
CONECT      N3     1 N2  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
END
HET    ISZ             14
HETSYN     ISZ ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE;
HETSYN   2 ISZ LANIZID; NYDRAZID
HETNAM     ISZ 4-(DIAZENYLCARBONYL)PYRIDINE
FORMUL      ISZ    C6 H4 N3 O1

RESIDUE   ITA     38
CONECT      C1     3 C26  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   C7  
CONECT      C7     3 C6   C8   C17 
CONECT      C8     3 C7   O27  N9  
CONECT      N9     3 C8   C10  S14 
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C11    3 C10  O12  O13 
CONECT      O12    1 C11 
CONECT      O13    2 C11  H13 
CONECT      S14    4 N9   O15  O16  C17 
CONECT      O15    1 S14 
CONECT      O16    1 S14 
CONECT      C17    3 C7   S14  C18 
CONECT      C18    3 C17  C19  C26 
CONECT      C19    3 C18  O20  O25 
CONECT      O20    2 C19  C21 
CONECT      C21    4 O20  C22 1H21 2H21 
CONECT      C22    3 C21  O23  O24 
CONECT      O23    1 C22 
CONECT      O24    2 C22  H24 
CONECT      O25    1 C19 
CONECT      C26    3 C1   C18  H26 
CONECT      O27    1 C8  
xxCONECT      H24    1 O24 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H26    1 C26 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      H13    1 O13 
END
HET    ITA             38
HETSYN     ITA 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-
HETSYN   2 ITA D]ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER
HETNAM     ITA {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-
HETNAM   2 ITA OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID
FORMUL      ITA    C16 H11 N1 O9 S1

RESIDUE   ITB     32
CONECT      C1     3 C2   C10  C6  
CONECT      C10    3 C1   C14  C9  
CONECT      C14    3 C10  O19  N15 
CONECT      O19    1 C14 
CONECT      N15    3 C14  C20  S16 
CONECT      C20    4 N15  C21 1H20 2H20 
CONECT      C21    3 C20  O22  O23 
CONECT      O23    2 C21 HO23 
CONECT      O22    1 C21 
CONECT      S16    4 N15  O18  O17  C9  
CONECT      O18    1 S16 
CONECT      O17    1 S16 
CONECT      C9     3 C10  S16  C8  
CONECT      C8     3 C9   C7   C11 
CONECT      C11    3 C8   O13  O12 
CONECT      O13    1 C11 
CONECT      O12    2 C11 HO12 
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C1   C7   C5  
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     1H20    1 C20 
CONECT     2H20    1 C20 
xxCONECT     HO23    1 O23 
xxCONECT     HO12    1 O12 
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    ITB             32
HETSYN     ITB 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]
HETSYN   2 ITB ISOTHIAZOLE-4-CARBOXYLIC ACID
HETNAM     ITB 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]
HETNAM   2 ITB ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE
FORMUL      ITB    C14 H9 N1 O7 S1

RESIDUE   ITM     21
CONECT      C1     3 O1   O2   C2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   O7   H2  
CONECT      O7     2 C2  MG   
CONECT      C3     4 C2   C6   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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     MG      1 O7  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
END
HET    ITM             21
HETNAM     ITM ISOCITRIC ACID-MAGNESIUM COMPLEX
FORMUL      ITM    C6 H7 O7 MG1

RESIDUE   ITP     34
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   HO4 
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      P1     4 O1   OP1  OP2  OP3 
CONECT      OP1    2 P1   HP1 
CONECT      OP2    2 P1   HP2 
CONECT      OP3    1 P1  
CONECT      P3     4 O3   O10  O11  O12 
CONECT      O10    2 P3   H10 
CONECT      O11    1 P3  
CONECT      O12    2 P3   H12 
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      HO5    1 O5  
CONECT      H6     1 C6  
CONECT      HO6    1 O6  
xxCONECT      HP1    1 OP1 
xxCONECT      HP2    1 OP2 
xxCONECT      H10    1 O10 
xxCONECT      H12    1 O12 
END
HET    ITP             34
HETSYN     ITP INOSITOL 1,3-BISPHOSPHATE
HETNAM     ITP PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-
HETNAM   2 ITP PHOSPHONOOXY-CYCLOHEXYL) ESTER
FORMUL      ITP    C6 H14 O12 P2

RESIDUE   ITR     25
CONECT      N      2 CA   HN  
CONECT      CA     3 N    CB   C   
CONECT      CB     4 CA   CG  1HB  2HB  
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      HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     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 
xxCONECT      HXT    1 OXT 
END
HET    ITR             25
HETNAM     ITR IMINO-TRYPTOPHAN
FORMUL      ITR    C11 H10 N2 O2

RESIDUE   ITS     44
CONECT      C1     4 O1   C2   C6   H1  
CONECT      O1     2 C1   P1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   HO  
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   OP1  OP2  OP3 
CONECT      OP1    1 P1  
CONECT      OP2    2 P1   HO2 
CONECT      OP3    2 P1   HO3 
CONECT      P3     4 O3   O10  O11  O12 
CONECT      O10    1 P3  
CONECT      O11    2 P3   HOB 
CONECT      O12    2 P3   HOC 
CONECT      P4     4 O4   OP4  OP5  OP6 
CONECT      OP4    2 P4   HO4 
CONECT      OP5    2 P4   HO5 
CONECT      OP6    1 P4  
CONECT      P5     4 O5   OP7  OP8  OP9 
CONECT      OP7    2 P5   HO7 
CONECT      OP8    2 P5   HO8 
CONECT      OP9    1 P5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO     1 O2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO6    1 O6  
xxCONECT      HO2    1 OP2 
xxCONECT      HO3    1 OP3 
xxCONECT      HOB    1 O11 
xxCONECT      HOC    1 O12 
xxCONECT      HO4    1 OP4 
xxCONECT      HO5    1 OP5 
xxCONECT      HO7    1 OP7 
xxCONECT      HO8    1 OP8 
END
HET    ITS             44
HETNAM     ITS INOSITOL 1,3,4,5-TETRAKISPHOSPHATE
FORMUL      ITS    C6 H16 O18 P4

RESIDUE   ITT     46
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG   H2G 
CONECT      O3G    2 PG   H3G 
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB   H2B 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  O2*  H2* 
CONECT      O2*    2 C2*  H3  
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      C6     3 C5   O6   N1  
CONECT      O6     2 C6   HO6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      HO6    1 O6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
xxCONECT      H2G    1 O2G 
xxCONECT      H3G    1 O3G 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT      H2*    1 C2* 
CONECT      H3     1 O2* 
END
HET    ITT             46
HETSYN     ITT INOSINE TRIPHOSPHATE
HETNAM     ITT INOSINE 5'-TRIPHOSPHATE
FORMUL      ITT    C10 H15 N4 O14 P3

RESIDUE   ITU     14
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   S   1H2  2H2  
CONECT      S      2 C2   C3  
CONECT      C3     3 S    N1   N2  
CONECT      N1     3 C3  1HN1 2HN1 
CONECT      N2     2 C3   HN2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
END
HET    ITU             14
HETNAM     ITU ETHYLISOTHIOUREA
FORMUL      ITU    C3 H8 N2 S1

RESIDUE   IU      34
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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   I5  
CONECT      C6     3 N1   C5   H6  
CONECT      I5     1 C5  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT      H6     1 C6  
END
HET    IU              34
HETNAM     IU  5-IODOURIDINE-5'-MONOPHOSPHATE
FORMUL      IU     C9 H12 N2 O9 I1 P1

RESIDUE   IU5     68
CONECT      C1     4 C10  C2  1HC1 2HC1 
CONECT      C10    4 C1   C19  C5   C9  
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C13  C15  C8  1H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20 1H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      O1A    2 C7  1HOA 
CONECT      O1B    2 C3  1HOB 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C20    4 C17  C21  C22 1H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  O4   O4A 
CONECT      C3     4 O1B  C2   C4  1HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      O4     1 C24 
CONECT      O4A    2 C24 4HOA 
CONECT      C5     4 C10  C4   C6  1HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 O1A  C6   C8  1HC7 
CONECT      C8     4 C14  C7   C9  1HC8 
CONECT      C9     4 C10  C11  C8  1HC9 
CONECT     1HOB    1 O1B 
CONECT     1HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC5    1 C5  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1HC7    1 C7  
CONECT     1HOA    1 O1A 
CONECT     1HC9    1 C9  
CONECT     1HC8    1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     4HOA    1 O4A 
END
HET    IU5             68
HETNAM     IU5 ISO-URSODEOXYCHOLIC ACID
FORMUL      IU5    C24 H40 O4

RESIDUE   IU6     74
CONECT      C1     4 C10  C2  1HC1 2HC1 
CONECT      C10    4 C1   C19  C5   C9  
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C13  C15  C8  1H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20 1H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      O1A    2 C7  1HOA 
CONECT      O1B    2 C3  1HOB 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C20    4 C17  C21  C22 1H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  O4   O4A 
CONECT      C3     4 O1B  C2   C4  1HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      O4     1 C24 
CONECT      O4A    2 C24 4HOA 
CONECT      C5     4 C10  C4   C6  1HC5 
CONECT      C6     4 C5   C7  1HC6  C26 
CONECT      C26    4 C6  1H26 2H26  C25 
CONECT      C25    4 C26 1H25 2H25 3H25 
CONECT      C7     4 O1A  C6   C8  1HC7 
CONECT      C8     4 C14  C7   C9  1HC8 
CONECT      C9     4 C10  C11  C8  1HC9 
CONECT     1HOB    1 O1B 
CONECT     1HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC5    1 C5  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC6    1 C6  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1HC7    1 C7  
CONECT     1HOA    1 O1A 
CONECT     1HC9    1 C9  
CONECT     1HC8    1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     4HOA    1 O4A 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    IU6             74
HETNAM     IU6 6-ETHYL-ISO-URSODEOXYCHOLIC ACID
FORMUL      IU6    C26 H44 O4

RESIDUE   IUM      3
CONECT      U      2 O1   O2  
CONECT      O1     1 U   
CONECT      O2     1 U   
END
HET    IUM              3
HETNAM     IUM URANYL (VI) ION
FORMUL      IUM    O2 U1 2+

RESIDUE   IUR     12
CONECT      N1     3 C2   C6   H1  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   I5  
CONECT      C6     3 N1   C5   H6  
CONECT      I5     1 C5  
CONECT      H1     1 N1  
CONECT      H6     1 C6  
CONECT      H3     1 N3  
END
HET    IUR             12
HETNAM     IUR 5-IODOURACIL
FORMUL      IUR    C4 H3 N2 O2 I1

RESIDUE   IVA     17
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
END
HET    IVA             17
HETNAM     IVA ISOVALERIC ACID
FORMUL      IVA    C5 H10 O2

RESIDUE   IVS     81
CONECT      C57    4 O56  C76 1H57 2H57 
CONECT      O56    2 C57  C53 
CONECT      C53    3 O56  O75  C52 
CONECT      O75    1 C53 
CONECT      C52    4 C53  C51 1H52 2H52 
CONECT      C51    4 C52  O72  C23 1H51 
CONECT      O72    2 C51 HO72 
CONECT      C23    4 C51  C58  N22 1H23 
CONECT      C58    4 C23  C60 1H58 2H58 
CONECT      N22    3 C23  C21 1H22 
CONECT      C21    3 N22  O19  C20 
CONECT      O19    1 C21 
CONECT      C20    4 C21  N19  C38 1H20 
CONECT      N19    3 C20  C18 1H19 
CONECT      C18    3 N19  O36  C17 
CONECT      O36    1 C18 
CONECT      C17    4 C18  N16  C25 1H17 
CONECT      N16    3 C17  C12 1H16 
CONECT      C12    3 N16  O15  C10 
CONECT      O15    1 C12 
CONECT      C10    4 C12  C2  1H10 2H10 
CONECT      C2     4 C10  C6   C1  1HC2 
CONECT      C6     4 C2  1HC6 2HC6 3HC6 
CONECT      C76    4 C57 1H76 2H76 3H76 
CONECT      C60    4 C58  C67  C63 1H60 
CONECT      C67    4 C60 1H67 2H67 3H67 
CONECT      C63    4 C60 1H63 2H63 3H63 
CONECT      C38    4 C20  C40  C44 1H38 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      C44    4 C38 1H44 2H44 3H44 
CONECT      C25    4 C17  C27  C31 1H25 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C31    4 C25 1H31 2H31 3H31 
CONECT      C1     4 C2  1HC1 2HC1 3HC1 
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H16    1 N16 
CONECT     1H17    1 C17 
CONECT     1H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H19    1 N19 
CONECT     1H20    1 C20 
CONECT     1H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H22    1 N22 
CONECT     1H23    1 C23 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H60    1 C60 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     3H67    1 C67 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     3H63    1 C63 
CONECT     1H51    1 C51 
CONECT     HO72    1 O72 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H76    1 C76 
CONECT     2H76    1 C76 
CONECT     3H76    1 C76 
END
HET    IVS             81
HETNAM     IVS 3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL
HETNAM   2 IVS -BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC
HETNAM   3 IVS ACID ETHYL ESTER
FORMUL      IVS    C25 H47 N3 O6

RESIDUE   IWD     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   I5   C6  
CONECT      I5     1 C5  
CONECT      C6     3 N1   C5   H6  
CONECT      C7     4 N1   C8  1H7  2H7  
CONECT      C8     4 C7   N8   C9   H8  
CONECT      N8     3 C8  1H8  2H8  
CONECT      C9     3 C8   O91  O92 
CONECT      O91    1 C9  
CONECT      O92    2 C9  OH92 
CONECT      H3     1 N3  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H8     1 N8  
CONECT     2H8     1 N8  
CONECT     OH92    1 O92 
END
HET    IWD             23
HETSYN     IWD IODO-WILLARDIINE
HETNAM     IWD 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-
HETNAM   2 IWD 1-YL)-PROPIONIC ACID
FORMUL      IWD    C7 H8 N3 O4 I1

RESIDUE   IX1     50
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C8   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C2   C15  O12 
CONECT      O12    2 C7   N13 
CONECT      N13    2 O12  C14 
CONECT      C14    3 N13  C15  C16 
CONECT      C15    3 C7   C14  C9  
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  O13  O11 
CONECT      O11    1 C38 
CONECT      O13    2 C38  C39 
CONECT      C39    4 O13 1H39 2H39 3H39 
CONECT      O14    2 C36  H14 
CONECT      O3     2 C32  C40 
CONECT      C40    4 O3   C41 1H40 2H40 
CONECT      C41    3 C8   C40  H41 
CONECT      C9     4 C15  O4  1H9  2H9  
CONECT      O4     2 C9   HO4 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H14    1 O14 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H41    1 C41 
CONECT      H8     1 C8  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO4    1 O4  
xxCONECT      HO1    1 O1  
END
HET    IX1             50
HETNAM     IX1 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]
HETNAM   2 IX1 PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-
HETNAM   3 IX1 CARBOXYLIC ACID
FORMUL      IX1    C22 H19 N1 O8

RESIDUE   IXM     32
CONECT      C1     3 C2   C3   C11 
CONECT      C2     3 C1   C13  N24 
CONECT      C3     3 C1   N4   C5  
CONECT      N4     3 C3   C13  HN4 
CONECT      C5     3 C3   C7   HC5 
CONECT      C7     3 C5   C9   HC7 
CONECT      C9     3 C7   C11  HC9 
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  H21 
CONECT      C22    3 C18  C21  H22 
CONECT      O23    1 C15 
CONECT      N24    2 C2   O39 
CONECT      O39    2 N24  H39 
CONECT      H39    1 O39 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H19    1 C19 
CONECT      H16    1 N16 
CONECT      HN4    1 N4  
CONECT      HC5    1 C5  
CONECT      HC7    1 C7  
CONECT      HC9    1 C9  
CONECT      H11    1 C11 
END
HET    IXM             32
HETSYN     IXM INDIRUBIN-3'-MONOXIME
HETNAM     IXM (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME
FORMUL      IXM    C16 H11 N3 O2

RESIDUE   IYG     36
CONECT      CAN    4 CN  1HAN 2HAN 3HAN 
CONECT      CN     3 CAN  ON   N   
CONECT      ON     1 CN  
CONECT      N      3 CN   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   I1  
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE2    3 CD2  CZ   I2  
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   1OH 
CONECT      I1     1 CE1 
CONECT      I2     1 CE2 
CONECT      C      3 CA   O    NT  
CONECT      O      1 C   
CONECT      NT     3 C    CAT 1HT  
CONECT      CAT    4 NT   CT  1HAT 2HAT 
CONECT      CT     3 CAT  OT1  OT2 
CONECT      OT1    1 CT  
CONECT      OT2    2 CT   HXT 
CONECT      1OH    1 OH  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     3HAN    1 CAN 
CONECT     1HT     1 NT  
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
xxCONECT      HXT    1 OT2 
END
HET    IYG             36
HETNAM     IYG N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE
FORMUL      IYG    C13 H14 N2 O5 I2

RESIDUE   IYR     24
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CC  1HB  2HB  
CONECT      CC     3 CB   CD   CH  
CONECT      CD     3 CC   CE   HD  
CONECT      CE     3 CD   IE   CF  
CONECT      IE     1 CE  
CONECT      CF     3 CE   OF   CG  
CONECT      OF     2 CF   HF  
CONECT      CG     3 CF   CH   HG  
CONECT      CH     3 CC   CG   HH  
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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD     1 CD  
CONECT      HF     1 OF  
CONECT      HG     1 CG  
CONECT      HH     1 CH  
xxCONECT      HXT    1 OXT 
END
HET    IYR             24
HETNAM     IYR 3-IODO-TYROSINE
FORMUL      IYR    C9 H10 N1 O3 I1

RESIDUE   IYT     43
CONECT      CAN    4 CN  1HAN 2HAN 3HAN 
CONECT      CN     3 CAN  N    ON  
CONECT      ON     1 CN  
CONECT      N      3 CN   CA   HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CE1    3 CD1  CZ   I1  
CONECT      CD2    3 CG   HD2  CE2 
CONECT      CE2    3 CD2  I2   CZ  
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   HOH 
CONECT      I1     1 CE1 
CONECT      I2     1 CE2 
CONECT      C      3 CA   NT   O   
CONECT      O      1 C   
CONECT      NT     3 C    CAT  HNT 
CONECT      CAT    4 NT   CT   HAT  CBT 
CONECT      CBT    4 CAT  HBT  OGT  CGT 
CONECT      OGT    2 CBT  HGT 
CONECT      CGT    4 CBT 1HGT 2HGT 3HGT 
CONECT      CT     3 CAT  OX1  OX2 
CONECT      OX1    2 CT   HX1 
CONECT      OX2    1 CT  
xxCONECT      HX1    1 OX1 
CONECT      HAT    1 CAT 
CONECT      HNT    1 NT  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     3HAN    1 CAN 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HOH    1 OH  
CONECT      HD1    1 CD1 
CONECT      HBT    1 CBT 
CONECT      HGT    1 OGT 
CONECT     1HGT    1 CGT 
CONECT     2HGT    1 CGT 
CONECT     3HGT    1 CGT 
END
HET    IYT             43
HETSYN     IYT THREONINE DERIVATIVE
HETNAM     IYT N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE
FORMUL      IYT    C15 H18 N2 O6 I2

RESIDUE   IYZ     41
CONECT      CAJ    4 CAK  CAV 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  CAV 1HAK 2HAK 
CONECT      CAV    4 CAJ  CAK  CAL  HAV 
CONECT      CAL    4 CAV  NAO 1HAL 2HAL 
CONECT      NAO    3 CAL  CAS  HAO 
CONECT      CAS    3 NAO  CAF  NAN 
CONECT      CAF    3 CAS  CAG  HAF 
CONECT      CAG    3 CAF  CAU  HAG 
CONECT      NAN    2 CAS  NAW 
CONECT      NAW    3 NAN  CAU  CAT 
CONECT      CAU    3 CAG  NAW  NAM 
CONECT      NAM    2 CAU  CAH 
CONECT      CAH    3 NAM  CAT  HAH 
CONECT      CAT    3 NAW  CAH  CAR 
CONECT      CAR    3 CAT  CAI  CAE 
CONECT      CAI    3 CAR  CAQ  HAI 
CONECT      CAE    3 CAR  CAC  HAE 
CONECT      CAC    3 CAE  CAD  HAC 
CONECT      CAD    3 CAC  CAQ  HAD 
CONECT      CAQ    3 CAI  CAD  CAP 
CONECT      CAP    3 CAQ  CAA  OAB 
CONECT      CAA    4 CAP 1HAA 2HAA 3HAA 
CONECT      OAB    1 CAP 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT      HAV    1 CAV 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HAO    1 NAO 
CONECT      HAF    1 CAF 
CONECT      HAG    1 CAG 
CONECT      HAH    1 CAH 
CONECT      HAI    1 CAI 
CONECT      HAE    1 CAE 
CONECT      HAC    1 CAC 
CONECT      HAD    1 CAD 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
END
HET    IYZ             41
HETSYN     IYZ IMIDAZOPYRIDAZIN 1
HETNAM     IYZ 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]
HETNAM   2 IYZ PYRIDAZIN-3-YL}PHENYL)ETHANONE
FORMUL      IYZ    C18 H18 N4 O1

RESIDUE   IZA     39
CONECT      O0     1 C11 
CONECT      C11    3 O0   C10  N2  
CONECT      N2     3 C11  HN2  C12 
CONECT      C12    3 N2   H12  C13 
CONECT      C13    3 C12  H13  C9  
CONECT      C9     3 C13  C1   C10 
CONECT      C1     3 C9   N0   C0  
CONECT      C10    3 C11  C9   C8  
CONECT      C8     3 C10  C7   C3  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   F1  
CONECT      F1     1 C6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C8   C4   C0  
CONECT      C0     3 C1   C3   N1  
CONECT      N1     2 C0   C2  
CONECT      C2     3 N1   N0   C14 
CONECT      N0     3 C1   C2   HN0 
CONECT      C14    4 C2   C17  C16  C15 
CONECT      C17    4 C14 1H17 2H17 3H17 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      HN2    1 N2  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      HN0    1 N0  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    IZA             39
HETSYN     IZA 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-
HETSYN   2 IZA IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE
HETNAM     IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,
HETNAM   2 IZA 5-F]ISOQUINOLINE-7-ONE
FORMUL      IZA    C18 H16 N3 O1 F1

RESIDUE   IZB     67
CONECT      C1     4 C2   S5   C11  H1  
CONECT      C2     4 C1   C3  1H2C 2H2C 
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 1H21 2H21 
CONECT      C22    4 C21  N45  C25  H22 
CONECT      N45    3 C22  S1   H45 
CONECT      S1     4 N45  O1   O2   C8  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
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      C18    4 O3   C27 1H18 2H18 
CONECT      O3     2 C18  C24 
CONECT      C24    3 O3   C26  C7  
CONECT      C26    3 C24  N5   C10 
CONECT      N5     3 C26  C27  C20 
CONECT      C27    4 C18  N5  1H27 2H27 
CONECT      C7     3 C24  C8   H7  
CONECT      C8     3 S1   C7   C9  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C26  C9   H10 
CONECT      C20    4 N5  1H20 2H20 3H20 
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 N4  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H45    1 N45 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H6     1 C6  
CONECT      H11    1 N11 
CONECT      H5     1 C5  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H9     1 C9  
END
HET    IZB             67
HETNAM     IZB N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-
HETNAM   2 IZB DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-
HETNAM   3 IZB METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE
FORMUL      IZB    C27 H27 N5 O6 S2

RESIDUE   IZC     15
CONECT      O1     2 HO1  C7  
CONECT      O2     1 C7  
CONECT      N1     2 C2   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     4 N1   N3  1H2  2H2  
CONECT      C4     3 N3   C6   C5  
CONECT      C5     3 N1   C4   H5  
CONECT      C6     4 C4   C7  1H6  2H6  
CONECT      C7     3 O1   O2   C6  
CONECT      HO1    1 O1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H5     1 C5  
END
HET    IZC             15
HETSYN     IZC IMIDAZOLE-4-ACETIC ACID
HETNAM     IZC 2H-IMIDAZOL-4-YLACETIC ACID
FORMUL      IZC    C5 H6 N2 O2

RESIDUE   IZD     60
CONECT      C1     4 C2   S5   C11  H1  
CONECT      C2     4 C1   C3  1H2C 2H2C 
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 1H21 2H21 
CONECT      C22    4 C21  C25  N45  H22 
CONECT      C25    3 C22  O26  N27 
CONECT      O26    1 C25 
CONECT      N27    3 C25 1H27 2H27 
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  1H4C 2H4C 
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 1H71 2H71 3H71 
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 N4  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H27    1 N27 
CONECT     2H27    1 N27 
CONECT      H45    1 N45 
CONECT      H48    1 C48 
CONECT      H51    1 N51 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H6     1 C6  
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     3H71    1 C71 
END
HET    IZD             60
HETNAM     IZD ISOTHIAZOLIDINONE ANALOG
FORMUL      IZD    C23 H26 N4 O6 S1

RESIDUE   IZE     52
CONECT      C1     4 C2   S5   C11  H1  
CONECT      C2     4 C1   C3  1H2C 2H2C 
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 1H21 2H21 
CONECT      C22    4 C21  N45  C25  H22 
CONECT      N45    3 C22  C7   H45 
CONECT      C17    3 C19  C6   C28 
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    2 C23  C25 
CONECT      C25    3 C22  N11  N13 
CONECT      N13    3 C4   C25  HA  
CONECT      C28    4 C17  F1   F3   F2  
CONECT      F1     1 C28 
CONECT      F3     1 C28 
CONECT      F2     1 C28 
CONECT      C7     3 N45  C8   O1  
CONECT      C8     4 C7   F4   F6   F5  
CONECT      O1     1 C7  
CONECT      F4     1 C8  
CONECT      F6     1 C8  
CONECT      F5     1 C8  
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 N4  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H45    1 N45 
CONECT      H19    1 C19 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HA     1 N13 
END
HET    IZE             52
HETNAM     IZE N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-
HETNAM   2 IZE YL]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-
HETNAM   3 IZE YL]ETHYL}-2,2,2-TRIFLUOROACETAMIDE
FORMUL      IZE    C21 H16 N4 O4 F6 S1

RESIDUE   IZF     81
CONECT      C1     4 C2   S5   C11  H1  
CONECT      C2     4 C1   C3  1H2C 2H2C 
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 CL1  
CONECT      C21    4 C14  C22 1H21 2H21 
CONECT      C22    4 C21  N45  C25  H22 
CONECT      N45    3 C22  S1   H45 
CONECT      S1     4 N45  O1   O2   C8  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      C23    4 N11  C18 1H23 2H23 
CONECT      N11    3 C23  C25  H11 
CONECT      C25    3 C22  N11  O3  
CONECT      C24    3 C26  C7   H24 
CONECT      C26    3 C24  C10  H26 
CONECT      C7     3 C24  C8   H7  
CONECT      C8     3 S1   C7   C9  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C26  C9   H10 
CONECT      C27    4 C18  C4  1H27 2H27 
CONECT      C18    4 C23  C27 1H18 2H18 
CONECT      O3     1 C25 
CONECT     CL1     1 C16 
CONECT      C4     4 C27  C5  1H4C 2H4C 
CONECT      C5     4 C4   O5  1H5C 2H5C 
CONECT      C32    3 C33  C37  O5  
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  1H39 2H39 3H39 
CONECT      O14    2 C36  H14 
CONECT      O5     2 C5   C32 
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 N4  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H45    1 N45 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H11    1 N11 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H14    1 O14 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
END
HET    IZF             81
HETNAM     IZF METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-
HETNAM   2 IZF OXOISOTHIAZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-
HETNAM   3 IZF PHENYLALANYL}AMINO)PENTYL]OXY}-6-HYDROXYBENZOATE
FORMUL      IZF    C31 H34 N3 O10 CL1 S2

RESIDUE   J01     23
CONECT      O2     1 C5  
CONECT      C5     3 O2   C4   N1  
CONECT      C4     4 C5   C3  1H4C 2H4C 
CONECT      C3     4 C4   N1   O1   H3  
CONECT      N1     3 C5   C3   C2  
CONECT      O1     2 C3   C1  
CONECT      C1     3 O1   C2   C6  
CONECT      C2     4 N1   C1   C8   H2  
CONECT      C8     3 C2   O5   O4  
CONECT      O5     1 C8  
CONECT      O4     2 C8   H4  
CONECT      C6     3 C1   C7   H6  
CONECT      C7     4 C6   O3  1H7C 2H7C 
CONECT      O3     2 C7   HA  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
xxCONECT      H4     1 O4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      HA     1 O3  
END
HET    J01             23
HETSYN     J01 CLAVULANIC ACID
HETNAM     J01 (2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-
HETNAM   2 J01 AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
FORMUL      J01    C8 H9 N1 O5

RESIDUE   J07     51
CONECT      C01    4 C02 1H01 2H01 3H01 
CONECT      C02    4 C01  N03 1H02 2H02 
CONECT      N03    3 C02  C04 HN03 
CONECT      C04    3 N03  O05  N06 
CONECT      O05    1 C04 
CONECT      N06    3 C04  C07  C11 
CONECT      C07    4 N06  C08 1H07 2H07 
CONECT      C08    4 C07  C09 1H08 2H08 
CONECT      C09    4 C08  C10  N12  H09 
CONECT      C10    4 C09  C11 1H10 2H10 
CONECT      C11    4 N06  C10 1H11 2H11 
CONECT      N12    3 C09  C13 HN12 
CONECT      C13    3 N12  N14  N18 
CONECT      N14    2 C13  C15 
CONECT      C15    3 N14  C20  C16 
CONECT      C16    3 C15  C17 CL1  
CONECT      C17    3 C16  N18  H17 
CONECT      N18    2 C13  C17 
CONECT     CL1     1 C16 
CONECT      C20    3 C15  C21  C28 
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  N27 
CONECT      N27    3 C26  C28 HN27 
CONECT      C28    3 C20  N27  H28 
CONECT     1H01    1 C01 
CONECT     2H01    1 C01 
CONECT     3H01    1 C01 
CONECT     1H02    1 C02 
CONECT     2H02    1 C02 
CONECT     HN03    1 N03 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT      H09    1 C09 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     HN12    1 N12 
CONECT      H17    1 C17 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     HN27    1 N27 
CONECT      H28    1 C28 
END
HET    J07             51
HETNAM     J07 4-{[5-CHLORO-4-(1H-INDOL-3-YL)PYRIMIDIN-2-YL]AMINO}-N-
HETNAM   2 J07 ETHYLPIPERIDINE-1-CARBOXAMIDE
FORMUL      J07    C20 H23 N6 O1 CL1

RESIDUE   J12     86
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   C10  N40 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  C13 
CONECT      C12    3 C7   C11  H12 
CONECT      C13    3 C11  O17  N18 
CONECT      O17    1 C13 
CONECT      N18    3 C13  C19  H18 
CONECT      C19    4 N18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  N22 1H21 2H21 
CONECT      N22    3 C21  C23  C27 
CONECT      C23    4 N22  C24 1H23 2H23 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      N25    3 C24  C26  C28 
CONECT      C26    4 N25  C27 1H26 2H26 
CONECT      C27    4 N22  C26 1H27 2H27 
CONECT      C28    4 N25  C35 1H28 2H28 
CONECT      C35    4 C28  C36 1H35 2H35 
CONECT      C36    4 C35  N37 1H36 2H36 
CONECT      N37    3 C36 1H37 2H37 
CONECT      N40    3 C9   C41  H40 
CONECT      C41    3 N40  O44  C42 
CONECT      O44    1 C41 
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  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O5     2 C1   C5  
CONECT      S      2 C43  C46 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    3 S    C42  C44 
CONECT      C44    3 C43  C45  H44 
CONECT      C45    3 C44  C46  H45 
CONECT      C46    3 S    C45  H46 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
CONECT      H40    1 N40 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
END
HET    J12             86
HETNAM     J12 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-
HETNAM   2 J12 THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-
HETNAM   3 J12 HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
FORMUL      J12    C29 H43 N5 O8 S1

RESIDUE   J15     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 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  N22 1H21 2H21 
CONECT      N22    3 C21  C23  C27 
CONECT      C23    4 N22  C24 1H23 2H23 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      N25    3 C24  C28  C26 
CONECT      C28    4 N25  C35 1H28 2H28 
CONECT      C35    4 C28  C36 1H35 2H35 
CONECT      C36    4 C35  N37 1H36 2H36 
CONECT      N37    3 C36 1H37 2H37 
CONECT      C26    4 N25  C27 1H26 2H26 
CONECT      C27    4 N22  C26 1H27 2H27 
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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
END
HET    J15             74
HETNAM     J15 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-
HETNAM   2 J15 NITRO-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE
FORMUL      J15    C23 H37 N5 O9

RESIDUE   J60     56
CONECT      CBA    4 CAZ 1HBA 2HBA 3HBA 
CONECT      CAZ    4 CBA  NAX 1HAZ 2HAZ 
CONECT      NAX    3 CAZ  CAY  CAW 
CONECT      CAY    4 NAX  CBB 1HAY 2HAY 
CONECT      CBB    4 CAY 1HBB 2HBB 3HBB 
CONECT      CAW    4 NAX  CAV 1HAW 2HAW 
CONECT      CAV    4 CAW  NAU 1HAV 2HAV 
CONECT      NAU    3 CAV  CAS  HAU 
CONECT      CAS    3 NAU  OAT  CAN 
CONECT      OAT    1 CAS 
CONECT      CAN    3 CAS  CAM  CAO 
CONECT      CAM    3 CAN  CAQ  CAL 
CONECT      CAQ    4 CAM 1HAQ 2HAQ 3HAQ 
CONECT      CAO    3 CAN  CAR  NAP 
CONECT      CAR    4 CAO 1HAR 2HAR 3HAR 
CONECT      NAP    3 CAO  CAL  HAP 
CONECT      CAL    3 CAM  NAP  CAK 
CONECT      CAK    3 CAL  CAG  HAK 
CONECT      CAG    3 CAK  CAE  CAI 
CONECT      CAE    3 CAG  CAD  CAF 
CONECT      CAD    3 CAE  CAA  HAD 
CONECT      CAA    3 CAD CL    CAB 
CONECT     CL      1 CAA 
CONECT      CAB    3 CAA  CAC  HAB 
CONECT      CAC    3 CAB  CAF  HAC 
CONECT      CAF    3 CAE  CAC  NAH 
CONECT      NAH    3 CAF  CAI  HAH 
CONECT      CAI    3 CAG  NAH  OAJ 
CONECT      OAJ    1 CAI 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     3HBA    1 CBA 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT      HAU    1 NAU 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     3HAQ    1 CAQ 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     3HAR    1 CAR 
CONECT      HAP    1 NAP 
CONECT      HAK    1 CAK 
CONECT      HAD    1 CAD 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT      HAH    1 NAH 
END
HET    J60             56
HETNAM     J60 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)
HETNAM   2 J60 METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-
HETNAM   3 J60 PYRROLE-3-CARBOXAMIDE
FORMUL      J60    C22 H27 N4 O2 CL1

RESIDUE   J77     54
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C3   N3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N4   N6  
CONECT      N4     2 C5   N3  
CONECT      N3     2 C2   N4  
CONECT      N6     3 C5   C7   C11 
CONECT      C7     4 N6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  C12  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 N6   C10 1H11 2H11 
CONECT      C12    4 C9   C13 1H12 2H12 
CONECT      C13    4 C12  O14 1H13 2H13 
CONECT      O14    2 C13  C15 
CONECT      C15    3 O14  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  O22  O23 
CONECT      O22    1 C21 
CONECT      O23    2 C21  C24 
CONECT      C24    4 O23  C25 1H24 2H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    J77             54
HETSYN     J77 R77975
HETNAM     J77 (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)
HETNAM   2 J77 ETHYLACETATE
FORMUL      J77    C21 H27 N3 O3

RESIDUE   J78     57
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C3   N3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N4   N6  
CONECT      N4     2 C5   N3  
CONECT      N3     2 C2   N4  
CONECT      N6     3 C5   C7   C11 
CONECT      C7     4 N6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  C12  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 N6   C10 1H11 2H11 
CONECT      C12    4 C9   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  O15 1H14 2H14 
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  C22 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C16  C20  H21 
CONECT      C22    3 C19  O23  O24 
CONECT      O23    1 C22 
CONECT      O24    2 C22  C25 
CONECT      C25    4 O24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    J78             57
HETSYN     J78 R78206
HETNAM     J78 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)
HETNAM   2 J78 ETHYLACETATE
FORMUL      J78    C22 H29 N3 O3

RESIDUE   J80     60
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C3   N3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N4   N6  
CONECT      N4     2 C5   N3  
CONECT      N3     2 C2   N4  
CONECT      N6     3 C5   C7   C11 
CONECT      C7     4 N6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  C12  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 N6   C10 1H11 2H11 
CONECT      C12    4 C9   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  C17 
CONECT      C17    3 O16  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    3 C20  O24  O25 
CONECT      O24    1 C23 
CONECT      O25    2 C23  C26 
CONECT      C26    4 O25  C27 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    J80             60
HETSYN     J80 R80633
HETNAM     J80 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)
HETNAM   2 J80 ETHYLACETATE
FORMUL      J80    C23 H31 N3 O3

RESIDUE   JAN     56
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      N1     3 C1   C2   C4  
CONECT      C2     3 N1   N2   H2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   C4   H3  
CONECT      C4     3 N1   C3   C5  
CONECT      C5     4 C4   N3   C6   C12 
CONECT      C6     3 C5   C7   C11 
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8  CL1   C10 
CONECT     CL1     1 C9  
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C6   C10  H11 
CONECT      N3     3 C5  1HN3 2HN3 
CONECT      C12    3 C5   C15  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C21  C17 
CONECT      C15    3 C12  H15  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C14  C16  N4  
CONECT      N4     3 C17  C19  C18 
CONECT      C18    4 N4  1H18 2H18 3H18 
CONECT      C19    3 N4   O1   C20 
CONECT      O1     1 C19 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C14  C20  C22 
CONECT      C22    3 C21  C27  C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25 CL2  
CONECT     CL2     1 C24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C22  C26  H27 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H23    1 C23 
CONECT      H13    1 C13 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    JAN             56
HETSYN     JAN R115777; TIPIFARNIB
HETNAM     JAN 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-
HETNAM   2 JAN YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-
HETNAM   3 JAN ONE
FORMUL      JAN    C27 H22 N4 O1 CL2

RESIDUE   JAS    123
CONECT      O13    1 C40 
CONECT      C40    4 O13  N4  1H40 2H40 
CONECT      N4     3 C40  C35  C41 
CONECT      C41    4 N4  1H41 2H41 3H41 
CONECT      C35    3 N4   C34  H35 
CONECT      C34    3 C35  C33  H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  O12  C31  H32 
CONECT      O12    2 C32  C42 
CONECT      C42    4 O12 1H42 2H42 3H42 
CONECT      C31    4 C32  C39  C30  H31 
CONECT      C39    4 C31 1H39 2H39 3H39 
CONECT      C30    3 C31  O11  C29 
CONECT      O11    1 C30 
CONECT      C29    4 C30  C28 1H29 2H29 
CONECT      C28    4 C29  C27 1H28 2H28 
CONECT      C27    4 C28  C38  C26  H27 
CONECT      C38    4 C27 1H38 2H38 3H38 
CONECT      C26    4 C27  C25  O10  H26 
CONECT      O10    2 C26  C43 
CONECT      C43    4 O10 1H43 2H43 3H43 
CONECT      C25    4 C26  C24 1H25 2H25 
CONECT      C24    4 C25  O2   C23  H24 
CONECT      O2     2 C24  C1  
CONECT      C1     3 O2   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     1 C3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   O4   C6   H5  
CONECT      O4     2 C5   HO4 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C23    4 C24  C22  C37  H23 
CONECT      C37    4 C23 1H37 2H37 3H37 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 C22  C20 1H21 2H21 
CONECT      C20    3 C21  C19  H20 
CONECT      C19    3 C20  C18  H19 
CONECT      C18    3 C19  O9   N3  
CONECT      O9     2 C18  C17 
CONECT      C17    3 O9   C16  H17 
CONECT      N3     2 C18  C16 
CONECT      C16    3 C17  N3   C15 
CONECT      C15    3 C16  O8   N2  
CONECT      N2     2 C15  C13 
CONECT      O8     2 C15  C14 
CONECT      C14    3 O8   C13  H14 
CONECT      C13    3 N2   C14  C12 
CONECT      C12    3 C13  O7   N1  
CONECT      N1     2 C12  C10 
CONECT      O7     2 C12  C11 
CONECT      C11    3 O7   C10  H11 
CONECT      C10    3 N1   C11  C9  
CONECT      C9     4 C10  C8   O6   H9  
CONECT      O6     2 C9   C44 
CONECT      C44    4 O6  1H44 2H44 3H44 
CONECT      C8     4 C9   C7   C36  H8  
CONECT      C36    4 C8  1H36 2H36 3H36 
CONECT      C7     3 C6   C8   O5  
CONECT      O5     1 C7  
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H31    1 C31 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H27    1 C27 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO4    1 O4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H9     1 C9  
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
END
HET    JAS            123
HETNAM     JAS JASPISAMIDE A
FORMUL      JAS    C44 H62 N4 O13

RESIDUE   JCB     32
CONECT      C1     3 HB   C3   C10 
CONECT      C3     3 C1   HC   C5  
CONECT      C5     3 C3   H5   C7  
CONECT      C7     3 C5   H4   C9  
CONECT      C9     3 C7   C10  C15 
CONECT      C10    3 C1   C9   N11 
CONECT      N11    3 C10  S6   C13 
CONECT      C13    3 N11  C15  HA  
CONECT      C15    3 C9   C13  H1  
CONECT      O21    1 S6  
CONECT      O24    1 S6  
CONECT      C25    4 H2   H10  H11  C28 
CONECT      C28    3 C25  C37  C29 
CONECT      S6     4 N11  O21  O24  C33 
CONECT      C29    3 C28  H29  C31 
CONECT      C31    3 C29  H13  C33 
CONECT      C33    3 S6   C31  C35 
CONECT      C35    3 C33  H3   C37 
CONECT      C37    3 C28  C35  H37 
CONECT      H1     1 C15 
CONECT      H2     1 C25 
CONECT      H3     1 C35 
CONECT      H4     1 C7  
CONECT      H5     1 C5  
CONECT      H10    1 C25 
CONECT      H11    1 C25 
CONECT      H13    1 C31 
CONECT      HA     1 C13 
CONECT      HB     1 C1  
CONECT      H29    1 C29 
CONECT      H37    1 C37 
CONECT      HC     1 C3  
END
HET    JCB             32
HETNAM     JCB N-(P-TOLUENESULFONYL)-INDOLE
FORMUL      JCB    C15 H13 N1 O2 S1

RESIDUE   JCL     30
CONECT      N3     3 C4   C2   H3  
CONECT      N1     3 C6   C2   H1  
CONECT      C6     3 N1  CL    C5  
CONECT     CL      1 C6  
CONECT      C5     3 C6   C7   C4  
CONECT      C7     4 C5   C8  1H7C 2H7C 
CONECT      C2     3 N3   N1   O1  
CONECT      C4     3 N3   C5   O2  
CONECT      O1     1 C2  
CONECT      O2     1 C4  
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   O27 1H10 2H10 
CONECT      O27    2 C10  P   
CONECT      P      4 O27  O1P  O2P  O3P 
CONECT      O1P    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      O3P    1 P   
CONECT      H1     1 N1  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H3     1 N3  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
END
HET    JCL             30
HETNAM     JCL 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-
HETNAM   2 JCL YL) BUTYL PHOSPHATE
FORMUL      JCL    C8 H12 N2 O6 CL1 P1

RESIDUE   JE2     78
CONECT      C1     3 O2   C3   C7  
CONECT      O2     2 C1   HO2 
CONECT      C3     3 C1   C4   HC3 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C5   C7   C9  
CONECT      C7     3 C1   C6   C8  
CONECT      C8     4 C7  1HC8 2HC8 3HC8 
CONECT      C9     3 C6   O10  N11 
CONECT      O10    1 C9  
CONECT      N11    3 C9   C12  H11 
CONECT      C12    4 N11  C13  C20  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
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  H21 
CONECT      C22    3 C20  O23  N24 
CONECT      O23    1 C22 
CONECT      N24    3 C22  C25  C30 
CONECT      C25    4 N24  S26 1H25 2H25 
CONECT      S26    2 C25  C27 
CONECT      C27    4 S26  C28  C29  C30 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      C30    4 N24  C27  C31  H30 
CONECT      C31    3 C30  O32  N33 
CONECT      O32    1 C31 
CONECT      N33    3 C31  C34  H33 
CONECT      C34    4 N33  C35 1H34 2H34 
CONECT      C35    3 C34  C36  C40 
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 C35  C39  H40 
CONECT      C41    4 C36 1H41 2H41 3H41 
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    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     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H30    1 C30 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H33    1 N33 
CONECT      H21    1 O21 
CONECT      H11    1 N11 
CONECT      HO2    1 O2  
END
HET    JE2             78
HETSYN     JE2 JE-2147, AG1776, KNI-764
HETNAM     JE2 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-
HETNAM   2 JE2 HYDROXY-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-
HETNAM   3 JE2 DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE
FORMUL      JE2    C32 H37 N3 O5 S1

RESIDUE   JEF    107
CONECT      C38    4 O12 1H38 2H38 3H38 
CONECT      O12    2 C38  C37 
CONECT      C37    4 O12  C36 1H37 2H37 
CONECT      C36    4 C37  O11 1H36 2H36 
CONECT      O11    2 C36  C35 
CONECT      C35    4 O11  C33 1H35 2H35 
CONECT      C33    4 C35  C34  C32  H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C32    4 C33  O10 1H32 2H32 
CONECT      O10    2 C32  C19 
CONECT      C19    4 O10  C40  C20  H19 
CONECT      C40    4 C19 1H40 2H40 3H40 
CONECT      C20    4 C19  O   1H20 2H20 
CONECT      O      2 C20  C   
CONECT      C      4 O    C18  C17  H   
CONECT      C18    4 C   1H18 2H18 3H18 
CONECT      C17    4 C    OH  1H17 2H17 
CONECT      OH     2 C17  C2  
CONECT      C2     4 OH   C1   C3   H2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C3     4 C2   O2  1H3  2H3  
CONECT      O2     2 C3   C5  
CONECT      C5     4 O2   C6   C4   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C4     4 C5   O3  1H4  2H4  
CONECT      O3     2 C4   C7  
CONECT      C7     4 O3   C9   C8   H7  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C8     4 C7   O4  1H8  2H8  
CONECT      O4     2 C8   C11 
CONECT      C11    4 O4   C12  C10  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C10    4 C11  O5  1H10 2H10 
CONECT      O5     2 C10  C13 
CONECT      C13    4 O5   C15  C14  H13 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C14    4 C13  O6  1H14 2H14 
CONECT      O6     2 C14  C16 
CONECT      C16    4 O6   C30 1H16 2H16 
CONECT      C30    4 C16  C31  N1   H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      N1     3 C30 1HN1 2HN1 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H19    1 C19 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H      1 C   
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    JEF            107
HETSYN     JEF JEFFAMINE
HETNAM     JEF O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE
HETNAM   2 JEF GLYCOL 500)
FORMUL      JEF    C31 H65 N1 O10

RESIDUE   JEN     41
CONECT      C1     4 O2  1H1  2H1  3H1  
CONECT      O2     2 C1   C3  
CONECT      C3     3 O2   N4   C8  
CONECT      N4     2 C3   N5  
CONECT      N5     2 N4   C6  
CONECT      C6     3 N5   C7   N9  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C3   C7   H8  
CONECT      N9     3 C6   C10  C14 
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      N12    3 C11  C13  C15 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C14    4 N9   C13 1H14 2H14 
CONECT      C15    3 N12  C16  C20 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  C21 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C15  C19  H20 
CONECT      C21    4 C17 1H21 2H21 3H21 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    JEN             41
HETNAM     JEN 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]
HETNAM   2 JEN PYRIDAZINE
FORMUL      JEN    C16 H20 N4 O1

RESIDUE   JH0    159
CONECT      O4     1 C   
CONECT      C      3 O4   N    C12 
CONECT      C12    4 C    C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      N      3 C    ON1  C1  
CONECT      ON1    2 N    HN1 
CONECT      C1     4 N    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N2   C6   H5  
CONECT      N2     3 C5   C11  HN2 
CONECT      C11    3 N2   O3   C39 
CONECT      O3     1 C11 
CONECT      C39    4 C11  N4   C37  H39 
CONECT      N4     2 C39  C38 
CONECT      C38    3 N4   O6   C45 
CONECT      O6     2 C38  C37 
CONECT      C37    4 C39  O6  1H37 2H37 
CONECT      C45    3 C38  C44  C40 
CONECT      C44    3 C45  C43  H44 
CONECT      C43    3 C44  C42  H43 
CONECT      C42    3 C43  C41  H42 
CONECT      C41    3 C42  C40  H41 
CONECT      C40    3 C45  C41  O7  
CONECT      O7     2 C40  HO7 
CONECT      C6     3 C5   O    O1  
CONECT      O      1 C6  
CONECT      O1     2 C6   C7  
CONECT      C7     4 O1   C9   C8   H7  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C8     4 C7   C10 1H8  2H8  
CONECT      C10    3 C8   O2   N1  
CONECT      O2     1 C10 
CONECT      N1     3 C10  C35  H1  
CONECT      C35    4 N1   C36  C34  H35 
CONECT      C36    3 C35  O5   N3  
CONECT      O5     1 C36 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    4 C32  N3  1H31 2H31 
CONECT      N3     3 C36  C31  ON2 
CONECT      ON2    2 N3  SI70 
CONECT     SI70    4 ON2  C46  C47  C27 
CONECT      C27    4SI70  C28  C29  C30 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      C30    4 C27 1H30 2H30 3H30 
CONECT      C46    3SI70  C52  C51 
CONECT      C47    3SI70  C57  C53 
CONECT      C48    3 C52  C49  H48 
CONECT      C49    3 C48  C50  H49 
CONECT      C50    3 C49  C51  H50 
CONECT      C51    3 C46  C50  H51 
CONECT      C52    3 C46  C48  H52 
CONECT      C53    3 C47  C54  H53 
CONECT      C54    3 C53  C55  H54 
CONECT      C55    3 C54  C56  H55 
CONECT      C56    3 C55  C57  H56 
CONECT      C57    3 C47  C56  H57 
CONECT      HN1    1 ON1 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN2    1 N2  
CONECT      H39    1 C39 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H44    1 C44 
CONECT      H43    1 C43 
CONECT      H42    1 C42 
CONECT      H41    1 C41 
CONECT      HO7    1 O7  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H1     1 N1  
CONECT      H35    1 C35 
CONECT      H52    1 C52 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
CONECT      H50    1 C50 
CONECT      H51    1 C51 
CONECT      H57    1 C57 
CONECT      H56    1 C56 
CONECT      H55    1 C55 
CONECT      H54    1 C54 
CONECT      H53    1 C53 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    JH0            159
HETNAM     JH0 6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-
HETNAM   2 JH0 PHENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-
HETNAM   3 JH0 HEXANOIC ACID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-
HETNAM   4 JH0 SILANYLOXY)-2-OXO-AZEPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-
HETNAM   5 JH0 ETHYL ESTER
FORMUL      JH0    C58 H85 N5 O10 SI1

RESIDUE   JIN     44
CONECT      C10    3 C01  C09  H10 
CONECT      C12    3 C09  N11  O14 
CONECT      C13    4 N11 1H13 2H13 3H13 
CONECT      C15    3 C16  C20  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C19    3 C18  C09  C20 
CONECT      C20    3 C15  C19 CL5  
CONECT      C27    3 C28  N08  C26 
CONECT      C30    3 C29  F35  C31 
CONECT      C31    3 C30  C26  H31 
CONECT      C34    4 C29 1H34 2H34 3H34 
CONECT      F35    1 C30 
CONECT      C29    3 C30  C34  C28 
CONECT      C28    3 C27  C29  H28 
CONECT      C26    3 C27  C31  H26 
CONECT      N08    3 C27  C04 HN08 
CONECT      C04    3 N08  N03  N05 
CONECT      N03    2 C04  C02 
CONECT      C02    3 N03  C01  H02 
CONECT      N05    2 C04  C06 
CONECT      C06    3 N05  C01  N11 
CONECT      N11    3 C12  C13  C06 
CONECT      O14    1 C12 
CONECT      C09    3 C10  C12  C19 
CONECT      C01    3 C10  C02  C06 
CONECT      C18    3 C19 CL4   C17 
CONECT      C17    3 C16  C18  H17 
CONECT     CL4     1 C18 
CONECT     CL5     1 C20 
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H31    1 C31 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H28    1 C28 
CONECT      H26    1 C26 
CONECT     HN08    1 N08 
CONECT      H02    1 C02 
CONECT      H17    1 C17 
END
HET    JIN             44
HETSYN     JIN PD180970
HETNAM     JIN 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)
HETNAM   2 JIN AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
FORMUL      JIN    C21 H15 N4 O1 F1 CL2

RESIDUE   JM1     43
CONECT      F29    1 C20 
CONECT      C20    3 F29  C19  C21 
CONECT      C21    3 C20  C29  H21 
CONECT      C29    3 C21  C12  C4  
CONECT      C4     3 C29  C3   C8  
CONECT      C8     3 C4   O9   N7  
CONECT      O9     1 C8  
CONECT      N7     3 C8   C5   HN7 
CONECT      C5     3 N7   C3   O6  
CONECT      O6     1 C5  
CONECT      C19    3 C20  N18  H19 
CONECT      N18    3 C19 RU12  C12 
CONECT     RU12    8 N18  C15  C14  C16  C13  C17  C11  N22 
CONECT      C11    2RU12  O10 
CONECT      O10    1 C11 
CONECT      C17    4RU12  C16  C13  H17 
CONECT      C16    4RU12  C17  C15  H16 
CONECT      C15    4RU12  C16  C14  H15 
CONECT      C14    4RU12  C15  C13  H14 
CONECT      C13    4RU12  C17  C14  H13 
CONECT      N22    3RU12  C31  C23 
CONECT      C31    3 N22  C12  C30 
CONECT      C12    3 C29  N18  C31 
CONECT      C30    3 C31  C24  C3  
CONECT      C3     3 C4   C5   C30 
CONECT      C24    3 C30  C23  C25 
CONECT      C23    3 N22  C24  C28 
CONECT      C28    3 C23  C27  H28 
CONECT      C27    3 C28  C26  H27 
CONECT      C26    3 C27  C25  H26 
CONECT      C25    3 C24  C26  H25 
CONECT      H21    1 C21 
CONECT      HN7    1 N7  
CONECT      H19    1 C19 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
END
HET    JM1             43
HETNAM     JM1 FLOURINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO)
HETNAM   2 JM1 COMPLEX
FORMUL      JM1    C23 H12 N3 O3 F1 RU1

RESIDUE   JNH     49
CONECT      N1     3 C1   C4   C5  
CONECT      C1     4 N1   C2   C20  H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 N1   C3  1H4  2H4  
CONECT      C5     3 N1   C6   O1  
CONECT      C6     4 C5   N2   C7   H6  
CONECT      O1     1 C5  
CONECT      N2     3 C6  1HN2 2HN2 
CONECT      C7     4 C6   C11 1H7  2H7  
CONECT      C8     3 C13  C9   C17 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C7   C10  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C8   C12  H13 
CONECT      C14    3 C19  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C8   C16  C18 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C14  C18  H19 
CONECT      C20    4 C1   N3  1H20 2H20 
CONECT      N3     3 C20 1HN3 2HN3 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H14    1 C14 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    JNH             49
HETNAM     JNH 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-
HETNAM   2 JNH 2-(S)-CARBONITRILE
FORMUL      JNH    C20 H25 N3 O1

RESIDUE   JNK     56
CONECT      C1     3 C2   C3   C4  
CONECT      C2     3 C1   C5   C6  
CONECT      C3     3 C1   C7   H3  
CONECT      C4     3 C1   C8   H4  
CONECT      C5     3 C2   C9   H5  
CONECT      C6     3 C2   C10  H6  
CONECT      C7     3 C3   N11  N12 
CONECT      C8     3 C4   N12  H8  
CONECT      C9     3 C5   N13  N14 
CONECT      C10    3 C6   N14  H10 
CONECT      N11    3 C7   C15  H11 
CONECT      N12    2 C7   C8  
CONECT      N13    3 C9   C16  H13 
CONECT      N14    2 C9   C10 
CONECT      C15    3 N11  C18  C17 
CONECT      C16    3 N13  C19  O20 
CONECT      C17    3 C15  C21  H17 
CONECT      C18    3 C15  C22  H18 
CONECT      C19    4 C16  C24  C23  H19 
CONECT      O20    1 C16 
CONECT      C21    3 C17  C25  H21 
CONECT      C22    3 C18  C25  H22 
CONECT      C23    4 C19  C26 1H23 2H23 
CONECT      C24    4 C19  C27 1H24 2H24 
CONECT      C25    3 C21  C22  F31 
CONECT      C26    4 C23  C28 1H26 2H26 
CONECT      C27    4 C24  C28 1H27 2H27 
CONECT      C28    4 C26  C27  O29  H28 
CONECT      O29    2 C28  C30 
CONECT      C30    4 O29 1H30 2H30 3H30 
CONECT      F31    1 C25 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 N11 
CONECT      H13    1 N13 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    JNK             56
HETSYN     JNK 4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-
HETSYN   2 JNK PHENYLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE
HETNAM     JNK N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-
HETNAM   2 JNK METHOXYCYCLOHEXANECARBOXAMIDE
FORMUL      JNK    C24 H25 N4 O2 F1

RESIDUE   JP1     41
CONECT      C2     3 C3   C1   O9  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6  CL27 
CONECT      C10    3 O9   C15  C11 
CONECT      C11    3 C10  C12 CL16 
CONECT      C12    3 C11  C13  H12 
CONECT      C15    3 C10  C14  H15 
CONECT      C19    3 N17  O20  N21 
CONECT      C23    4 C22  O24 1H23 2H23 
CONECT      C25    4 O24  C26 1H25 2H25 
CONECT      C26    4 C25  N21 1H26 2H26 
CONECT      O20    1 C19 
CONECT      N21    3 C19  C26  C22 
CONECT      O24    2 C23  C25 
CONECT      C22    4 C23  N21 1H22 2H22 
CONECT      N17    3 C19  C13  H17 
CONECT      C13    3 C12  N17  C14 
CONECT     CL16    1 C11 
CONECT      C14    3 C15  C13  H14 
CONECT      O9     2 C2   C10 
CONECT      C1     3 C2   O7   C6  
CONECT      O7     2 C1   HO7 
CONECT      C6     3 C5   C1   H6  
CONECT     CL27    1 C5  
CONECT      HO7    1 O7  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H17    1 N17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
END
HET    JP1             41
HETNAM     JP1 N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]
HETNAM   2 JP1 MORPHOLINE-4-CARBOXAMIDE
FORMUL      JP1    C17 H16 N2 O4 CL2

RESIDUE   JPA     37
CONECT     CLL2    1 C4  
CONECT      C4     3CLL2  C5   C3  
CONECT      C3     3 C4   C2   H3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C6   C2   O1  
CONECT      C2     3 C3   C1  CLL1 
CONECT     CLL1    1 C2  
CONECT      O1     2 C1   C9  
CONECT      C9     3 O1   C8   C10 
CONECT      C8     3 C9   O2   C7  
CONECT      O2     2 C8   HO2 
CONECT      C7     3 C8   C12  H7  
CONECT      C12    3 C7   C17  C11 
CONECT      C11    3 C12  C10  H11 
CONECT      C10    3 C9   C11  H10 
CONECT      C17    3 C12  C18  C22 
CONECT      C18    3 C17  C23  C19 
CONECT      C23    4 C18 1H23 2H23 3H23 
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      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO2    1 O2  
CONECT      H7     1 C7  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
END
HET    JPA             37
HETNAM     JPA 4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL
FORMUL      JPA    C19 H14 O2 CL2

RESIDUE   JPC     45
CONECT      N1     3 C2   C5   C15 
CONECT      C2     4 N1   C3   C4   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     4 C2  1H4  2H4  3H4  
CONECT      C5     3 N1   O6   C7  
CONECT      O6     1 C5  
CONECT      C7     3 C5   C8   C12 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9  CL13  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C7   C11 CL14 
CONECT     CL13    1 C10 
CONECT     CL14    1 C12 
CONECT      C15    3 N1   C19  C16 
CONECT      C16    3 C15  S17  C20 
CONECT      S17    2 C16  C18 
CONECT      C18    3 S17  C19  C23 
CONECT      C19    3 C15  C18  H19 
CONECT      C20    3 C16  O21  O22 
CONECT      O21    2 C20  H21 
CONECT      O22    1 C20 
CONECT      C23    3 C18  C28  C24 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H19    1 C19 
xxCONECT      H21    1 O21 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
END
HET    JPC             45
HETNAM     JPC 3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-
HETNAM   2 JPC PHENYLTHIOPHENE-2-CARBOXYLIC ACID
FORMUL      JPC    C21 H17 N1 O3 CL2 S1

RESIDUE   JS4    106
CONECT      C11    4 O11  O51  C21  H11 
CONECT      O11    2 C11  C42 
CONECT      C21    4 C11  C31  N21  H21 
CONECT      N21    3 C21 1H21 2H21 
CONECT      C31    4 C21  C41  O31  H31 
CONECT      O31    2 C31  H5  
CONECT      C41    4 C31  C51  O41  H41 
CONECT      O41    2 C41  H4  
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  O61 1H61 2H61 
CONECT      O61    2 C61  H61 
CONECT      C12    4 C62  N12  C22  H12 
CONECT      N12    3 C12 1H12 2H12 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C32    4 C22  N32  C42  H32 
CONECT      N32    3 C32 1H32 2H32 
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  H3  
CONECT      C13    4 O52  C23  O43  H13 
CONECT      C23    4 C13  O23  C33  H23 
CONECT      O23    2 C23  C63 
CONECT      C33    4 C23  C43  O33  H33 
CONECT      C43    4 C33  O43  C53  H43 
CONECT      O43    2 C13  C43 
CONECT      C53    4 C43  O53 1H53 2H53 
CONECT      O33    2 C33  C14 
CONECT      O53    2 C53  H53 
CONECT      C63    4 O23  C73 1H63 2H63 
CONECT      C73    4 C63  N73 1H73 2H73 
CONECT      N73    3 C73  C83  H73 
CONECT      C83    4 N73  C15 1H83 2H83 
CONECT      C15    4 C83  C25 1H15 2H15 
CONECT      C25    4 C15  N25 1H1  2H1  
CONECT      N25    3 C25 1H25 2H25 
CONECT      C14    4 O33  O54  C24  H14 
CONECT      C24    4 C14  C34  N24  H24 
CONECT      N24    3 C24 1H24 2H24 
CONECT      C34    4 C24  C44  O34  H34 
CONECT      O34    2 C34  H2  
CONECT      C44    4 C34  C54  O44  H44 
CONECT      O44    2 C44  H1  
CONECT      C54    4 C44  O54  C64  H54 
CONECT      O54    2 C14  C54 
CONECT      C64    4 C54  N64 1H64 2H64 
CONECT      N64    3 C64 1H2  2H2  
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT     1H1     1 C25 
CONECT     2H1     1 C25 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H83    1 C83 
CONECT     2H83    1 C83 
CONECT      H73    1 N73 
CONECT     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT      H23    1 C23 
CONECT      H13    1 C13 
CONECT      H43    1 C43 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H53    1 O53 
CONECT      H33    1 C33 
CONECT      H14    1 C14 
CONECT      H54    1 C54 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H2     1 N64 
CONECT     2H2     1 N64 
CONECT      H44    1 C44 
CONECT      H1     1 O44 
CONECT      H34    1 C34 
CONECT      H2     1 O34 
CONECT      H24    1 C24 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT      H52    1 C52 
CONECT      H62    1 C62 
CONECT      H3     1 O62 
CONECT      H12    1 C12 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H32    1 C32 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT      H42    1 C42 
CONECT      H11    1 C11 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT      H61    1 O61 
CONECT      H41    1 C41 
CONECT      H4     1 O41 
CONECT      H31    1 C31 
CONECT      H5     1 O31 
CONECT      H21    1 C21 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
END
HET    JS4            106
HETSYN     JS4 2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN; O-2-
HETSYN   2 JS4 AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-
HETSYN   3 JS4 DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-
HETSYN   4 JS4 2-O-(2-(1,3-DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-
HETSYN   5 JS4 2-DEOXY-D-STREPTAMINE
HETNAM     JS4 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,
HETNAM   2 JS4 5S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,
HETNAM   3 JS4 6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-
HETNAM   4 JS4 DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-
HETNAM   5 JS4 YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-
HETNAM   6 JS4 TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL
FORMUL      JS4    C28 H57 N7 O14

RESIDUE   JS5    113
CONECT      C11    4 O11  O51  C21  H11 
CONECT      O11    2 C11  C42 
CONECT      C21    4 C11  C31  N21  H21 
CONECT      N21    3 C21 1H21 2H21 
CONECT      C31    4 C21  C41  O31  H31 
CONECT      O31    2 C31  H3  
CONECT      C41    4 C31  C51  O41  H41 
CONECT      O41    2 C41  H2  
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  O61 1H61 2H61 
CONECT      O61    2 C61  H61 
CONECT      C12    4 C62  N12  C22  H12 
CONECT      N12    3 C12 1H12 2H12 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C32    4 C22  N32  C42  H32 
CONECT      N32    3 C32 1H32 2H32 
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  H1  
CONECT      C13    4 O52  O13  C23  H13 
CONECT      O13    2 C13  C43 
CONECT      C23    4 C13  C33  O23  H23 
CONECT      O23    2 C23  C63 
CONECT      C33    4 C23  O33  C43  H33 
CONECT      O33    2 C33  C14 
CONECT      C43    4 O13  C33  C53  H43 
CONECT      C53    4 C43  O53 1H53 2H53 
CONECT      O53    2 C53  H53 
CONECT      C63    4 O23  C73 1H63 2H63 
CONECT      C73    4 C63  N73 1H73 2H73 
CONECT      N73    3 C73  C83  H73 
CONECT      C83    4 N73  C15 1H83 2H83 
CONECT      C15    4 C83  C55  C25  H15 
CONECT      C25    4 C15  N25 1H25 2H25 
CONECT      N25    3 C25  C35  H25 
CONECT      C35    4 N25  C45 1H35 2H35 
CONECT      C45    4 C35  C55 1H45 2H45 
CONECT      C55    4 C15  C45 1H55 2H55 
CONECT      C14    4 O33  O54  C24  H14 
CONECT      C24    4 C14  N24  C34  H24 
CONECT      N24    3 C24 1H24 2H24 
CONECT      C34    4 C24  O34  C44  H34 
CONECT      O34    2 C34  H4  
CONECT      C44    4 C34  C54  O44  H44 
CONECT      O44    2 C44  H5  
CONECT      C54    4 C44  C64  O54  H54 
CONECT      O54    2 C14  C54 
CONECT      C64    4 C54  N64 1H1  2H1  
CONECT      N64    3 C64 1H64 2H64 
CONECT     1H64    1 N64 
CONECT     2H64    1 N64 
CONECT     1H1     1 C64 
CONECT     2H1     1 C64 
CONECT      H54    1 C54 
CONECT      H14    1 C14 
CONECT      H33    1 C33 
CONECT      H43    1 C43 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H53    1 O53 
CONECT      H13    1 C13 
CONECT      H52    1 C52 
CONECT      H62    1 C62 
CONECT      H1     1 O62 
CONECT      H12    1 C12 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H32    1 C32 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT      H42    1 C42 
CONECT      H11    1 C11 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT      H61    1 O61 
CONECT      H41    1 C41 
CONECT      H2     1 O41 
CONECT      H31    1 C31 
CONECT      H3     1 O31 
CONECT      H21    1 C21 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      H23    1 C23 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT      H73    1 N73 
CONECT     1H83    1 C83 
CONECT     2H83    1 C83 
CONECT      H15    1 C15 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H25    1 N25 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT      H34    1 C34 
CONECT      H4     1 O34 
CONECT      H44    1 C44 
CONECT      H5     1 O44 
END
HET    JS5            113
HETSYN     JS5 2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]
HETSYN   2 JS5 PAROMOMYCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-
HETSYN   3 JS5 (1,4)-O-[O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL
HETSYN   4 JS5 -(1,3)-BETA-D-2-O-(3-ETHYLAMINOMETHYL)-PYRIDYL-(1,5)]-
HETSYN   5 JS5 2-DEOXY-D-STREPTAMINE
HETNAM     JS5 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,
HETNAM   2 JS5 5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,
HETNAM   3 JS5 6R)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO
HETNAM   4 JS5 -2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-
HETNAM   5 JS5 (HYDROXYMETHYL)-4-(2-((R)-PIPERIDIN-3-YLMETHYLAMINO)
HETNAM   6 JS5 ETHOXY)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-
HETNAM   7 JS5 3,4-DIOL
FORMUL      JS5    C31 H61 N7 O14

RESIDUE   JST     32
CONECT      S1     2 C8   C9  
CONECT     CL1     1 C3  
CONECT      N1     2 N2   C7  
CONECT      N2     3 N1   C9   HN2 
CONECT      N3     2 C9   C10 
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3CL1   C2   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 N1   C6   C8  
CONECT      C8     4 S1   C7  1H8  2H8  
CONECT      C9     3 S1   N2   N3  
CONECT      C10    4 N3   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12 1H13 2H13 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT      HN2    1 N2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
END
HET    JST             32
HETSYN     JST N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE
HETNAM     JST BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]
HETNAM   2 JST THIADIAZIN-2-YLIDENE]-AMINE
FORMUL      JST    C13 H14 N3 CL1 S1

RESIDUE   JTP     63
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C33  N3   C30 
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   O29  C5  
CONECT      C5     3 C4   C6   C28 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   C21 
CONECT      C9     3 C8   C28  N10 
CONECT      N10    3 C9   C20  C11 
CONECT      C11    3 N10  C12  C21 
CONECT      C12    3 C11  C17  C13 
CONECT      C13    3 C12  O18  C14 
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      O18    2 C13  C19 
CONECT      C19    4 O18  C20 1H19 2H19 
CONECT      C20    4 N10  C19 1H20 2H20 
CONECT      C21    3 C8   C11  C22 
CONECT      C22    4 C21  C27  C23  H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C22  C26 1H27 2H27 
CONECT      C28    3 C5   C9   H28 
CONECT      O29    1 C4  
CONECT      C30    3 C2   O31  O32 
CONECT      O31    1 C30 
CONECT      O32    2 C30  H32 
CONECT      C33    4 C2  1H33 2H33 3H33 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H28    1 C28 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
xxCONECT      H32    1 O32 
END
HET    JTP             63
HETSYN     JTP 2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,
HETSYN   2 JTP E]AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID
HETNAM     JTP N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]
HETNAM   2 JTP BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE
FORMUL      JTP    C27 H30 N2 O4

RESIDUE   JY      68
CONECT      O2     2 C3  1HO2 
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 O2   C2   C4  1H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9   C14 
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      C10    3 C1   C5   C19 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15 1H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20 1H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    3 C10 1H19 2H19 
CONECT      C20    4 C17  C21  C22 1H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C27 1H22 2H22 
CONECT      C23    3 C24  C28 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26  O1  
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C22  C26  C28 
CONECT      C28    3 C23  C27 1H28 
CONECT      O1     2 C25 1HO1 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1HO2    1 O2  
CONECT     1H4     1 C4  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H28    1 C28 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H26    1 C26 
CONECT     1HO1    1 O1  
CONECT     2H4     1 C4  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
END
HET    JY              68
HETSYN     JY  22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3
HETNAM     JY  3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-
HETNAM   2 JY  ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-
HETNAM   3 JY  PHENOL
FORMUL      JY     C28 H38 O2

RESIDUE   K        1
CONECT      K      0
END
HET    K                1
HETNAM     K   POTASSIUM ION
FORMUL      K      K1 1+

RESIDUE   K01     46
CONECT      O21    1 C15 
CONECT      C15    3 O21  C16  N14 
CONECT      C16    3 C15  C20  S17 
CONECT      S17    2 C16  C18 
CONECT      C18    3 S17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C16  C19  H20 
CONECT      N14    3 C15  C13 HN14 
CONECT      C13    3 N14  C5   S12 
CONECT      S12    2 C13  C7  
CONECT      C7     3 S12  C6   C8  
CONECT      C6     3 C7   C5   C11 
CONECT      C11    4 C6   C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C5     3 C13  C6   C4  
CONECT      C4     3 C5   N3   O22 
CONECT      O22    1 C4  
CONECT      N3     3 C4   C23  C2  
CONECT      C2     4 N3   C1  1H2  2H2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C23    4 N3   C24 1H23 2H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     HN14    1 N14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    K01             46
HETNAM     K01 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-
HETNAM   2 K01 TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
FORMUL      K01    C18 H22 N2 O2 S2

RESIDUE   K02     49
CONECT      O1     1 C13 
CONECT      C13    3 O1   C14  N2  
CONECT      C14    3 C13  S2   C17 
CONECT      S2     2 C14  C15 
CONECT      C15    3 S2   C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C14  C16  H17 
CONECT      N2     3 C13  C12  H2  
CONECT      C12    3 N2   S1   C4  
CONECT      S1     2 C12  C6  
CONECT      C6     3 S1   C5   C7  
CONECT      C5     3 C6   C11  C4  
CONECT      C11    4 C5   C9  1H11 2H11 
CONECT      C9     4 C11  C10  C8   H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C8     4 C9   C7  1H8C 2H8C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C4     3 C12  C5   C3  
CONECT      C3     3 C4   O2   N1  
CONECT      O2     1 C3  
CONECT      N1     3 C3   C2   C18 
CONECT      C2     4 N1   C1  1H2C 2H2C 
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C18    4 N1   C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      H2     1 N2  
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    K02             49
HETNAM     K02 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)
HETNAM   2 K02 AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-
HETNAM   3 K02 CARBOXAMIDE
FORMUL      K02    C19 H24 N2 O2 S2

RESIDUE   K03     52
CONECT      O12    1 C11 
CONECT      C11    3 O12  C13  N10 
CONECT      C13    3 C11  S17  C14 
CONECT      S17    2 C13  C16 
CONECT      C16    3 S17  C15  H16 
CONECT      C15    3 C16  C14  H15 
CONECT      C14    3 C13  C15  H14 
CONECT      N10    3 C11  C9   H10 
CONECT      C9     3 N10  S18  C8  
CONECT      S18    2 C9   C19 
CONECT      C19    3 S18  C26  C20 
CONECT      C26    3 C19  C25  C8  
CONECT      C25    4 C26  C22 1H25 2H25 
CONECT      C22    4 C25  C24  C23  C21 
CONECT      C24    4 C22 1H24 2H24 3H24 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C21    4 C22  C20 1H21 2H21 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C8     3 C9   C26  C6  
CONECT      C6     3 C8   O7   N3  
CONECT      O7     1 C6  
CONECT      N3     3 C6   C4   C2  
CONECT      C4     4 N3   C5  1H4C 2H4C 
CONECT      C5     4 C4  1H5C 2H5C 3H5C 
CONECT      C2     4 N3   C1  1H2C 2H2C 
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      H10    1 N10 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
END
HET    K03             52
HETSYN     K03 N,N-DIETHYL-5,5-DIMETHYL-2-(THIOPHENE-2-CARBOXAMIDO)-
HETSYN   2 K03 4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXAMIDE
HETNAM     K03 N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-
HETNAM   2 K03 4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
FORMUL      K03    C20 H26 N2 O2 S2

RESIDUE   K05     41
CONECT      N1     2 C11  N2  
CONECT      N2     3 N1   C3   HN2 
CONECT      C3     3 N2   O3   C1* 
CONECT      O3     1 C3  
CONECT      C1*    3 C3   C2*  C6* 
CONECT      C2*    3 C1*  C3*  H2* 
CONECT      C3*    3 C2*  OH4  C4* 
CONECT      C4*    3 C3*  C5*  OH3 
CONECT      C5*    3 C4*  C6*  H5* 
CONECT      C6*    3 C1*  C5*  H6* 
CONECT      OH3    2 C4* HOH3 
CONECT      OH4    2 C3* HOH4 
CONECT      C11    3 N1   C12 2H11 
CONECT      C12    3 C11  C13  C29 
CONECT      C13    3 C12  C14  O13 
CONECT      O13    2 C13  C10 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C25  H15 
CONECT      C25    3 C15  C16  C29 
CONECT      C16    3 C25  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C29  H19 
CONECT      C29    3 C12  C25  C19 
CONECT      C10    4 O13 1H10 2H10 3H10 
CONECT      HN2    1 N2  
CONECT      H2*    1 C2* 
CONECT      H5*    1 C5* 
CONECT      H6*    1 C6* 
CONECT     HOH3    1 OH3 
CONECT     HOH4    1 OH4 
CONECT     2H11    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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    K05             41
HETNAM     K05 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)
HETNAM   2 K05 METHYLENE]BENZOHYDRAZIDE
FORMUL      K05    C19 H16 N2 O4

RESIDUE   K1R     32
CONECT      N1     3 CA1 1H1N 2H1N 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  O11  O12 
CONECT      O11    2 C1   H11 
CONECT      O12    1 C1  
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  SAG 1HG1 2HG1 
CONECT      OE1    1 SAG 
CONECT      N2     3 CA2 1H2N 2H2N 
CONECT      CA2    4 N2   C2   CB2  HA2 
CONECT      C2     3 CA2  O2   O21 
CONECT      SAG    3 CG1  OE1  NAF 
CONECT      NAF    3 SAG  SG2  HA  
CONECT      O2     1 C2  
CONECT      O21    2 C2   HO' 
CONECT      CB2    4 CA2  SG2 1HB2 2HB2 
CONECT      SG2    2 NAF  CB2 
xxCONECT      H11    1 O11 
CONECT      HA1    1 CA1 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HA2    1 CA2 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      HA     1 NAF 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
xxCONECT      HO'    1 O21 
END
HET    K1R             32
HETSYN     K1R N-THIOSULFOXIMIDE
HETNAM     K1R (2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}
HETNAM   2 K1R AMINO)SULFINYL]BUTANOIC ACID
FORMUL      K1R    C7 H15 N3 O5 S2

RESIDUE   K21     62
CONECT      C1     3 C2   C6   O58 
CONECT      C2     3 C1   C3   H2  
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      C10    4 C3   N11 1H10 2H10 
CONECT      N11    3 C10  C12  C21 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  S14 1H13 2H13 
CONECT      S14    2 C4   C13 
CONECT      C21    3 N11  C22  O23 
CONECT      C22    4 C21  C24 1H22 2H22 
CONECT      O23    1 C21 
CONECT      C24    4 C22  N27 1H24 2H24 
CONECT      N27    3 C24  C30  C34 
CONECT      C30    4 N27  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33  C43  H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 N27  C33 1H34 2H34 
CONECT      C43    4 C32  C52 1H43 2H43 
CONECT      C45    3 C48  C52  H45 
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 C43  C45  C51 
CONECT      O58    2 C1   C59 
CONECT      C59    4 O58 1H59 2H59 3H59 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT      H45    1 C45 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
CONECT      H50    1 C50 
CONECT      H51    1 C51 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     3H59    1 C59 
END
HET    K21             62
HETSYN     K21 K201
HETNAM     K21 4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,
HETNAM   2 K21 3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE
FORMUL      K21    C25 H32 N2 O2 S1

RESIDUE   K25     23
CONECT      C2     3 C5  BR1   C3  
CONECT      C3     3 C2  BR9   C4  
CONECT      C4     3 C3  BR10  C8  
CONECT      C5     3 C2   C7  BR11 
CONECT      N6     3 C8   C13  HN6 
CONECT      C7     3 C5   N14  C8  
CONECT      C8     3 C4   N6   C7  
CONECT      C13    3 N6   N15  N14 
CONECT      N14    2 C7   C13 
CONECT      N15    3 C13  C16  C17 
CONECT      C16    4 N15 1H16 2H16 3H16 
CONECT      C17    4 N15 1H17 2H17 3H17 
CONECT     BR1     1 C2  
CONECT     BR9     1 C3  
CONECT     BR10    1 C4  
CONECT     BR11    1 C5  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      HN6    1 N6  
END
HET    K25             23
HETSYN     K25 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-
HETSYN   2 K25 AMINE
HETNAM     K25 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE
FORMUL      K25    C9 H7 N3 BR4

RESIDUE   K37     19
CONECT      C1     3 C2  BR11  C4  
CONECT      C2     3 C1   C3  BR12 
CONECT      C3     3 C2   C7  BR13 
CONECT      C4     3 C1  BR10  C6  
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   S   
CONECT      S      2 C9   C11 
CONECT      C11    4 S   1H11 2H11 3H11 
CONECT     BR10    1 C4  
CONECT     BR11    1 C1  
CONECT     BR12    1 C2  
CONECT     BR13    1 C3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN5    1 N5  
END
HET    K37             19
HETSYN     K37 S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
HETNAM     K37 4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE
FORMUL      K37    C8 H4 N2 BR4 S1

RESIDUE   K44     24
CONECT      C1     3 C4  BR11  C2  
CONECT      C2     3 C1  BR12  C3  
CONECT      C3     3 C2  BR13  C7  
CONECT      C4     3 C1   C6  BR10 
CONECT      N5     2 C9   C6  
CONECT      C6     3 C4   N5   C7  
CONECT      C7     3 C3   C6   N8  
CONECT      N8     3 C7   C12  C9  
CONECT      C9     3 N5   N8   N10 
CONECT      N10    3 C9   C11  C14 
CONECT      C11    4 N10 1H11 2H11 3H11 
CONECT      C12    4 N8   C14 1H12 2H12 
CONECT      C14    4 N10  C12 1H14 2H14 
CONECT     BR10    1 C4  
CONECT     BR11    1 C1  
CONECT     BR12    1 C2  
CONECT     BR13    1 C3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    K44             24
HETSYN     K44 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-
HETSYN   2 K44 BENZIMIDAZOLE
HETNAM     K44 5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,
HETNAM   2 K44 2-A]BENZIMIDAZOLE
FORMUL      K44    C10 H7 N3 BR4

RESIDUE   K57     74
CONECT      C1     3 C2   C6   H36 
CONECT      C2     3 C1   C3   H37 
CONECT      C3     3 C2   C4   H38 
CONECT      C4     3 C3   C5   C8  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C1   C5   O33 
CONECT      C7     4 C5   H32  H33  H34 
CONECT      C8     3 C4   N9   O34 
CONECT      N9     3 C8   C10  H31 
CONECT      C10    4 N9   C11  C12  H23 
CONECT      C11    4 C10  C19  H24  H25 
CONECT      C12    4 C10  C13  O25  H22 
CONECT      C13    3 C12  N14  O26 
CONECT      N14    3 C13  C15  C18 
CONECT      C15    4 N14  C16  C29  H11 
CONECT      C16    4 C15  S17  C27  C28 
CONECT      S17    2 C16  C18 
CONECT      C18    4 N14  S17  H19  H20 
CONECT      C19    3 C11  C20  C24 
CONECT      C20    3 C19  C21  H30 
CONECT      C21    3 C20  C22  H29 
CONECT      C22    3 C21  C23  H28 
CONECT      C23    3 C22  C24  H27 
CONECT      C24    3 C19  C23  H26 
CONECT      O25    2 C12  H21 
CONECT      O26    1 C13 
CONECT      C27    4 C16  H13  H14  H15 
CONECT      C28    4 C16  H16  H17  H18 
CONECT      C29    3 C15  N30  O32 
CONECT      N30    3 C29  C31  H10 
CONECT      C31    4 N30  C35  C67  C71 
CONECT      O32    1 C29 
CONECT      O33    2 C6   H35 
CONECT      O34    1 C8  
CONECT      C35    4 C31  H7   H8   H9  
CONECT      C67    4 C31  H1   H2   H3  
CONECT      C71    4 C31  H4   H5   H6  
CONECT      H1     1 C67 
CONECT      H2     1 C67 
CONECT      H3     1 C67 
CONECT      H4     1 C71 
CONECT      H5     1 C71 
CONECT      H6     1 C71 
CONECT      H7     1 C35 
CONECT      H8     1 C35 
CONECT      H9     1 C35 
CONECT      H10    1 N30 
CONECT      H11    1 C15 
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 C18 
CONECT      H20    1 C18 
CONECT      H21    1 O25 
CONECT      H22    1 C12 
CONECT      H23    1 C10 
CONECT      H24    1 C11 
CONECT      H25    1 C11 
CONECT      H26    1 C24 
CONECT      H27    1 C23 
CONECT      H28    1 C22 
CONECT      H29    1 C21 
CONECT      H30    1 C20 
CONECT      H31    1 N9  
CONECT      H32    1 C7  
CONECT      H33    1 C7  
CONECT      H34    1 C7  
CONECT      H35    1 O33 
CONECT      H36    1 C1  
CONECT      H37    1 C2  
CONECT      H38    1 C3  
END
HET    K57             74
HETSYN     K57 KNI-577, (R)-N-TERT-BUTYL-3-[(2S,3S)-2-HYDROXY-3-(3-
HETSYN   2 K57 HYDROXY-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-
HETSYN   3 K57 DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE
HETNAM     K57 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-
HETNAM   2 K57 PHENYL-BUTYRYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC
HETNAM   3 K57 ACID TERT-BUTYLAMIDE
FORMUL      K57    C28 H37 N3 O5 S1

RESIDUE   K64     78
CONECT      C1     3 C2   C6   H33 
CONECT      C2     3 C1   C3   H32 
CONECT      C3     3 C2   C4   H31 
CONECT      C4     3 C3   C5   C13 
CONECT      C5     3 C4   C6   C9  
CONECT      C6     3 C1   C5   O60 
CONECT      C9     4 C5   H35  H36  H37 
CONECT      C13    3 C4   N14  O62 
CONECT      N14    3 C13  C15  H30 
CONECT      C15    4 N14  C16  C17  H22 
CONECT      C16    4 C15  C27  H23  H24 
CONECT      C17    3 C15  C19  O41 
CONECT      C19    4 C17  N20  O44  H20 
CONECT      N20    3 C19  C21  C24 
CONECT      C21    4 N20  C22  C53  H11 
CONECT      C22    4 C21  S23  C45  C49 
CONECT      S23    2 C22  C24 
CONECT      C24    4 N20  S23  H12  H13 
CONECT      C27    3 C16  C30  C34 
CONECT      C30    3 C27  C31  H25 
CONECT      C31    3 C30  C32  H26 
CONECT      C32    3 C31  C33  H27 
CONECT      C33    3 C32  C34  H28 
CONECT      C34    3 C27  C33  H29 
CONECT      O41    1 C17 
CONECT      O44    2 C19  H21 
CONECT      C45    4 C22  H14  H15  H16 
CONECT      C49    4 C22  H17  H18  H19 
CONECT      C53    3 C21  N55  O57 
CONECT      N55    3 C53  C56  H10 
CONECT      C56    4 N55  C63  H8   H9  
CONECT      O57    1 C53 
CONECT      O60    2 C6   H34 
CONECT      O62    1 C13 
CONECT      C63    3 C56  C66  C70 
CONECT      C66    3 C63  C67  H7  
CONECT      C67    3 C66  C68  H6  
CONECT      C68    3 C67  C69  H5  
CONECT      C69    3 C68  C70  H4  
CONECT      C70    3 C63  C69  C75 
CONECT      C75    4 C70  H1   H2   H3  
CONECT      H1     1 C75 
CONECT      H2     1 C75 
CONECT      H3     1 C75 
CONECT      H4     1 C69 
CONECT      H5     1 C68 
CONECT      H6     1 C67 
CONECT      H7     1 C66 
CONECT      H8     1 C56 
CONECT      H9     1 C56 
CONECT      H10    1 N55 
CONECT      H11    1 C21 
CONECT      H12    1 C24 
CONECT      H13    1 C24 
CONECT      H14    1 C45 
CONECT      H15    1 C45 
CONECT      H16    1 C45 
CONECT      H17    1 C49 
CONECT      H18    1 C49 
CONECT      H19    1 C49 
CONECT      H20    1 C19 
CONECT      H21    1 O44 
CONECT      H22    1 C15 
CONECT      H23    1 C16 
CONECT      H24    1 C16 
CONECT      H25    1 C30 
CONECT      H26    1 C31 
CONECT      H27    1 C32 
CONECT      H28    1 C33 
CONECT      H29    1 C34 
CONECT      H30    1 N14 
CONECT      H31    1 C3  
CONECT      H32    1 C2  
CONECT      H33    1 C1  
CONECT      H34    1 O60 
CONECT      H35    1 C9  
CONECT      H36    1 C9  
CONECT      H37    1 C9  
END
HET    K64             78
HETSYN     K64 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-
HETSYN   2 K64 HYDROXY-2-METHYLBENZOYL) AMINO-4-PHENYLBUTANOYL]-5,5-
HETSYN   3 K64 DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE
HETNAM     K64 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-
HETNAM   2 K64 PHENYL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-
HETNAM   3 K64 CARBOXYLIC ACID 2-METHYL-BENZYLAMIDE
FORMUL      K64    C32 H37 N3 O5 S1

RESIDUE   KAB    138
CONECT      O5     1 C7  
CONECT      C7     4 O5   C8   C6   H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C36  C4   H5  
CONECT      C36    4 C5  1H36 2H36 3H36 
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2   O3   H3  
CONECT      O3     2 C3   C48 
CONECT      C48    4 O3   N1   O4   H48 
CONECT      N1     3 C48 1HN1 2HN1 
CONECT      O4     1 C48 
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C24 
CONECT      C8     4 C7   C9   C37  H8  
CONECT      C37    4 C8  1H37 2H37 3H37 
CONECT      C9     4 C8   C10  O6   H9  
CONECT      O6     2 C9   C47 
CONECT      C47    4 O6  1H47 2H47 3H47 
CONECT      C10    3 C9   N2   C11 
CONECT      C11    2 C10  O7  
CONECT      O7     2 C11  C12 
CONECT      N2     2 C10  C12 
CONECT      C12    3 O7   N2   C13 
CONECT      C13    3 C12  N3   C14 
CONECT      C14    3 C13  O8   H14 
CONECT      O8     2 C14  C15 
CONECT      N3     2 C13  C15 
CONECT      C15    3 O8   N3   C16 
CONECT      C16    3 C15  N4   C17 
CONECT      N4     2 C16  C18 
CONECT      C17    3 C16  O9   H17 
CONECT      O9     2 C17  C18 
CONECT      C18    3 N4   O9   C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  O10  C23  H22 
CONECT      O10    2 C22  C46 
CONECT      C46    4 O10 1H46 2H46 3H46 
CONECT      C23    4 C22  C24  C38  H23 
CONECT      C38    4 C23 1H38 2H38 3H38 
CONECT      C24    4 O2   C23  C25  H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  O11  C27  H26 
CONECT      O11    2 C26  C45 
CONECT      C45    4 O11 1H45 2H45 3H45 
CONECT      C27    4 C26  C39  C28  H27 
CONECT      C39    4 C27 1H39 2H39 3H39 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    3 C29  O12  C31 
CONECT      O12    1 C30 
CONECT      C31    4 C30  C40  C32  H31 
CONECT      C40    4 C31 1H40 2H40 3H40 
CONECT      C32    4 C31  O13  C33  H32 
CONECT      O13    2 C32  C44 
CONECT      C44    4 O13 1H44 2H44 3H44 
CONECT      C33    4 C32  C41  C34  H33 
CONECT      C41    4 C33 1H41 2H41 3H41 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C34  N5   H35 
CONECT      N5     3 C35  C43  C42 
CONECT      C43    4 N5  1H43 2H43 3H43 
CONECT      C42    4 N5   O14 1H42 2H42 
CONECT      O14    1 C42 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT      H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H9     1 C9  
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H8     1 C8  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H27    1 C27 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H31    1 C31 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H32    1 C32 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      H33    1 C33 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H23    1 C23 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H48    1 C48 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    KAB            138
HETNAM     KAB KABIRAMIDE C
FORMUL      KAB    C48 H71 N5 O14

RESIDUE   KAG     45
CONECT      O3P    1 P   
CONECT      O1P    1 P   
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O2P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 2H5* 1H5* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    1 C3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   C5   N3  
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   H1   C2  
CONECT      C2     3 N3   N1   N2  
CONECT      N2     3 C2   H2   C1A 
CONECT      C1A    4 N2   C1M  H1A  C2B 
CONECT      C1M    4 C1A  H1M  H2M  H3M 
CONECT      C2B    4 C1A  H1B  C3G  H2B 
CONECT      C3G    3 C2B  O2G  H3G 
CONECT      O2G    1 C3G 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     2H2*    1 C2* 
CONECT     1H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT      H2     1 N2  
CONECT      H1M    1 C1M 
CONECT      H2M    1 C1M 
CONECT      H3M    1 C1M 
CONECT      H1A    1 C1A 
CONECT      H2B    1 C2B 
CONECT      H1B    1 C2B 
CONECT      H3G    1 C3G 
END
HET    KAG             45
HETNAM     KAG 2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'-
HETNAM   2 KAG PHOSPHATE
FORMUL      KAG    C14 H17 N5 O8 P1

RESIDUE   KAH     23
CONECT      C4     4 C3   OXT  C5   H4  
CONECT      C5     4 C4   N5   C6   H5  
CONECT      N5     3 C5  1HN5 2HN5 
CONECT      C6     4 C5  1HC  2HC  3HC  
CONECT      C3     4 C4   C2  1HC3 2HC3 
CONECT      C2     4 C3   C1  1HC2 2HC2 
CONECT      C1     3 C2   O1   OH1 
CONECT      O1     2 C1   H1  
CONECT      OH1    1 C1  
CONECT      OXT    2 C4   HXT 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT      HXT    1 OXT 
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT     1HC     1 C6  
CONECT     2HC     1 C6  
CONECT     3HC     1 C6  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
xxCONECT      H1     1 O1  
END
HET    KAH             23
HETSYN     KAH 4-KETO-5-AMINO-HEXANOIC ACID
HETNAM     KAH 5-AMINO-4-HYDROXYHEXANOIC ACID
FORMUL      KAH    C6 H13 N1 O3

RESIDUE   KAI     32
CONECT      N      3 CD   CA  1HN  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      CD1    4 CG2 1HD1 2HD1 3HD1 
CONECT      CD2    4 CG2 1HD2 2HD2 3HD2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CB1  CG   HB  
CONECT      CB1    4 CB   CG1 1HB1 2HB1 
CONECT      CG     4 CD   CB   CG2  HG  
CONECT      CG1    3 CB1  OD1  OD2 
CONECT      CG2    4 CD1  CD2  CG   HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OD1    2 CG1 1HOD 
CONECT      OD2    1 CG1 
CONECT      OXT    2 C    HXT 
CONECT     1HOD    1 OD1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA     1 CA  
CONECT      HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 N   
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HG     1 CG  
CONECT      HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
END
HET    KAI             32
HETNAM     KAI 3-CARBOXYMETHYL-4-ISOPROPYL-PYRROLIDINE-2-CARBOXYLIC
HETNAM   2 KAI ACID
FORMUL      KAI    C10 H17 N1 O4

RESIDUE   KAM     55
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1HA2 2HA2 3HA2 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N9C 1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   HC6 
CONECT      C5A    4 C5   OP4 1HA5 2HA5 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      N9C    3 C4A  C8C 9HNC 
CONECT      C9C    4 C8C 1HC9 2HC9 3HC9 
CONECT      C8C    4 N9C  C9C  C7C  HC8 
CONECT      C7C    3 C8C  O7C  C6C 
CONECT      O7C    1 C7C 
CONECT      C6C    4 C7C  C5C 1HC6 2HC6 
CONECT      C5C    4 C6C  C4C 1HC5 2HC5 
CONECT      C4C    4 C5C  C3C 1HC4 2HC4 
CONECT      C3C    4 C4C  C2C 1HC3 2HC3 
CONECT      C2C    4 C3C  C1C 1HC2 2HC2 
CONECT      C1C    3 C2C  O1C  O2C 
CONECT      O1C    2 C1C 1HOC 
CONECT      O2C    1 C1C 
CONECT     1HOC    1 O1C 
CONECT     1HC2    1 C2C 
CONECT     2HC2    1 C2C 
CONECT     1HC3    1 C3C 
CONECT     2HC3    1 C3C 
CONECT     1HC4    1 C4C 
CONECT     2HC4    1 C4C 
CONECT     1HC5    1 C5C 
CONECT     2HC5    1 C5C 
CONECT     1HC6    1 C6C 
CONECT     2HC6    1 C6C 
CONECT      HC8    1 C8C 
CONECT     1HC9    1 C9C 
CONECT     2HC9    1 C9C 
CONECT     3HC9    1 C9C 
CONECT     9HNC    1 N9C 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HO3    1 O3  
CONECT     1HA2    1 C2A 
CONECT     2HA2    1 C2A 
CONECT     3HA2    1 C2A 
CONECT      HC6    1 C6  
CONECT     1HA5    1 C5A 
CONECT     2HA5    1 C5A 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
END
HET    KAM             55
HETSYN     KAM N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-
HETSYN   2 KAM MONOPHOSPHATE
HETNAM     KAM N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-
HETNAM   2 KAM 5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]
FORMUL      KAM    C17 H27 N2 O8 P1

RESIDUE   KAN     69
CONECT      C1     4 C2   O5   O9   H1  
CONECT      C2     4 C1   C3   O6   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  1H6  2H6  
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 1H12 2H12 
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 1H18 2H18 
CONECT      N1     3 C6  1HN1 2HN1 
CONECT      N2     3 C11 1HN2 2HN2 
CONECT      N3     3 C7  1HN3 2HN3 
CONECT      N4     3 C15 1HN4 2HN4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C2   HO6 
CONECT      O7     2 C3   HO7 
CONECT      O8     2 C4   HO8 
CONECT      O9     2 C1   C10 
CONECT      O10    2 C9   HO1 
CONECT      O11    2 C8   C13 
CONECT      O12    2 C13  C17 
CONECT      O13    2 C14  HO3 
CONECT      O14    2 C16  HO4 
CONECT      O15    2 C18  HO5 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HO6    1 O6  
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      HO1    1 O10 
CONECT      HO3    1 O13 
CONECT      HO4    1 O14 
CONECT      HO5    1 O15 
END
HET    KAN             69
HETNAM     KAN KANAMYCIN A
FORMUL      KAN    C18 H36 N4 O11

RESIDUE   KAP     30
CONECT      CA     4 C    CB  2HA  1HA  
CONECT      C      3 CA   OI1  OI2 
CONECT      OI1    2 C    HO1 
CONECT      OI2    1 C   
CONECT      CB     4 CA   CG  2HB  1HB  
CONECT      CG     4 CB   CD  2HG  1HG  
CONECT      CD     4 CG   CE  2HD  1HD  
CONECT      CE     4 CD   CZ  2HE  1HE  
CONECT      CZ     3 CE   CH   O   
CONECT      CH     4 CZ   CS   N    HH  
CONECT      CS     4 CH  3HS  2HS  1HS  
CONECT      O      1 CZ  
CONECT      N      3 CH  1H   2H   
xxCONECT      HO1    1 OI1 
CONECT     2HA     1 CA  
CONECT     1HA     1 CA  
CONECT     2HB     1 CB  
CONECT     1HB     1 CB  
CONECT     2HG     1 CG  
CONECT     1HG     1 CG  
CONECT     2HD     1 CD  
CONECT     1HD     1 CD  
CONECT     2HE     1 CE  
CONECT     1HE     1 CE  
CONECT      HH     1 CH  
CONECT     3HS     1 CS  
CONECT     2HS     1 CS  
CONECT     1HS     1 CS  
CONECT     1H      1 N   
CONECT     2H      1 N   
END
HET    KAP             30
HETNAM     KAP 7-KETO-8-AMINOPELARGONIC ACID
FORMUL      KAP    C9 H17 N1 O3

RESIDUE   KAR    115
CONECT      O1     1 C11 
CONECT      C11    3 O1   C10  O2  
CONECT      O2     2 C11  C9  
CONECT      C9     4 O2  1H9  2H9  3H9  
CONECT      C10    4 C11  C8   C12  C13 
CONECT      C12    3 C10  C14  C18 
CONECT      C14    3 C12  H14  C15 
CONECT      C15    3 C14  C16  C21 
CONECT      C18    3 C12  C17  O19 
CONECT      O19    2 C18  C20 
CONECT      C20    4 O19 1H20 2H20 3H20 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    3 C15  C17  N24 
CONECT      N24    3 C16  C25  C22 
CONECT      C25    4 N24 1H25 2H25 3H25 
CONECT      C22    4 N24  H22  C26  C21 
CONECT      C21    4 C15  C22  C23  C27 
CONECT      C23    4 C21  C31 1H23 2H23 
CONECT      C27    4 C21  C29  N30  H27 
CONECT      N30    3 C27  C34  C31 
CONECT      C34    4 N30  C33 1H34 2H34 
CONECT      C31    4 C23  N30 1H31 2H31 
CONECT      C29    4 C27  C28  C32  C35 
CONECT      C32    3 C29  H32  C33 
CONECT      C33    3 C34  C32  H33 
CONECT      C35    4 C29 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C26    4 C22  O61  C83  C28 
CONECT      C83    3 C26  N85  O4  
CONECT      O4     1 C83 
CONECT      C28    4 C29  C26 1H28 2H28 
CONECT      O61    2 C26  C24 
CONECT      C24    3 O61  O3   N85 
CONECT      O3     1 C24 
CONECT      N85    3 C83  C24  C19 
CONECT      C19    4 N85 1H19 2H19  C30 
CONECT      C30    4 C19 1H30 2H30 CL1  
CONECT     CL1     1 C30 
CONECT      C13    4 C10 1H13 2H13  C41 
CONECT      C41    4 C13  H41  C91  C92 
CONECT      C91    4 C41  N48 1H91 2H91 
CONECT      C92    4 C41  C46 1H92 2H92 
CONECT      C46    4 C92  O10  C95  C94 
CONECT      O10    2 C46  H10 
CONECT      C94    4 C46 1H94 2H94  C45 
CONECT      C45    4 C94 1H45 2H45 3H45 
CONECT      C95    4 C46 1H95 2H95  N48 
CONECT      N48    3 C91  C95  C90 
CONECT      C90    4 N48 1H90 2H90  C89 
CONECT      C89    4 C90 1H89 2H89  C7  
CONECT      C7     3 C89  C8   C3  
CONECT      C3     3 C7   C2   C4  
CONECT      C4     3 C3   N9   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      N9     3 C4   C8   HN9 
CONECT      C8     3 C10  C7   N9  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   C6   H1  
CONECT      C6     3 C5   C1   H6  
CONECT      H10    1 O10 
CONECT     1H95    1 C95 
CONECT     2H95    1 C95 
CONECT     1H90    1 C90 
CONECT     2H90    1 C90 
CONECT     1H89    1 C89 
CONECT     2H89    1 C89 
CONECT      HN9    1 N9  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H22    1 C22 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H27    1 C27 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H41    1 C41 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     1H94    1 C94 
CONECT     2H94    1 C94 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
END
HET    KAR            115
HETNAM     KAR 3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-
HETNAM   2 KAR OXAZOLIDINO-4-DEACETOXY-VINBLASTINE
FORMUL      KAR    C46 H56 N5 O7 CL1

RESIDUE   KBG     22
CONECT      OAK    2 CAJ HOAK 
CONECT      CAJ    4 OAK  CAI  CAD  HAJ 
CONECT      CAI    4 CAJ  CAH  OAL  HAI 
CONECT      OAL    2 CAI HOAL 
CONECT      CAH    3 CAI  CAB  OAG 
CONECT      OAG    1 CAH 
CONECT      CAB    4 CAH  OAC  OAA  HAB 
CONECT      OAA    2 CAB HOAA 
CONECT      OAC    2 CAB  CAD 
CONECT      CAD    4 CAJ  OAC  CAE  HAD 
CONECT      CAE    4 CAD  OAF 1HAE 2HAE 
CONECT      OAF    2 CAE HOAF 
CONECT     HOAF    1 OAF 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT      HAD    1 CAD 
CONECT      HAB    1 CAB 
CONECT     HOAA    1 OAA 
CONECT      HAI    1 CAI 
CONECT     HOAL    1 OAL 
CONECT      HAJ    1 CAJ 
CONECT     HOAK    1 OAK 
END
HET    KBG             22
HETSYN     KBG BETA-D-ARABINO-HEXOPYRANOS-2-ULOSE
HETNAM     KBG 2-KETO-BETA-D-GLUCOSE
FORMUL      KBG    C6 H10 O6

RESIDUE   KCP     39
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     3 C2   C3'  C4  
CONECT      C3'    4 C3  1H3' 2H3' 3H3' 
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   H5  
CONECT      C6     4 S1   N5   C7   H6  
CONECT      C7     4 C6   C8   N10  H7  
CONECT      C8     3 C7   O9A  O9B 
CONECT      O9A    1 C8  
CONECT      O9B    2 C8   HO9 
CONECT      N10    3 C7   C11  H10 
CONECT      C11    3 N10  O12  C13 
CONECT      O12    1 C11 
CONECT      C13    4 C11  C14 1H13 2H13 
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      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H10    1 N10 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
xxCONECT      HO9    1 O9B 
CONECT      H5     1 N5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO4    1 O4A 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
END
HET    KCP             39
HETSYN     KCP HYDROLYZED CEPHALOTHIN
HETNAM     KCP 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-
HETNAM   2 KCP METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      KCP    C14 H16 N2 O5 S2

RESIDUE   KCX     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HZ   CX  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CX     3 NZ   OX1  OX2 
CONECT      OXT    2 C    HXT 
CONECT      OX1    1 CX  
CONECT      OX2    2 CX   HX2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
xxCONECT      HXT    1 OXT 
CONECT      HX2    1 OX2 
END
HET    KCX             27
HETNAM     KCX LYSINE NZ-CARBOXYLIC ACID
FORMUL      KCX    C7 H14 N2 O4

RESIDUE   KDA     37
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    2 C1   H1A 
CONECT      O1B    1 C1  
CONECT      C2     4 C1   O2   O6   C3  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C5   O6   H6   C7  
CONECT      O6     2 C2   C6  
CONECT      C7     4 C6   H7   O7   C8  
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7  1H8  2H8   O8  
CONECT      O8     2 C8   HO8 
CONECT      O2     2 C2   C9  
CONECT      C9     4 O2  1H9  2H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10 1H11 2H11 
CONECT      H1A    1 O1A 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO8    1 O8  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    KDA             37
HETNAM     KDA (3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL
FORMUL      KDA    C11 H18 O8

RESIDUE   KDG     22
CONECT      O1B    2 H1B  C1  
CONECT      C1     4 O1B  C2  1H1C 2H1C 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HA  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HB  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      O5     1 C5  
CONECT      C5     3 C4   O5   C6  
CONECT      C6     3 C5   O6A  O6B 
CONECT      O6A    2 C6   H6A 
CONECT      O6B    1 C6  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H2     1 C2  
CONECT      H1B    1 O1B 
CONECT      H3     1 C3  
CONECT      HA     1 O2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      HB     1 O3  
xxCONECT      H6A    1 O6A 
END
HET    KDG             22
HETNAM     KDG 2-KETO-3-DEOXYGLUCONATE
FORMUL      KDG    C6 H10 O6

RESIDUE   KDO     30
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1   H1B 
CONECT      C2     4 C1   C3   O6   O2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4  1H3  2H3  
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  1H8  2H8  
CONECT      O8     2 C8   HO8 
CONECT      H1B    1 O1B 
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     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     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO8    1 O8  
END
HET    KDO             30
HETNAM     KDO 3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID
FORMUL      KDO    C8 H14 O8

RESIDUE   KE4     46
CONECT      P      4 OP1  OP2  OP3  OP4 
CONECT      OP1    1 P   
CONECT      OP2    2 P   HOP2 
CONECT      OP3    2 P   HOP3 
CONECT      OP4    2 P    C5A 
CONECT      C5A    4 OP4  C5  1H5A 2H5A 
CONECT      C5     3 C5A  C6   C4  
CONECT      C6     3 C5   N1   H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C5   C3   C4A 
CONECT      C4A    4 C4   N4A 1H4A 2H4A 
CONECT      N4A    3 C4A  CA  HN4A 
CONECT      CA     4 N4A  CB   C    HA  
CONECT      C      4 CA   N5  1H   2H   
CONECT      N5     3 C   1HN5 2HN5 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  HOE2 
CONECT     HOP2    1 OP2 
CONECT     HOP3    1 OP3 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     HN4A    1 N4A 
CONECT      HA     1 CA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT     HOE2    1 OE2 
END
HET    KE4             46
HETNAM     KE4 (4R)-5-AMINO-4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)
HETNAM   2 KE4 METHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID
FORMUL      KE4    C13 H22 N3 O7 P1

RESIDUE   KEF     45
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 3H18 2H18 1H18 
CONECT      O17    2 C18  N16 
CONECT      N16    2 O17  C13 
CONECT      C4'    3 C4   O4A  O4B 
CONECT      C3'    4 C3  2H3' 1H3'  O3' 
CONECT      C11    3 C13  N10  O12 
CONECT      C13    3 C14  N16  C11 
CONECT      C2     3 C3   S1   H2  
CONECT      C3     3 C3'  C2   C4  
CONECT      C4     4 C4'  C3   N5   H4  
CONECT      C6     4 N5   C7   S1   H6  
CONECT      C7     4 C6   N10  H7   C8  
CONECT      C8     3 C7   N5   O9  
CONECT      N10    3 C11  C7   H10 
CONECT      N5     3 C4   C6   C8  
CONECT      O4A    2 C4'  H4O 
CONECT      O4B    1 C4' 
CONECT      O12    1 C11 
CONECT      O9     1 C8  
CONECT      S1     2 C2   C6  
CONECT      O3'    2 C3'  C31 
CONECT      C31    3 O3'  O31  N31 
CONECT      O31    1 C31 
CONECT      N31    3 C31 1HN3 2HN3 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT     3H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     2H3'    1 C3' 
CONECT     1H3'    1 C3' 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H10    1 N10 
xxCONECT      H4O    1 O4A 
CONECT     1HN3    1 N31 
CONECT     2HN3    1 N31 
END
HET    KEF             45
HETSYN     KEF (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-
HETSYN   2 KEF (METHOXYIMINO)ACETAMIDO]-8-OXO-5-THIA-1-
HETSYN   3 KEF AZABICYCLO[4.2.0]OCT-3-ENE-2-CARBOXYLIC ACID; (6R,7R)-
HETSYN   4 KEF 3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYIMINO)
HETSYN   5 KEF ACETAMIDO] CEPH-3-EM-4-CARBOXYLIC ACID
HETNAM     KEF CEFUROXIME (OCT-3-ENE FORM)
FORMUL      KEF    C16 H16 N4 O8 S1

RESIDUE   KEG     53
CONECT      W1     6 O1   O23  O25  O27  O29  O17 
CONECT      W2     6 O2   O24  O26  O28  O30  O18 
CONECT      W3     6 O5   O25  O31  O33  O37  O21 
CONECT      W4     6 O6   O26  O31  O34  O38  O21 
CONECT      W5     6 O7   O23  O32  O35  O39  O17 
CONECT      W6     6 O8   O24  O32  O36  O40  O18 
CONECT      W7     6 O9   O29  O33  O41  O43  O19 
CONECT      W8     6 O10  O30  O34  O41  O44  O19 
CONECT      W9     6 O11  O27  O35  O42  O45  O17 
CONECT      W10    6 O12  O28  O36  O42  O46  O18 
CONECT      W11    6 O13  O39  O40  O43  O44  O19 
CONECT      W12    6 O14  O37  O38  O45  O46  O21 
CONECT      P1     4 O17  O18  O19  O21 
CONECT      O1     1 W1  
CONECT      O2     1 W2  
CONECT      O5     1 W3  
CONECT      O6     1 W4  
CONECT      O7     1 W5  
CONECT      O8     1 W6  
CONECT      O9     1 W7  
CONECT      O10    1 W8  
CONECT      O11    1 W9  
CONECT      O12    1 W10 
CONECT      O13    1 W11 
CONECT      O14    1 W12 
CONECT      O17    4 W1   W5   W9   P1  
CONECT      O18    4 W2   W6   W10  P1  
CONECT      O19    4 W7   W8   W11  P1  
CONECT      O21    4 W3   W4   W12  P1  
CONECT      O23    2 W1   W5  
CONECT      O24    2 W2   W6  
CONECT      O25    2 W1   W3  
CONECT      O26    2 W2   W4  
CONECT      O27    2 W1   W9  
CONECT      O28    2 W2   W10 
CONECT      O29    2 W1   W7  
CONECT      O30    2 W2   W8  
CONECT      O31    2 W3   W4  
CONECT      O32    2 W5   W6  
CONECT      O33    2 W3   W7  
CONECT      O34    2 W4   W8  
CONECT      O35    2 W5   W9  
CONECT      O36    2 W6   W10 
CONECT      O37    2 W3   W12 
CONECT      O38    2 W4   W12 
CONECT      O39    2 W5   W11 
CONECT      O40    2 W6   W11 
CONECT      O41    2 W7   W8  
CONECT      O42    2 W9   W10 
CONECT      O43    2 W7   W11 
CONECT      O44    2 W8   W11 
CONECT      O45    2 W9   W12 
CONECT      O46    2 W10  W12 
END
HET    KEG             53
HETNAM     KEG 12-TUNGSTOPHOSPHATE
FORMUL      KEG    O40 P1 W12 3-

RESIDUE   KET     40
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    3 C4   N    H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      N      2 C4A  CA  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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      HN1    1 N1  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT      H4A    1 C4A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HD2    1 OD2 
xxCONECT      HXT    1 OXT 
END
HET    KET             40
HETSYN     KET PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     KET 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 KET YLMETHYLENE)-AMINO]-SUCCINIC ACID
FORMUL      KET    C12 H16 N2 O9 P1 1+

RESIDUE   KEU     68
CONECT      O4     2 HO4  C21 
CONECT      C21    3 O4   O5   C20 
CONECT      O5     1 C21 
CONECT      C20    4 C21 1H20 2H20  C19 
CONECT      C19    4 C20 1H19 2H19  C17 
CONECT      C17    4 C19  H17  N    C18 
CONECT      N      3 C17  HN   C   
CONECT      C      3 N    O    C14 
CONECT      O      1 C   
CONECT      C14    3 C    C13  C15 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C13  H12  C11 
CONECT      C11    3 C12  C16  C10 
CONECT      C16    3 C11  H16  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C10    4 C11  H10  C1   C5  
CONECT      C1     4 C10 1H1  2H1   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3   H4   C9   C7  
CONECT      C9     3 C4   O1   N3  
CONECT      O1     1 C9  
CONECT      N3     3 C9   HN3  C8  
CONECT      C8     4 N3   H8   N2   N1  
CONECT      N2     3 C8  1HN2 2HN2 
CONECT      N1     3 C8   HN1  C7  
CONECT      C7     4 C4   N1   H7   N8  
CONECT      N8     3 C7  1HN8 2HN8 
CONECT      C5     4 C10  OA2  OA1  C6  
CONECT      OA2    2 C5   HA2 
CONECT      OA1    2 C5   HA1 
CONECT      C6     4 C5   F2   F1   F   
CONECT      F2     1 C6  
CONECT      F1     1 C6  
CONECT      F      1 C6  
CONECT      C18    3 C17  O3   O2  
CONECT      O3     1 C18 
CONECT      O2     2 C18  HO2 
CONECT      HO4    1 O4  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H17    1 C17 
CONECT      HN     1 N   
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H10    1 C10 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      HN3    1 N3  
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H7     1 C7  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT      HA2    1 OA2 
CONECT      HA1    1 OA1 
xxCONECT      HO2    1 O2  
END
HET    KEU             68
HETSYN     KEU 10-CF3C(OH)2-DDACTHF, HYDROLYZED FORM OF 10-
HETSYN   2 KEU TRIFLUOROACETYL-5,10-DIDEAZA-ACYCLIC-5,6,7,8-
HETSYN   3 KEU TETRAHYDROFOLIC ACID
HETNAM     KEU N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-
HETNAM   2 KEU OXOHEXAHYDROPYRIMIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-
HETNAM   3 KEU DIHYDROXYETHYL)BUTYL]BENZOYL}-D-GLUTAMIC ACID
FORMUL      KEU    C22 H30 N5 O8 F3

RESIDUE   KGR     20
CONECT      O1B    1 C1  
CONECT      O1A    1 C1  
CONECT      C1     3 O1B  O1A  C2  
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2  1HO2 
CONECT      C3     4 C2   O3   C4  1H3  
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      O5     1 C5  
CONECT      C5     4 C4   O5   C6  1H5  
CONECT      C6     3 C5   O6A  O6B 
CONECT      O6A    1 C6  
CONECT      O6B    1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1HO3    1 O3  
CONECT     1HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     1H5     1 C5  
END
HET    KGR             20
HETNAM     KGR 5-KETO-4-DEOXYGLUCARATE
FORMUL      KGR    C6 H7 O7 2-

RESIDUE   KGY     62
CONECT      S1     4 O4   N11  C2   O3  
CONECT      C2     3 S1   C5   C6  
CONECT      O3     1 S1  
CONECT      O4     1 S1  
CONECT      C5     3 C2   C8   N7  
CONECT      C6     3 C2   O9   C10 
CONECT      N7     2 C5   O9  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT      O9     2 C6   N7  
CONECT      C10    4 C6  1H10 2H10 3H10 
CONECT      N11    3 S1   C16  C12 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15  C18  C17 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 N11  C15 1H16 2H16 
CONECT      C17    3 C14  N20  O19 
CONECT      C18    4 C14  S21 1H18 2H18 
CONECT      O19    1 C17 
CONECT      N20    3 C17  O35 HN20 
CONECT      S21    4 C18  O23  O22  C24 
CONECT      O22    1 S21 
CONECT      O23    1 S21 
CONECT      C24    3 S21  C25  C29 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C26  O30  C28 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C24  C28  H29 
CONECT      O30    2 C27  C31 
CONECT      C31    4 O30  C32 1H31 2H31 
CONECT      C32    2 C31  C33 
CONECT      C33    2 C32  C34 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      O35    2 N20 HO35 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     HN20    1 N20 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     HO35    1 O35 
END
HET    KGY             62
HETNAM     KGY 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-
HETNAM   2 KGY [(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-
HETNAM   3 KGY HYDROXYPIPERIDINE-4-CARBOXAMIDE
FORMUL      KGY    C22 H27 N3 O8 S2

RESIDUE   KH1     81
CONECT      O2     2 C3   HO2 
CONECT      C1     4 C2   C10  O1   HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 O2   C2   C4   HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7   HC6 
CONECT      C7     3 C6   C8   HC7 
CONECT      C8     3 C7   C9   C14 
CONECT      C9     4 C8   C11 1HC9 2HC9 
CONECT      C10    3 C1   C5   C19 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    3 C10 1H19 2H19 
CONECT      O1     2 C1   HO1 
CONECT      C20    4 C17  O4   C21  H20 
CONECT      O4     2 C20  C22 
CONECT      C22    4 O4   C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C25    4 O3   C26  C27  C24 
CONECT      O3     2 C25  HO3 
CONECT      C26    4 C25  C29 1H26 2H26 
CONECT      C27    4 C25  C28 1H27 2H27 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 C26 1H29 2H29 3H29 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
END
HET    KH1             81
HETSYN     KH1 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO
HETSYN   2 KH1 VITAMIN D3
HETNAM     KH1 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-
HETNAM   2 KH1 METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-
HETNAM   3 KH1 METHYLENE-CYCLOHEXANE-1,3-DIOL
FORMUL      KH1    C29 H48 O4

RESIDUE   KHA     45
CONECT      O1     1 C8  
CONECT      C8     3 O1   N1   C6  
CONECT      N1     3 C8   C9   H1  
CONECT      C9     4 N1   C10 1H9C 2H9C 
CONECT      C10    4 C9   O2  1H10 2H10 
CONECT      O2     2 C10  H2  
CONECT      C6     3 C8   C3   C2  
CONECT      C3     3 C6   C1   H3  
CONECT      C1     3 C3   C4   HB  
CONECT      C2     3 C6   C5   HA  
CONECT      C5     3 C2   C4   H5  
CONECT      C4     3 C1   C5   C7  
CONECT      C7     4 C4   N2  1H7C 2H7C 
CONECT      N2     4 C7   C11  C16  C15 
CONECT      C11    4 N2  1H11 2H11 3H11 
CONECT      C16    4 N2   C12 1H16 2H16 
CONECT      C15    4 N2   C13 1H15 2H15 
CONECT      C13    4 C15  C14 1H13 2H13 
CONECT      C14    4 C13  C12 1H14 2H14 
CONECT      C12    4 C16  C14 1H12 2H12 
CONECT      H1     1 N1  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H2     1 O2  
CONECT      H3     1 C3  
CONECT      HA     1 C2  
CONECT      HB     1 C1  
CONECT      H5     1 C5  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    KHA             45
HETNAM     KHA 1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-
HETNAM   2 KHA METHYLPIPERIDINIUM
FORMUL      KHA    C16 H25 N2 O2

RESIDUE   KHO     37
CONECT      C1     4 O5   H1   O4   C2  
CONECT      O4     2 C1   HO4 
CONECT      C2     4 C1   C3   H2   O2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O1*  H3   C4  
CONECT      O1*    2 C3   C1* 
CONECT      C1*    4 O1*  O4*  H1*  C2* 
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  H6  
CONECT      O2*    2 C2*  H5  
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  H5* 
CONECT      C4     4 C3   H4   O6   C5  
CONECT      O6     2 C4   HO6 
CONECT      C5     4 C4  1H5  2H5   O5  
CONECT      O5     2 C1   C5  
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO6    1 O6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H1     1 C1  
CONECT      HO4    1 O4  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H2*    1 C2* 
CONECT      H5     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H6     1 O3* 
END
HET    KHO             37
HETSYN     KHO ARA-ALPHA(1,3)-XYL
HETNAM     KHO 4-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-
HETNAM   2 KHO YLOXY)-TETRAHYDRO-PYRAN-2,3,5-TRIOL
FORMUL      KHO    C10 H18 O9

RESIDUE   KHP     32
CONECT      O5*    2 H5*  C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  O1*  C2* 
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2*  H1  
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      O1*    2 C1*  C1' 
CONECT      C1'    3 O1*  C6'  C2' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C5'  N1' 
CONECT      N1'    3 C4'  O3'  O2' 
CONECT      O3'    1 N1' 
CONECT      O2'    1 N1' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT      H3'    1 C3' 
CONECT      H2'    1 C2' 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
END
HET    KHP             32
HETSYN     KHP 4-NITROPHENYL-ARA
HETNAM     KHP 2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-
HETNAM   2 KHP 3,4-DIOL
FORMUL      KHP    C11 H13 N1 O7

RESIDUE   KI2     43
CONECT      O1     2 C8   C19 
CONECT      C2     3 C3   C7   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C19 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C2   C6   H7  
CONECT      C8     3 O1   O9   N10 
CONECT      O9     1 C8  
CONECT      N10    3 C8   C11  H10 
CONECT      C11    4 N10  C12  C21  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
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 O1   C5  1H19 2H19 
CONECT      C21    4 C11  O22  C    H21 
CONECT      O22    2 C21  H22 
CONECT      C      3 C21  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      H21    1 C21 
CONECT      H22    1 O22 
CONECT      H11    1 C11 
CONECT      H10    1 N10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
END
HET    KI2             43
HETNAM     KI2 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC
HETNAM   2 KI2 ACID
FORMUL      KI2    C18 H19 N1 O5

RESIDUE   KIF     28
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   N9   N    H1  
CONECT      N9     3 C1   C8   H9  
CONECT      C8     3 N9   O8   C7  
CONECT      O8     1 C8  
CONECT      C7     3 C8   O7   N   
CONECT      O7     1 C7  
CONECT      N      3 C1   C7   C5  
CONECT      C5     4 C4   N    C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H9     1 N9  
END
HET    KIF             28
HETNAM     KIF KIFUNENSINE
FORMUL      KIF    C8 H12 N2 O6

RESIDUE   KIN     41
CONECT      C11    3 C13  C09  H11 
CONECT      C13    3 C11  C05  H13 
CONECT      C21    3 C22  C29  N19 
CONECT      C22    3 C21  C24  H22 
CONECT      C24    3 C22  C26  H24 
CONECT      C27    3 C26  C29  H27 
CONECT      C32    3 C33  C40  O31 
CONECT      C33    3 C32  C35  H33 
CONECT      C35    3 C33  N37  H35 
CONECT      F01    1 C02 
CONECT      C02    4 F01  F04  F03  C05 
CONECT      F03    1 C02 
CONECT      F04    1 C02 
CONECT      C05    3 C13  C02  C06 
CONECT      C06    3 C05  C08  H06 
CONECT      C08    3 C06  N15  C09 
CONECT      C09    3 C11  C08  H09 
CONECT      N15    3 C08  C17 HN15 
CONECT      C17    3 N15  O18  N19 
CONECT      O18    1 C17 
CONECT      N19    3 C21  C17 HN19 
CONECT      C26    3 C24  C27  O31 
CONECT      C29    3 C21  C27  H29 
CONECT      O31    2 C32  C26 
CONECT      N37    2 C35  C38 
CONECT      C38    3 N37  C40  H38 
CONECT      C40    3 C32  C38  H40 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H27    1 C27 
CONECT      H33    1 C33 
CONECT      H35    1 C35 
CONECT      H06    1 C06 
CONECT      H09    1 C09 
CONECT     HN15    1 N15 
CONECT     HN19    1 N19 
CONECT      H29    1 C29 
CONECT      H38    1 C38 
CONECT      H40    1 C40 
END
HET    KIN             41
HETNAM     KIN 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)
HETNAM   2 KIN PHENYL]UREA
FORMUL      KIN    C19 H14 N3 O2 F3

RESIDUE   KIR    117
CONECT      C2     3 C3   N1   O2  
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   N1  1H6  
CONECT      C7     3 C3   C8   O7  
CONECT      C8     3 C7   C9   C41 
CONECT      C20    4 C21  C19  O20 1H20 
CONECT      C21    3 C20  C22  C44 
CONECT      C24    3 C25  C23 1H24 
CONECT      C25    4 C24  N26 1H25 2H25 
CONECT      O4     2 C4  1H4  
CONECT      O7     1 C7  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    4 C13  C15  O18 1H14 
CONECT      C15    4 C14  C16  O15 1H15 
CONECT      C16    4 C15  C17  O16 1H16 
CONECT      C17    4 C16  C19  O18 1H17 
CONECT      C19    4 C20  C17  C42 1H19 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C24  C22 1H23 
CONECT      O15    2 C15 1HO5 
CONECT      N1     3 C2   C6  1H1  
CONECT      O2     1 C2  
CONECT      C41    4 C8  1H41 2H41 3H41 
CONECT      O16    2 C16 1HO6 
CONECT      O18    2 C14  C17 
CONECT      C42    4 C19 1H42 2H42 3H42 
CONECT      O20    2 C20  C43 
CONECT      C43    4 O20 1H43 2H43 3H43 
CONECT      C44    4 C21 1H44 2H44 3H44 
CONECT      N26    3 C25  C27 1H26 
CONECT      C27    3 N26  O27  C28 
CONECT      O27    1 C27 
CONECT      C45    4 C46  C28 1H45 2H45 
CONECT      C46    4 C45 1H46 2H46 3H46 
CONECT      C28    4 C27  C45  C29 1H28 
CONECT      C29    4 C28  O29  C30  O34 
CONECT      O29    2 C29 1H29 
CONECT      C30    4 C29  O30  C31 1H30 
CONECT      O30    2 C30 1HO0 
CONECT      C31    4 C30  O31  C32 1H31 
CONECT      O31    2 C31 1HO1 
CONECT      C32    4 C31  C47  C48  C33 
CONECT      C47    4 C32 1H47 2H47 3H47 
CONECT      C48    4 C32 1H48 2H48 3H48 
CONECT      C33    4 C32  O34  C35 1H33 
CONECT      O34    2 C29  C33 
CONECT      C35    3 C33  C36 1H35 
CONECT      C36    3 C35  C37 1H36 
CONECT      C37    3 C36  C38 1H37 
CONECT      C38    3 C37  C39 1H38 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT     1H1     1 N1  
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 O4  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H19    1 C19 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H20    1 C20 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 N26 
CONECT     1H28    1 C28 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H29    1 O29 
CONECT     1H30    1 C30 
CONECT     1H31    1 C31 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H33    1 C33 
CONECT     1H35    1 C35 
CONECT     1H36    1 C36 
CONECT     1H37    1 C37 
CONECT     1H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1HO5    1 O15 
CONECT     1HO6    1 O16 
CONECT     1HO0    1 O30 
CONECT     1HO1    1 O31 
END
HET    KIR            117
HETSYN     KIR MOCIMYCIN; DELVOMYCIN; MYC-8003
HETNAM     KIR KIRROMYCIN
FORMUL      KIR    C43 H60 N2 O12

RESIDUE   KIV     16
CONECT      O1     2 C1  1HO1 
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     3 C1   C3   O3  
CONECT      C3     4 C2   C4   C5  1HC3 
CONECT      C4     4 C3  1HC4 2HC4 3HC4 
CONECT      C5     4 C3  1HC5 2HC5 3HC5 
CONECT      O3     1 C2  
CONECT     1HO1    1 O1  
CONECT     1HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     3HC5    1 C5  
END
HET    KIV             16
HETSYN     KIV ALPHA-KETOISOVALERIC ACID; KETOVALINE
HETNAM     KIV 3-METHYL-2-OXOBUTANOIC ACID
FORMUL      KIV    C5 H8 O3

RESIDUE   KJ2     43
CONECT      C1     3 C2   C3   O8  
CONECT      C2     3 C1   C6  CL9  
CONECT      C3     3 C1   C4   H3  
CONECT      C4     3 C3   C5   O7  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C2   C5   H6  
CONECT      O7     2 C4   H7  
CONECT      O8     2 C1   H8  
CONECT     CL9     1 C2  
CONECT      C10    3 C5   C11  N14 
CONECT      C11    3 C10  C13  C15 
CONECT      N12    2 C13  N14 
CONECT      C13    3 C11  N12  H13 
CONECT      N14    3 C10  N12  H14 
CONECT      C15    3 C11  C16  C19 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C20  H17 
CONECT      C18    3 C19  C20  H18 
CONECT      C19    3 C15  C18  H19 
CONECT      C20    3 C17  C18  O21 
CONECT      O21    2 C20  C22 
CONECT      C22    4 O21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      N25    3 C24 1H25 2H25 
CONECT      H3     1 C3  
CONECT      H8     1 O8  
CONECT      H6     1 C6  
CONECT      H7     1 O7  
CONECT      H14    1 N14 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
END
HET    KJ2             43
HETNAM     KJ2 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-
HETNAM   2 KJ2 CHLOROBENZENE-1,3-DIOL
FORMUL      KJ2    C18 H18 N3 O3 CL1

RESIDUE   KLN     64
CONECT      N1     3 C1   C3   C4  
CONECT      C1     3 N1   N2   H1  
CONECT      N2     2 C1   C2  
CONECT      C2     3 N2   C3   H2  
CONECT      C3     3 N1   C2   H3  
CONECT      C4     4 N1   C5  1H4C 2H4C 
CONECT      C5     4 C4   O1   O2   C8  
CONECT      O1     2 C5   C6  
CONECT      C6     4 O1   C7   C14  H6  
CONECT      C7     4 C6   O2  1H7C 2H7C 
CONECT      O2     2 C5   C7  
CONECT      C8     3 C5   C9   C13 
CONECT      C9     3 C8   C10 CL2  
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     CL1     1 C11 
CONECT      C14    4 C6   O3  1H14 2H14 
CONECT      O3     2 C14  C15 
CONECT      C15    3 O3   C16  C20 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  N3  
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C15  C19  H20 
CONECT      N3     3 C18  C21  C24 
CONECT      C21    4 N3   C22 1H21 2H21 
CONECT      C22    4 C21  N4  1H22 2H22 
CONECT      N4     3 C22  C23  C25 
CONECT      C23    4 N4   C24 1H23 2H23 
CONECT      C24    4 N3   C23 1H24 2H24 
CONECT      C25    3 N4   O4   C26 
CONECT      O4     1 C25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     CL2     1 C9  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H20    1 C20 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    KLN             64
HETNAM     KLN 1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-
HETNAM   2 KLN IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)
HETNAM   3 KLN PIPERAZINE
FORMUL      KLN    C26 H28 N4 O4 CL2

RESIDUE   KMB     38
CONECT      C4     4 N4   C6  1H4  2H4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C6     3 C4   C1   C5  
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C9   C3  
CONECT      C3     3 C2   N3   C41 
CONECT      N3     2 C3   C8  
CONECT      C8     3 N3   N2   N1  
CONECT      N2     3 C8  1HN2 2HN2 
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  1H9  2H9  
CONECT      S1     2 C9   C10 
CONECT      C10    3 S1   C15  C11 
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     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H1     1 C1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
END
HET    KMB             38
HETNAM     KMB 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-
HETNAM   2 KMB QUINAZOLIN-4-ONE
FORMUL      KMB    C16 H16 N4 O1 S1

RESIDUE   KMP     31
CONECT      C1     3 H1   C2   C6  
CONECT      C2     3 C1   O30  C3  
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    3 C9   O27  C11 
CONECT      C11    3 C10  C14  O12 
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      C18    3 C17  C19  H18 
CONECT      C19    3 C14  C18  H19 
CONECT      O12    2 C4   C11 
CONECT      O13    1 C9  
CONECT      O24    2 C17  H24 
CONECT      O27    2 C10  H27 
CONECT      O29    2 C6   H29 
CONECT      O30    2 C2   H30 
CONECT      H30    1 O30 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H29    1 O29 
CONECT      H27    1 O27 
CONECT      H15    1 C15 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H24    1 O24 
CONECT      H18    1 C18 
END
HET    KMP             31
HETSYN     KMP KAEMPHEROL
HETNAM     KMP 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE
FORMUL      KMP    C15 H10 O6

RESIDUE   KMT     17
CONECT      C1     3 O1   O2   C2  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
CONECT      C2     3 C1   O5   C3  
CONECT      O5     1 C2  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   S1  
CONECT      S1     2 C4   C5  
CONECT      C5     4 S1  1H5  2H5  3H5  
CONECT      HO1    1 O1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    KMT             17
HETNAM     KMT 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID
FORMUL      KMT    C5 H8 O3 S1

RESIDUE   KNI     87
CONECT      C1     3 C2   N1   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C6  
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   N1   H5  
CONECT      C6     3 C3   C7   O1  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C4   C8   H9  
CONECT      C10    4 C11  O1  1H10 2H10 
CONECT      C11    3 C10  N2   O3  
CONECT      C12    4 C26  S1  1H12 2H12 
CONECT      C13    3 C26  N3   O6  
CONECT      C14    4 C15  C16  N3   H14 
CONECT      C15    4 C14  C17  O2   H15 
CONECT      C16    4 C14  C28 1H16 2H16 
CONECT      C17    3 C15  N4   O4  
CONECT      C18    4 C19  C21  N4   H18 
CONECT      C19    4 C18  S2  1H19 2H19 
CONECT      C20    4 N4   S2  1H20 2H20 
CONECT      C21    3 C18  N5   O5  
CONECT      C22    4 C23  C24  C25  N5  
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 C22 1H24 2H24 3H24 
CONECT      C25    4 C22 1H25 2H25 3H25 
CONECT      C26    4 C12  C13  N2   H26 
CONECT      C27    4 S1  1H27 2H27 3H27 
CONECT      C28    3 C16  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      N1     2 C1   C5  
CONECT      N2     3 C11  C26  HN2 
CONECT      N3     3 C13  C14  HN3 
CONECT      N4     3 C17  C18  C20 
CONECT      N5     3 C21  C22  HN5 
CONECT      O1     2 C6   C10 
CONECT      O2     2 C15  HO2 
CONECT      O3     1 C11 
CONECT      O4     1 C17 
CONECT      O5     1 C21 
CONECT      O6     1 C13 
CONECT      S1     2 C12  C27 
CONECT      S2     2 C19  C20 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN5    1 N5  
CONECT      HO2    1 O2  
END
HET    KNI             87
HETSYN     KNI KNI-272
HETNAM     KNI (N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYACETYL-
HETNAM   2 KNI METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE
FORMUL      KNI    C33 H41 N5 O6 S2

RESIDUE   KO4     13
CONECT      K      4 O1   O2   O3   O4  
CONECT      O1     3 K   1H1  2H1  
CONECT      O2     3 K   1H2  2H2  
CONECT      O3     3 K   1H3  2H3  
CONECT      O4     3 K   1H4  2H4  
CONECT     1H1     1 O1  
CONECT     2H1     1 O1  
CONECT     1H2     1 O2  
CONECT     2H2     1 O2  
CONECT     1H3     1 O3  
CONECT     2H3     1 O3  
CONECT     1H4     1 O4  
CONECT     2H4     1 O4  
END
HET    KO4             13
HETNAM     KO4 POTASSIUM ION, 4 WATERS COORDINATED
FORMUL      KO4    H8 O4 K1 1+

RESIDUE   KOJ     16
CONECT      C1     3 O5   H1   C2  
CONECT      C2     3 C1   O2   C3  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   O5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O2     2 C2   H2  
CONECT      O3     1 C3  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      H4     1 C4  
CONECT      H2     1 O2  
CONECT      H1     1 C1  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    KOJ             16
HETNAM     KOJ 5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE
FORMUL      KOJ    C6 H6 O4

RESIDUE   KOR     32
CONECT      OAO    2 CAN  HAO 
CONECT      CAN    3 OAO  OAQ  CAJ 
CONECT      OAQ    1 CAN 
CONECT      CAJ    4 CAN  NAK  CAI  HAJ 
CONECT      NAK    3 CAJ 1HAK 2HAK 
CONECT      CAI    4 CAJ  CAH 1HAI 2HAI 
CONECT      C      3 O    OXT  CA  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      N      3 CA  1HN  2HN  
CONECT      OAA    1 SAE 
CONECT      CAH    4 CAI  SAG 1HAH 2HAH 
CONECT      SAG    2 CAH  NAF 
CONECT      NAF    3 SAG  SAE  HAF 
CONECT      SAE    3 OAA  NAF  CB  
CONECT      CB     4 SAE  CA  1HBC 2HBC 
CONECT      CA     4 C    N    CB   HA  
CONECT      HAO    1 OAO 
CONECT      HAJ    1 CAJ 
CONECT     1HAK    1 NAK 
CONECT     2HAK    1 NAK 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HAF    1 NAF 
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HXT    1 OXT 
END
HET    KOR             32
HETSYN     KOR N-THIOSULFOXIMIDE
HETNAM     KOR L-HOMOCYSTEINE-S-N-S-L-CYSTEINE
FORMUL      KOR    C7 H15 N3 O5 S2

RESIDUE   KOS     92
CONECT      C27    4 O6  1H27 2H27 3H27 
CONECT      O6     2 C27  C12 
CONECT      C12    4 O6   C13  C11  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C28  C15  H14 
CONECT      C28    4 C14 1H28 2H28 3H28 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  C17  C21 
CONECT      C17    3 C16  N29  C18 
CONECT      N29    3 C17  C30  H29 
CONECT      C30    4 N29  C31 1H30 2H30 
CONECT      C31    4 C30  N32 1H31 2H31 
CONECT      N32    3 C31  C33  C34 
CONECT      C33    4 N32 1H33 2H33 3H33 
CONECT      C34    4 N32 1H34 2H34 3H34 
CONECT      C18    3 C17  O8   C19 
CONECT      O8     1 C18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  N1   C21 
CONECT      N1     3 C20  C1   HN1 
CONECT      C1     3 N1   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     3 C1   C22  C3  
CONECT      C22    4 C2  1H22 2H22 3H22 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     4 C5   O2   C7   H6  
CONECT      O2     2 C6   C23 
CONECT      C23    4 O2  1H23 2H23 3H23 
CONECT      C7     4 C6   O3   C8   H7  
CONECT      O3     2 C7   C24 
CONECT      C24    3 O3   N2   O4  
CONECT      N2     3 C24 1HN2 2HN2 
CONECT      O4     1 C24 
CONECT      C8     3 C7   C25  C9  
CONECT      C25    4 C8  1H25 2H25 3H25 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    4 C9   C26  C11  H10 
CONECT      C26    4 C10 1H26 2H26 3H26 
CONECT      C11    4 C12  C10  O5   H11 
CONECT      O5     2 C11  HO5 
CONECT      C21    3 C16  C20  O9  
CONECT      O9     1 C21 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H29    1 N29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H19    1 C19 
CONECT      HN1    1 N1  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H7     1 C7  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H11    1 C11 
CONECT      HO5    1 O5  
END
HET    KOS             92
HETSYN     KOS 17-DMAG
HETNAM     KOS 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-
HETNAM   2 KOS GELDANAMYCIN
FORMUL      KOS    C32 H48 N4 O8

RESIDUE   KPA     21
CONECT      OA     1 CA  
CONECT      CA     3 OA   C    CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CP  
CONECT      CP     4 CG  1HP  2HP   P   
CONECT      P      4 CP   O1   O2   O3  
CONECT      O1     1 P   
CONECT      O2     2 P    HO2 
CONECT      O3     2 P    HO3 
xxCONECT      HO     1 O   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HP     1 CP  
CONECT     2HP     1 CP  
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
END
HET    KPA             21
HETNAM     KPA 2-OXO-5-PHOSPHONOPENTANOIC ACID
FORMUL      KPA    C5 H9 O6 P1

RESIDUE   KPC     21
CONECT      CAK    4 CAJ 1HAK 2HAK 3HAK 
CONECT      CAJ    3 CAK  OAC  CAI 
CONECT      OAC    1 CAJ 
CONECT      CAI    4 CAJ  SAH 1HAI 2HAI 
CONECT      SAH    2 CAI  CAG 
CONECT      CAG    4 SAH  CAF 1HAG 2HAG 
CONECT      CAF    4 CAG  SAE 1HAF 2HAF 
CONECT      SAE    4 CAF  OAD  OAL  OAB 
CONECT      OAD    1 SAE 
CONECT      OAL    2 SAE 1HAL 
CONECT      OAB    1 SAE 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     3HAK    1 CAK 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAL    1 OAL 
END
HET    KPC             21
HETNAM     KPC (2-[2-KETOPROPYLTHIO]ETHANESULFONATE
FORMUL      KPC    C5 H10 O4 S2

RESIDUE   KPH     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   P    HA  
CONECT      P      3 CA   O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HNZ 2HNZ 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HNZ    1 NZ  
CONECT     2HNZ    1 NZ  
xxCONECT     2HOP    1 O2P 
END
HET    KPH             24
HETNAM     KPH LYSINE PHOSPHINIC ACID GROUP
FORMUL      KPH    C5 H14 N2 O2 P1

RESIDUE   KPL     20
CONECT      O2     1 C5  
CONECT      C5     3 O2   C6   C2  
CONECT      C6     3 C5   O4   O3  
CONECT      O4     1 C6  
CONECT      O3     2 C6   HO3 
CONECT      C2     4 C5   C3   C1   C4  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C4     4 C2   O1  1H4  2H4  
CONECT      O1     2 C4   HO1 
xxCONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    KPL             20
HETSYN     KPL 2-DEHYDROPANTOATE
HETNAM     KPL KETOPANTOATE
FORMUL      KPL    C6 H10 O4

RESIDUE   KR       1
CONECT     KR      0
END
HET    KR               1
HETNAM     KR  KRYPTON
FORMUL      KR     KR1

RESIDUE   KRA     33
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   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C4   C8  1H7  2H7  
CONECT      C8     3 C7   O2   C9  
CONECT      O2     1 C8  
CONECT      C9     3 C8   O3   C10 
CONECT      O3     1 C9  
CONECT      C10    4 C9   C11 1H10 2H10 
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      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    KRA             33
HETSYN     KRA 1-(4-HYDROXY-PHENYL)-4-PHENYL-BUTANE-2,3-DIONE
HETNAM     KRA KURASOIN A
FORMUL      KRA    C16 H14 O3

RESIDUE   KRB     36
CONECT      C1     3 C3   C10  H1  
CONECT      C3     3 C1   C5   H3  
CONECT      C5     3 C3   C7   H5  
CONECT      C7     3 C5   C9   H7  
CONECT      C9     3 C7   C10  C15 
CONECT      C10    3 C1   C9   N11 
CONECT      N11    3 C10  C13  H11 
CONECT      C13    3 N11  C15  H13 
CONECT      C15    3 C9   C13  C16 
CONECT      C16    4 C15  C19 1H16 2H16 
CONECT      C19    3 C16  O21  C23 
CONECT      O21    1 C19 
CONECT      C23    3 C19  O24  C25 
CONECT      O24    1 C23 
CONECT      C25    4 C23  C28 1H25 2H25 
CONECT      C28    3 C25  C29  C37 
CONECT      C29    3 C28  C31  H29 
CONECT      C31    3 C29  C33  H31 
CONECT      C33    3 C31  C35  H33 
CONECT      C35    3 C33  C37  H35 
CONECT      C37    3 C28  C35  H37 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H11    1 N11 
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H29    1 C29 
CONECT      H31    1 C31 
CONECT      H33    1 C33 
CONECT      H35    1 C35 
CONECT      H37    1 C37 
END
HET    KRB             36
HETSYN     KRB 1-(2H-INDOL-3-YL)-4-PHENYL-BUTANE-2,3-DIONE
HETNAM     KRB KURASOIN B
FORMUL      KRB    C18 H15 N1 O2

RESIDUE   KRI     34
CONECT      O      1 C   
CONECT      C      3 O    OXT  CA  
CONECT      OXT    2 C    HXT 
CONECT      CA     4 C    CB   N    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   C5  
CONECT      C5     4 SD   C4  1H5  2H5  
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  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT      HXT    1 OXT 
END
HET    KRI             34
HETNAM     KRI (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]
HETNAM   2 KRI MERCAPTO-BUTYRIC ACID
FORMUL      KRI    C9 H17 N1 O6 S1

RESIDUE   KSA     56
CONECT      O3     1 C22 
CONECT      C22    3 O3   C1   O5  
CONECT      O5     2 C22  C26 
CONECT      C26    4 O5  1H26 2H26 3H26 
CONECT      C1     4 C22  O4   C27  C2  
CONECT      O4     2 C1   HO4 
CONECT      C2     4 C1   O1   N1   C25 
CONECT      O1     2 C2   C24 
CONECT      C25    4 C2  1H25 2H25 3H25 
CONECT      N1     3 C2   C10  C3  
CONECT      C3     3 N1   C4   C8  
CONECT      C4     3 C3   N2   C5  
CONECT      N2     3 C4   C17  C24 
CONECT      C24    4 O1   N2   C27  H24 
CONECT      C27    4 C1   C24 1H27 2H27 
CONECT      C17    3 N2   C18  C16 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C16  H21 
CONECT      C16    3 C17  C21  C5  
CONECT      C5     3 C4   C16  C6  
CONECT      C6     3 C5   C7   C15 
CONECT      C15    3 C6   O2   N3  
CONECT      O2     1 C15 
CONECT      C7     3 C6   C8   C23 
CONECT      C23    4 C7   N3  1H23 2H23 
CONECT      N3     3 C15  C23  HN3 
CONECT      C8     3 C3   C7   C9  
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 N1   C9   C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C14    3 C9   H14  C13 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      HO4    1 O4  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H24    1 C24 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      HN3    1 N3  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    KSA             56
HETNAM     KSA K-252A
FORMUL      KSA    C27 H21 N3 O5

RESIDUE   KSG     51
CONECT      C1     4 O7   O1   C12  H1  
CONECT      O1     2 C1   C2  
CONECT      C2     4 O1   C7   C3   H2  
CONECT      C3     4 C2   C4   O2   H3  
CONECT      O2     2 C3   HO2 
CONECT      C4     4 C3   O3   C5   H4  
CONECT      O3     2 C4   HO3 
CONECT      C5     4 C4   C6   O4   H5  
CONECT      O4     2 C5   HO4 
CONECT      C6     4 C5   O5   C7   H6  
CONECT      O5     2 C6   HO5 
CONECT      C7     4 C2   C6   O6   H7  
CONECT      O6     2 C7   HO6 
CONECT      O7     2 C1   C8  
CONECT      C8     4 O7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11  N2   H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C1   C11  N1   H12 
CONECT      N1     3 C12 1HN1 2HN1 
CONECT      N2     3 C10  C13  HN2 
CONECT      C13    3 N2   N3   C14 
CONECT      N3     2 C13  HN3 
CONECT      C14    3 C13  O8   O9  
CONECT      O8     1 C14 
CONECT      O9     2 C14  HO9 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
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      H6     1 C6  
CONECT      HO5    1 O5  
CONECT      H7     1 C7  
CONECT      HO6    1 O6  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
xxCONECT      HO9    1 O9  
END
HET    KSG             51
HETSYN     KSG KASUGAMYCIN
HETNAM     KSG (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL
HETNAM   2 KSG 2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-
HETNAM   3 KSG TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE
FORMUL      KSG    C14 H25 N3 O9

RESIDUE   KT3     96
CONECT     2N      32CA  2H   1CD  
CONECT     1CD     32N   1OE1 1CG  
CONECT     1OE1    11CD  
CONECT     1CG     41CD  1CB  1HG1 1HG2 
CONECT     1CB     41CG  1CA  1HB1 1HB2 
CONECT     1CA     41CB  1C   1HA  1N   
CONECT     1C      31CA  1OXT 1O   
CONECT     1OXT    21C   1HXT 
CONECT     1O      11C   
CONECT     1N      31CA  1H    C   
CONECT      C      31N    O    C14 
CONECT      O      1 C   
CONECT      C14    3 C    C15  C13 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  H16  C11 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C16  C12  C10 
CONECT      C10    4 C11  C5   C1   H10 
CONECT      C5     4 C10  C6   OA2  OA1 
CONECT      C6     4 C5   F2   F1   F3  
CONECT      F2     1 C6  
CONECT      F1     1 C6  
CONECT      F3     1 C6  
CONECT      OA2    2 C5   HA2 
CONECT      OA1    2 C5   HA1 
CONECT      C1     4 C10  C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C7   C9  
CONECT      C7     3 C4   N8   N1  
CONECT      N8     3 C7  1HN8 2HN8 
CONECT      C9     3 C4   O1   N3  
CONECT      O1     2 C9   HO1 
CONECT      N3     2 C9   C8  
CONECT      C8     3 N3   N2   N1  
CONECT      N2     3 C8  1HN2 2HN2 
CONECT      N1     2 C7   C8  
CONECT     3OE2    23HE2 3CD  
CONECT     3OE1    13CD  
CONECT     3CD     33OE2 3OE1 3CG  
CONECT     3CG     43CD  3CB  3HG1 3HG2 
CONECT     3CB     43CG  3CA  3HB1 3HB2 
CONECT     3CA     43CB  3C   3HA  3N   
CONECT     3C      33CA  3OXT 3O   
CONECT     3O      13C   
CONECT     3OXT    23C   3HXT 
CONECT     3N      33CA  3H   2CD  
CONECT     2OE1    12CD  
CONECT     2CD     33N   2OE1 2CG  
CONECT     2CG     42CD  2CB  2HG1 2HG2 
CONECT     2CB     42CG  2CA  2HB1 2HB2 
CONECT     2CA     42N   2CB  2C   2HA  
CONECT     2C      32CA  2OXT 2O   
CONECT     2O      12C   
CONECT     2OXT    22C   2HXT 
CONECT     2H      12N   
CONECT     1HG1    11CG  
CONECT     1HG2    11CG  
CONECT     1HB1    11CB  
CONECT     1HB2    11CB  
CONECT     1HA     11CA  
CONECT     1HXT    11OXT 
CONECT     1H      11N   
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      HA1    1 OA1 
CONECT      HA2    1 OA2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO1    1 O1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     3HE2    13OE2 
CONECT     3HG1    13CG  
CONECT     3HG2    13CG  
CONECT     3HB1    13CB  
CONECT     3HB2    13CB  
CONECT     3HA     13CA  
CONECT     3HXT    13OXT 
CONECT     3H      13N   
CONECT     2HG1    12CG  
CONECT     2HG2    12CG  
CONECT     2HB1    12CB  
CONECT     2HB2    12CB  
CONECT     2HA     12CA  
CONECT     2HXT    12OXT 
END
HET    KT3             96
HETNAM     KT3 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-
HETNAM   2 KT3 1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-
HETNAM   3 KT3 BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID
FORMUL      KT3    C32 H40 N7 O14 F3

RESIDUE   KT5    128
CONECT     2N      32CA  2H   1CD  
CONECT     1CD     32N   1OE1 1CG  
CONECT     1OE1    11CD  
CONECT     1CG     41CD  1CB  1HG1 1HG2 
CONECT     1CB     41CG  1CA  1HB1 1HB2 
CONECT     1CA     41CB  1C   1HA  1N   
CONECT     1C      31CA  1OXT 1O   
CONECT     1OXT    21C   1HXT 
CONECT     1O      11C   
CONECT     1N      31CA  1H    C   
CONECT      C      31N    O    C14 
CONECT      O      1 C   
CONECT      C14    3 C    C15  C13 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  H16  C11 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C16  C12  C10 
CONECT      C10    4 C11  C5   C1   H10 
CONECT      C5     4 C10  C6   OA2  OA1 
CONECT      C6     4 C5   F2   F1   F3  
CONECT      F2     1 C6  
CONECT      F1     1 C6  
CONECT      F3     1 C6  
CONECT      OA2    2 C5   HA2 
CONECT      OA1    2 C5   HA1 
CONECT      C1     4 C10  C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C7   C9  
CONECT      C7     3 C4   N8   N1  
CONECT      N8     3 C7  1HN8 2HN8 
CONECT      C9     3 C4   O1   N3  
CONECT      O1     2 C9   HO1 
CONECT      N3     2 C9   C8  
CONECT      C8     3 N3   N2   N1  
CONECT      N2     3 C8  1HN2 2HN2 
CONECT      N1     2 C7   C8  
CONECT     5OE1    15CD  
CONECT     5OE2    25HE2 5CD  
CONECT     5CD     35OE1 5OE2 5CG  
CONECT     5CG     45CD  5CB  5HG1 5HG2 
CONECT     5CB     45CG  5CA  5HB1 5HB2 
CONECT     5CA     45CB  5C   5HA  5N   
CONECT     5C      35CA  5OXT 5O   
CONECT     5O      15C   
CONECT     5OXT    25C   5HXT 
CONECT     5N      35CA  5H   4CD  
CONECT     4OE1    14CD  
CONECT     4CD     35N   4OE1 4CG  
CONECT     4CG     44CD  4CB  4HG1 4HG2 
CONECT     4CB     44CG  4CA  4HB1 4HB2 
CONECT     4CA     44CB  4C   4HA  4N   
CONECT     4C      34CA  4OXT 4O   
CONECT     4O      14C   
CONECT     4OXT    24C   4HXT 
CONECT     4N      34CA  4H   3CD  
CONECT     3OE1    13CD  
CONECT     3CD     34N   3OE1 3CG  
CONECT     3CG     43CD  3CB  3HG1 3HG2 
CONECT     3CB     43CG  3CA  3HB1 3HB2 
CONECT     3CA     43CB  3C   3HA  3N   
CONECT     3C      33CA  3OXT 3O   
CONECT     3O      13C   
CONECT     3OXT    23C   3HXT 
CONECT     3N      33CA  3H   2CD  
CONECT     2OE1    12CD  
CONECT     2CD     33N   2OE1 2CG  
CONECT     2CG     42CD  2CB  2HG1 2HG2 
CONECT     2CB     42CG  2CA  2HB1 2HB2 
CONECT     2CA     42N   2CB  2C   2HA  
CONECT     2C      32CA  2OXT 2O   
CONECT     2O      12C   
CONECT     2OXT    22C   2HXT 
CONECT     2H      12N   
CONECT     1HG1    11CG  
CONECT     1HG2    11CG  
CONECT     1HB1    11CB  
CONECT     1HB2    11CB  
CONECT     1HA     11CA  
CONECT     1HXT    11OXT 
CONECT     1H      11N   
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      HA1    1 OA1 
CONECT      HA2    1 OA2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO1    1 O1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     5HE2    15OE2 
CONECT     5HG1    15CG  
CONECT     5HG2    15CG  
CONECT     5HB1    15CB  
CONECT     5HB2    15CB  
CONECT     5HA     15CA  
CONECT     5HXT    15OXT 
CONECT     5H      15N   
CONECT     4HG1    14CG  
CONECT     4HG2    14CG  
CONECT     4HB1    14CB  
CONECT     4HB2    14CB  
CONECT     4HA     14CA  
CONECT     4HXT    14OXT 
CONECT     4H      14N   
CONECT     3HG1    13CG  
CONECT     3HG2    13CG  
CONECT     3HB1    13CB  
CONECT     3HB2    13CB  
CONECT     3HA     13CA  
CONECT     3HXT    13OXT 
CONECT     3H      13N   
CONECT     2HG1    12CG  
CONECT     2HG2    12CG  
CONECT     2HB1    12CB  
CONECT     2HB2    12CB  
CONECT     2HA     12CA  
CONECT     2HXT    12OXT 
END
HET    KT5            128
HETNAM     KT5 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-
HETNAM   2 KT5 1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-
HETNAM   3 KT5 BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-
HETNAM   4 KT5 GAMMA-GLUTAMYL-GLUTAMIC ACID
FORMUL      KT5    C42 H54 N9 O20 F3

RESIDUE   KTA     23
CONECT      C8     3 C7   O1   O2  
CONECT      O1     2 C8   HA  
CONECT      O2     1 C8  
CONECT      C7     4 C8   C1  1H7C 2H7C 
CONECT      C1     4 C7   C6   C2   H1  
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   C4   O3  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C1   C5  1H6C 2H6C 
CONECT      O3     1 C3  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H1     1 C1  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
xxCONECT      HA     1 O1  
END
HET    KTA             23
HETNAM     KTA (S)-CYCLOHEXANONE-2-ACETATE
FORMUL      KTA    C8 H12 O3

RESIDUE   KTH     10
CONECT      S1     2 C5   C2  
CONECT      O2     1 C2' 
CONECT      C5     3 S1   C4   H5  
CONECT      C2     3 S1   C2'  N3  
CONECT      C2'    3 O2   C2   H2' 
CONECT      C4     3 C5   N3   H4  
CONECT      N3     2 C2   C4  
CONECT      H5     1 C5  
CONECT      H2'    1 C2' 
CONECT      H4     1 C4  
END
HET    KTH             10
HETNAM     KTH 2-KETOTHIAZOLE
FORMUL      KTH    C4 H3 N1 O1 S1

RESIDUE   KTN     64
CONECT      N1     3 C1   C3   C4  
CONECT      C1     3 N1   N2   HC1 
CONECT      N2     2 C1   C2  
CONECT      C2     3 N2   C3   HC2 
CONECT      C3     3 N1   C2   HC3 
CONECT      C4     4 N1   C5  1HC4 2HC4 
CONECT      C5     4 C4   O1   O2   C8  
CONECT      O1     2 C5   C6  
CONECT      C6     4 O1   C7   C14  HC6 
CONECT      C7     4 C6   O2  1HC7 2HC7 
CONECT      O2     2 C5   C7  
CONECT      C8     3 C5   C9   C13 
CONECT      C9     3 C8   C10 CL2  
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     CL1     1 C11 
CONECT      C14    4 C6   O3  1H14 2H14 
CONECT      O3     2 C14  C15 
CONECT      C15    3 O3   C16  C20 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  N3  
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C15  C19  H20 
CONECT      N3     3 C18  C21  C24 
CONECT      C21    4 N3   C22 1H21 2H21 
CONECT      C22    4 C21  N4  1H22 2H22 
CONECT      N4     3 C22  C25  C23 
CONECT      C23    4 N4   C24 1H23 2H23 
CONECT      C24    4 N3   C23 1H24 2H24 
CONECT      C25    3 N4   O4   C26 
CONECT      O4     1 C25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     CL2     1 C9  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC6    1 C6  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    KTN             64
HETSYN     KTN KETOCONAZOLE
HETNAM     KTN CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-
HETNAM   2 KTN IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)
HETNAM   3 KTN PIPERAZINE
FORMUL      KTN    C26 H28 N4 O4 CL2

RESIDUE   KTP     44
CONECT      P1     4 O1   C1   O3   O4  
CONECT      O1     1 P1  
CONECT      O2     1 C2  
CONECT      C1     4 P1   C14  C2   HC1 
CONECT      C2     3 O2   C1   C3  
CONECT      O3     2 P1   HO3 
CONECT      O4     2 P1   HO4 
CONECT      C3     3 C2   C4   C12 
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 C7   C9   HC8 
CONECT      C9     3 C8   C10  HC9 
CONECT      C10    3 C5   C9   C11 
CONECT      C11    3 C10  C12 HC11 
CONECT      C12    3 C3   C11 HC12 
CONECT      C13    3 C14  C22 HC13 
CONECT      C14    3 C1   C13  C15 
CONECT      C15    3 C14  C16  C20 
CONECT      C16    3 C15  C17 HC16 
CONECT      C17    3 C16  C18 HC17 
CONECT      C18    3 C17  C19 HC18 
CONECT      C19    3 C18  C20 HC19 
CONECT      C20    3 C15  C19  C21 
CONECT      C21    3 C20  C22 HC21 
CONECT      C22    3 C13  C21 HC22 
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT     HC11    1 C11 
CONECT     HC12    1 C12 
CONECT      HC4    1 C4  
CONECT      HC1    1 C1  
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
CONECT     HC13    1 C13 
CONECT     HC22    1 C22 
CONECT     HC21    1 C21 
CONECT     HC19    1 C19 
CONECT     HC18    1 C18 
CONECT     HC17    1 C17 
CONECT     HC16    1 C16 
END
HET    KTP             44
HETSYN     KTP BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID
HETNAM     KTP (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-
HETNAM   2 KTP PHOSPHONIC ACID
FORMUL      KTP    C22 H17 O4 P1

RESIDUE   KWT     55
CONECT      C1     4 O1   C9   C23  HC1 
CONECT      O1     2 C1   C2  
CONECT      C9     4 C1   C4   C8   C10 
CONECT      C23    4 C1   O8  1H23 2H23 
CONECT      C2     3 O1   O2   C3  
CONECT      O2     1 C2  
CONECT      C3     3 C2   C4   C19 
CONECT      C4     3 C9   C3   C5  
CONECT      C19    3 C3   O5   H19 
CONECT      C5     3 C4   C6   O5  
CONECT      C6     3 C5   O3   C7  
CONECT      O5     2 C19  C5  
CONECT      O3     1 C6  
CONECT      C7     3 C6   C8   C15 
CONECT      O6     2 C11  C21 
CONECT      C11    4 O6   C8   C12  H11 
CONECT      C21    3 O6   O7   C22 
CONECT      C8     3 C9   C7   C11 
CONECT      C15    4 C7   C13  C16  H15 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C15  C12  C14  C18 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C18    3 C13  C17  O4  
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      O4     1 C18 
CONECT      O7     1 C21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      O8     2 C23  C24 
CONECT      C24    4 O8  1H24 2H24 3H24 
CONECT      HC1    1 C1  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H19    1 C19 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    KWT             55
HETSYN     KWT [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,
HETSYN   2 KWT 10,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL
HETSYN   3 KWT -3H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,
HETSYN   4 KWT TRIONE; WORTMANNIN
HETNAM     KWT (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)
HETNAM   2 KWT METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-
HETNAM   3 KWT DECAHYDRO-3H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-
HETNAM   4 KWT 11-YL ACETATE
FORMUL      KWT    C23 H24 O8

RESIDUE   KY1     25
CONECT      CA     4 CB   C   1HAC 2HAC 
CONECT      CB     4 CA   C1  1HBC 2HBC 
CONECT      CG     3 CD1  CD2  N1  
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  C1  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      C1     3 CB   CD2  O2  
CONECT      O2     1 C1  
CONECT      N1     3 CG  1H1N 2H1N 
CONECT     1HAC    1 CA  
CONECT     2HAC    1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HD1    1 CD1 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT      HE1    1 CE1 
CONECT      HZ     1 CZ  
CONECT      HE2    1 CE2 
xxCONECT      HXT    1 OXT 
END
HET    KY1             25
HETNAM     KY1 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
FORMUL      KY1    C10 H11 N1 O3

RESIDUE   KYN     27
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   C1  
CONECT      CG     3 CD1  CD2  N1  
CONECT      CD1    3 CG   CE1 1HD  
CONECT      CE1    3 CD1  CZ  1HE  
CONECT      CZ     3 CE1  CE2  HZ  
CONECT      CE2    3 CZ   CD2 2HE  
CONECT      CD2    3 CG   CE2  C1  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      C1     3 CB   CD2  O2  
CONECT      O2     1 C1  
CONECT      N1     3 CG  1H1  2H1  
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     2HE     1 CE2 
CONECT      HZ     1 CZ  
CONECT     1HE     1 CE1 
CONECT     1HD     1 CD1 
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
END
HET    KYN             27
HETSYN     KYN L-2-AMINO-4-[2-AMINOPHENYL]-4-OXOBUTANOIC ACID
HETNAM     KYN KYNURENINE
FORMUL      KYN    C10 H12 N2 O3

RESIDUE   L02     34
CONECT      N1     3 N3   C6   H1  
CONECT      N3     2 N1   C4  
CONECT      C4     3 N3   C5   C21 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   C7  
CONECT      C7     4 C6   C8   C15  H7  
CONECT      C8     4 C7   C10 1H8C 2H8C 
CONECT      C10    4 C8   N12 1H10 2H10 
CONECT      N12    3 C10  C13  H12 
CONECT      C13    4 N12  C15 1H13 2H13 
CONECT      C15    4 C7   C13 1H15 2H15 
CONECT      C20    3 C21  C28  H20 
CONECT      C21    3 C4   C20  C22 
CONECT      C22    3 C21  C24  H22 
CONECT      C24    3 C22  C26  H24 
CONECT      C26    3 C24  C28 CL1  
CONECT      C28    3 C20  C26  H28 
CONECT     CL1     1 C26 
CONECT      H1     1 N1  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 N12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H20    1 C20 
CONECT      H28    1 C28 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
END
HET    L02             34
HETNAM     L02 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
FORMUL      L02    C14 H16 N3 CL1

RESIDUE   L03     22
CONECT      C1     4 S2  1H1C 2H1C 3H1C 
CONECT      S2     2 C1   C3  
CONECT      C3     3 S2   N4   N7  
CONECT      N4     2 C3   N5  
CONECT      N5     2 N4   C6  
CONECT      C6     3 N5   N7   C8  
CONECT      N7     3 C3   C6   H7  
CONECT      C8     3 C6   C9   C14 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10 CL12  C13 
CONECT     CL12    1 C11 
CONECT      C13    3 C11  C14  H13 
CONECT      C14    3 C8   C13  H14 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H7     1 N7  
CONECT      H9     1 C9  
CONECT      H14    1 C14 
CONECT      H10    1 C10 
CONECT      H13    1 C13 
END
HET    L03             22
HETNAM     L03 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE
FORMUL      L03    C9 H8 N3 CL1 S1

RESIDUE   L04    100
CONECT      C1     4 C2   C23 1H1  2H1  
CONECT      C2     4 C1   C3   C18  H2  
CONECT      C3     3 C2   O4   O5  
CONECT      C4     4 C21 1H4  2H4  3H4  
CONECT      C5     3 C6   C13  C43 
CONECT      C6     3 C5   C17  H6  
CONECT      C7     4 C8   C16  C18  H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   C11  C15 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C5   C12  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C10  C14  H15 
CONECT      C16    3 C7   N18  O17 
CONECT      C17    3 C6   C41  H17 
CONECT      C18    4 C2   C7  1H18 2H18 
CONECT      C19    4 C20  C27  N18  H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C4   C20  C22  H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    4 C1   C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  N1  1H25 2H25 
CONECT      C26    3 C29  N1   O1  
CONECT      C27    3 C19  O28  N29 
CONECT      C28    4 C36  N1  1H28 2H28 
CONECT      C29    3 C26  C36  C37 
CONECT      C30    3 C31  C35  N29 
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 C28  C29  C38 
CONECT      C37    3 C29  C40  H37 
CONECT      C38    3 C36  C39  H38 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    3 C37  C39  H40 
CONECT      C41    3 C17  C42  F1  
CONECT      C42    3 C41  C43  H42 
CONECT      C43    3 C5   C42  H43 
CONECT      N1     3 C25  C26  C28 
CONECT      N18    3 C16  C19  HN8 
CONECT      N29    3 C27  C30  HN9 
CONECT      O1     1 C26 
CONECT      O4     1 C3  
CONECT      O5     2 C3   HO5 
CONECT      O17    1 C16 
CONECT      O28    1 C27 
CONECT      F1     1 C41 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
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      H40    1 C40 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
xxCONECT      HO5    1 O5  
CONECT      HN8    1 N18 
CONECT      HN9    1 N29 
END
HET    L04            100
HETSYN     L04 L004
HETNAM     L04 6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-
HETNAM   2 L04 PHENYLCARBAMOYL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-
HETNAM   3 L04 DIHYDRO-ISOINDOL-2-YL)-BUTYL]-HEXANOIC ACID
FORMUL      L04    C43 H48 N3 O5 F1

RESIDUE   L05     49
CONECT      C1     4 O2  1H1  2H1  3H1  
CONECT      O2     2 C1   C3  
CONECT      C3     3 O2   C4   C29 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   N7   C28 
CONECT      N7     3 C6   HN7  C8  
CONECT      C8     3 N7   C9   C20 
CONECT      C9     3 C8   C10  C22 
CONECT      C10    3 C9   O11  N12 
CONECT      O11    1 C10 
CONECT      N12    3 C10  C20  C13 
CONECT      C13    4 N12 1H13 2H13  C14 
CONECT      C14    3 C13  C15  C19 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C14  C18  H19 
CONECT      C20    3 C8   N12  O21 
CONECT      O21    1 C20 
CONECT      C22    3 C9   C23  C27 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C24  H25  C26 
CONECT      C26    3 C25  H26  C27 
CONECT      C27    3 C22  C26  H27 
CONECT      C28    3 C6   C29  H28 
CONECT      C29    3 C3   C28  H29 
CONECT      HN7    1 N7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
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      H26    1 C26 
CONECT      H27    1 C27 
END
HET    L05             49
HETNAM     L05 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-
HETNAM   2 L05 DIONE
FORMUL      L05    C24 H20 N2 O3

RESIDUE   L06     28
CONECT      S      2 C1   HS  
CONECT      C1     4 S    C2  1H1  2H1  
CONECT      C2     4 C1   C3   C10  H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C5   C7   HN6 
CONECT      C7     3 N6   N8   N9  
CONECT      N8     2 C7   HN8 
CONECT      N9     3 C7  1HN9 2HN9 
CONECT      C10    3 C2   O11  O12 
CONECT      O11    1 C10 
CONECT      O12    2 C10  H12 
CONECT      HN8    1 N8  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT      HN6    1 N6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HS     1 S   
xxCONECT      H12    1 O12 
END
HET    L06             28
HETNAM     L06 5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)
HETNAM   2 L06 PENTANOIC ACID
FORMUL      L06    C7 H15 N3 O2 S1

RESIDUE   L08     60
CONECT      O4     1 N3  
CONECT      N3     3 O4   C11  O3  
CONECT      C11    3 N3   C12  C10 
CONECT      C10    3 C11  S1   C15 
CONECT      C15    3 C10  C14  H15 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C12  C16 
CONECT      C12    3 C11  C13  H12 
CONECT      C16    3 C13  C8   C17 
CONECT      C8     3 C16  C35  H8  
CONECT      C35    3 C8   N20  H35 
CONECT      N20    2 C35  C18 
CONECT      C18    3 N20  C17  N1  
CONECT      N1     3 C18  C22  C19 
CONECT      C19    4 N1   C20 1H19 2H19 
CONECT      C20    4 C19  N2  1H20 2H20 
CONECT      N2     3 C20  C21  C23 
CONECT      C21    4 N2   C22 1H21 2H21 
CONECT      C22    4 N1   C21 1H22 2H22 
CONECT      C23    3 N2   C24  O2  
CONECT      O2     1 C23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C17    3 C16  C18  H17 
CONECT      S1     2 C10  C1  
CONECT      C1     3 S1   C6   C2  
CONECT      C2     3 C1   O7   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      O7     2 C2   C9  
CONECT      C9     4 O7   C33 1H9  2H9  
CONECT      C33    4 C9  1H33 2H33 3H33 
CONECT      O3     1 N3  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H8     1 C8  
CONECT      H35    1 C35 
CONECT      H17    1 C17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H20    1 C20 
CONECT     2H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    L08             60
HETNAM     L08 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}
HETNAM   2 L08 PYRIDIN-2-YL)PIPERAZINE
FORMUL      L08    C25 H26 N4 O4 S1

RESIDUE   L09     50
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     4 C1   C3   C4   C5  
CONECT      C3     4 C2  1H3C 2H3C 3H3C 
CONECT      C4     4 C2  1H4C 2H4C 3H4C 
CONECT      C5     3 C2   C6   N28 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   N8   N27 
CONECT      N8     3 C7   C9   H8  
CONECT      C9     3 N8   O10  N11 
CONECT      O10    1 C9  
CONECT      N11    3 C9   C12  H11 
CONECT      C12    3 N11  C13  C26 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14 CL16  C17 
CONECT     CL16    1 C15 
CONECT      C17    3 C15  C18  C26 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      O19    2 C18  C20 
CONECT      C20    3 O19  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      C26    3 C12  C17  H26 
CONECT      N27    3 C7   N28  H27 
CONECT      N28    2 C5   N27 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     3H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
CONECT      H6     1 C6  
CONECT      H8     1 N8  
CONECT      H27    1 N27 
CONECT      H11    1 N11 
CONECT      H13    1 C13 
CONECT      H26    1 C26 
CONECT      H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H21    1 C21 
CONECT      H25    1 C25 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
END
HET    L09             50
HETNAM     L09 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-
HETNAM   2 L09 [(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA
FORMUL      L09    C20 H22 N5 O2 CL1

RESIDUE   L10     48
CONECT     CL16    1 C15 
CONECT      C15    3CL16  C14  C17 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C17    3 C15  C18  H17 
CONECT      C18    3 C17  C12  H18 
CONECT      C12    3 C13  C18  N11 
CONECT      N11    3 C12  C9   H11 
CONECT      C9     3 N11  O10  N8  
CONECT      O10    1 C9  
CONECT      N8     3 C9   C7   H8  
CONECT      C7     3 N8   C6   N19 
CONECT      C6     3 C7   C5   H6  
CONECT      N19    3 C7   N20  C21 
CONECT      N20    3 N19  C5   H20 
CONECT      C5     3 C6   N20  C2  
CONECT      C2     4 C5   C4   C3   C1  
CONECT      C4     4 C2  1H4C 2H4C 3H4C 
CONECT      C3     4 C2  1H3C 2H3C 3H3C 
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C21    3 N19  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      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H13    1 C13 
CONECT      H18    1 C18 
CONECT      H11    1 N11 
CONECT      H6     1 C6  
CONECT      H20    1 N20 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     3H3C    1 C3  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H26    1 C26 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H8     1 N8  
END
HET    L10             48
HETNAM     L10 N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-
HETNAM   2 L10 3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA
FORMUL      L10    C20 H22 N4 O1 CL1

RESIDUE   L11     56
CONECT     CL15    1 C14 
CONECT      C14    3CL15  C13  C16 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C16    3 C14  C17  C25 
CONECT      C17    4 C16  O18 1H17 2H17 
CONECT      O18    2 C17  C19 
CONECT      C19    3 O18  C24  C20 
CONECT      C24    3 C19  N23  H24 
CONECT      N23    2 C24  C22 
CONECT      C22    3 N23  C21  H22 
CONECT      C21    3 C22  C20  H21 
CONECT      C20    3 C19  C21  H20 
CONECT      C25    3 C16  C11  H25 
CONECT      C11    3 C12  C25  N10 
CONECT      N10    3 C11  C8   H10 
CONECT      C8     3 N10  O9   C6  
CONECT      O9     1 C8  
CONECT      C6     3 C8   C7   C5  
CONECT      C7     3 C6   C2   H7  
CONECT      C2     4 C7   F1   C3   H2  
CONECT      F1     1 C2  
CONECT      C5     4 C6   C4   H51  H52 
CONECT      C4     4 C5   C3   N26  H41 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      N26    3 C4   C31  C27 
CONECT      C31    4 N26  C30 1H31 2H31 
CONECT      C30    4 C31  O29 1H30 2H30 
CONECT      O29    2 C30  C28 
CONECT      C28    4 O29  C27 1H28 2H28 
CONECT      C27    4 N26  C28 1H27 2H27 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H10    1 N10 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H7     1 C7  
CONECT      H51    1 C5  
CONECT      H52    1 C5  
CONECT      H41    1 C4  
CONECT      H2     1 C2  
END
HET    L11             56
HETNAM     L11 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-
FORMUL      L11    C23 H25 N3 O3 CL1 F1

RESIDUE   L12     31
CONECT      C4     3 C5   C21  C11 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     3 C6   C8   C15 
CONECT      C8     3 C7   C10  H8  
CONECT      C10    3 C8   N12  H10 
CONECT      N12    2 C10  C13 
CONECT      C13    3 N12  C15  H13 
CONECT      C15    3 C7   C13  H15 
CONECT      C11    3 C4   N11  H11 
CONECT      C20    3 C21  C28  H20 
CONECT      C21    3 C4   C20  C22 
CONECT      C22    3 C21  C24  N11 
CONECT      C24    3 C22  C26  H24 
CONECT      C26    3 C24  C28  H26 
CONECT      N11    3 C11  C22  HA  
CONECT      C28    3 C20  C26  H28 
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H11    1 C11 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H8     1 C8  
CONECT      H15    1 C15 
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H20    1 C20 
CONECT      H28    1 C28 
CONECT      H24    1 C24 
CONECT      HA     1 N11 
CONECT      H26    1 C26 
END
HET    L12             31
HETSYN     L12 INHIBITOR OF P38 KINASE
HETNAM     L12 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE
FORMUL      L12    C15 H14 N2

RESIDUE   L13     24
CONECT      N14    3 N5  1H14 2H14 
CONECT      N5     3 N14  C4   C1  
CONECT      C1     3 N5   N2   S6  
CONECT      S6     1 C1  
CONECT      N2     3 C1   N3   HN2 
CONECT      N3     2 N2   C4  
CONECT      C4     3 N5   N3   C7  
CONECT      C7     3 C4   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   C13 
CONECT      C13    4 C8  1H13 2H13 3H13 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      HN2    1 N2  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
END
HET    L13             24
HETNAM     L13 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-
HETNAM   2 L13 TRIAZOLE-3-THIONE
FORMUL      L13    C9 H10 N4 S1

RESIDUE   L15     30
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     3 C1   N3   C6  
CONECT      N3     2 C2   N4  
CONECT      N4     3 N3   C5   H4  
CONECT      C5     3 N4   C6   H5  
CONECT      C6     3 C2   C5   C7  
CONECT      C7     3 C6   C8   C15 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  C14 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N13 1H12 2H12 
CONECT      N13    3 C12 1H13 2H13 
CONECT      C14    3 C10  C15  H14 
CONECT      C15    3 C7   C14  H15 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H4     1 N4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H15    1 C15 
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
END
HET    L15             30
HETNAM     L15 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
FORMUL      L15    C12 H15 N3

RESIDUE   L17     55
CONECT      C8     3 C2   C6   H8  
CONECT      C2     3 C8   C11  N1  
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 1H1  2H1  
CONECT      N18    3 C1   C21  H18 
CONECT      C21    3 N18  C3   N2  
CONECT      N2     3 C21  C10  O28 
CONECT      C10    3 N2   C33  C24 
CONECT      C24    3 C10 CL2   C25 
CONECT      C25    3 C24  C3   H25 
CONECT      C3     3 C21  C25  H3  
CONECT      O28    2 N2   H28 
CONECT     CL2     1 C24 
CONECT      C33    4 C10  C34 1H33 2H33 
CONECT      C34    3 C33  N37  O38 
CONECT      N37    3 C34  C39  H37 
CONECT      O38    1 C34 
CONECT      C39    4 N37  C7   C40  H39 
CONECT      C40    3 C39  C50  C43 
CONECT      C43    3 C40  C44  H43 
CONECT      C44    3 C43  C45 CL1  
CONECT      C45    3 C44  C9   H45 
CONECT      C50    3 C40  C9   H50 
CONECT      C9     3 C45  C50  H9  
CONECT      F1     1 C11 
CONECT      F2     1 C11 
CONECT     CL1     1 C44 
CONECT      O1     2 N1   HO1 
CONECT      C7     4 C39 1H7  2H7  3H7  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H39    1 C39 
CONECT      H37    1 N37 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H25    1 C25 
CONECT      H3     1 C3  
CONECT      H18    1 N18 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      HO1    1 O1  
CONECT      H28    1 O28 
CONECT      H50    1 C50 
CONECT      H9     1 C9  
CONECT      H45    1 C45 
CONECT      H43    1 C43 
END
HET    L17             55
HETSYN     L17 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)
HETSYN   2 L17 ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-
HETSYN   3 L17 CHLOROPHENYL)ETHYL]ACETAMIDE
HETNAM     L17 L17
FORMUL      L17    C22 H22 N4 O3 CL2 F2

RESIDUE   L1A     98
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C9   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      N1     3 C14  HN1  C7  
CONECT      C7     3 N1   O1   C8  
CONECT      C8     4 C7   H8   N2   C9  
CONECT      C9     4 C4   C8  1H9  2H9  
CONECT      O1     1 C7  
CONECT      N2     3 C8   HN2  S2  
CONECT      C10    3 N3   O2   C14 
CONECT      N3     3 C10  C16  HN3 
CONECT      C11    3 C12  H11  S1  
CONECT      C12    3 C11  C13  N5  
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 N1   C10  C13  H14 
CONECT      S1     2 C11  C15 
CONECT      N4     3 C15 1HN4 2HN4 
CONECT      C15    3 S1   N4   N5  
CONECT      N5     2 C12  C15 
CONECT      O2     1 C10 
CONECT      C16    4 N3   C18  H16  C17 
CONECT      C17    4 C16 1H17 2H17  C29 
CONECT      C18    4 C16  C19  H18  O3  
CONECT      C19    4 C18  O4   H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20  H21  C22  C23 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      O3     2 C18  HO3 
CONECT      O4     2 C19  HO4 
CONECT      O5     2 C27  C24 
CONECT      C24    4 O5  1H24 2H24  C25 
CONECT      C25    4 C24  N6  1H25 2H25 
CONECT      S2     4 N2   O6   O7   N6  
CONECT      N6     3 C25  S2   C26 
CONECT      C26    4 N6  1H26 2H26  C27 
CONECT      C27    4 O5   C26 1H27 2H27 
CONECT      O6     1 S2  
CONECT      O7     1 S2  
CONECT      C28    4 C33  C29 1H28 2H28 
CONECT      C29    4 C17  C28  H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    3 C30  H31  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    4 C28  C32 1H33 2H33 
CONECT      HO4    1 O4  
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H18    1 C18 
CONECT      HO3    1 O3  
CONECT      H16    1 C16 
CONECT      HN3    1 N3  
CONECT      H14    1 C14 
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT      HN2    1 N2  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H11    1 C11 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
END
HET    L1A             98
HETNAM     L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-
HETNAM   2 L1A 1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-
HETNAM   3 L1A 1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE
FORMUL      L1A    C33 H50 N6 O7 S2

RESIDUE   L1B     49
CONECT      C1     3 C4   N1   N3  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   N4   N2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   C4   C5  
CONECT      C4     3 C1   C3   C12 
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      C5     4 C3  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     3 C12  H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   C13  C10 
CONECT      C10    3 C9   N5   C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C4   C7   C11 
CONECT      C13    3 C9   H13  C14 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  H15  N5  
CONECT      N5     3 C10  C15  C16 
CONECT      C16    4 N5  1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  O1  
CONECT      O1     2 C18  C19 
CONECT      C19    4 O1  1H19 2H19 3H19 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    L1B             49
HETNAM     L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-
HETNAM   2 L1B METHOXYPROPYL)QUINOLINIUM
FORMUL      L1B    C19 H24 N5 O1

RESIDUE   L1G     83
CONECT      C1     3 C2   C3   N1  
CONECT      C2     3 C1   C4   C5  
CONECT      C3     3 C1   C6   C7  
CONECT      N1     2 C1   N2  
CONECT      C4     3 C2   N2   N3  
CONECT      C5     3 C2   N4   N5  
CONECT      C6     3 C3   C8   H6  
CONECT      C7     3 C3   C9   H7  
CONECT      N2     3 N1   C4   C10 
CONECT      N3     2 C4   C11 
CONECT      N4     2 C5   C11 
CONECT      N5     3 C5  1H5N 2H5N 
CONECT      C8     3 C6   C12  O1  
CONECT      C9     3 C7   C12  H9  
CONECT      C10    4 N2   C13  C14  H10 
CONECT      C11    3 N3   N4   H11 
CONECT      C12    3 C8   C9   N6  
CONECT      O1     2 C8   C15 
CONECT      C13    4 C10  C16 1H13 2H13 
CONECT      C14    4 C10  C17 1H14 2H14 
CONECT      N6     3 C12  C18  HA  
CONECT      C15    4 O1  1H15 2H15 3H15 
CONECT      C16    4 C13  C19 1H16 2H16 
CONECT      C17    4 C14  C19 1H17 2H17 
CONECT      C18    3 N6   C20  O2  
CONECT      C19    4 C16  C17  N7   H19 
CONECT      C20    3 C18  N8   C21 
CONECT      O2     1 C18 
CONECT      N7     3 C19  C23  C22 
CONECT      N8     3 C20  C24  C25 
CONECT      C21    3 C20  C26  H21 
CONECT      C22    4 N7   C27 1H22 2H22 
CONECT      C23    4 N7   C28 1H23 2H23 
CONECT      C24    3 N8   C26  C29 
CONECT      C25    4 N8  1H25 2H25 3H25 
CONECT      C26    3 C21  C24  C30 
CONECT      C27    4 C22  N9  1H27 2H27 
CONECT      C28    4 C23  N9  1H28 2H28 
CONECT      C29    3 C24  C31  H29 
CONECT      C30    3 C26  C32  H30 
CONECT      N9     3 C27  C28  C33 
CONECT      C31    3 C29  C32  H31 
CONECT      C32    3 C30  C31  H32 
CONECT      C33    4 N9  1H33 2H33 3H33 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HA     1 N6  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
END
HET    L1G             83
HETNAM     L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-
HETNAM   2 L1G CYCLOHEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-
HETNAM   3 L1G METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
FORMUL      L1G    C33 H39 N9 O2

RESIDUE   L1P    139
CONECT      C1     4 C2   O1  2H1  1H1  
CONECT      O1     2 C1   C11 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   C41 
CONECT      C3     4 C2   O3  2H3  1H3  
CONECT      O3     2 C3   P   
CONECT      P      4 O3   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C11    4 O1   C12 2H11 1H11 
CONECT      C12    4 C11  C13 2H12 1H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 3H14 2H14 1H14 
CONECT      C15    4 C13  C16 2H15 1H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C16  C18 2H17 1H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 3H19 2H19 1H19 
CONECT      C20    4 C18  C21 2H20 1H20 
CONECT      C21    4 C20  C22 2H21 1H21 
CONECT      C22    4 C21  C23 2H22 1H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 3H24 2H24 1H24 
CONECT      C25    4 C23  C26 2H25 1H25 
CONECT      C26    4 C25  C27 2H26 1H26 
CONECT      C27    4 C26  C28 2H27 1H27 
CONECT      C28    4 C27  C29  C30  H28 
CONECT      C29    4 C28 3H29 2H29 1H29 
CONECT      C30    4 C28 3H30 2H30 1H30 
CONECT      C41    4 O2   C42 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    4 C42  C44  C45  H43 
CONECT      C44    4 C43 3H44 2H44 1H44 
CONECT      C45    4 C43  C46 2H45 1H45 
CONECT      C46    4 C45  C47 2H46 1H46 
CONECT      C47    4 C46  C48 2H47 1H47 
CONECT      C48    4 C47  C49  C50  H48 
CONECT      C49    4 C48 3H49 2H49 1H49 
CONECT      C50    4 C48  C51 2H50 1H50 
CONECT      C51    4 C50  C52 2H51 1H51 
CONECT      C52    4 C51  C53 2H52 1H52 
CONECT      C53    4 C52  C54  C55  H53 
CONECT      C54    4 C53 3H54 2H54 1H54 
CONECT      C55    4 C53  C56 2H55 1H55 
CONECT      C56    4 C55  C57 2H56 1H56 
CONECT      C57    4 C56  C58 2H57 1H57 
CONECT      C58    4 C57  C59  C60  H58 
CONECT      C59    4 C58 3H59 2H59 1H59 
CONECT      C60    4 C58 3H60 2H60 1H60 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT      H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT      H13    1 C13 
CONECT     3H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT      H18    1 C18 
CONECT     3H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT      H23    1 C23 
CONECT     3H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     2H26    1 C26 
CONECT     1H26    1 C26 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT      H28    1 C28 
CONECT     3H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H29    1 C29 
CONECT     3H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H30    1 C30 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT      H43    1 C43 
CONECT     3H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     2H45    1 C45 
CONECT     1H45    1 C45 
CONECT     2H46    1 C46 
CONECT     1H46    1 C46 
CONECT     2H47    1 C47 
CONECT     1H47    1 C47 
CONECT      H48    1 C48 
CONECT     3H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H49    1 C49 
CONECT     2H50    1 C50 
CONECT     1H50    1 C50 
CONECT     2H51    1 C51 
CONECT     1H51    1 C51 
CONECT     2H52    1 C52 
CONECT     1H52    1 C52 
CONECT      H53    1 C53 
CONECT     3H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H54    1 C54 
CONECT     2H55    1 C55 
CONECT     1H55    1 C55 
CONECT     2H56    1 C56 
CONECT     1H56    1 C56 
CONECT     2H57    1 C57 
CONECT     1H57    1 C57 
CONECT      H58    1 C58 
CONECT     3H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H59    1 C59 
CONECT     3H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H60    1 C60 
END
HET    L1P            139
HETSYN     L1P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCERO
HETSYN   2 L1P -3-PHOSPHATE
HETNAM     L1P 3-PHOSPHORYL-[1,2-DI-PHYTANYL]GLYCEROL
FORMUL      L1P    C43 H89 O6 P1

RESIDUE   L20     53
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     3 C1   N3   C11 
CONECT      N3     2 C2   N4  
CONECT      N4     3 N3   C6   H4  
CONECT      C6     3 N4   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 C2   C6   C10 
CONECT      C12    3 C9   C13  C36 
CONECT      C13    3 C12  N14  H13 
CONECT      N14    2 C13  C15 
CONECT      C15    3 N14  C16  H15 
CONECT      C16    3 C15  O17  C36 
CONECT      O17    2 C16  C18 
CONECT      C18    4 O17  C19 1H18 2H18 
CONECT      C19    4 C18  N21  C25  H19 
CONECT      N21    3 C19 1H21 2H21 
CONECT      C25    4 C19  C26 1H25 2H25 
CONECT      C26    3 C25  C27  C35 
CONECT      C27    3 C26  N28  H27 
CONECT      N28    3 C27  C30  H28 
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 C26  C30  C34 
CONECT      C36    3 C12  C16  H36 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H4     1 N4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H36    1 C36 
CONECT      H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 N28 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
END
HET    L20             53
HETNAM     L20 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-
HETNAM   2 L20 YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
FORMUL      L20    C24 H23 N5 O1

RESIDUE   L24     57
CONECT      N2A    3 C2  1HN2 2HN2 
CONECT      N1     2 C2   C6  
CONECT      C2     3 N2A  N1   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   O4A  C5  
CONECT      O4A    2 C4   HO4 
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 N1   C5   N7  
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     4 N7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  C11  H9  
CONECT      C10    4 C5   C9  1H10 2H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C1B 1H12 2H12 
CONECT      C1B    3 C12  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      N      3 C7B  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HE2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN2    1 N2A 
CONECT     2HN2    1 N2A 
CONECT      HO4    1 O4A 
CONECT      HN7    1 N7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE2    1 OE2 
END
HET    L24             57
HETSYN     L24 LY249543
HETNAM     L24 [[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]
HETNAM   2 L24 PYRIMIDIN-6-YL]-ETHYL]-PHENYL]-CARBONYL-GLUTAMIC ACID
FORMUL      L24    C21 H25 N5 O6

RESIDUE   L27     81
CONECT      O01    2 C02  C44 
CONECT      C02    3 O01  O03  NP4 
CONECT      O03    1 C02 
CONECT      NP4    3 C02  C05  H1  
CONECT      C05    4 NP4  C06  C36  H2  
CONECT      C06    4 C05  O07  C08  H3  
CONECT      O07    2 C06  H4  
CONECT      C08    4 C06  C09  H5   H6  
CONECT      C09    4 C08  C10  C17  N29 
CONECT      C10    4 C09  C11  H7   H8  
CONECT      C11    3 C10  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      C17    3 C09  O18  C35 
CONECT      O18    1 C17 
CONECT      N29    3 C09  C30  H14 
CONECT      C30    3 N29  C35  H15 
CONECT      C35    3 C17  C30  C50 
CONECT      C36    4 C05  C37  H16  H17 
CONECT      C37    3 C36  C38  C42 
CONECT      C38    3 C37  C39  H18 
CONECT      C39    3 C38  C40  H19 
CONECT      C40    3 C39  C41  H20 
CONECT      C41    3 C40  C42  H21 
CONECT      C42    3 C37  C41  H22 
CONECT      C44    4 O01  C45  C48  H23 
CONECT      C45    4 C44  O46  H24  H25 
CONECT      O46    2 C45  C47 
CONECT      C47    4 O46  C48  H26  H27 
CONECT      C48    4 C44  C47  H28  H29 
CONECT      C49    4 C50  N54  H30  H31 
CONECT      C50    4 C35  C49  C51  H32 
CONECT      C51    3 C50  C52  C55 
CONECT      C52    3 C51  C53  C58 
CONECT      C53    3 C52  N54  O59 
CONECT      N54    3 C49  C53  H33 
CONECT      C55    3 C51  C56  H34 
CONECT      C56    3 C55  C57  H35 
CONECT      C57    3 C56  C58  H36 
CONECT      C58    3 C52  C57  H37 
CONECT      O59    1 C53 
CONECT      H1     1 NP4 
CONECT      H2     1 C05 
CONECT      H3     1 C06 
CONECT      H4     1 O07 
CONECT      H5     1 C08 
CONECT      H6     1 C08 
CONECT      H7     1 C10 
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 N29 
CONECT      H15    1 C30 
CONECT      H16    1 C36 
CONECT      H17    1 C36 
CONECT      H18    1 C38 
CONECT      H19    1 C39 
CONECT      H20    1 C40 
CONECT      H21    1 C41 
CONECT      H22    1 C42 
CONECT      H23    1 C44 
CONECT      H24    1 C45 
CONECT      H25    1 C45 
CONECT      H26    1 C47 
CONECT      H27    1 C47 
CONECT      H28    1 C48 
CONECT      H29    1 C48 
CONECT      H30    1 C49 
CONECT      H31    1 C49 
CONECT      H32    1 C50 
CONECT      H33    1 N54 
CONECT      H34    1 C55 
CONECT      H35    1 C56 
CONECT      H36    1 C57 
CONECT      H37    1 C58 
END
HET    L27             81
HETSYN     L27 LDC271 INHIBITOR
HETNAM     L27 {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-
HETNAM   2 L27 TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-
HETNAM   3 L27 YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-
HETNAM   4 L27 3-YL ESTER
FORMUL      L27    C35 H37 N3 O6

RESIDUE   L2C     75
CONECT      O11    1 C11 
CONECT      C11    3 O11  C12  O42 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      O21    1 C21 
CONECT      C21    3 O21  C22  O41 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C41    4 O41  C42 1H41 2H41 
CONECT      O41    2 C21  C41 
CONECT      C42    4 C41  O42  C43  H42 
CONECT      O42    2 C11  C42 
CONECT      C43    4 C42  O43 1H43 2H43 
CONECT      O43    2 C43 HO43 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     HO43    1 O43 
END
HET    L2C             75
HETNAM     L2C (2S)-3-HYDROXY-2-(NONANOYLOXY)PROPYL LAURATE
FORMUL      L2C    C24 H46 O5

RESIDUE   L2G     85
CONECT      C1     3 C2   C3   N1  
CONECT      C2     3 C1   C4   C5  
CONECT      C3     3 C1   C6   C7  
CONECT      N1     2 C1   N2  
CONECT      C4     3 C2   N2   N3  
CONECT      C5     3 C2   N4   N5  
CONECT      C6     3 C3   C8   H6  
CONECT      C7     3 C3   C9   H7  
CONECT      N2     3 N1   C4   C10 
CONECT      N3     2 C4   C11 
CONECT      N4     2 C5   C11 
CONECT      N5     3 C5  1H5N 2H5N 
CONECT      C8     3 C6   C12  O1  
CONECT      C9     3 C7   C12  H9  
CONECT      C10    4 N2   C13  C14  H10 
CONECT      C11    3 N3   N4   H11 
CONECT      C12    3 C8   C9   N6  
CONECT      O1     2 C8   C15 
CONECT      C13    4 C10  C16 1H13 2H13 
CONECT      C14    4 C10  C17 1H14 2H14 
CONECT      N6     3 C12  C18  HA  
CONECT      C15    4 O1  1H15 2H15 3H15 
CONECT      C16    4 C13  C19 1H16 2H16 
CONECT      C17    4 C14  C19 1H17 2H17 
CONECT      C18    3 N6   C20  O2  
CONECT      C19    4 C16  C17  N7   H19 
CONECT      C20    3 C18  N8   C21 
CONECT      O2     1 C18 
CONECT      N7     3 C19  C22  C23 
CONECT      N8     3 C20  C24  C25 
CONECT      C21    3 C20  C26  H21 
CONECT      C22    4 N7   C27 1H22 2H22 
CONECT      C23    4 N7   C28 1H23 2H23 
CONECT      C24    3 N8   C26  C29 
CONECT      C25    4 N8  1H25 2H25 3H25 
CONECT      C26    3 C21  C24  C30 
CONECT      C27    4 C22  N9  1H27 2H27 
CONECT      C28    4 C23  N9  1H28 2H28 
CONECT      C29    3 C24  C31  H29 
CONECT      C30    3 C26  C32  H30 
CONECT      N9     3 C27  C28  C33 
CONECT      C31    3 C29  C32  H31 
CONECT      C32    3 C30  C31  H32 
CONECT      C33    3 N9   C34  O3  
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      O3     1 C33 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HA     1 N6  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    L2G             85
HETNAM     L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-
HETNAM   2 L2G 4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-
HETNAM   3 L2G METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
FORMUL      L2G    C34 H39 N9 O3

RESIDUE   L2P    134
CONECT      C1     4 C2   O1  2H1  1H1  
CONECT      O1     2 C1   C11 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   C41 
CONECT      C3     4 C2   O3  2H3  1H3  
CONECT      O3     2 C3   H3O 
CONECT      C11    4 O1   C12 2H11 1H11 
CONECT      C12    4 C11  C13 2H12 1H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 3H14 2H14 1H14 
CONECT      C15    4 C13  C16 2H15 1H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C16  C18 2H17 1H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 3H19 2H19 1H19 
CONECT      C20    4 C18  C21 2H20 1H20 
CONECT      C21    4 C20  C22 2H21 1H21 
CONECT      C22    4 C21  C23 2H22 1H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 3H24 2H24 1H24 
CONECT      C25    4 C23  C26 2H25 1H25 
CONECT      C26    4 C25  C27 2H26 1H26 
CONECT      C27    4 C26  C28 2H27 1H27 
CONECT      C28    4 C27  C29  C30  H28 
CONECT      C29    4 C28 3H29 2H29 1H29 
CONECT      C30    4 C28 3H30 2H30 1H30 
CONECT      C41    4 O2   C42 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    4 C42  C44  C45  H43 
CONECT      C44    4 C43 3H44 2H44 1H44 
CONECT      C45    4 C43  C46 2H45 1H45 
CONECT      C46    4 C45  C47 2H46 1H46 
CONECT      C47    4 C46  C48 2H47 1H47 
CONECT      C48    4 C47  C49  C50  H48 
CONECT      C49    4 C48 3H49 2H49 1H49 
CONECT      C50    4 C48  C51 2H50 1H50 
CONECT      C51    4 C50  C52 2H51 1H51 
CONECT      C52    4 C51  C53 2H52 1H52 
CONECT      C53    4 C52  C54  C55  H53 
CONECT      C54    4 C53 3H54 2H54 1H54 
CONECT      C55    4 C53  C56 2H55 1H55 
CONECT      C56    4 C55  C57 2H56 1H56 
CONECT      C57    4 C56  C58 2H57 1H57 
CONECT      C58    4 C57  C59  C60  H58 
CONECT      C59    4 C58 3H59 2H59 1H59 
CONECT      C60    4 C58 3H60 2H60 1H60 
CONECT      H3O    1 O3  
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT      H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT      H13    1 C13 
CONECT     3H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT      H18    1 C18 
CONECT     3H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT      H23    1 C23 
CONECT     3H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     2H26    1 C26 
CONECT     1H26    1 C26 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT      H28    1 C28 
CONECT     3H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H29    1 C29 
CONECT     3H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H30    1 C30 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT      H43    1 C43 
CONECT     3H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     2H45    1 C45 
CONECT     1H45    1 C45 
CONECT     2H46    1 C46 
CONECT     1H46    1 C46 
CONECT     2H47    1 C47 
CONECT     1H47    1 C47 
CONECT      H48    1 C48 
CONECT     3H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H49    1 C49 
CONECT     2H50    1 C50 
CONECT     1H50    1 C50 
CONECT     2H51    1 C51 
CONECT     1H51    1 C51 
CONECT     2H52    1 C52 
CONECT     1H52    1 C52 
CONECT      H53    1 C53 
CONECT     3H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H54    1 C54 
CONECT     2H55    1 C55 
CONECT     1H55    1 C55 
CONECT     2H56    1 C56 
CONECT     1H56    1 C56 
CONECT     2H57    1 C57 
CONECT     1H57    1 C57 
CONECT      H58    1 C58 
CONECT     3H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H59    1 C59 
CONECT     3H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H60    1 C60 
END
HET    L2P            134
HETSYN     L2P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCEROL
HETNAM     L2P 2,3-DI-PHYTANYL-GLYCEROL
FORMUL      L2P    C43 H88 O3

RESIDUE   L34     55
CONECT      N2A    3 C2  1HN2 2HN2 
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N2A  N1   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   O4A  C4A 
CONECT      O4A    2 C4   HO4 
CONECT      C4A    3 C4   N5   C8A 
CONECT      N5     3 C4A  C6   CX  
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C8A  HN8 
CONECT      C8A    3 N1   C4A  N8  
CONECT      CX     3 N5   OX   N10 
CONECT      OX     1 CX  
CONECT      C9     4 C6   N10 1H9  2H9  
CONECT      N10    3 CX   C9   C1B 
CONECT      C1B    3 N10  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      N      3 C7B  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HE2 
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN2    1 N2A 
CONECT     2HN2    1 N2A 
CONECT      HO4    1 O4A 
CONECT      HN8    1 N8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H6     1 C6  
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      HN     1 N   
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE2    1 OE2 
END
HET    L34             55
HETSYN     L34 LY345899
HETNAM     L34 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,
HETNAM   2 L34 8,9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-
HETNAM   3 L34 PHENYLCARBONYL-GLUTAMIC ACID
FORMUL      L34    C20 H21 N7 O7

RESIDUE   L35     41
CONECT      C1     3 N1   C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4  CL2  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6  CL1  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 N2   O1   N1  
CONECT      C8     3 O2   C13  C9  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  N2  
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C8   C12  H13 
CONECT      C14    4 C15  C16  O2   C17 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    3 C14  O3   O4  
CONECT      N1     3 C1   C7   HN1 
CONECT      N2     3 C7   C11  HN2 
CONECT      O1     1 C7  
CONECT      O2     2 C8   C14 
CONECT      O3     2 C17  HO3 
CONECT      O4     1 C17 
CONECT     CL1     1 C5  
CONECT     CL2     1 C3  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
xxCONECT      HO3    1 O3  
END
HET    L35             41
HETNAM     L35 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)
HETNAM   2 L35 PHENOXY]-2-METHYLPROPANOIC ACID
FORMUL      L35    C17 H16 N2 O4 CL2

RESIDUE   L37     50
CONECT      N2A    3 C2  1HN2 2HN2 
CONECT      N1     2 C2   C6  
CONECT      C2     3 N2A  N1   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   O4A  C5  
CONECT      O4A    2 C4   HO4 
CONECT      N5A    3 C5  1HN5 2HN5 
CONECT      C5     3 C4   N5A  C6  
CONECT      C6     3 N1   C5   N7  
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     3 N7   O8A  N9  
CONECT      O8A    1 C8  
CONECT      N9     3 C8   C1B  HN9 
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      N      3 C7B  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HE2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN2    1 N2A 
CONECT     2HN2    1 N2A 
CONECT      HO4    1 O4A 
CONECT     1HN5    1 N5A 
CONECT     2HN5    1 N5A 
CONECT      HN7    1 N7  
CONECT      HN9    1 N9  
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE2    1 OE2 
END
HET    L37             50
HETSYN     L37 LY374571
HETNAM     L37 [[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-
HETNAM   2 L37 PHEN-4-YL]-CARBONYL-GLUTAMIC ACID
FORMUL      L37    C17 H19 N7 O7

RESIDUE   L3G     79
CONECT      C1     3 C2   C3   N1  
CONECT      C2     3 C1   C4   C5  
CONECT      C3     3 C1   C6   C7  
CONECT      N1     2 C1   N2  
CONECT      C4     3 C2   N2   N3  
CONECT      C5     3 C2   N4   N5  
CONECT      C6     3 C3   C8   H6  
CONECT      C7     3 C3   C9   H7  
CONECT      N2     3 N1   C4   C10 
CONECT      N3     2 C4   C11 
CONECT      N4     2 C5   C11 
CONECT      N5     3 C5  1H5N 2H5N 
CONECT      C8     3 C6   C12  O1  
CONECT      C9     3 C7   C12  H9  
CONECT      C11    3 N3   N4   H11 
CONECT      C12    3 C8   C9   N6  
CONECT      O1     2 C8   C15 
CONECT      C13    4 C16  O3  1H13 2H13 
CONECT      C14    4 C17  O3  1H14 2H14 
CONECT      N6     3 C12  C18  HA  
CONECT      C15    4 O1  1H15 2H15 3H15 
CONECT      C16    4 C13  C19 1H16 2H16 
CONECT      C17    4 C14  C19 1H17 2H17 
CONECT      C18    3 N6   C20  O2  
CONECT      C19    4 C16  C17  N7   H19 
CONECT      C20    3 C18  N8   C21 
CONECT      O2     1 C18 
CONECT      N7     3 C19  C22  C23 
CONECT      N8     3 C20  C24  C25 
CONECT      C21    3 C20  C26  H21 
CONECT      C22    4 N7   C27 1H22 2H22 
CONECT      C23    4 N7   C28 1H23 2H23 
CONECT      C24    3 N8   C26  C29 
CONECT      C25    4 N8  1H25 2H25 3H25 
CONECT      C26    3 C21  C24  C30 
CONECT      C27    4 C22  C10 1H27 2H27 
CONECT      C28    4 C23  C10 1H28 2H28 
CONECT      C29    3 C24  C31  H29 
CONECT      C30    3 C26  C32  H30 
CONECT      C10    4 N2   C27  C28  H10 
CONECT      C31    3 C29  C32  H31 
CONECT      C32    3 C30  C31  H32 
CONECT      O3     2 C13  C14 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      HA     1 N6  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
END
HET    L3G             79
HETNAM     L3G N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN
HETNAM   2 L3G -4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-
HETNAM   3 L3G METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
FORMUL      L3G    C32 H36 N8 O3

RESIDUE   L3P    153
CONECT      C1     4 C2   O1  2H1  1H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  2H3  1H3  
CONECT      C4     4 C5   O4  2H4  1H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  2H6  1H6  
CONECT      O1     2 C1   C11 
CONECT      O2     2 C2   C41 
CONECT      O3     2 C3   P1  
CONECT      O4     2 C4   P1  
CONECT      O5     2 C5   H5O 
CONECT      O6     2 C6   P2  
CONECT      O1P    1 P1  
CONECT      O2P    1 P1  
CONECT      O4P    1 P2  
CONECT      O5P    1 P2  
CONECT      O6P    2 P2  6HOP 
CONECT      P1     4 O3   O4   O1P  O2P 
CONECT      P2     4 O6   O4P  O5P  O6P 
CONECT      C11    4 O1   C12 2H11 1H11 
CONECT      C12    4 C11  C13 2H12 1H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 3H14 2H14 1H14 
CONECT      C15    4 C13  C16 2H15 1H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C16  C18 2H17 1H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 3H19 2H19 1H19 
CONECT      C20    4 C18  C21 2H20 1H20 
CONECT      C21    4 C20  C22 2H21 1H21 
CONECT      C22    4 C21  C23 2H22 1H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 3H24 2H24 1H24 
CONECT      C25    4 C23  C26 2H25 1H25 
CONECT      C26    4 C25  C27 2H26 1H26 
CONECT      C27    4 C26  C28 2H27 1H27 
CONECT      C28    4 C27  C29  C30  H28 
CONECT      C29    4 C28 3H29 2H29 1H29 
CONECT      C30    4 C28 3H30 2H30 1H30 
CONECT      C41    4 O2   C42 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    4 C42  C44  C45  H43 
CONECT      C44    4 C43 3H44 2H44 1H44 
CONECT      C45    4 C43  C46 2H45 1H45 
CONECT      C46    4 C45  C47 2H46 1H46 
CONECT      C47    4 C46  C48 2H47 1H47 
CONECT      C48    4 C47  C49  C50  H48 
CONECT      C49    4 C48 3H49 2H49 1H49 
CONECT      C50    4 C48  C51 2H50 1H50 
CONECT      C51    4 C50  C52 2H51 1H51 
CONECT      C52    4 C51  C53 2H52 1H52 
CONECT      C53    4 C52  C54  C55  H53 
CONECT      C54    4 C53 3H54 2H54 1H54 
CONECT      C55    4 C53  C56 2H55 1H55 
CONECT      C56    4 C55  C57 2H56 1H56 
CONECT      C57    4 C56  C58 2H57 1H57 
CONECT      C58    4 C57  C59  C60  H58 
CONECT      C59    4 C58 3H59 2H59 1H59 
CONECT      C60    4 C58 3H60 2H60 1H60 
CONECT      H5O    1 O5  
xxCONECT     6HOP    1 O6P 
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT      H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT      H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT      H13    1 C13 
CONECT     3H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT      H18    1 C18 
CONECT     3H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT      H23    1 C23 
CONECT     3H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     2H26    1 C26 
CONECT     1H26    1 C26 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT      H28    1 C28 
CONECT     3H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H29    1 C29 
CONECT     3H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H30    1 C30 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT      H43    1 C43 
CONECT     3H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     2H45    1 C45 
CONECT     1H45    1 C45 
CONECT     2H46    1 C46 
CONECT     1H46    1 C46 
CONECT     2H47    1 C47 
CONECT     1H47    1 C47 
CONECT      H48    1 C48 
CONECT     3H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H49    1 C49 
CONECT     2H50    1 C50 
CONECT     1H50    1 C50 
CONECT     2H51    1 C51 
CONECT     1H51    1 C51 
CONECT     2H52    1 C52 
CONECT     1H52    1 C52 
CONECT      H53    1 C53 
CONECT     3H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H54    1 C54 
CONECT     2H55    1 C55 
CONECT     1H55    1 C55 
CONECT     2H56    1 C56 
CONECT     1H56    1 C56 
CONECT     2H57    1 C57 
CONECT     1H57    1 C57 
CONECT      H58    1 C58 
CONECT     3H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H59    1 C59 
CONECT     3H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H60    1 C60 
END
HET    L3P            153
HETNAM     L3P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-
HETNAM   2 L3P GLYCEROL-1'-PHOSPHATE
FORMUL      L3P    C46 H94 O11 P2 2-

RESIDUE   L47     37
CONECT      C1     3 C2   H1   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C11  C4  
CONECT      C4     3 C3   C5  CL35 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C11    3 C3   N12  C15 
CONECT      N12    2 C11  N13 
CONECT      N13    3 N12  C14  C20 
CONECT      C14    4 N13  C18  H14  C15 
CONECT      C15    4 C11  C14 1H15 2H15 
CONECT      C18    3 C14  C26  C30 
CONECT      C20    3 N13  O25  C21 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      O25    1 C20 
CONECT      C26    3 C18  C27  H26 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  O36  C30 
CONECT      C30    3 C18  C29  H30 
CONECT     CL35    1 C4  
CONECT      O36    2 C29  H36 
CONECT      H36    1 O36 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H30    1 C30 
CONECT      H14    1 C14 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    L47             37
HETNAM     L47 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-
HETNAM   2 L47 PYRAZOL-5-YL]PHENOL
FORMUL      L47    C17 H15 N2 O2 CL1

RESIDUE   L4G     68
CONECT      C5     3 C11  C10  C2  
CONECT      C6     3 C12  C2   H6  
CONECT      C7     3 C13  C3   C12 
CONECT      C8     3 C3   C14  H8  
CONECT      C10    3 C5   C17  H10 
CONECT      C13    3 C7   C19  H13 
CONECT      C15    3 C20  C9   H15 
CONECT      C17    3 C10  C22  H17 
CONECT      C20    3 C15  C24  H20 
CONECT      C21    3 C16  C24  H21 
CONECT      C22    3 C17  S25  C18 
CONECT      C24    3 C20  C21  O26 
CONECT      C1     3 C2   O4   C3  
CONECT      C2     3 C5   C6   C1  
CONECT      C3     3 C7   C8   C1  
CONECT      O4     2 C1   C9  
CONECT      C9     3 C15  O4   C16 
CONECT      C11    3 C5   C18  H11 
CONECT      C12    3 C6   C7   H12 
CONECT      C14    3 C8   C19  H14 
CONECT      C16    3 C21  C9   H16 
CONECT      C18    3 C22  C11  H18 
CONECT      C19    3 C13  C14  O23 
CONECT      O23    2 C19  H23 
CONECT      S25    4 C22  C27  O28  O29 
CONECT      O26    2 C24  C30 
CONECT      C27    4 S25 1H27 2H27 3H27 
CONECT      O28    1 S25 
CONECT      O29    1 S25 
CONECT      C30    4 O26  C31 1H30 2H30 
CONECT      C31    4 C30  N32 1H31 2H31 
CONECT      N32    3 C31  C34  C33 
CONECT      C33    4 N32  C35 1H33 2H33 
CONECT      C34    4 N32  C36 1H34 2H34 
CONECT      C35    4 C33  C37 1H35 2H35 
CONECT      C36    4 C34  C37 1H36 2H36 
CONECT      C37    4 C35  C36 1H37 2H37 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H18    1 C18 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H21    1 C21 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H20    1 C20 
CONECT      H15    1 C15 
CONECT      H8     1 C8  
CONECT      H14    1 C14 
CONECT      H23    1 O23 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H6     1 C6  
END
HET    L4G             68
HETNAM     L4G 6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1-
HETNAM   2 L4G YLETHOXY)PHENOXY]NAPHTHALEN-2-OL
FORMUL      L4G    C30 H31 N1 O5 S1

RESIDUE   L4P    150
CONECT      C1     4 C2   O1  2H1  1H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  2H3  1H3  
CONECT      C4     4 C5   O4  2H4  1H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  2H6  1H6  
CONECT      O1     2 C1   C11 
CONECT      O2     2 C2   C41 
CONECT      O3     2 C3   P1  
CONECT      O4     2 C4   P1  
CONECT      O5     2 C5   H5O 
CONECT      O6     2 C6   H6O 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      P1     4 O3   O4   O1P  O2P 
CONECT      C11    4 O1   C12 2H11 1H11 
CONECT      C12    4 C11  C13 2H12 1H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 3H14 2H14 1H14 
CONECT      C15    4 C13  C16 2H15 1H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C16  C18 2H17 1H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 3H19 2H19 1H19 
CONECT      C20    4 C18  C21 2H20 1H20 
CONECT      C21    4 C20  C22 2H21 1H21 
CONECT      C22    4 C21  C23 2H22 1H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 3H24 2H24 1H24 
CONECT      C25    4 C23  C26 2H25 1H25 
CONECT      C26    4 C25  C27 2H26 1H26 
CONECT      C27    4 C26  C28 2H27 1H27 
CONECT      C28    4 C27  C29  C30  H28 
CONECT      C29    4 C28 3H29 2H29 1H29 
CONECT      C30    4 C28 3H30 2H30 1H30 
CONECT      C41    4 O2   C42 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    4 C42  C44  C45  H43 
CONECT      C44    4 C43 3H44 2H44 1H44 
CONECT      C45    4 C43  C46 2H45 1H45 
CONECT      C46    4 C45  C47 2H46 1H46 
CONECT      C47    4 C46  C48 2H47 1H47 
CONECT      C48    4 C47  C49  C50  H48 
CONECT      C49    4 C48 3H49 2H49 1H49 
CONECT      C50    4 C48  C51 2H50 1H50 
CONECT      C51    4 C50  C52 2H51 1H51 
CONECT      C52    4 C51  C53 2H52 1H52 
CONECT      C53    4 C52  C54  C55  H53 
CONECT      C54    4 C53 3H54 2H54 1H54 
CONECT      C55    4 C53  C56 2H55 1H55 
CONECT      C56    4 C55  C57 2H56 1H56 
CONECT      C57    4 C56  C58 2H57 1H57 
CONECT      C58    4 C57  C59  C60  H58 
CONECT      C59    4 C58 3H59 2H59 1H59 
CONECT      C60    4 C58 3H60 2H60 1H60 
CONECT      H5O    1 O5  
CONECT      H6O    1 O6  
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT      H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT      H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT      H13    1 C13 
CONECT     3H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT      H18    1 C18 
CONECT     3H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT      H23    1 C23 
CONECT     3H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     2H26    1 C26 
CONECT     1H26    1 C26 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT      H28    1 C28 
CONECT     3H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H29    1 C29 
CONECT     3H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H30    1 C30 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT      H43    1 C43 
CONECT     3H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     2H45    1 C45 
CONECT     1H45    1 C45 
CONECT     2H46    1 C46 
CONECT     1H46    1 C46 
CONECT     2H47    1 C47 
CONECT     1H47    1 C47 
CONECT      H48    1 C48 
CONECT     3H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H49    1 C49 
CONECT     2H50    1 C50 
CONECT     1H50    1 C50 
CONECT     2H51    1 C51 
CONECT     1H51    1 C51 
CONECT     2H52    1 C52 
CONECT     1H52    1 C52 
CONECT      H53    1 C53 
CONECT     3H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H54    1 C54 
CONECT     2H55    1 C55 
CONECT     1H55    1 C55 
CONECT     2H56    1 C56 
CONECT     1H56    1 C56 
CONECT     2H57    1 C57 
CONECT     1H57    1 C57 
CONECT      H58    1 C58 
CONECT     3H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H59    1 C59 
CONECT     3H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H60    1 C60 
xxCONECT     2HOP    1 O2P 
END
HET    L4P            150
HETSYN     L4P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-
HETSYN   2 L4P GLYCEROL
HETNAM     L4P 3-[GLYCEROLYLPHOSPHONYL]-[1,2-DI-PHYTANYL]GLYCEROL
FORMUL      L4P    C46 H95 O8 P1

RESIDUE   L75     96
CONECT      N1     3 C1   C9   C31 
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   C3   N3  1H2  
CONECT      C3     3 C2   O1   N2  
CONECT      O1     1 C3  
CONECT      N2     3 C3   C4   H1  
CONECT      C4     4 N2   C5   C6   C7  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      N3     3 C2   C8   C10 
CONECT      C8     4 N3   C9  1H8  2H8  
CONECT      C9     4 N1   C8  1H9  2H9  
CONECT      C10    4 N3   C11 1H10 2H10 
CONECT      C11    4 C10  O2   C12 1H11 
CONECT      O2     2 C11  H2  
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C21 1H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  C20 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C15  C19 1H20 
CONECT      C21    3 C13  O3   N4  
CONECT      O3     1 C21 
CONECT      N4     3 C21  C22  H3  
CONECT      C22    4 N4   C23  C30 1H22 
CONECT      C23    4 C22  O4   C24 1H23 
CONECT      O4     2 C23  H4  
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    3 C24  C26  C30 
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C26  C28 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C22  C25  C29 
CONECT      C31    4 N1   C38 1H31 2H31 
CONECT      C32    3 C33  C37 1H32 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35  O5  
CONECT      C35    3 C34  C36  C39 
CONECT      C36    3 C35  C37 1H36 
CONECT      C37    3 C32  C36 1H37 
CONECT      O5     2 C34  C38 
CONECT      C38    3 C31  O5   C39 
CONECT      C39    3 C35  C38 1H39 
CONECT      H1     1 N2  
CONECT      H2     1 O2  
CONECT      H3     1 N4  
CONECT      H4     1 O4  
CONECT     1H37    1 C37 
CONECT     1H32    1 C32 
CONECT     1H33    1 C33 
CONECT     1H36    1 C36 
CONECT     1H39    1 C39 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H20    1 C20 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
END
HET    L75             96
HETSYN     L75 L-756,423
HETNAM     L75 N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-
HETNAM   2 L75 HYDROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT-
HETNAM   3 L75 BUTYLAMINOCARBONYL]-PIPERAZINYL]-PENTANEAMIDE
FORMUL      L75    C39 H48 N4 O5

RESIDUE   L79     58
CONECT      C      4 C3   C1  1H   2H   
CONECT      C1     4 C    C4   H1   O   
CONECT      O      2 C1   C2  
CONECT      C2     4 O    H2   C11  C3  
CONECT      C3     4 C    C2   C8   H3  
CONECT      C4     3 C1   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   O1   O7  
CONECT      O1     2 C6   HO1 
CONECT      O7     1 C6  
CONECT      C8     3 C3   C9   C12 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C2   C10  H11 
CONECT      C12    3 C8   C25  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C19  C15 
CONECT      C15    4 C14  C17  C18  C16 
CONECT      C16    4 C15 1H16 2H16  C22 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C18    4 C15 1H18 2H18 3H18 
CONECT      C19    3 C14  C24  C20 
CONECT      C20    4 C19  C22  C21  C23 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C16  C20 1H22 2H22 
CONECT      C23    4 C20 1H23 2H23 3H23 
CONECT      C24    3 C19  C25  H24 
CONECT      C25    3 C12  C24  H25 
xxCONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H3     1 C3  
CONECT     1H      1 C   
CONECT     2H      1 C   
END
HET    L79             58
HETNAM     L79 (S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-
HETNAM   2 L79 2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-
HETNAM   3 L79 PROPENOIC ACID
FORMUL      L79    C25 H30 O3

RESIDUE   L86     69
CONECT      C8     3 C2   C6   H8  
CONECT      C2     3 C8   C10  C11 
CONECT      C10    3 C2   C4   H10 
CONECT      C4     3 C10  C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C8   C5   H6  
CONECT      C11    4 C2   C1  1H11 2H11 
CONECT      C1     4 C11  N18  C7   H1  
CONECT      N18    3 C1   C21  H18 
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 1H33 2H33 
CONECT      C34    3 C33  N37  O38 
CONECT      N37    3 C34  C39  H37 
CONECT      O38    1 C34 
CONECT      C39    4 N37  C40 1H39 2H39 
CONECT      C40    3 C39  C43  C15 
CONECT      C43    3 C40  C44  C9  
CONECT      C44    3 C43  C45  H44 
CONECT      C45    3 C44  C50  H45 
CONECT      C15    3 C40  C50  H15 
CONECT      C9     4 C43  C3  1H9  2H9  
CONECT      C50    3 C45  C15  H50 
CONECT      C3     4 C9   N5  1H3  2H3  
CONECT      C7     4 C1   N2  1H7  2H7  
CONECT      N2     3 C7   C14  H2  
CONECT      N5     3 C3   C12  HN5 
CONECT      C12    4 N5   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 N2   C13 1H14 2H14 
CONECT      H1     1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 C10 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H2     1 N2  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HN5    1 N5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H50    1 C50 
CONECT      H15    1 C15 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H37    1 N37 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H25    1 C25 
CONECT      H18    1 N18 
END
HET    L86             69
HETSYN     L86 COMPOUND 31
HETNAM     L86 (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,
HETNAM   2 L86 18,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-
HETNAM   3 L86 BENZOHEXAAZACYCLOHENICOSINE-3,24-DIONE
FORMUL      L86    C27 H33 N6 O2 CL1

RESIDUE   L98     29
CONECT      S      2 C1   HS  
CONECT      C1     4 S    C2  1H1  2H1  
CONECT      C2     4 C1   C3   C13  H2  
CONECT      C3     3 C2   C6   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N9   C8  
CONECT      C6     3 C3   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C5   C7   H8  
CONECT      N9     3 C5   C10  HN9 
CONECT      C10    3 N9   N12  N11 
CONECT      N11    2 C10  H11 
CONECT      N12    3 C10 1H12 2H12 
CONECT      C13    3 C2   O15  O14 
CONECT      O14    1 C13 
CONECT      O15    2 C13  H15 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H11    1 N11 
CONECT      HN9    1 N9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HS     1 S   
xxCONECT      H15    1 O15 
END
HET    L98             29
HETSYN     L98 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID
HETNAM     L98 (2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-
HETNAM   2 L98 SULFANYLPROPANOIC ACID
FORMUL      L98    C10 H13 N3 O2 S1

RESIDUE   LA       1
CONECT     LA      0
END
HET    LA               1
HETNAM     LA  LANTHANUM (III) ION
FORMUL      LA     LA1 3+

RESIDUE   LA1     76
CONECT      O70    1 C69 
CONECT      C69    3 O70  N71  C30 
CONECT      N71    3 C69  H71  C73 
CONECT      C73    4 N71 1H73 2H73 3H73 
CONECT      C30    4 C69  H30  N2   C49 
CONECT      C49    4 C30 1H49 2H49  C52 
CONECT      C52    3 C49  C59  C53 
CONECT      C59    3 C52  H59  C58 
CONECT      C58    3 C59  C61  C57 
CONECT      C61    3 C58  H61  C63 
CONECT      C63    3 C61  H63  C65 
CONECT      C65    3 C63  H65  C67 
CONECT      C67    3 C65  H67  C57 
CONECT      C57    3 C58  C67  C55 
CONECT      C55    3 C57  H55  C53 
CONECT      C53    3 C52  C55  H53 
CONECT      N2     3 C30  C1   C3  
CONECT      C3     4 N2   C6  1H3  2H3  
CONECT      C6     4 C3   C9  1H6  2H6  
CONECT      C9     3 C6   N11  O10 
CONECT      O10    1 C9  
CONECT      N11    3 C9   C12  C27 
CONECT      C12    4 N11  C1   H12  C14 
CONECT      C14    4 C12 1H14 2H14  C17 
CONECT      C17    4 C14  H17  C23  C19 
CONECT      C23    4 C17 1H23 2H23 3H23 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C1     3 N2   C12  O32 
CONECT      O32    1 C1  
CONECT      C27    4 N11 1H27 2H27  C33 
CONECT      C33    3 C27  C39  C34 
CONECT      C39    3 C33  H39  C38 
CONECT      C38    3 C39  C41  C37 
CONECT      C41    3 C38  H41  C43 
CONECT      C43    3 C41  H43  C45 
CONECT      C45    3 C43  H45  C47 
CONECT      C47    3 C45  H47  C37 
CONECT      C37    3 C38  C47  N36 
CONECT      N36    2 C37  C34 
CONECT      C34    3 C33  N36  H34 
CONECT      H71    1 N71 
CONECT      H30    1 C30 
CONECT      H12    1 C12 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H39    1 C39 
CONECT      H41    1 C41 
CONECT      H43    1 C43 
CONECT      H45    1 C45 
CONECT      H47    1 C47 
CONECT      H34    1 C34 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H17    1 C17 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT      H59    1 C59 
CONECT      H61    1 C61 
CONECT      H63    1 C63 
CONECT      H65    1 C65 
CONECT      H67    1 C67 
CONECT      H55    1 C55 
CONECT      H53    1 C53 
CONECT     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT     3H73    1 C73 
END
HET    LA1             76
HETSYN     LA1 (S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-
HETSYN   2 LA1 [1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-
HETSYN   3 LA1 PROPIONAMIDE
HETNAM     LA1 (2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHYL)-
HETNAM   2 LA1 1,4-DIAZEPAN-1-YL]-N-METHYL-3-(2-NAPHTHYL)PROPANAMIDE
FORMUL      LA1    C33 H36 N4 O3

RESIDUE   LAC     12
CONECT      C1     3 C2   O1   OXT 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O1     1 C1  
CONECT      O2     2 C2   HO2 
CONECT      OXT    2 C1   HXT 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HO2    1 O2  
xxCONECT      HXT    1 OXT 
END
HET    LAC             12
HETNAM     LAC LACTIC ACID
FORMUL      LAC    C3 H6 O3

RESIDUE   LAD     58
CONECT      N      3 CA  2H   1H   
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  2HB  1HB  
CONECT      CG     4 CB   CD  2HG  1HG  
CONECT      CD     4 CG   CE  2HD  1HD  
CONECT      CE     4 CD   NZ  2HE  1HE  
CONECT      NZ     3 CE  2HZ  1HZ  
CONECT      C      3 CA   O    O3A 
CONECT      O      1 C   
CONECT      PA     4 O5'  O1A  O2A  O3A 
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 2H5' 1H5' 
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  2H6  1H6  
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' 1H2O 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3' 1H3O 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  OH2A 
CONECT      O3A    2 C    PA  
CONECT     2H      1 N   
CONECT     1H      1 N   
CONECT      HA     1 CA  
CONECT     2HB     1 CB  
CONECT     1HB     1 CB  
CONECT     2HG     1 CG  
CONECT     1HG     1 CG  
CONECT     2HD     1 CD  
CONECT     1HD     1 CD  
CONECT     2HE     1 CE  
CONECT     1HE     1 CE  
CONECT     2HZ     1 NZ  
CONECT     1HZ     1 NZ  
CONECT     2H5'    1 C5' 
CONECT     1H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H2     1 C2  
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT      H2'    1 C2' 
CONECT     1H2O    1 O2' 
CONECT      H3'    1 C3' 
CONECT     1H3O    1 O3' 
CONECT     2H6     1 N6  
CONECT     1H6     1 N6  
xxCONECT     OH2A    1 O2A 
END
HET    LAD             58
HETNAM     LAD ADENOSINE-5'-[LYSYL-PHOSPHATE]
FORMUL      LAD    C16 H26 N7 O8 P1

RESIDUE   LAE     36
CONECT      C1     4 C2   C5   N11 1H1  
CONECT      C2     3 C1   O3   O10 
CONECT      O3     2 C2   C4  
CONECT      C4     4 O3   C5  1H4  2H4  
CONECT      C5     4 C1   C4  1H5  2H5  
CONECT      O10    1 C2  
CONECT      N11    3 C1   C13 1H11 
CONECT      C13    3 N11  C14  O35 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C18  O36 
CONECT      C18    4 C15  C19 1H18 2H18 
CONECT      C19    4 C18  C22 1H19 2H19 
CONECT      C22    4 C19  C25 1H22 2H22 
CONECT      C25    4 C22  C28 1H25 2H25 
CONECT      C28    4 C25 1H28 2H28 3H28 
CONECT      O35    1 C13 
CONECT      O36    1 C15 
CONECT     1H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H11    1 N11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    LAE             36
HETSYN     LAE N-(3-OXO-OCTANAL-1-YL)-HOMOSERINE LACTONE
HETNAM     LAE 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE
FORMUL      LAE    C12 H19 N1 O4

RESIDUE   LAF     16
CONECT      C4     3 C5   C3   O4  
CONECT      C5     4 C4   F   1H5C 2H5C 
CONECT      C3     4 C4   C2  1H3C 2H3C 
CONECT      C2     4 C3   C1  1H2C 2H2C 
CONECT      C1     3 C2   O1   OH1 
CONECT      O4     1 C4  
CONECT      O1     1 C1  
CONECT      OH1    2 C1   H1  
CONECT      F      1 C5  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
xxCONECT      H1     1 OH1 
END
HET    LAF             16
HETNAM     LAF 5-FLUOROLEVULINIC ACID
FORMUL      LAF    C5 H7 O3 F1

RESIDUE   LAG     67
CONECT      CA1    3 NA1  NA5  CA2 
CONECT      NA1    2 CA1  OA7 
CONECT      OA7    2 NA1  HA7 
CONECT      CA2    4 CA1  CA3  HA2  OA2 
CONECT      OA2    2 CA2  H8  
CONECT      CA3    4 CA2  CA4  HA3  OA3 
CONECT      OA3    2 CA3  H7  
CONECT      CA4    4 CA3  CA5  HA4  OA4 
CONECT      OA4    2 CA4  CB1 
CONECT      CA5    4 CA4  NA5  H1   CA6 
CONECT      NA5    3 CA1  CA5  HA5 
CONECT      CA6    4 CA5 1HA6 2HA6  OA6 
CONECT      OA6    2 CA6  HA6 
CONECT      CB1    4 OA4  HB1  OB5  CB2 
CONECT      CB2    4 CB1  CB3  HB2  OB2 
CONECT      CB3    4 CB2  CB4  HB3  OB3 
CONECT      CB4    4 CB3  CB5  HB4  OB4 
CONECT      CB5    4 CB4  OB5  HB5  CB6 
CONECT      CB6    4 CB5 1HB6 2HB6  OB6 
CONECT      OB2    2 CB2  H6  
CONECT      OB3    2 CB3  H5  
CONECT      OB4    2 CB4  CD1 
CONECT      OB5    2 CB1  CB5 
CONECT      OB6    2 CB6  HB6 
CONECT      CD1    4 OB4  HD1  OD5  CD2 
CONECT      CD2    4 CD1  CD3  HD2  OD2 
CONECT      CD3    4 CD2  CD4  HD3  OD3 
CONECT      CD4    4 CD3  CD5  HD4  OD4 
CONECT      CD5    4 CD4  OD5  HD5  CD6 
CONECT      CD6    4 CD5 1HD6 2HD6  OD6 
CONECT      OD2    2 CD2  H4  
CONECT      OD3    2 CD3  H3  
CONECT      OD4    2 CD4  H2  
CONECT      OD5    2 CD1  CD5 
CONECT      OD6    2 CD6  HD6 
CONECT      HA7    1 OA7 
CONECT      HA5    1 NA5 
CONECT      H1     1 CA5 
CONECT     1HA6    1 CA6 
CONECT     2HA6    1 CA6 
CONECT      HA6    1 OA6 
CONECT      HA4    1 CA4 
CONECT      HB1    1 CB1 
CONECT      HB5    1 CB5 
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT      HB6    1 OB6 
CONECT      HB4    1 CB4 
CONECT      HD1    1 CD1 
CONECT      HD5    1 CD5 
CONECT     1HD6    1 CD6 
CONECT     2HD6    1 CD6 
CONECT      HD6    1 OD6 
CONECT      HD4    1 CD4 
CONECT      H2     1 OD4 
CONECT      HD3    1 CD3 
CONECT      H3     1 OD3 
CONECT      HD2    1 CD2 
CONECT      H4     1 OD2 
CONECT      HB3    1 CB3 
CONECT      H5     1 OB3 
CONECT      HB2    1 CB2 
CONECT      H6     1 OB2 
CONECT      HA3    1 CA3 
CONECT      H7     1 OA3 
CONECT      HA2    1 CA2 
CONECT      H8     1 OA2 
END
HET    LAG             67
HETSYN     LAG MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM
HETNAM     LAG MALTOSYL-ALPHA (1,4)-(Z,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-
HETNAM   2 LAG 6-HYDROXYMETHYL-PIPERIDIN-2-ONE OXIME
FORMUL      LAG    C18 H32 N2 O15

RESIDUE   LAK     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  1H6  2H6  
CONECT      O1     2 C1   C6' 
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      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'  H4'  O4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 O1   C5' 1H6' 2H6' 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO1    1 O1' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
END
HET    LAK             45
HETSYN     LAK ALLOLACTOSE
HETNAM     LAK BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE
FORMUL      LAK    C12 H22 O11

RESIDUE   LAL     19
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      N      3 CA   CH1  CH2 
CONECT      CA     4 CB   C    N    HA  
CONECT      CH1    4 N   1HH1 2HH1 3HH1 
CONECT      CH2    4 N   1HH2 2HH2 3HH2 
CONECT      OXT    2 C    HXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HH1    1 CH1 
CONECT     2HH1    1 CH1 
CONECT     3HH1    1 CH1 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     3HH2    1 CH2 
xxCONECT      HXT    1 OXT 
END
HET    LAL             19
HETNAM     LAL N,N-DIMETHYL-L-ALANINE
FORMUL      LAL    C5 H11 N1 O2

RESIDUE   LAM     78
CONECT      C1     4 C2   O5   S3A 1H1  
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2  1HO2 
CONECT      C3     4 C2   O3   C4  1H3  
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3   O4   C5  1H4  
CONECT      O4     2 C4  1HO4 
CONECT      C5     4 C4   O5   C6  1H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6  1HO6 
CONECT      C1A    4 C2A  O1A  O5A 1H1A 
CONECT      C2A    4 C1A  C3A  O2A 1H2A 
CONECT      C3A    4 C2A  C4A  S3A 1H3A 
CONECT      C4A    4 C3A  C5A  O4A 1H4A 
CONECT      C5A    4 C4A  C6A  O5A 1H5A 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
CONECT      O1A    2 C1A  C3B 
CONECT      O2A    2 C2A 1HA2 
CONECT      O4A    2 C4A 1HA4 
CONECT      S3A    2 C1   C3A 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A 1HA6 
CONECT      C1B    4 C2B  O1B  O5B 1H1B 
CONECT      C2B    4 C1B  C3B  O2B 1H2B 
CONECT      C3B    4 O1A  C2B  C4B 1H3B 
CONECT      C4B    4 C3B  C5B  O4B 1H4B 
CONECT      C5B    4 C4B  C6B  O5B 1H5B 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
CONECT      O1B    2 C1B  C1' 
CONECT      O2B    2 C2B 1HB2 
CONECT      O4B    2 C4B 1HB4 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B 1HB6 
CONECT      C1'    3 O1B  C2'  C6' 
CONECT      C2'    3 C1'  C3' 1H2' 
CONECT      C3'    3 C2'  C4' 1H3' 
CONECT      C4'    3 C3'  C5'  N4' 
CONECT      C5'    3 C4'  C6' 1H5' 
CONECT      C6'    3 C1'  C5' 1H6' 
CONECT      N4'    3 C4' 1O4' 2O4' 
CONECT     1O4'    1 N4' 
CONECT     2O4'    1 N4' 
CONECT     1HO3    1 O3  
CONECT     1HO2    1 O2  
CONECT     1HO4    1 O4  
CONECT     1HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H1     1 C1  
CONECT     1HA2    1 O2A 
CONECT     1HA4    1 O4A 
CONECT     1HA6    1 O6A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     1H5A    1 C5A 
CONECT     1H4A    1 C4A 
CONECT     1H3A    1 C3A 
CONECT     1H2A    1 C2A 
CONECT     1H1A    1 C1A 
CONECT     1HB2    1 O2B 
CONECT     1HB4    1 O4B 
CONECT     1HB6    1 O6B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     1H5B    1 C5B 
CONECT     1H4B    1 C4B 
CONECT     1H3B    1 C3B 
CONECT     1H2B    1 C2B 
CONECT     1H1B    1 C1B 
CONECT     1H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     1H6'    1 C6' 
END
HET    LAM             78
HETSYN     LAM 4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE
HETNAM     LAM 4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO
HETNAM   2 LAM -BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE
FORMUL      LAM    C24 H35 N1 O17 S1

RESIDUE   LAN     81
CONECT      C6     3 C5   C24  C7  
CONECT      C5     4 C6   C4  1H5C 2H5C 
CONECT      C4     4 C5   C3  1H4C 2H4C 
CONECT      C3     4 C4   C25  C1   H3  
CONECT      C25    4 C3   C26  C27  C28 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C28    4 C25  O29  C30  H28 
CONECT      O29    2 C28  H29 
CONECT      C30    4 C28  C31 1H30 2H30 
CONECT      C31    4 C30  C1  1H31 2H31 
CONECT      C1     4 C3   C31  C2   C24 
CONECT      C2     4 C1  1H2C 2H2C 3H2C 
CONECT      C24    3 C6   C1   C23 
CONECT      C23    4 C24  C22 1H23 2H23 
CONECT      C22    4 C23  C10 1H22 2H22 
CONECT      C10    4 C22  C11  C7   C12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C7     4 C6   C10  C8   C9  
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
CONECT      C9     4 C7   C21 1H9C 2H9C 
CONECT      C21    4 C9   C12 1H21 2H21 
CONECT      C12    4 C10  C21  C13  H12 
CONECT      C13    4 C12  C20  C14  H13 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C19  C18 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H3     1 C3  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 O29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H13    1 C13 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    LAN             81
HETNAM     LAN LANOSTEROL
FORMUL      LAN    C30 H50 O1

RESIDUE   LAP     72
CONECT      O1     2 C1   C13 
CONECT      O2     1 C1  
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 O1   C14 1H13 2H13 
CONECT      C14    4 C13  C15  O3   H14 
CONECT      C15    4 C14  O4  1H15 2H15 
CONECT      C16    4 O6   C17 1H16 2H16 
CONECT      C17    4 C16  N8  1H17 2H17 
CONECT      C18    4 N8  1H18 2H18 3H18 
CONECT      C19    4 N8  1H19 2H19 3H19 
CONECT      C20    4 N8  1H20 2H20 3H20 
CONECT      O3     2 C14  HO3 
CONECT      O4     2 C15  P9  
CONECT      O5     1 P9  
CONECT      O6     2 C16  P9  
CONECT      O7     2 HO7  P9  
CONECT      N8     4 C17  C18  C19  C20 
CONECT      P9     4 O4   O5   O6   O7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HO3    1 O3  
CONECT      HO7    1 O7  
END
HET    LAP             72
HETSYN     LAP L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYL
HETNAM     LAP [2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-
HETNAM   2 LAP PHOSPHONATE-OXY)-ETHYL]-TRIMETHYLAMMONIUM
FORMUL      LAP    C20 H43 N1 O7 P1 1+

RESIDUE   LAR     60
CONECT      S1     2 C19  C20 
CONECT      N1     3 C18  C20  HN1 
CONECT      O1     1 C1  
CONECT      O2     2 C1   C15 
CONECT      O3     2 C13  C17 
CONECT      O4     2 C17  HO4 
CONECT      O5     1 C20 
CONECT      C1     3 O1   O2   C2  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4   C21 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    4 C9   C11  C22 1H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 O3   C12  C14 1H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 O2   C14  C16 1H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 O3   O4   C16  C18 
CONECT      C18    4 N1   C17  C19 1H18 
CONECT      C19    4 S1   C18 1H19 2H19 
CONECT      C20    3 S1   N1   O5  
CONECT      C21    4 C3  1H21 2H21 3H21 
CONECT      C22    4 C10 1H22 2H22 3H22 
CONECT     1H2     1 C2  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HO4    1 O4  
CONECT     1H18    1 C18 
CONECT      HN1    1 N1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
END
HET    LAR             60
HETSYN     LAR 4-(17-HYDROXY-5,12-DIMETHYL-3-OXO-2,16-
HETSYN   2 LAR DIOXABICYCLO[13.3.1]NONADECA-4,8,10-TRIEN-17-YL)-2-
HETSYN   3 LAR THIAZOLIDINONE
HETNAM     LAR LATRUNCULIN A
FORMUL      LAR    C22 H31 N1 O5 S1

RESIDUE   LAT     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  1H6  2H6  
CONECT      O1     2 C1   C4' 
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      C1'    4 C2'  O1'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 O1   C3'  C5'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O1'    2 C1' 'HO1 
CONECT      O2'    2 C2' 'HO2 
CONECT      O3'    2 C3' 'HO3 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO1    1 O1' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO6    1 O6' 
END
HET    LAT             45
HETNAM     LAT LACTOSE
FORMUL      LAT    C12 H22 O11

RESIDUE   LAU     38
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    LAU             38
HETNAM     LAU DODECANOIC ACID
FORMUL      LAU    C12 H24 O2

RESIDUE   LAX     56
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    LAX             56
HETSYN     LAX DIHOMO-GAMMA-LINOLENIC ACID
HETNAM     LAX EICOSA-8,11,14-TRIENOIC ACID
FORMUL      LAX    C20 H34 O2

RESIDUE   LAZ     23
CONECT      O7     1 C7  
CONECT      C7     3 O7   N8   C6  
CONECT      N8     3 C7   C9   H8  
CONECT      C9     4 N8   C10 1H9C 2H9C 
CONECT      C10    4 C9   O10 1H10 2H10 
CONECT      O10    2 C10  H10 
CONECT      C6     3 C7   C5   C1  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4  CL3   C2  
CONECT     CL3     1 C3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C6   C2   H1  
CONECT      H8     1 N8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H10    1 O10 
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
END
HET    LAZ             23
HETSYN     LAZ 4-CHLORO-N-(2-HYDROXYETHYL)BENZAMIDE
HETNAM     LAZ N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE
FORMUL      LAZ    C9 H10 N1 O2 CL1

RESIDUE   LBT     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  1H6C 2H6C 
CONECT      O1     2 C1   C4' 
CONECT      O2     2 C2   HA  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   HC  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      C1'    4 C2'  O1'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 O1   C3'  C5'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O1'    2 C1'  HD  
CONECT      O2'    2 C2'  HE  
CONECT      O3'    2 C3'  HF  
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    2 C6'  H6' 
CONECT      H1     1 C1  
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      HD     1 O1' 
CONECT      H3'    1 C3' 
CONECT      HE     1 O2' 
CONECT      HF     1 O3' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H6'    1 O6' 
END
HET    LBT             45
HETNAM     LBT LACTOSE
FORMUL      LBT    C12 H22 O11

RESIDUE   LBV     78
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      CAC    3 CBC  C3C 1HAC 
CONECT      C3C    3 CAC  C4C  C2C 
CONECT      C4C    3 C3C  N_C  CHD 
CONECT      N_C    3 C4C  C1C HN_C 
CONECT      C1C    3 N_C  O_C  C2C 
CONECT      O_C    1 C1C 
CONECT      C2C    4 C3C  C1C  CMC  H2C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CHD    3 C4C  C1D 1HHD 
CONECT      C1D    3 CHD  N_D  C2D 
CONECT      N_D    3 C1D  C4D HN_D 
CONECT      C4D    3 N_D  CHA  C3D 
CONECT      C3D    3 C4D  CAD  C2D 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O2D    2 CGD HO2D 
CONECT      O1D    1 CGD 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CHA    3 C4D  C1A 1HHA 
CONECT      C1A    3 CHA  C2A  N_A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O2A    2 CGA HO2A 
CONECT      O1A    1 CGA 
CONECT      C3A    3 C2A  CMA  C4A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      C4A    3 C3A  CHB  N_A 
CONECT      N_A    2 C1A  C4A 
CONECT      CHB    3 C4A  C1B 1HHB 
CONECT      C1B    3 CHB  N_B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      C3B    3 C2B  CAB  C4B 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      C4B    3 C3B  O_B  N_B 
CONECT      O_B    1 C4B 
CONECT      N_B    2 C1B  C4B 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HAC    1 CAC 
CONECT     HN_C    1 N_C 
CONECT      H2C    1 C2C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HHD    1 CHD 
CONECT     HN_D    1 N_D 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT     HO2D    1 O2D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HHA    1 CHA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT     HO2A    1 O2A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HHB    1 CHB 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
END
HET    LBV             78
HETSYN     LBV 2(R),3(E)- PHYTOCHROMOBILIN
HETNAM     LBV 3-{(2Z)-2-{[3-(2-CARBOXYETHYL)-5-{(Z)-[(3E,4S)-3-
HETNAM   2 LBV ETHYLIDENE-4-METHYL-5-OXOPYRROLIDIN-2-YLIDENE]METHYL}-
HETNAM   3 LBV 4-METHYL-1H-PYRROL-2-YL]METHYLENE}-4-METHYL-5-[(Z)-(3-
HETNAM   4 LBV METHYL-5-OXO-4-VINYL-1,5-DIHYDRO-2H-PYRROL-2-YLIDENE)
HETNAM   5 LBV METHYL]-2H-PYRROL-3-YL}PROPANOIC ACID
FORMUL      LBV    C33 H35 N4 O6

RESIDUE   LC      35
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    LC              35
HETNAM     LC  L-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      LC     C9 H14 N3 O8 P1

RESIDUE   LCA     38
CONECT      P      4 O1P  O2P  O5*  OXT 
CONECT      O1P    2 P    H1P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C3*    4 C2*  O3*  H3*  C4* 
CONECT      C6*    41H6* 2H6*  C4*  O2* 
CONECT      N9     3 C8   C4   C1* 
CONECT      C8     3 N9   N7   H8  
CONECT      C4     3 N9   C5   N3  
CONECT      N7     2 C8   C5  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 C5   N6   N1  
CONECT      C2*    4 C3*  O2* 1H2*  C1* 
CONECT      N6     3 C6  1H6  2H6  
CONECT      C4*    4 C5*  C3*  C6*  O4* 
CONECT      C1*    4 N9   C2*  H1*  O4* 
CONECT      C2     3 N3   H2   N1  
CONECT      N1     2 C6   C2  
CONECT      O4*    2 C4*  C1* 
CONECT      O2P    1 P   
CONECT      N3     2 C4   C2  
CONECT      O3*    2 C3*  HB  
CONECT      OXT    2 P    HA  
CONECT      O2*    2 C6*  C2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      HB     1 O3* 
xxCONECT      HA     1 OXT 
xxCONECT      H1P    1 O1P 
END
HET    LCA             38
HETNAM     LCA [(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5-
HETNAM   2 LCA DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN
HETNAM   3 LCA PHOSPHATE
FORMUL      LCA    C11 H14 N5 O7 P1

RESIDUE   LCC     39
CONECT      O5*    2 C5*  P   
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  O4*  C3*  C6* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   C5M  C4  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C4     3 C5   N4   N3  
CONECT      N4     3 C4  1H4  2H4  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      C3*    4 C4*  H3*  C2*  O3* 
CONECT      C2*    4 C1*  C3* 1H2*  O2* 
CONECT      O2*    2 C2*  C6* 
CONECT      O3*    2 C3*  H3T 
CONECT      C6*    4 C4*  O2* 1H6* 2H6* 
CONECT      P      4 O5*  O1P  O2P  OXT 
CONECT      O1P    2 P    H1P 
CONECT      O2P    1 P   
CONECT      OXT    2 P    HXT 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H3T    1 O3* 
xxCONECT      HXT    1 OXT 
xxCONECT      H1P    1 O1P 
END
HET    LCC             39
HETNAM     LCC [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-
HETNAM   2 LCC DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN
HETNAM   3 LCC PHOSPHATE
FORMUL      LCC    C11 H16 N3 O8 P1

RESIDUE   LCF     49
CONECT      C1     3 C8   C7   N   
CONECT      C2     4 N   1H2  2H2   C3  
CONECT      C3     4 C2   C10  C11  C4  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   N   
CONECT      C6     3 C5   C7   C12 
CONECT      C7     3 C1   C6   C18 
CONECT      N      3 C1   C2   C5  
CONECT      C8     4 C1   C9  1H8  2H8  
CONECT      C9     3 C8   O1   O2  
CONECT      O1     2 C9   HO1 
CONECT      O2     1 C9  
CONECT      C10    4 C3  1H10 2H10 3H10 
CONECT      C11    4 C3  1H11 2H11 3H11 
CONECT      C12    3 C6   C17  C13 
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 C7   C23  C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22 CL1  
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C18  C22  H23 
CONECT     CL1     1 C21 
xxCONECT      HO1    1 O1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    LCF             49
HETSYN     LCF LICOFELONE
HETNAM     LCF [6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-
HETNAM   2 LCF 1H-PYRROLIZIN-5-YL]ACETIC ACID
FORMUL      LCF    C23 H22 N1 O2 CL1

RESIDUE   LCG     39
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C3*    4 H3*  C4*  C2*  O3* 
CONECT      C6*    41H6* 2H6*  C4*  O2* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      C4     3 N9   C5   N3  
CONECT      N7     2 C8   C5  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 C5   O6   N1  
CONECT      C2*    4 C3* 1H2*  C1*  O2* 
CONECT      O6     1 C6  
CONECT      C4*    4 C5*  C3*  C6*  O4* 
CONECT      C1*    4 N9   C2*  H1*  O4* 
CONECT      C2     3 N1   N2   N3  
CONECT      N1     3 C6   C2   H1  
CONECT      O4*    2 C4*  C1* 
CONECT      O2P    2 P   2HOP 
CONECT      N2     3 C2  1H2  2H2  
CONECT      N3     2 C4   C2  
CONECT      O2*    2 C6*  C2* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H3T    1 O3* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    LCG             39
HETNAM     LCG [(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5-
HETNAM   2 LCG DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN
HETNAM   3 LCG PHOSPHATE
FORMUL      LCG    C11 H14 N5 O8 P1

RESIDUE   LCH     39
CONECT      O5*    2 C5*  P   
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C5M  C4  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C4     3 C5   N4   N3  
CONECT      N4     3 C4  1H4  2H4  
CONECT      N3     3 C4   C2   H3  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      C2*    4 C1*  C3*  O2* 1H2* 
CONECT      O2*    2 C2*  C6* 
CONECT      O3*    2 C3*  HA  
CONECT      C6*    4 C4*  O2* 1H6* 2H6* 
CONECT      P      4 O5*  O1P  O2P  OXT 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      OXT    2 P    HXT 
xxCONECT      HXT    1 OXT 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H3     1 N3  
CONECT      HA     1 O3* 
END
HET    LCH             39
HETNAM     LCH [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-
HETNAM   2 LCH DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN
HETNAM   3 LCH PHOSPHATE
FORMUL      LCH    C11 H16 N3 O8 P1

RESIDUE   LCO      4
CONECT     CL      3 O1   O2   O3  
CONECT      O1     1CL   
CONECT      O2     1CL   
CONECT      O3     1CL   
END
HET    LCO              4
HETNAM     LCO CHLORATE ION
FORMUL      LCO    O3 CL1 1-

RESIDUE   LCP      5
CONECT     CL      4 O1   O2   O3   O4  
CONECT      O1     1CL   
CONECT      O2     1CL   
CONECT      O3     1CL   
CONECT      O4     1CL   
END
HET    LCP              5
HETNAM     LCP PERCHLORATE ION
FORMUL      LCP    O4 CL1 1-

RESIDUE   LCS     38
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   ND   O   
CONECT      O      1 C   
CONECT      ND     3 C    OG   HND 
CONECT      OG     2 ND   CB  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT      HND    1 ND  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    LCS             38
HETSYN     LCS L-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
HETNAM     LCS L-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 LCS YLMETHYL]-N,O-CYCLOSERYLAMIDE
FORMUL      LCS    C11 H16 N3 O7 P1

RESIDUE   LCX     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      4 CA   O   1H   2H   
CONECT      O      2 C    HO  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE   CX   HNZ 
CONECT      CX     3 NZ   OX1  OX2 
CONECT      OX1    2 CX   HX1 
CONECT      OX2    1 CX  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HO     1 O   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HNZ    1 NZ  
CONECT      HX1    1 OX1 
END
HET    LCX             28
HETSYN     LCX (5R)-5-AMINO-6-HYDROXYHEXYLCARBAMIC ACID
HETNAM     LCX CARBOXYLATED LYSINE
FORMUL      LCX    C7 H16 N2 O3

RESIDUE   LDA     47
CONECT      N1     4 O1   CM1  CM2  C1  
CONECT      O1     1 N1  
CONECT      CM1    4 N1  1HM1 2HM1 3HM1 
CONECT      CM2    4 N1  1HM2 2HM2 3HM2 
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    LDA             47
HETNAM     LDA LAURYL DIMETHYLAMINE-N-OXIDE
FORMUL      LDA    C14 H31 N1 O1

RESIDUE   LDM     58
CONECT      N1     4 O1   CM1  CM2  C1  
CONECT      O1     2 N1   H1  
CONECT      C1     4 N1   C2  1H1C 2H1C 
CONECT      C3     4 N2  1H3C 2H3C  C2  
CONECT      C4     3 O2   C5   N2  
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C7     4 C8  1H7C 2H7C  C6  
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C10    4 C11 1H10 2H10  C9  
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      CM1    4 N1  1HM1 2HM1 3HM1 
CONECT      CM2    4 N1  1HM2 2HM2 3HM2 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      N2     3 C3   C4   H2  
CONECT      C14    4 C15 1H14 2H14  C13 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      O2     1 C4  
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      H1     1 O1  
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H2     1 N2  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    LDM             58
HETSYN     LDM [3-(DODECANOYLAMINO)PROPYL](HYDROXY)DIMETHYLAMMONIUM
HETNAM     LDM 3-LAURYLAMIDO-N,N'-DIMETHYLPROPYLAMINOXYDE
FORMUL      LDM    C17 H37 N2 O2

RESIDUE   LDO     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   OZ  1HE  2HE  
CONECT      OZ     2 CE   HOZ 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HOZ    1 OZ  
END
HET    LDO             23
HETNAM     LDO 6-HYDROXY-L-NORLEUCINE
FORMUL      LDO    C6 H13 N1 O3

RESIDUE   LDP     22
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C1     3 C7   C2   C6  
CONECT      C4     3 C5   C3   O2  
CONECT      C2     3 C1   C3   H2  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C4   C6   H5  
CONECT      C3     3 C4   C2   O1  
CONECT      O1     2 C3   HO1 
CONECT      O2     2 C4   HO2 
CONECT      C8     4 C7   N1  1H8  2H8  
CONECT      N1     3 C8  1HN1 2HN1 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
END
HET    LDP             22
HETSYN     LDP DOPAMINE
HETNAM     LDP L-DOPAMINE
FORMUL      LDP    C8 H11 N1 O2

RESIDUE   LDT     36
CONECT      C2     3 C4   C5   H2  
CONECT      C3     3 C6   C7   H3  
CONECT      C4     3 C2   C7   O15 
CONECT      C5     3 C2   C6   F9  
CONECT      C6     3 C3   C5   H6  
CONECT      C7     3 C3   C4   C11 
CONECT     BR8     1 C25 
CONECT      F9     1 C5  
CONECT      C11    3 C7   S16  N17 
CONECT      C13    4 N17  C24 1H13 2H13 
CONECT      F14    1 C27 
CONECT      O15    2 C4   C20 
CONECT      S16    1 C11 
CONECT      N17    3 C11  C13  H17 
CONECT      C20    4 O15  C32 1H20 2H20 
CONECT      C24    3 C13  C26  C27 
CONECT      C25    3BR8   C28  C29 
CONECT      C26    3 C24  C29  H26 
CONECT      C27    3 F14  C24  C28 
CONECT      C28    3 C25  C27  H28 
CONECT      C29    3 C25  C26  H29 
CONECT      C32    3 C20  O33  O34 
CONECT      O33    2 C32  H33 
CONECT      O34    1 C32 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H17    1 N17 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
xxCONECT      H33    1 O33 
END
HET    LDT             36
HETSYN     LDT [2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-
HETSYN   2 LDT PHENOXY]-ACETIC ACID
HETNAM     LDT IDD594
FORMUL      LDT    C16 H12 N1 O3 BR1 F2 S1

RESIDUE   LEA     17
CONECT      C2     3 O2   C3   O1  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      O1     1 C2  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    LEA             17
HETNAM     LEA LEVULINIC ACID
FORMUL      LEA    C5 H10 O2

RESIDUE   LED     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    3 CG   OE   HD2 
CONECT      OE     1 CD2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
xxCONECT      HXT    1 OXT 
CONECT      HD2    1 CD2 
END
HET    LED             21
HETNAM     LED (4R)-5-OXO-L-LEUCINE
FORMUL      LED    C6 H11 N1 O3

RESIDUE   LEF     22
CONECT      CD1    4 CG   F1  1HD1 2HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      CG     4 CD1  CD2  HG   CB  
CONECT      CB     4 CG   CA  1HBC 2HBC 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 CB   N    C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      F1     1 CD1 
CONECT      OXT    2 C    HXT 
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HA     1 CA  
CONECT      HG     1 CG  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HXT    1 OXT 
END
HET    LEF             22
HETNAM     LEF (4S)-5-FLUORO-L-LEUCINE
FORMUL      LEF    C6 H12 N1 O2 F1

RESIDUE   LEN     19
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      CG     4 CD2  CD1  CB   HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      CA     4 CB   N   1HA  2HA  
CONECT      N      3 CA  1HN  2HN  
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    LEN             19
HETNAM     LEN 3-METHYLBUTAN-1-AMINE
FORMUL      LEN    C5 H13 N1

RESIDUE   LEO     27
CONECT      C2     4 C6   C7  1H2  2H2  
CONECT      C3     4 C5   C7   C8   O14 
CONECT      C4     4 C5   C6  1H4  2H4  
CONECT      C5     4 C3   C4  1H5  2H5  
CONECT      C6     4 C2   C4   C17  H6  
CONECT      C7     4 C2   C3   O14  H7  
CONECT      C8     4 C3  1H8  2H8  3H8  
CONECT      O14    2 C3   C7  
CONECT      C17    3 C6   C21  C22 
CONECT      C21    3 C17 1H21 2H21 
CONECT      C22    4 C17 1H22 2H22 3H22 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    LEO             27
HETNAM     LEO D-LIMONENE 1,2-EPOXIDE
FORMUL      LEO    C10 H16 O1

RESIDUE   LET     52
CONECT      O7     1 C8  
CONECT      O4     2 C11  H4  
CONECT      C11    3 O4   O3   C10 
CONECT      O3     1 C11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9C 2H9C 
CONECT      C8     3 O7   C9   C7  
CONECT      C7     4 C8   O6  1H7C 2H7C 
CONECT      O6     2 C7   C5  
CONECT      C5     4 O6   C4  1H5C 2H5C 
CONECT      C4     3 C5   C3   NZ  
CONECT      C3     4 C4   C2  1H3C 2H3C 
CONECT      C2     4 C3   C1  1H2C 2H2C 
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   H1  
CONECT      O2     1 C1  
CONECT      NZ     2 C4   CE  
CONECT      CE     4 NZ   CD  1HEC 2HEC 
CONECT      CD     4 CE   CG  1HDC 2HDC 
CONECT      CG     4 CD   CB  1HGC 2HGC 
CONECT      CB     4 CG   CA  1HBC 2HBC 
CONECT      CA     4 CB   N    C    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H4     1 O4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
xxCONECT      H1     1 O1  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
END
HET    LET             52
HETSYN     LET 2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-
HETSYN   2 LET PROPYLIDENEAMINO]-HEXANOIC ACID
HETNAM     LET (Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]
HETNAM   2 LET PROPYLIDENE}-L-LYSINE
FORMUL      LET    C16 H26 N2 O8

RESIDUE   LEU     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      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HXT    1 OXT 
END
HET    LEU             22
HETNAM     LEU LEUCINE
FORMUL      LEU    C6 H13 N1 O2

RESIDUE   LFA     62
CONECT      C1     41H1  2H1  3H1   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    LFA             62
HETSYN     LFA LIPID FRAGMENT
HETNAM     LFA EICOSANE
FORMUL      LFA    C20 H42

RESIDUE   LFC     24
CONECT      O1A    1 C1  
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1B    2 C1  HO1B 
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  1H6  2H6  3H6  
CONECT      O5     2 C5   HO5 
CONECT     HO1B    1 O1B 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO5    1 O5  
END
HET    LFC             24
HETNAM     LFC 6-DEOXY-L-GALACTONIC ACID
FORMUL      LFC    C6 H12 O6

RESIDUE   LFN     31
CONECT      N1     2 C2   C10 
CONECT      C2     3 N1   O2   N3  
CONECT      C10    3 N1   C4A  N10 
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   O4   C4A 
CONECT      O4     1 C4  
CONECT      C4A    3 C10  C4   N5  
CONECT      N5     2 C4A  C5A 
CONECT      C5A    3 N5   C6   C9A 
CONECT      C6     3 C5A  C7   H6  
CONECT      C9A    3 C5A  C9   N10 
CONECT      C7     3 C6   C7M  C8  
CONECT      C7M    4 C7  1H7M 2H7M 3H7M 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1H8M 2H8M 3H8M 
CONECT      C9     3 C9A  C8   H9  
CONECT      N10    3 C10  C9A  C1* 
CONECT      C1*    4 N10 1H1* 2H1* 3H1* 
CONECT      H3     1 N3  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     3H7M    1 C7M 
CONECT     1H8M    1 C8M 
CONECT     2H8M    1 C8M 
CONECT     3H8M    1 C8M 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     3H1*    1 C1* 
END
HET    LFN             31
HETSYN     LFN 7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE
HETNAM     LFN LUMIFLAVIN
FORMUL      LFN    C13 H12 N4 O2

RESIDUE   LFR     24
CONECT      C1     4 C2   O1  1H1C 2H1C 
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  1H6C 2H6C 
CONECT      O1     2 C1   H1  
CONECT      O2     2 C2   H2  
CONECT      O3     2 C3   HA  
CONECT      O4     2 C4   HB  
CONECT      O5     2 C2   C5  
CONECT      O6     2 C6   H6  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H1     1 O1  
CONECT      H3     1 C3  
CONECT      H2     1 O2  
CONECT      H4     1 C4  
CONECT      HA     1 O3  
CONECT      H5     1 C5  
CONECT      HB     1 O4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    LFR             24
HETNAM     LFR BETA-L-FRUCTO-FURANOSE
FORMUL      LFR    C6 H12 O6

RESIDUE   LG      38
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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 C5   O6   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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3T    1 O3* 
END
HET    LG              38
HETNAM     LG  L-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      LG     C10 H14 N5 O8 P1

RESIDUE   LG1     43
CONECT      C05    3 H09  C06  C04 
CONECT      C06    3 C05  H10  C01 
CONECT      C01    3 C06  N14  C02 
CONECT      N14    3 C01  C13  C33 
CONECT      C13    3 N14  C18  C12 
CONECT      C18    3 C13  H26  C17 
CONECT      C17    3 C18  C16  C27 
CONECT      C16    3 C17  H28  C15 
CONECT      C15    3 C16  C19  C12 
CONECT      C19    3 C15  C20  C24 
CONECT      C20    3 C19  H29  C21 
CONECT      C21    3 C20  F30  C22 
CONECT      F30    1 C21 
CONECT      C22    3 C21  H31  C23 
CONECT      C23    3 C22  H32  C24 
CONECT      C24    3 C19  C23  NP5 
CONECT      NP5    3 C24  C11  C34 
CONECT      C11    3 NP5  C02  C12 
CONECT      C02    3 C01  C11  C03 
CONECT      C03    3 C02  H07  C04 
CONECT      C04    3 C05  C03  F08 
CONECT      F08    1 C04 
CONECT      C12    3 C13  C15  C11 
CONECT      C34    4 NP5  H35  H36  H37 
CONECT      C27    4 C17  H38  H39  H40 
CONECT      C33    4 N14  H41  H42  H43 
CONECT      H09    1 C05 
CONECT      H10    1 C06 
CONECT      H26    1 C18 
CONECT      H28    1 C16 
CONECT      H29    1 C20 
CONECT      H31    1 C22 
CONECT      H32    1 C23 
CONECT      H07    1 C03 
CONECT      H35    1 C34 
CONECT      H36    1 C34 
CONECT      H37    1 C34 
CONECT      H38    1 C27 
CONECT      H39    1 C27 
CONECT      H40    1 C27 
CONECT      H41    1 C33 
CONECT      H42    1 C33 
CONECT      H43    1 C33 
END
HET    LG1             43
HETNAM     LG1 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]
HETNAM   2 LG1 ACRIDIN-13-IUM
FORMUL      LG1    C22 H17 N2 F2

RESIDUE   LG2     56
CONECT      C1     3 C2   C6   C10 
CONECT      C2     3 C1   C3  2HC  
CONECT      C3     3 C2   C4   C11 
CONECT      C4     3 C3   C5   C27 
CONECT      C5     3 C4   C6  5HC  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     4 C6   C8   C23  C24 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C1   C9   C25  C26 
CONECT      C11    4 C3   C12  C21  C22 
CONECT      C12    3 C11  N13  C17 
CONECT      N13    2 C12  C14 
CONECT      C14    3 N13  C15 1HC4 
CONECT      C15    3 C14  C16  C18 
CONECT      C16    3 C15  C17 1HC6 
CONECT      C17    3 C12  C16 1HC7 
CONECT      C18    3 C15  O19  O20 
CONECT      O19    1 C18 
CONECT      O20    2 C18 2HO0 
CONECT      C21    4 C11  C22 1H21 2H21 
CONECT      C22    4 C11  C21 1H22 2H22 
CONECT      C23    4 C7  1H23 2H23 3H23 
CONECT      C24    4 C7  1H24 2H24 3H24 
CONECT      C25    4 C10 1H25 2H25 3H25 
CONECT      C26    4 C10 1H26 2H26 3H26 
CONECT      C27    4 C4  1H27 2H27 3H27 
CONECT     2HC     1 C2  
CONECT     5HC     1 C5  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1HC7    1 C17 
CONECT     1HC4    1 C14 
CONECT     1HC6    1 C16 
CONECT     2HO0    1 O20 
END
HET    LG2             56
HETNAM     LG2 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-
HETNAM   2 LG2 TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-
HETNAM   3 LG2 CARBOXYLIC ACID
FORMUL      LG2    C24 H29 N1 O2

RESIDUE   LG3     14
CONECT      C2     3 N1   N7   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N8   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   N1   H6  
CONECT      N1     2 C2   C6  
CONECT      N7     3 C2  1HN7 2HN7 
CONECT      N8     3 C4  1HN8 2HN8 
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
END
HET    LG3             14
HETNAM     LG3 PYRIMIDINE-2,4-DIAMINE
FORMUL      LG3    C4 H6 N4

RESIDUE   LG4     16
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C8   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   N7  
CONECT      N7     3 C6  1HN7 2HN7 
CONECT      C8     4 C3  1H8  2H8  3H8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT      H2     1 C2  
END
HET    LG4             16
HETSYN     LG4 2-AMINO-5-PICOLINE
HETNAM     LG4 5-METHYLPYRIDIN-2-AMINE
FORMUL      LG4    C6 H8 N2

RESIDUE   LG5     18
CONECT      C1     3 C2   C6   H1  
CONECT      C2     4 C1   N3  1H2  2H2  
CONECT      N3     3 C2   C7   C4  
CONECT      C4     3 N3   C5   H4  
CONECT      C5     3 C4   C6   N8  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 N3  1H7  2H7  3H7  
CONECT      N8     3 C5  1HN8 2HN8 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT      H4     1 C4  
END
HET    LG5             18
HETSYN     LG5 1-METHYL-1-LAMBDA-5-PYRIDIN-3-YL-AMINE
HETNAM     LG5 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE
FORMUL      LG5    C6 H10 N2

RESIDUE   LG6     30
CONECT      C1     4 C2   O1   C3   H1  
CONECT      O2A    1 C2  
CONECT      C2     3 C1   O2A  O2B 
CONECT      O2B    2 C2   H2B 
CONECT      O1     2 C1   HO1 
CONECT      C3     4 C1   O3   C4   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O4     2 C4   HO4 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O5     2 C5   HO5 
CONECT      P      4 O6   O1P  O2P  O3P 
CONECT      O6     2 C6   P   
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT      H2B    1 O2B 
CONECT      H1     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     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    LG6             30
HETNAM     LG6 L-GULURONIC ACID 6-PHOSPHATE
FORMUL      LG6    C6 H13 O10 P1

RESIDUE   LG7     36
CONECT      C13    3 C14  C12  H13 
CONECT      C18    3 C17  C19  H18 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    3 C17  C15  C21 
CONECT      C15    3 C16  C14  C22 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C16  C20  C12 
CONECT      C22    2 C15  N23 
CONECT      C12    3 C13  C21  N9  
CONECT      O1     2 C2   HO1 
CONECT      C2     4 O1   C3   C6   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C10  C6  
CONECT      C6     4 C2   N5   C7   H6  
CONECT      C7     3 C6   N9   O8  
CONECT      O8     1 C7  
CONECT      N9     3 C12  C7   C10 
CONECT      C10    3 N5   N9   O11 
CONECT      O11    1 C10 
CONECT      C14    3 C13  C15  H14 
CONECT      N23    1 C22 
CONECT      H13    1 C13 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H14    1 C14 
END
HET    LG7             36
HETNAM     LG7 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-
HETNAM   2 LG7 PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
FORMUL      LG7    C17 H13 N3 O3

RESIDUE   LGC     22
CONECT      C1     3 C2   O5   O1  
CONECT      C2     4 C1   O2   C3   HC2 
CONECT      O5     2 C1   C5  
CONECT      O1     1 C1  
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 O5   C4   C6   HC5 
CONECT      C6     4 C5   O6  1HC6 2HC6 
CONECT      O6     2 C6   HO6 
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     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HO6    1 O6  
END
HET    LGC             22
HETSYN     LGC GLUCONOLACTONE
HETNAM     LGC (3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)
HETNAM   2 LGC TETRAHYDRO-2H-PYRAN-2-ONE
FORMUL      LGC    C6 H10 O6

RESIDUE   LGP     36
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3* 1H3* 2H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C1*    4 O4*  N9  1H1* 2H1* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    LGP             36
HETSYN     LGP LINEAR DECARBON-C2* GUANOSINE-5'-MONOPHOSPHATE
HETNAM     LGP N9-1-HYDROXY-PROP-2-OXYMETHYL-GUANINE-3'-MONOPHOSPHATE
FORMUL      LGP    C9 H14 N5 O7 P1

RESIDUE   LGU     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   O6A  O6B 
CONECT      O6A    1 C6  
CONECT      O6B    2 C6   HOB 
CONECT      O1     2 C1   HO1 
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  
xxCONECT      HOB    1 O6B 
END
HET    LGU             23
HETNAM     LGU L-GLUCURONIC ACID
FORMUL      LGU    C6 H10 O7

RESIDUE   LGZ     85
CONECT      O01    2 C02  C44 
CONECT      C02    3 O01  O03  NP4 
CONECT      O03    1 C02 
CONECT      NP4    3 C02  C05  H1  
CONECT      C05    4 NP4  C06  C36  H2  
CONECT      C06    4 C05  O07  C08  H3  
CONECT      O07    2 C06  H4  
CONECT      C08    4 C06  C09  H5   H6  
CONECT      C09    4 C08  C10  C17  N29 
CONECT      C10    4 C09  C11  H7   H8  
CONECT      C11    3 C10  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      C17    3 C09  O18  C35 
CONECT      O18    1 C17 
CONECT      C19    4 C20  C28  C35  H14 
CONECT      C20    4 C19  O1   C22  H15 
CONECT      O1     2 C20  C1  
CONECT      C22    4 C20  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 C19  C23  C27 
CONECT      N29    3 C09  C30  H22 
CONECT      C30    3 N29  C35  H23 
CONECT      C35    3 C17  C19  C30 
CONECT      C36    4 C05  C37  H24  H25 
CONECT      C37    3 C36  C38  C42 
CONECT      C38    3 C37  C39  H26 
CONECT      C39    3 C38  C40  H27 
CONECT      C40    3 C39  C41  H28 
CONECT      C41    3 C40  C42  H29 
CONECT      C42    3 C37  C41  H30 
CONECT      C44    4 O01  C45  C48  H31 
CONECT      C45    4 C44  O46  H32  H33 
CONECT      O46    2 C45  C47 
CONECT      C47    4 O46  C48  H34  H35 
CONECT      C48    4 C44  C47  H36  H37 
CONECT      C1     3 O1   N1   O2  
CONECT      N1     3 C1   H38  H39 
CONECT      O2     1 C1  
CONECT      H1     1 NP4 
CONECT      H2     1 C05 
CONECT      H3     1 C06 
CONECT      H4     1 O07 
CONECT      H5     1 C08 
CONECT      H6     1 C08 
CONECT      H7     1 C10 
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 C19 
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 N29 
CONECT      H23    1 C30 
CONECT      H24    1 C36 
CONECT      H25    1 C36 
CONECT      H26    1 C38 
CONECT      H27    1 C39 
CONECT      H28    1 C40 
CONECT      H29    1 C41 
CONECT      H30    1 C42 
CONECT      H31    1 C44 
CONECT      H32    1 C45 
CONECT      H33    1 C45 
CONECT      H34    1 C47 
CONECT      H35    1 C47 
CONECT      H36    1 C48 
CONECT      H37    1 C48 
CONECT      H38    1 N1  
CONECT      H39    1 N1  
END
HET    LGZ             85
HETSYN     LGZ LGZ479 INHIBITOR
HETNAM     LGZ CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-
HETNAM   2 LGZ (TETRAHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-
HETNAM   3 LGZ 4,5-DIHYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER
FORMUL      LGZ    C36 H39 N3 O7

RESIDUE   LHG    124
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2  1HC1 2HC1 
CONECT      C2     4 C1   O2   C3   HC2 
CONECT      O2     2 C2   H02 
CONECT      C3     4 C2   O3  1HC3 2HC3 
CONECT      O3     2 C3   P   
CONECT      P      4 O3   O4   O5   O6  
CONECT      O4     2 P    HO4 
CONECT      O5     1 P   
CONECT      O6     2 P    C4  
CONECT      C4     4 O6   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6   O7   HC5 
CONECT      C6     4 C5   O8  1HC6 2HC6 
CONECT      O7     2 C5   C7  
CONECT      C7     3 O7   O9   C8  
CONECT      O9     1 C7  
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      O8     2 C6   C23 
CONECT      C23    3 O8   O10  C24 
CONECT      O10    1 C23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    5 C19  C21 1H20 2H20 2H30 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT      HO1    1 O1  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      H02    1 O2  
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
xxCONECT      HO4    1 O4  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C20 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
END
HET    LHG            124
HETNAM     LHG 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE
FORMUL      LHG    C38 H75 O10 P1

RESIDUE   LHU     34
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    LHU             34
HETNAM     LHU L-URIDINE-5'-MONOPHOSPHATE
FORMUL      LHU    C9 H13 N2 O9 P1

RESIDUE   LHY     28
CONECT      N      3 CA   C1   H   
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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      C1     3 N    N2   O1  
CONECT      O1     1 C1  
CONECT      N2     3 C1   O2   H2N 
CONECT      O2     2 N2   H2O 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HE1    1 CE1 
CONECT      HZ     1 CZ  
CONECT      HE2    1 CE2 
CONECT      HA     1 CA  
CONECT      H      1 N   
xxCONECT      HXT    1 OXT 
CONECT      H2N    1 N2  
CONECT      H2O    1 O2  
END
HET    LHY             28
HETNAM     LHY L-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE
FORMUL      LHY    C10 H12 N2 O4

RESIDUE   LI       1
CONECT     LI      0
END
HET    LI               1
HETNAM     LI  LITHIUM ION
FORMUL      LI     LI1 1+

RESIDUE   LI0     88
CONECT      C1     4 C2   C5  1H1  2H1  
CONECT      C2     4 C1   C30  C3   O5  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N1  1H4  2H4  
CONECT      N1     3 C4   C6   C5  
CONECT      C5     4 C1   N1  1H5  2H5  
CONECT      C6     3 N1   C7   C9  
CONECT      C7     3 C6   C27  H7  
CONECT      C8     3 C28  C9   H8  
CONECT      C9     3 C6   C8   H9  
CONECT      C10    3 N2   C28  O1  
CONECT      O1     1 C10 
CONECT      N2     3 C10  S14  HN2 
CONECT      S14    4 N2   C11  O3   O2  
CONECT      C11    3 S14  C12  C16 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  N3   C14 
CONECT      C14    3 C13  N4   C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  H16 
CONECT      O2     1 S14 
CONECT      O3     1 S14 
CONECT      N3     3 C13  O4   O24 
CONECT      O24    1 N3  
CONECT      O4     1 N3  
CONECT      N4     3 C14  C17  HN4 
CONECT      C17    4 N4   C26  C25  C18 
CONECT      C18    4 C17  S1  1H18 2H18 
CONECT      S1     2 C18  C20 
CONECT      C19    3 C20  C24  H19 
CONECT      C20    3 S1   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 C17 1H25 2H25 3H25 
CONECT      C26    4 C17 1H26 2H26 3H26 
CONECT      C27    3 C7   C28  H27 
CONECT      C28    3 C8   C10  C27 
CONECT      O5     2 C2   C29 
CONECT      C29    4 O5  1H29 2H29 3H29 
CONECT      C30    4 C2   C34 1H30 2H30 
CONECT      C31    3 C32  C36  H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C30  C33  C35 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C31  C35  H36 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HN2    1 N2  
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HN4    1 N4  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
END
HET    LI0             88
HETNAM     LI0 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-
HETNAM   2 LI0 DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)
HETNAM   3 LI0 SULFONYL]BENZAMIDE
FORMUL      LI0    C36 H40 N4 O6 S2

RESIDUE   LI1    131
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O1     2 C1   C11 
CONECT      O2     2 C2   C41 
CONECT      O3     2 C3   HO3 
CONECT      C41    4 O2   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44  C45  H43 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      C45    4 C43  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 C47  C49  C50  H48 
CONECT      C49    4 C48 1H49 2H49 3H49 
CONECT      C50    4 C48  C51 1H50 2H50 
CONECT      C51    4 C50  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    4 C52  C55 1H53 2H53 
CONECT      C55    4 C53  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    4 C56  C58 1H57 2H57 
CONECT      C58    4 C57  C59  C60  H58 
CONECT      C59    4 C58 1H59 2H59 3H59 
CONECT      C60    4 C58 1H60 2H60 3H60 
CONECT      C11    4 O1   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C20  C19  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29  C30  H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30 3H30 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT      H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT      H58    1 C58 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     3H59    1 C59 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     3H60    1 C60 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    LI1            131
HETSYN     LI1 LIPID FRAGMENT
HETNAM     LI1 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-
HETNAM   2 LI1 TRIMETHYLHEXADECAN-16-YL]GLYCEROL
FORMUL      LI1    C42 H86 O3

RESIDUE   LI2     58
CONECT      F1     1 C2  
CONECT      C2     3 F1   C3   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   N29 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   C8  
CONECT      C7     3 C2   C6   H7  
CONECT      C8     3 C6   O9   N10 
CONECT      O9     1 C8  
CONECT      N10    3 C8   C11  H10 
CONECT      C11    3 N10  C12  C28 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  N15  C27 
CONECT      N15    3 C14  C17  H15 
CONECT      C17    3 N15  C18  H17 
CONECT      C18    3 C17  C19  C27 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    3 C20  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      C27    3 C14  C18  C28 
CONECT      C28    3 C11  C27  H28 
CONECT      N29    3 C4   C30  C34 
CONECT      C30    4 N29  C31 1H30 2H30 
CONECT      C31    4 C30  O32 1H31 2H31 
CONECT      O32    2 C31  C33 
CONECT      C33    4 O32  C34 1H33 2H33 
CONECT      C34    4 N29  C33 1H34 2H34 
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H10    1 N10 
CONECT      H12    1 C12 
CONECT      H28    1 C28 
CONECT      H13    1 C13 
CONECT      H15    1 N15 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H22    1 C22 
CONECT      H26    1 C26 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
END
HET    LI2             58
HETNAM     LI2 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-
HETNAM   2 LI2 1H-INDOL-5-YL]BENZAMIDE
FORMUL      LI2    C26 H25 N4 O2 F1

RESIDUE   LI3     43
CONECT      F1     1 C2  
CONECT      C2     3 F1   C3   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   N21 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   C8  
CONECT      C7     3 C2   C6   H7  
CONECT      C8     3 C6   O9   N10 
CONECT      O9     1 C8  
CONECT      N10    3 C8   C11  H10 
CONECT      C11    3 N10  C12  C20 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  N15  C19 
CONECT      N15    3 C14  C17  H15 
CONECT      C17    3 N15  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C14  C18  C20 
CONECT      C20    3 C11  C19  H20 
CONECT      N21    3 C4   C22  C26 
CONECT      C22    4 N21  C23 1H22 2H22 
CONECT      C23    4 C22  O24 1H23 2H23 
CONECT      O24    2 C23  C25 
CONECT      C25    4 O24  C26 1H25 2H25 
CONECT      C26    4 N21  C25 1H26 2H26 
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H10    1 N10 
CONECT      H12    1 C12 
CONECT      H20    1 C20 
CONECT      H13    1 C13 
CONECT      H15    1 N15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
END
HET    LI3             43
HETNAM     LI3 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE
FORMUL      LI3    C19 H18 N3 O2 F1

RESIDUE   LI4     33
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   O10 
CONECT      C4     3 C3   N12  N3  
CONECT      C6     3 C1   N3   H6  
CONECT      O10    2 C3   C9  
CONECT      N12    3 C4  1H12 2H12 
CONECT      C13    3 C15  C19  H13 
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  C9  
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C16  C25  H26 
CONECT      N3     2 C4   C6  
CONECT      C9     4 O10  C23 1H9C 2H9C 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H13    1 C13 
CONECT      H19    1 C19 
CONECT      H17    1 C17 
CONECT      H26    1 C26 
CONECT      H18    1 C18 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
END
HET    LI4             33
HETNAM     LI4 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE
FORMUL      LI4    C16 H14 N2 O1

RESIDUE   LI5     26
CONECT      O2P    2 P    H2P 
CONECT      P      3 O2P  O3P  O1P 
CONECT      O1P    1 P   
CONECT      O3P    2 P    C1  
CONECT      C1     4 O3P  C2  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C30  O30 
CONECT      O30    1 C4  
CONECT      C30    3 C4   C31  O5  
CONECT      O5     1 C30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      H2P    1 O2P 
END
HET    LI5             26
HETNAM     LI5 2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE
FORMUL      LI5    C7 H12 O6 P1

RESIDUE   LI6     23
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N10  C6  
CONECT      C6     3 C5   C7   C1  
CONECT      C7     3 C6   C8   O14 
CONECT      C8     3 C7   C9   O13 
CONECT      O12    1 C9  
CONECT      C9     3 C8   O12  N10 
CONECT      O13    2 C8   H13 
CONECT      N10    3 C5   C9   C11 
CONECT      C11    4 N10 1H11 2H11 3H11 
CONECT      O14    2 C7   H14 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C6   C2   H1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H13    1 O13 
CONECT      H14    1 O14 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    LI6             23
HETNAM     LI6 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
FORMUL      LI6    C10 H9 N1 O3

RESIDUE   LI7     28
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C9   C6  
CONECT      C6     3 C5   N7   C1  
CONECT      C8     3 C9   O18  N7  
CONECT      C13    3 C12  C14  H13 
CONECT      C15    3 C14  C16  H15 
CONECT      O18    1 C8  
CONECT      C9     3 C5   C8   N10 
CONECT      N7     3 C6   C8   HN7 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C6   C2   H1  
CONECT      N10    2 C9   C11 
CONECT      C11    3 N10  C16  C12 
CONECT      C12    3 C13  C11  H12 
CONECT      C14    3 C13  C15  O17 
CONECT      O17    2 C14  H17 
CONECT      C16    3 C15  C11  H16 
CONECT      H17    1 O17 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      HN7    1 N7  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    LI7             28
HETNAM     LI7 (3E)-3-[(4-HYDROXYPHENYL)IMINO]-1H-INDOL-2(3H)-ONE
FORMUL      LI7    C14 H10 N2 O2

RESIDUE   LI8     66
CONECT      C1     3 C6   C2  BR7  
CONECT      C2     3 C1   N25  N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N5   N8  
CONECT      N5     2 C4   C6  
CONECT      C6     3 C1   N5   H6  
CONECT     BR7     1 C1  
CONECT      N8     3 C4   C10  HN8 
CONECT      C10    3 N8   C15  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  N16 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C10  C14  H15 
CONECT      N16    3 C12  C18  H16 
CONECT      C18    3 N16  O19  N20 
CONECT      O19    1 C18 
CONECT      N20    3 C18  C24  C21 
CONECT      C21    4 N20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 N20  C23 1H24 2H24 
CONECT      N25    3 C2   C27  H25 
CONECT      C27    4 N25  C28 1H27 2H27 
CONECT      C28    4 C27  C33 1H28 2H28 
CONECT      N29    3 C31  C33  H29 
CONECT      C31    3 N29  C34  O32 
CONECT      O32    1 C31 
CONECT      C33    4 C28  N29 1H33 2H33 
CONECT      C34    4 C31  C35  C36  C37 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34 1H36 2H36 3H36 
CONECT      C37    3 C34  N39  O38 
CONECT      O38    1 C37 
CONECT      N39    3 C37 1H39 2H39 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H39    1 N39 
CONECT     2H39    1 N39 
CONECT      H29    1 N29 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H25    1 N25 
CONECT      H6     1 C6  
CONECT      HN8    1 N8  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H11    1 C11 
CONECT      H16    1 N16 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
END
HET    LI8             66
HETNAM     LI8 N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]
HETNAM   2 LI8 PHENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-
HETNAM   3 LI8 DIMETHYLMALONAMIDE
FORMUL      LI8    C23 H31 N8 O3 BR1

RESIDUE   LI9     64
CONECT      C1     3 C4   C3   H1  
CONECT      C2     3 C6   C5   H2  
CONECT      C3     3 C1   C7   C6  
CONECT      C4     3 C1   C5   H4  
CONECT      C5     3 C2   C4   F9  
CONECT      C6     3 C2   C3   H6  
CONECT      C7     3 C3   C13  C16 
CONECT      F9     1 C5  
CONECT      N10    3 C16  C11  N17 
CONECT      C11    4 N10  C20  C21  H11 
CONECT      C12    4 N17 1H12 2H12 3H12 
CONECT      C13    3 C7   C14  N17 
CONECT      C14    3 C13  C26  N23 
CONECT      O15    1 C16 
CONECT      C16    3 C7   N10  O15 
CONECT      N17    3 N10  C12  C13 
CONECT      C18    4 N22  C21 1H18 2H18 
CONECT      C19    4 C20  N22 1H19 2H19 
CONECT      C20    4 C11  C19 1H20 2H20 
CONECT      C21    4 C11  C18 1H21 2H21 
CONECT      N22    3 C18  C19  H22 
CONECT      N23    2 C14  C27 
CONECT      C24    3 N28  C26  H24 
CONECT      N25    3 C29  C27  H25 
CONECT      C26    3 C14  C24  H26 
CONECT      C27    3 N23  N25  N28 
CONECT      N28    2 C24  C27 
CONECT      C29    4 N25  C31  C30  H29 
CONECT      C30    3 C29  C34  C33 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C32    3 C35  C36  H32 
CONECT      C33    3 C30  C36  H33 
CONECT      C34    3 C30  C35  H34 
CONECT      C35    3 C32  C34  H35 
CONECT      C36    3 C32  C33  H36 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H29    1 C29 
CONECT      H25    1 N25 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H11    1 C11 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H22    1 N22 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H32    1 C32 
CONECT      H36    1 C36 
CONECT      H33    1 C33 
END
HET    LI9             64
HETNAM     LI9 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]
HETNAM   2 LI9 AMINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-
HETNAM   3 LI9 PYRAZOL-3-ONE
FORMUL      LI9    C27 H29 N6 O1 F1

RESIDUE   LIA     51
CONECT      N1     3 C6   C2   S27 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N7   C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      N7     3 C4   C8   HN7 
CONECT      C8     3 N7   N9   N13 
CONECT      N9     2 C8   C10 
CONECT      C10    3 N9   C11  H10 
CONECT      C11    3 C10  C14  C12 
CONECT      C12    3 C11  N13  N26 
CONECT      N13    2 C8   C12 
CONECT      C14    3 C11  C16  O15 
CONECT      O15    1 C14 
CONECT      C16    3 C14  C17  C21 
CONECT      C17    3 C16  C18  F24 
CONECT      C18    3 C17  C19  F25 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C16  C20  O22 
CONECT      O22    2 C21  C23 
CONECT      C23    4 O22 1H23 2H23 3H23 
CONECT      F24    1 C17 
CONECT      F25    1 C18 
CONECT      N26    3 C12 1H26 2H26 
CONECT      S27    4 N1   C28  O29  O30 
CONECT      C28    4 S27 1H28 2H28 3H28 
CONECT      O29    1 S27 
CONECT      O30    1 S27 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H10    1 C10 
CONECT     1H26    1 N26 
CONECT     2H26    1 N26 
CONECT      HN7    1 N7  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    LIA             51
HETNAM     LIA (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}
HETNAM   2 LIA PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE
FORMUL      LIA    C18 H21 N5 O4 F2 S1

RESIDUE   LIB     58
CONECT      N1     3 C3   C1   C2  
CONECT      C4     3 C7   O13  C8  
CONECT      C5     3 C8   C2   H5  
CONECT      C6     3 C2   H6   C7  
CONECT      C7     3 C4   C6   H7  
CONECT      C8     3 C4   C5   H8  
CONECT      C20    3 N19  C23  C24 
CONECT      C22    3 C26  H22  C25 
CONECT      C24    3 C20  C25 CL28 
CONECT      C26    3 C22  C23  H26 
CONECT     CL28    1 C24 
CONECT      C25    3 C22  C24  H25 
CONECT      C23    3 C20  C26  H23 
CONECT      N19    3 C20  C1  HN19 
CONECT      C1     3 N1   N19  O18 
CONECT      O18    1 C1  
CONECT      C2     3 N1   C5   C6  
CONECT      O13    2 C4   C14 
CONECT      C14    4 O13 1H14 2H14 3H14 
CONECT      C3     3 N1   C32  N33 
CONECT      C32    3 C3   C37  H32 
CONECT      C37    3 C32  N38  H37 
CONECT      N38    2 C37  C34 
CONECT      C34    3 N38  N35  N33 
CONECT      N33    2 C3   C34 
CONECT      N35    3 C34  C40 HN35 
CONECT      C40    4 N35  C42  H40  C43 
CONECT      C43    4 C40 1H43 2H43 3H43 
CONECT      C42    4 C40  O45  C46  C47 
CONECT      C47    4 C42 1H47 2H47 3H47 
CONECT      C46    4 C42 1H46 2H46 3H46 
CONECT      O45    2 C42 HO45 
CONECT     HO45    1 O45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H40    1 C40 
CONECT     HN35    1 N35 
CONECT      H37    1 C37 
CONECT      H32    1 C32 
CONECT     HN19    1 N19 
CONECT      H23    1 C23 
CONECT      H26    1 C26 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H8     1 C8  
CONECT      H5     1 C5  
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
END
HET    LIB             58
HETSYN     LIB 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
HETNAM     LIB 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-
HETNAM   2 LIB DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-
HETNAM   3 LIB METHOXYPHENYL)UREA
FORMUL      LIB    C23 H26 N5 O3 CL1

RESIDUE   LIC     61
CONECT      N1     3 C3   C1   C2  
CONECT      C7     4 N5  1H7  2H7   C9  
CONECT      C13    3 C14  C9   H13 
CONECT      C15    3 C12  H15  C11 
CONECT      C21    3 C24  O30  C25 
CONECT      C22    3 C25  C2   H22 
CONECT      C24    3 C21  C23  H24 
CONECT     CL16    1 C12 
CONECT      C12    3 C15 CL16  C9  
CONECT      C11    3 C15  H11  C14 
CONECT      C14    3 C13  C11  H14 
CONECT      C9     3 C7   C13  C12 
CONECT      N5     3 C7   C1   HN5 
CONECT      C1     3 N1   N5   O4  
CONECT      O4     1 C1  
CONECT      C2     3 N1   C22  C23 
CONECT      C25    3 C21  C22  H25 
CONECT      O30    2 C21  C31 
CONECT      C31    4 O30 1H31 2H31 3H31 
CONECT      C23    3 C24  C2   H23 
CONECT      C3     3 N1   C35  N42 
CONECT      C35    3 C3   C37  H35 
CONECT      C37    3 C35  N39  H37 
CONECT      N39    2 C37  C41 
CONECT      C41    3 N39  N36  N42 
CONECT      N42    2 C3   C41 
CONECT      N36    3 C41  C43 HN36 
CONECT      C43    4 N36  C47  H43  C45 
CONECT      C45    4 C43 1H45 2H45 3H45 
CONECT      C47    4 C43  O52  C51  C53 
CONECT      C53    4 C47 1H53 2H53 3H53 
CONECT      O52    2 C47 HO52 
CONECT      C51    4 C47 1H51 2H51 3H51 
CONECT     HO52    1 O52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT      H43    1 C43 
CONECT     HN36    1 N36 
CONECT      H37    1 C37 
CONECT      H35    1 C35 
CONECT      HN5    1 N5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H15    1 C15 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H25    1 C25 
CONECT      H22    1 C22 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
END
HET    LIC             61
HETSYN     LIC 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
HETNAM     LIC 3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-
HETNAM   2 LIC DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-
HETNAM   3 LIC METHOXYPHENYL)UREA
FORMUL      LIC    C24 H28 N5 O3 CL1

RESIDUE   LID     43
CONECT      C5     3 N6   N14  N4  
CONECT      C8     3 N7   N12  N9  
CONECT      C10    4 C11  N7  1H10 2H10 
CONECT      N12    3 C8   C13  H12 
CONECT      C13    3 N12  C21  C25 
CONECT      C15    3 N14  C20  C16 
CONECT      C17    3 C18  C16  H17 
CONECT      C20    3 C15  F27  C19 
CONECT      C21    3 C13  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C24    3 C23  C25  H24 
CONECT      F28    1 C16 
CONECT      C16    3 C15  C17  F28 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C20  C18  H19 
CONECT      F27    1 C20 
CONECT      N14    3 C5   C15  H14 
CONECT      N6     2 C5   C1  
CONECT      N4     2 C5   C3  
CONECT      C3     3 N4   N7   C2  
CONECT      N7     3 C8   C10  C3  
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C2     3 C3   N9   C1  
CONECT      C1     3 N6   C2   H1  
CONECT      N9     2 C8   C2  
CONECT      C23    3 C22  C24  H23 
CONECT      C25    3 C13  C24 CL26 
CONECT     CL26    1 C25 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 N12 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H1     1 C1  
CONECT      H14    1 N14 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
END
HET    LID             43
HETSYN     LID 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
HETNAM     LID 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-
HETNAM   2 LID ETHYL-9H-PURINE-1,7-DIIUM
FORMUL      LID    C19 H15 N6 CL1 F2

RESIDUE   LIE     45
CONECT      C5     3 N4   N2   O9  
CONECT      C6     3 C3   N8   N2  
CONECT      C7     4 N8   C25  C26  H7  
CONECT      C10    3 N12  N11  N8  
CONECT      N12    3 C10  C34 HN12 
CONECT      C13    3 O9   C16  C15 
CONECT      C15    3 C13  F19  C18 
CONECT      C17    3 C16  C14  H17 
CONECT      C26    4 C7  1H26 2H26 3H26 
CONECT      F40    1 C36 
CONECT      C36    3 F40  C39  C34 
CONECT      C39    3 C36  C35  H39 
CONECT      C35    3 C39  C38  H35 
CONECT      C38    3 C35  C37  H38 
CONECT      C37    3 C38  C34  H37 
CONECT      C34    3 N12  C36  C37 
CONECT      N11    2 C10  C3  
CONECT      C3     3 C6   N11  C1  
CONECT      C1     3 C3   N4   H1  
CONECT      N8     3 C6   C7   C10 
CONECT      C25    4 C7  1H25 2H25 3H25 
CONECT      N2     2 C5   C6  
CONECT      N4     2 C5   C1  
CONECT      O9     2 C5   C13 
CONECT      F19    1 C15 
CONECT      C18    3 C15  C14  H18 
CONECT      C14    3 C17  C18  H14 
CONECT      C16    3 C13  C17  F20 
CONECT      F20    1 C16 
CONECT      H7     1 C7  
CONECT     HN12    1 N12 
CONECT      H17    1 C17 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H39    1 C39 
CONECT      H35    1 C35 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H1     1 C1  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H18    1 C18 
CONECT      H14    1 C14 
END
HET    LIE             45
HETNAM     LIE 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL
HETNAM   2 LIE -9H-PURIN-8-AMINE
FORMUL      LIE    C20 H16 N5 O1 F3

RESIDUE   LIF     58
CONECT      F1     1 C2  
CONECT      C2     4 F1   C5   F3   F4  
CONECT      F3     1 C2  
CONECT      F4     1 C2  
CONECT      C5     3 C2   C6   C10 
CONECT      C6     3 C5   C7   H6  
CONECT      C10    3 C5   H10  C9  
CONECT      C9     3 C10  H9   C8  
CONECT      C8     3 C9   C7   F11 
CONECT      F11    1 C8  
CONECT      C7     3 C6   C8   N12 
CONECT      N12    3 C7   C13  H12 
CONECT      C13    3 N12  N15  O14 
CONECT      O14    1 C13 
CONECT      N15    3 C13  C16  H15 
CONECT      C16    3 N15  C21  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C22  C20 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C16  C20  H21 
CONECT      C22    3 C19  C23  C30 
CONECT      C23    3 C22  O24  C32 
CONECT      C32    3 C23  C37  C33 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C34  C36  O38 
CONECT      C36    3 C35  C37  H36 
CONECT      C37    3 C32  C36  H37 
CONECT      O38    2 C35  C39 
CONECT      C39    4 O38 1H39 2H39 3H39 
CONECT      O24    2 C23  C25 
CONECT      C25    3 O24  N26  C30 
CONECT      N26    2 C25  C27 
CONECT      C30    3 C22  C25  C29 
CONECT      C29    3 C30  N31  N28 
CONECT      N31    3 C29 1H31 2H31 
CONECT      N28    2 C29  C27 
CONECT      C27    3 N26  N28  H27 
CONECT     1H31    1 N31 
CONECT     2H31    1 N31 
CONECT      H27    1 C27 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H15    1 N15 
CONECT      H12    1 N12 
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
END
HET    LIF             58
HETSYN     LIF N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]
HETSYN   2 LIF PYRIMIDIN-5-YL}PHENYL)-N'-[2-FLUORO-5-
HETSYN   3 LIF (TRIFLUOROMETHYL)PHENYL]UREA
HETNAM     LIF N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-
HETNAM   2 LIF 5-YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]
HETNAM   3 LIF UREA
FORMUL      LIF    C27 H19 N5 O3 F4

RESIDUE   LIG     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 1H17 2H17 
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     HC22    1 C22 
CONECT     HC24    1 C24 
CONECT     HC26    1 C26 
CONECT     HC28    1 C28 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HC8    1 C8  
CONECT     HC10    1 C10 
CONECT     HC13    1 C13 
CONECT     HC15    1 C15 
CONECT      HN1    1 N1  
END
HET    LIG             29
HETNAM     LIG 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
FORMUL      LIG    C15 H11 N3

RESIDUE   LIH     42
CONECT      C4A    3 C4   C8A  C5  
CONECT      C4     3 C4A  N3   N4  
CONECT      C2     3 N3   N1   N2  
CONECT      C8A    3 C4A  N1   N8  
CONECT      C5     3 C4A  C6   C5A 
CONECT      C6     3 C5   C7   C9  
CONECT      C7     3 C6   N8  1H7  
CONECT      C5A    4 C5  1H5A 2H5A 3H5A 
CONECT      C5'    3 C6' C4A'  N10 
CONECT      C6'    3 C5'  C7' 1H6' 
CONECT      C7'    3 C6'  C8' 1H7' 
CONECT      C8'    3 C7' C8A' 1H8' 
CONECT      C9     4 C6   N10 1H9  2H9  
CONECT      C4'    3C4A'  C3' 1H4' 
CONECT     C4A'    3 C5'  C4' C8A' 
CONECT     C8A'    3 C8' C4A'  N1' 
CONECT      C2'    3 C3'  N1' 1H2' 
CONECT      C3'    3 C4'  C2' 1H3' 
CONECT      N3     2 C4   C2  
CONECT      N1     2 C2   C8A 
CONECT      N8     2 C8A  C7  
CONECT      N1'    2C8A'  C2' 
CONECT      N10    3 C5'  C9  1H10 
CONECT      N4     3 C4  1H4  2H4  
CONECT      N2     3 C2  1H2  2H2  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT     1H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 N10 
CONECT     1H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     1H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     1H4'    1 C4' 
END
HET    LIH             42
HETSYN     LIH SRI-9439
HETNAM     LIH 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-
HETNAM   2 LIH METHYLPYRIDO[2,3-D]PYRIMIDINE
FORMUL      LIH    C18 H17 N7

RESIDUE   LII     44
CONECT      C4A    3 C4   C8A  C5  
CONECT      C4     3 C4A  N3   N4  
CONECT      C2     3 N3   N1   N16 
CONECT      C8A    3 C4A  N1   N8  
CONECT      C5     3 C4A  C6   C5A 
CONECT      C6     3 C5   C7   C9  
CONECT      C7     3 C6   N8  1H7  
CONECT      C5A    4 C5  1H5  2H5  3H5  
CONECT      C9     3 C6   C10 1H9  
CONECT      C1'    3 C2'  C6'  C10 
CONECT      C2'    3 C1'  C3'  O2' 
CONECT      C3'    3 C2'  C4' 1H3' 
CONECT      C4'    3 C3'  C5' 1H4' 
CONECT      C5'    3 C4'  C6'  O5' 
CONECT      C6'    3 C1'  C5' 1H6' 
CONECT      C10    3 C9   C1' 1H10 
CONECT     C2A'    4 O2' 1H2A 2H2A 3H2A 
CONECT     C5A'    4 O5' 1H5' 2H5' 3H5' 
CONECT      N3     2 C4   C2  
CONECT      N1     2 C2   C8A 
CONECT      N8     2 C8A  C7  
CONECT      N4     3 C4  1H4  2H4  
CONECT      N16    3 C2  1H16 2H16 
CONECT      O2'    2 C2' C2A' 
CONECT      O5'    2 C5' C5A' 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT     1H7     1 C7  
CONECT     1H5     1 C5A 
CONECT     2H5     1 C5A 
CONECT     3H5     1 C5A 
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H6'    1 C6' 
CONECT     1H5'    1C5A' 
CONECT     2H5'    1C5A' 
CONECT     3H5'    1C5A' 
CONECT     1H4'    1 C4' 
CONECT     1H3'    1 C3' 
CONECT     1H2A    1C2A' 
CONECT     2H2A    1C2A' 
CONECT     3H2A    1C2A' 
END
HET    LII             44
HETSYN     LII SRI-9662
HETNAM     LII (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-
HETNAM   2 LII 5-METHYLPYRIDO[2,3-D]PYRIMIDINE
FORMUL      LII    C18 H19 N5 O2

RESIDUE   LIJ     96
CONECT      C4     4 C5  1H4  2H4  3H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C3   S8   H7  
CONECT      C10    4 C9   C11  N40  H10 
CONECT      N12    3 C13  C11 HN12 
CONECT      C13    4 N12  C14  C21  H13 
CONECT      C15    3 C16  C14  C20 
CONECT      C17    3 C16  C18  H17 
CONECT      C20    3 C15  C19  H20 
CONECT      C21    4 C13  O21  C22  H21 
CONECT      C22    4 C21  N23 1H22 2H22 
CONECT      C24    4 N23  C25 1H24 2H24 
CONECT      C26    3 C27  C25  H26 
CONECT      C28    3 C27  C29  H28 
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C7   C2  1H3  2H3  
CONECT      S8     4 C7   C9   O8B  O8A 
CONECT      O8B    1 S8  
CONECT      O8A    1 S8  
CONECT      C9     4 C10  S8  1H9  2H9  
CONECT      C11    3 C10  N12  O11 
CONECT      O11    1 C11 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C16    3 C15  C17  H16 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C20  C18  H19 
CONECT      O21    2 C21 HO21 
CONECT      N23    3 C22  C24 HN23 
CONECT      C25    3 C24  C26  C30 
CONECT      C27    3 C26  C28  O27 
CONECT      O27    2 C27  C31 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C25  C29  H30 
CONECT      C31    4 O27 1H31 2H31 3H31 
CONECT      N40    3 C10  C41 HN40 
CONECT      C41    3 N40  O42  O43 
CONECT      O42    1 C41 
CONECT      O43    2 C41  C44 
CONECT      C44    4 O43  C45 1H44 2H44 
CONECT      C45    3 C44  C50  C46 
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     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT     HN12    1 N12 
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     HO21    1 O21 
CONECT     HN23    1 N23 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     HN40    1 N40 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      H46    1 C46 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
CONECT      H50    1 C50 
END
HET    LIJ             96
HETNAM     LIJ BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-
HETNAM   2 LIJ METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-
HETNAM   3 LIJ PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE
FORMUL      LIJ    C36 H49 N3 O7 S1

RESIDUE   LIL     86
CONECT      C1E    3 C2E  O1E  O3E 
CONECT      C2E    4 C1E  C3E 1H2E 2H2E 
CONECT      C3E    4 C2E  C4E  O2E 1H3E 
CONECT      C4E    4 C3E  C5E 1H4E 2H4E 
CONECT      C5E    4 C4E  C6E 1H5E 2H5E 
CONECT      C6E    4 C5E  C7E 1H6E 2H6E 
CONECT      C7E    4 C6E  C8E 1H7E 2H7E 
CONECT      C8E    4 C7E  C9E 1H8E 2H8E 
CONECT      C9E    4 C8E  C0S 1H9E 2H9E 
CONECT      C0S    4 C9E  C1S 1H0S 2H0S 
CONECT      C1S    4 C0S  C2S 1H1S 2H1S 
CONECT      C2S    4 C1S  C3S 1H2S 2H2S 
CONECT      C3S    4 C2S  C4S 1H3S 2H3S 
CONECT      C4S    4 C3S  C5S 1H4S 2H4S 
CONECT      C5S    4 C4S 1H5S 2H5S 3H5S 
CONECT      O1E    1 C1E 
CONECT      O2E    2 C3E  C1F 
CONECT      C1F    3 O2E  C2F  O1F 
CONECT      C2F    4 C1F  C3F 1H2F 2H2F 
CONECT      C3F    4 C2F  C4F 1H3F 2H3F 
CONECT      C4F    4 C3F  C5F 1H4F 2H4F 
CONECT      C5F    4 C4F  C6F 1H5F 2H5F 
CONECT      C6F    4 C5F  C7F 1H6F 2H6F 
CONECT      C7F    4 C6F  C8F 1H7F 2H7F 
CONECT      C8F    4 C7F  C9F 1H8F 2H8F 
CONECT      C9F    4 C8F  C0T 1H9F 2H9F 
CONECT      C0T    4 C9F  C1T 1H0T 2H0T 
CONECT      C1T    4 C0T  C2T 1H1T 2H1T 
CONECT      C2T    4 C1T  C3T 1H2T 2H2T 
CONECT      C3T    4 C2T 1H3T 2H3T 3H3T 
CONECT      O1F    1 C1F 
CONECT      O3E    2 C1E  HO3 
CONECT     1H5S    1 C5S 
CONECT     2H5S    1 C5S 
CONECT     3H5S    1 C5S 
CONECT     1H4S    1 C4S 
CONECT     2H4S    1 C4S 
CONECT     1H3S    1 C3S 
CONECT     2H3S    1 C3S 
CONECT     1H2S    1 C2S 
CONECT     2H2S    1 C2S 
CONECT     1H1S    1 C1S 
CONECT     2H1S    1 C1S 
CONECT     1H0S    1 C0S 
CONECT     2H0S    1 C0S 
CONECT     1H9E    1 C9E 
CONECT     2H9E    1 C9E 
CONECT     1H8E    1 C8E 
CONECT     2H8E    1 C8E 
CONECT     1H7E    1 C7E 
CONECT     2H7E    1 C7E 
CONECT     1H6E    1 C6E 
CONECT     2H6E    1 C6E 
CONECT     1H5E    1 C5E 
CONECT     2H5E    1 C5E 
CONECT     1H4E    1 C4E 
CONECT     2H4E    1 C4E 
CONECT     1H2E    1 C2E 
CONECT     2H2E    1 C2E 
CONECT     1H3E    1 C3E 
xxCONECT      HO3    1 O3E 
CONECT     1H3T    1 C3T 
CONECT     2H3T    1 C3T 
CONECT     3H3T    1 C3T 
CONECT     1H2T    1 C2T 
CONECT     2H2T    1 C2T 
CONECT     1H1T    1 C1T 
CONECT     2H1T    1 C1T 
CONECT     1H0T    1 C0T 
CONECT     2H0T    1 C0T 
CONECT     1H9F    1 C9F 
CONECT     2H9F    1 C9F 
CONECT     1H8F    1 C8F 
CONECT     2H8F    1 C8F 
CONECT     1H7F    1 C7F 
CONECT     2H7F    1 C7F 
CONECT     1H6F    1 C6F 
CONECT     2H6F    1 C6F 
CONECT     1H5F    1 C5F 
CONECT     2H5F    1 C5F 
CONECT     1H4F    1 C4F 
CONECT     2H4F    1 C4F 
CONECT     1H3F    1 C3F 
CONECT     2H3F    1 C3F 
CONECT     1H2F    1 C2F 
CONECT     2H2F    1 C2F 
END
HET    LIL             86
HETNAM     LIL 2-TRIDECANOYLOXY-PENTADECANOIC ACID
FORMUL      LIL    C28 H54 O4

RESIDUE   LIM     46
CONECT      C1J    3 C2J  O1J  O3J 
CONECT      C2J    4 C1J  C3J 1H2J 2H2J 
CONECT      C3J    3 C2J  C4J  O2J 
CONECT      C4J    4 C3J  C5J 1H4J 2H4J 
CONECT      C5J    4 C4J  C6J 1H5J 2H5J 
CONECT      C6J    4 C5J  C7J 1H6J 2H6J 
CONECT      C7J    4 C6J  C8J 1H7J 2H7J 
CONECT      C8J    4 C7J  C9J 1H8J 2H8J 
CONECT      C9J    4 C8J  C0X 1H9J 2H9J 
CONECT      C0X    4 C9J  C1X 1H0X 2H0X 
CONECT      C1X    4 C0X  C2X 1H1X 2H1X 
CONECT      C2X    4 C1X  C3X 1H2X 2H2X 
CONECT      C3X    4 C2X  C4X 1H3X 2H3X 
CONECT      C4X    4 C3X  C5X 1H4X 2H4X 
CONECT      C5X    4 C4X 1H5X 2H5X 3H5X 
CONECT      O1J    1 C1J 
CONECT      O2J    1 C3J 
CONECT      O3J    2 C1J  HO3 
CONECT     1H5X    1 C5X 
CONECT     2H5X    1 C5X 
CONECT     3H5X    1 C5X 
CONECT     1H4X    1 C4X 
CONECT     2H4X    1 C4X 
CONECT     1H3X    1 C3X 
CONECT     2H3X    1 C3X 
CONECT     1H2X    1 C2X 
CONECT     2H2X    1 C2X 
CONECT     1H1X    1 C1X 
CONECT     2H1X    1 C1X 
CONECT     1H0X    1 C0X 
CONECT     2H0X    1 C0X 
CONECT     1H9J    1 C9J 
CONECT     2H9J    1 C9J 
CONECT     1H8J    1 C8J 
CONECT     2H8J    1 C8J 
CONECT     1H7J    1 C7J 
CONECT     2H7J    1 C7J 
CONECT     1H6J    1 C6J 
CONECT     2H6J    1 C6J 
CONECT     1H5J    1 C5J 
CONECT     2H5J    1 C5J 
CONECT     1H4J    1 C4J 
CONECT     2H4J    1 C4J 
CONECT     1H2J    1 C2J 
CONECT     2H2J    1 C2J 
xxCONECT      HO3    1 O3J 
END
HET    LIM             46
HETNAM     LIM 3-OXO-PENTADECANOIC ACID
FORMUL      LIM    C15 H28 O3

RESIDUE   LIN     13
CONECT      C1I    3 C2I  O1I  O3I 
CONECT      C2I    4 C1I  C3I 1H2I 2H2I 
CONECT      C3I    3 C2I  C4I  O2I 
CONECT      C4I    4 C3I 1H4I 2H4I 3H4I 
CONECT      O1I    1 C1I 
CONECT      O2I    1 C3I 
CONECT      O3I    2 C1I  HO3 
CONECT     1H4I    1 C4I 
CONECT     2H4I    1 C4I 
CONECT     3H4I    1 C4I 
CONECT     1H2I    1 C2I 
CONECT     2H2I    1 C2I 
xxCONECT      HO3    1 O3I 
END
HET    LIN             13
HETNAM     LIN 3-OXO-BUTYRIC ACID
FORMUL      LIN    C4 H6 O3

RESIDUE   LIO    110
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      C2     4 C1   C3   O2  1H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      C4     4 C5   O4P 1H4  2H4  
CONECT      C5     4 C4   N   1H5  2H5  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
CONECT      C11    3 C12  O3   O11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C31    3 C32  O2   O31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39 1H40 2H40 3H40 
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    2 P   1HOP 
CONECT      O2P    1 P   
CONECT      O3P    2 C1   P   
CONECT      O4P    2 C4   P   
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT     1HOP    1 O1P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
END
HET    LIO            110
HETNAM     LIO [1-PENTADECANOYL-2-DECANOYL-GLYCEROL-3-YL]PHOSPHONYL
HETNAM   2 LIO CHOLINE
FORMUL      LIO    C33 H67 N1 O8 P1 1+

RESIDUE   LIP     27
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      P1     4 O1   O7   O8   O9  
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 C6   HO6 
CONECT      O7     1 P1  
CONECT      O8     1 P1  
CONECT      O9     1 P1  
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      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    LIP             27
HETNAM     LIP L-MYO-INOSITOL-1-PHOSPHATE
FORMUL      LIP    C6 H11 O9 P1 2-

RESIDUE   LIQ     87
CONECT      C7     4 C3   S8  1H7  2H7  
CONECT      C10    4 C9   C11  N40  H10 
CONECT      N12    3 C13  C11 HN12 
CONECT      C13    4 N12  C14  C21  H13 
CONECT      C15    3 C14  C16  C20 
CONECT      C17    3 C16  F17  C18 
CONECT      C20    3 C15  C19  H20 
CONECT      C21    4 C13  O4   C22  H21 
CONECT      C22    4 C21  N23 1H22 2H22 
CONECT      C24    4 N23  C25 1H24 2H24 
CONECT      C26    3 C25  C27  H26 
CONECT      C28    4 C32  C27 1H28 2H28 
CONECT      C1     4 C1A  C2  1H1  2H1  
CONECT      C1A    4 C1  1H1A 2H1A 3H1A 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C7   C2  1H3  2H3  
CONECT      S8     4 C7   O1   C9   O2  
CONECT      O1     1 S8  
CONECT      O2     1 S8  
CONECT      C9     4 C10  S8  1H9  2H9  
CONECT      C11    3 C10  N12  O3  
CONECT      O3     1 C11 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C16    3 C15  C17  H16 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C20  C18  F19 
CONECT      O4     2 C21  HO4 
CONECT      N23    3 C22  C24 HN23 
CONECT      C25    3 C24  C26  C31 
CONECT      C27    3 C26  C28  C29 
CONECT      C29    3 C27  C30  H29 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C25  C30  H31 
CONECT      C32    4 C28 1H32 2H32 3H32 
CONECT      N40    3 C10  C41 HN40 
CONECT      C41    3 N40  O5   C43 
CONECT      O5     1 C41 
CONECT      F19    1 C19 
CONECT      F17    1 C17 
CONECT      C43    3 C41  C48  C45 
CONECT      C45    3 C43  N44  H45 
CONECT      N44    2 C45  C46 
CONECT      C46    3 N44  C47  H46 
CONECT      C47    3 C46  C48  H47 
CONECT      C48    3 C43  C47  H48 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 C10 
CONECT     HN12    1 N12 
CONECT      H13    1 C13 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     3H1A    1 C1A 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      HO4    1 O4  
CONECT     HN23    1 N23 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     HN40    1 N40 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
END
HET    LIQ             87
HETNAM     LIQ N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-
HETNAM   2 LIQ ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-
HETNAM   3 LIQ [(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE
FORMUL      LIQ    C33 H42 N4 O5 F2 S1

RESIDUE   LIR     48
CONECT      C4     3 N5   C3   O10 
CONECT      C7     3 N6   N12  N8  
CONECT      N12    3 C7   C13  C17 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C17    4 N12  C16 1H17 2H17 
CONECT      C20    3 C21  C25  C19 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C24    3 C23  C25  H24 
CONECT      C26    2 C25  N27 
CONECT      C1     3 O9   C2   N5  
CONECT      C2     3 C1   N6   C3  
CONECT      C3     3 C4   C2   N8  
CONECT      N5     3 C4   C1   C11 
CONECT      N6     3 C7   C2   C19 
CONECT      N8     3 C7   C3   HN8 
CONECT      O9     1 C1  
CONECT      O10    1 C4  
CONECT      C11    4 N5  1H11 2H11 3H11 
CONECT      C14    4 C13  C15  N18  H14 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      N18    3 C14 1H18 2H18 
CONECT      C19    4 C20  N6  1H19 2H19 
CONECT      C23    3 C22  C24  H23 
CONECT      C25    3 C20  C24  C26 
CONECT      N27    1 C26 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      HN8    1 N8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H23    1 C23 
END
HET    LIR             48
HETNAM     LIR 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-
HETNAM   2 LIR METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]
HETNAM   3 LIR IMIDAZOL-1-IUM
FORMUL      LIR    C19 H21 N6 O2 1+

RESIDUE   LIS     18
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   CD   OD1  HG  
CONECT      C      3 CA   O    OXT 
CONECT      CD     4 CG   OD1 1HDC 2HDC 
CONECT      O      2 C    H   
CONECT      OXT    1 C   
CONECT      OD1    2 CG   CD  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HG     1 CG  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
xxCONECT      H      1 O   
END
HET    LIS             18
HETSYN     LIS 3-OXIRAN-2YLALANINE
HETNAM     LIS (2S,4S)-2-AMINO-4,5-EPOXIPENTANOIC ACID
FORMUL      LIS    C5 H9 N1 O3

RESIDUE   LIT     23
CONECT      C1     3 C2   O15  N16 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O15 
CONECT      C5     3 C4   N6   O14 
CONECT      N6     2 C5   N7  
CONECT      N7     2 N6   C8  
CONECT      C8     3 N7   S9   O14 
CONECT      S9     2 C8   C10 
CONECT      C10    4 S9   C11 1H10 2H10 
CONECT      C11    3 C10  O12  O13 
CONECT      O12    2 C11  H12 
CONECT      O13    1 C11 
CONECT      O14    2 C5   C8  
CONECT      O15    2 C1   C4  
CONECT      N16    3 C1   O17  O18 
CONECT      O17    1 N16 
CONECT      O18    1 N16 
xxCONECT      H12    1 O12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    LIT             23
HETNAM     LIT {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC
HETNAM   2 LIT ACID
FORMUL      LIT    C8 H5 N3 O6 S1

RESIDUE   LIU     77
CONECT      C1     4 C2   C6  1H1  2H1  
CONECT      C2     4 C1   C7   C3   C8  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C9   C6  
CONECT      C6     4 C1   N5  1H6  2H6  
CONECT      C7     4 C2  1H7  2H7  3H7  
CONECT      C8     4 C2  1H8  2H8  3H8  
CONECT      C9     3 N5   C10  C14 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C15  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C9   C13  H14 
CONECT      C15    3 C12  O16  N17 
CONECT      O16    1 C15 
CONECT      N17    3 C15  S18 HN17 
CONECT      S18    4 N17  C19  O39  O38 
CONECT      C19    3 S18  C20  C24 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  N35  C22 
CONECT      C22    3 C21  N25  C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C19  C23  H24 
CONECT      N25    3 C22  C26 HN25 
CONECT      C26    4 N25  C40  C27  C41 
CONECT      C27    4 C26  S28 1H27 2H27 
CONECT      S28    2 C27  C29 
CONECT      C29    3 S28  C34  C30 
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 C21  O36  O37 
CONECT      O36    1 N35 
CONECT      O37    1 N35 
CONECT      O38    1 S18 
CONECT      O39    1 S18 
CONECT      C40    4 C26 1H40 2H40 3H40 
CONECT      C41    4 C26 1H41 2H41 3H41 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     HN17    1 N17 
CONECT      H20    1 C20 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     HN25    1 N25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    LIU             77
HETNAM     LIU N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-
HETNAM   2 LIU NITROPHENYL)SULFONYL]-4-(4,4-DIMETHYLPIPERIDIN-1-YL)
HETNAM   3 LIU BENZAMIDE
FORMUL      LIU    C30 H36 N4 O5 S2

RESIDUE   LIV    107
CONECT      C11    4 O11  O51  C21  H11 
CONECT      O11    2 C11  C42 
CONECT      C21    4 C11  C31  N21  H21 
CONECT      N21    3 C21 1H21 2H21 
CONECT      C31    4 C21  C41 1H31 2H31 
CONECT      C41    4 C31  C51  O41  H41 
CONECT      O41    2 C41  H3  
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  O61 1H61 2H61 
CONECT      O61    2 C61  H61 
CONECT      C12    4 C62  N12  C22  H12 
CONECT      N12    3 C12 1H12 2H12 
CONECT      C62    4 C12  C52  O62  H62 
CONECT      O62    2 C62  H2  
CONECT      C52    4 C62  O52  C42  H52 
CONECT      O52    2 C52  C13 
CONECT      C42    4 O11  C52  C32  H42 
CONECT      C32    4 C42  C22  N32  H32 
CONECT      N32    3 C32 1H32 2H32 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C13    4 O52  C23  O43  H13 
CONECT      C23    4 C13  C33  O23  H23 
CONECT      O23    2 C23  H1  
CONECT      C33    4 C23  O33  C43  H33 
CONECT      C43    4 C33  O43  C53  H43 
CONECT      O43    2 C13  C43 
CONECT      C53    4 C43  O53 1H53 2H53 
CONECT      O53    2 C53  H53 
CONECT      C44    4 C34  C54  O44  H44 
CONECT      O44    2 C44  C15 
CONECT      C34    4 C44  C24  O34  H34 
CONECT      O34    2 C34  H4  
CONECT      C24    4 C34  C14  N24  H24 
CONECT      N24    3 C24 1H24 2H24 
CONECT      C14    4 C24  O54  O33  H14 
CONECT      O33    2 C33  C14 
CONECT      C54    4 C44  C64  O54  H54 
CONECT      O54    2 C14  C54 
CONECT      C64    4 C54  N64 1H1  2H1  
CONECT      N64    3 C64 1H64 2H64 
CONECT      C15    4 O44  O55  C25  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  O55  C65  H55 
CONECT      C65    4 C55  O65 1H65 2H65 
CONECT      O25    2 C25  H7  
CONECT      O35    2 C35  H6  
CONECT      O45    2 C45  H5  
CONECT      O55    2 C15  C55 
CONECT      O65    2 C65  H65 
CONECT     1H64    1 N64 
CONECT     2H64    1 N64 
CONECT     1H1     1 C64 
CONECT     2H1     1 C64 
CONECT      H54    1 C54 
CONECT      H14    1 C14 
CONECT      H33    1 C33 
CONECT      H23    1 C23 
CONECT      H1     1 O23 
CONECT      H13    1 C13 
CONECT      H43    1 C43 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H53    1 O53 
CONECT      H52    1 C52 
CONECT      H62    1 C62 
CONECT      H2     1 O62 
CONECT      H12    1 C12 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H32    1 C32 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT      H42    1 C42 
CONECT      H11    1 C11 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT      H61    1 O61 
CONECT      H41    1 C41 
CONECT      H3     1 O41 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H21    1 C21 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      H24    1 C24 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT      H34    1 C34 
CONECT      H4     1 O34 
CONECT      H44    1 C44 
CONECT      H15    1 C15 
CONECT      H55    1 C55 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT      H65    1 O65 
CONECT      H45    1 C45 
CONECT      H5     1 O45 
CONECT      H35    1 C35 
CONECT      H6     1 O35 
CONECT      H25    1 C25 
CONECT      H7     1 O25 
END
HET    LIV            107
HETSYN     LIV LIVIDOMYCIN A; O-2-AMINO-2,3-DIDEOXY-ALPHA-D-
HETSYN   2 LIV GLUCOPYRANOSYL-(1,4)-O-[BETA-D-MANNOPYRANOSYL-(1,4)-O-
HETSYN   3 LIV 2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA
HETSYN   4 LIV -D-RIBOFURANOSYL-(1,5)-2-DEOXY-D-STREPTAMINE
HETNAM     LIV (2R,3S,4S,5S,6R)-2-((2S,3S,4R,5R,6R)-5-AMINO-2-
HETNAM   2 LIV (AMINOMETHYL)-6-((2R,3S,4R,5S)-5-((1R,2R,3S,5R,6S)-3,
HETNAM   3 LIV 5-DIAMINO-2-((2S,3R,5S,6R)-3-AMINO-5-HYDROXY-6-
HETNAM   4 LIV (HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-
HETNAM   5 LIV HYDROXYCYCLOHEXYLOXY)-4-HYDROXY-2-(HYDROXYMETHYL)-
HETNAM   6 LIV TETRAHYDROFURAN-3-YLOXY)-4-HYDROXY-TETRAHYDRO-2H-PYRAN
HETNAM   7 LIV -3-YLOXY)-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-3,4,5-
HETNAM   8 LIV TRIOL
FORMUL      LIV    C29 H55 N5 O18

RESIDUE   LIW     93
CONECT      C      3 C1   C5   H   
CONECT      C1     3 C    N    C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C6  
CONECT      C5     3 C    C4   H5  
CONECT      N      3 C1   C8   C11 
CONECT      C6     3 C4   N1   O   
CONECT      N1     3 C6   S    HN1 
CONECT      S      4 N1   O1   C7   O2  
CONECT      C7     3 S    C13  C17 
CONECT      C8     4 N    C9  1H8  2H8  
CONECT      C9     4 C8   N2  1H9  2H9  
CONECT      N2     3 C9   C12  C10 
CONECT      C10    4 N2   C11 1H10 2H10 
CONECT      C11    4 N    C10 1H11 2H11 
CONECT      C12    4 N2   C32 1H12 2H12 
CONECT      O      1 C6  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      C13    3 C7   C14  H13 
CONECT      C14    3 C13  N3   C15 
CONECT      C15    3 C14  N4   C16 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C7   C16  H17 
CONECT      N3     3 C14  O3   O4  
CONECT      O3     1 N3  
CONECT      O4     1 N3  
CONECT      N4     3 C15  C18  HN4 
CONECT      C18    4 N4   C27  C20  C19 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  S1  1H20 2H20 
CONECT      S1     2 C20  C21 
CONECT      C21    3 S1   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 1H27 2H27 3H27 
CONECT      C28    3 C33  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C12  C31  C33 
CONECT      C33    3 C28  C32  C39 
CONECT      C34    3 C35  C39  H34 
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 C33  C34  C38 
CONECT      H      1 C   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      HN4    1 N4  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
END
HET    LIW             93
HETNAM     LIW 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-
HETNAM   2 LIW DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)
HETNAM   3 LIW SULFONYL]BENZAMIDE
FORMUL      LIW    C40 H41 N5 O5 S2

RESIDUE   LIX     82
CONECT      N1     2 C1   C2  
CONECT      N3     3 C1   C20  HN3 
CONECT      C4     3 C12  C3   C1  
CONECT      C5     4 C6   C3  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     3 C8   C12  H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C10    3 N5   C9   C11 
CONECT      C13    4 C14 1H13 2H13 3H13 
CONECT      C15    3 O3   C14  N5  
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C20    4 N3   C21 1H20 2H20 
CONECT      C21    4 C20  N6  1H21 2H21 
CONECT      C22    4 C14 1H22 2H22 3H22 
CONECT      C24    3 C25  C23  H24 
CONECT      C26    3 C32  C27  C25 
CONECT      C28    3 C27  C23  H28 
CONECT      O5     1 S1  
CONECT      S1     4 O5   O4   C30  N6  
CONECT      O4     1 S1  
CONECT      C30    3 S1   C31  C29 
CONECT      C29    3 C30  C25  H29 
CONECT      C25    3 C24  C26  C29 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C26  C31  H32 
CONECT      C27    3 C26  C28  H27 
CONECT      C23    3 C24  C28  H23 
CONECT      N6     3 C21  S1   HN6 
CONECT      C1     3 N1   N3   C4  
CONECT      C3     3 C4   C5   N2  
CONECT      N2     2 C3   C2  
CONECT      C2     3 N1   N2   N4  
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      C12    3 C4   C7   C11 
CONECT      C11    3 C10  C12  H11 
CONECT      N5     3 C10  C15  C16 
CONECT      C16    4 C17  N5  1H16 2H16 
CONECT      C18    4 C17  O1  1H18 2H18 
CONECT      O1     2 C18  C19 
CONECT      C19    4 O1  1H19 2H19 3H19 
CONECT      O3     1 C15 
CONECT      C14    4 C13  C15  C22  O2  
CONECT      O2     2 C14  C9  
CONECT      C9     3 C8   C10  O2  
CONECT      HN3    1 N3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H24    1 C24 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H27    1 C27 
CONECT      H23    1 C23 
CONECT      HN6    1 N6  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    LIX             82
HETNAM     LIX N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-
HETNAM   2 LIX DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]
HETNAM   3 LIX PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE
FORMUL      LIX    C32 H38 N6 O5 S1

RESIDUE   LIY     62
CONECT      N1     2 C1   C2  
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      C4     3 C12  C1   C3  
CONECT      C6     4 C3   C20 1H6  2H6  
CONECT      C7     3 C8   C12  H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C10    3 C9   N5   C11 
CONECT      C13    4 C14  C9  1H13 2H13 
CONECT      C15    4 C21  C14  N5   H15 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C20    4 C6  1H20 2H20 3H20 
CONECT      C21    3 C15  C26  C22 
CONECT      C22    3 C21  C23  H22 
CONECT      C24    3 C25  C23  H24 
CONECT      C26    3 C21  C25  H26 
CONECT      C1     3 N1   N3   C4  
CONECT      C3     3 C4   C6   N2  
CONECT      N2     2 C3   C2  
CONECT      C2     3 N1   N2   N4  
CONECT      N4     3 C2  1HN4 2HN4 
CONECT      C12    3 C4   C7   C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C9     3 C8   C10  C13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C23    3 C22  C24  H23 
CONECT      C25    3 C24  C26  H25 
CONECT      N5     3 C10  C15  C16 
CONECT      C16    4 C17  N5  1H16 2H16 
CONECT      C18    4 C17  O1  1H18 2H18 
CONECT      O1     2 C18  C19 
CONECT      C19    4 O1  1H19 2H19 3H19 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    LIY             62
HETNAM     LIY 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-
HETNAM   2 LIY TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE
FORMUL      LIY    C25 H31 N5 O1

RESIDUE   LK1     51
CONECT      O28    1 S11 
CONECT      S11    4 O28  O27  N    C12 
CONECT      O27    1 S11 
CONECT      N      3 S11  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  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     3 CG   OE2  OE1 
CONECT      OE2    2 CD   HE2 
CONECT      OE1    1 CD  
CONECT      C12    3 S11  C17  C13 
CONECT      C17    3 C12  C16  H17 
CONECT      C16    3 C17  C15  H16 
CONECT      C15    3 C16  C21  C14 
CONECT      C21    3 C15  C20  H21 
CONECT      C20    3 C21  C19  O22 
CONECT      C19    3 C20  C18  H19 
CONECT      C18    3 C19  C14  H18 
CONECT      C14    3 C15  C18  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      O22    2 C20  C23 
CONECT      C23    4 O22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HXT    1 OXT 
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
xxCONECT      HE2    1 OE2 
CONECT      H17    1 C17 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H21    1 C21 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    LK1             51
HETNAM     LK1 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID
FORMUL      LK1    C19 H23 N1 O7 S1

RESIDUE   LK2     51
CONECT      O32    1 S11 
CONECT      S11    4 O32  O33  N    C12 
CONECT      O33    1 S11 
CONECT      N      3 S11  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  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     3 CG   OE2  OE1 
CONECT      OE2    2 CD   HE2 
CONECT      OE1    1 CD  
CONECT      C12    3 S11  C13  C17 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  C21 
CONECT      C16    3 C15  C17  C18 
CONECT      C17    3 C12  C16  H17 
CONECT      C21    3 C15  C20  H21 
CONECT      C20    3 C21  C19  O22 
CONECT      C19    3 C20  C18  H19 
CONECT      C18    3 C16  C19  H18 
CONECT      O22    2 C20  C23 
CONECT      C23    4 O22  C24 1H23 2H23 
CONECT      C24    4 C23  C29 1H24 2H24 
CONECT      C29    4 C24  C44 1H29 2H29 
CONECT      C44    4 C29 1H44 2H44 3H44 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HXT    1 OXT 
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
xxCONECT      HE2    1 OE2 
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
END
HET    LK2             51
HETNAM     LK2 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID
FORMUL      LK2    C19 H23 N1 O7 S1

RESIDUE   LKA     25
CONECT      C5     4 C6   H5   S0   C4  
CONECT      S0     2 C5   C1  
CONECT      C1     4 S0   H1   N1   C2  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C5   C3   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    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    LKA             25
HETNAM     LKA 5-THIO-A/B-D-MANNOPYRANOSYLAMINE
FORMUL      LKA    C6 H13 N1 O4 S1

RESIDUE   LKC     34
CONECT      N1     3 C6   C2   C1* 
CONECT      C2     3 N1   O2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N4   C5  
CONECT      C5     3 C4   C5A  C6  
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      N4     3 C4  1H4  2H4  
CONECT      C1*    4 N1   C2*  H1*  O4* 
CONECT      C2*    4 C1*  O2* 1H2*  C3* 
CONECT      C3*    4 C2*  O3*  H3*  C4* 
CONECT      C4*    4 C3*  O4*  C6*  C5* 
CONECT      O4*    2 C1*  C4* 
CONECT      O3*    2 C3*  H3T 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  H5T 
CONECT      C5A    4 C5  1H5M 2H5M 3H5M 
CONECT      O2*    2 C2*  C6* 
CONECT      C6*    4 C4*  O2* 1H6* 2H6* 
CONECT      H5T    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5A 
CONECT     2H5M    1 C5A 
CONECT     3H5M    1 C5A 
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H3T    1 O3* 
END
HET    LKC             34
HETNAM     LKC 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-
HETNAM   2 LKC 2,5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN-
HETNAM   3 LKC 2(1H)-ONE
FORMUL      LKC    C11 H15 N3 O5

RESIDUE   LKS     40
CONECT      C5     4 C6   H5   S1   C4  
CONECT      S1     2 C5   C1  
CONECT      C1     4 S1   H1   N1   C2  
CONECT      N1     3 C1   HN1  C7  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C5   C3   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     3 N1   N2   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C14    3 C9   C13  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C11  C13  H12 
CONECT      N2     1 C7  
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
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    LKS             40
HETSYN     LKS 2-C-PHENYL-N-(5-THIO-A/B-D-MANNOPYRANOSYL)ACETAMIDINIUM
HETNAM     LKS N-(1-IMINIO-2-PHENYLETHYL)-5-THIOHEXOPYRANOSYLAMINE
HETNAM   2 LKS BROMIDE
FORMUL      LKS    C14 H19 N2 O4 S1

RESIDUE   LLA     22
CONECT      O      1 C   
CONECT      CA     4 OA   CB   C    HA  
CONECT      CB     4 CA   CG   H1B  H2B 
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 O    CA   OXT 
CONECT      OA     2 CA   HOA 
CONECT      OXT    2 C    HXT 
CONECT      HA     1 CA  
CONECT      H1B    1 CB  
CONECT      H2B    1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HOA    1 OA  
CONECT      HXT    1 OXT 
END
HET    LLA             22
HETNAM     LLA L-2-HYDROXY-3-PHENYL-PROPIONIC ACID
FORMUL      LLA    C9 H10 O3

RESIDUE   LLF     33
CONECT      CBF    4 CAF  F1   F2   HBF 
CONECT      CAF    4 CBF  NF  1HAF 2HAF 
CONECT      F1     1 CBF 
CONECT      F2     1 CBF 
CONECT      NF     2 CAF  C4A 
CONECT      C4A    3 NF   C4   H4A 
CONECT      C4     3 C4A  C5   C3  
CONECT      C3     3 C4   C2   O3  
CONECT      O3     2 C3   HO3 
CONECT      C2     3 C3   C2A  N1  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      N1     2 C2   C6  
CONECT      C5     3 C4   C6   C5M 
CONECT      C6     3 N1   C5   H6  
CONECT      C5M    4 C5   O4P 1H5M 2H5M 
CONECT      O4P    2 C5M  P   
CONECT      P      4 O4P  OP1  OP2  OP3 
CONECT      OP1    2 P    HP1 
CONECT      OP2    2 P    HP2 
CONECT      OP3    1 P   
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
xxCONECT      HP1    1 OP1 
xxCONECT      HP2    1 OP2 
CONECT      H4A    1 C4A 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT      HBF    1 CBF 
CONECT      HO3    1 O3  
END
HET    LLF             33
HETSYN     LLF (E)-N-(2,2-DIFLUOROETHYL)PYRIDOXIMINE-5'-PHOSPHATE
HETNAM     LLF (4-{(E)-[(2,2-DIFLUOROETHYL)IMINO]METHYL}-5-HYDROXY-6-
HETNAM   2 LLF METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      LLF    C10 H13 N2 O5 F2 P1

RESIDUE   LLL     70
CONECT      C11    4 O11  O51  C21  H11 
CONECT      O11    2 C11  C42 
CONECT      C21    4 C11  C31  N21  H21 
CONECT      N21    3 C21 1H21 2H21 
CONECT      C31    4 C21  C41 1H31 2H31 
CONECT      C41    4 C31  C51 1H41 2H41 
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  N61 1H61 2H61 
CONECT      N61    3 C61 1H1  2H1  
CONECT      C12    4 C22  C62  N12  H12 
CONECT      N12    3 C12 1H12 2H12 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C32    4 C22  C42  N32  H32 
CONECT      N32    3 C32 1H32 2H32 
CONECT      C42    4 O11  C32  C52  H42 
CONECT      C52    4 C42  C62  O52  H52 
CONECT      O52    2 C52  H3  
CONECT      C62    4 C12  C52  O62  H62 
CONECT      O62    2 C62  C13 
CONECT      C13    4 O62  C23  O53  H13 
CONECT      C23    4 C13  O23  C33  H23 
CONECT      O23    2 C23  H2  
CONECT      C33    4 C23  C43  N33  H1  
CONECT      N33    3 C33  C93  H33 
CONECT      C43    4 C33  C53  O43  C83 
CONECT      O43    2 C43  H43 
CONECT      C53    4 C43  O53 1H53 2H53 
CONECT      O53    2 C13  C53 
CONECT      C83    4 C43 1H83 2H83 3H83 
CONECT      C93    4 N33 1H93 2H93 3H93 
CONECT      H2     1 O23 
CONECT      H23    1 C23 
CONECT      H13    1 C13 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H43    1 O43 
CONECT     1H83    1 C83 
CONECT     2H83    1 C83 
CONECT     3H83    1 C83 
CONECT      H1     1 C33 
CONECT      H33    1 N33 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     3H93    1 C93 
CONECT      H62    1 C62 
CONECT      H52    1 C52 
CONECT      H3     1 O52 
CONECT      H42    1 C42 
CONECT      H11    1 C11 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H1     1 N61 
CONECT     2H1     1 N61 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H21    1 C21 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT      H32    1 C32 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H12    1 C12 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
END
HET    LLL             70
HETSYN     LLL GENTAMICIN C1A
HETNAM     LLL (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,
HETNAM   2 LLL 3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-
HETNAM   3 LLL YLOXY)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-
HETNAM   4 LLL (METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL
FORMUL      LLL    C19 H39 N5 O7

RESIDUE   LLP     49
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   NZ  1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 C4A  CE   HNZ 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HNZ    1 NZ  
xxCONECT      HXT    1 OXT 
END
HET    LLP             49
HETSYN     LLP N'-PYRIDOXYL-LYSINE-5'-MONOPHOSPHATE
HETNAM     LLP 2-LYSINE(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-
HETNAM   2 LLP PYRIDIN-4-YLMETHANE)
FORMUL      LLP    C14 H24 N3 O7 P1

RESIDUE   LLY     33
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE   CH   HNZ 
CONECT      CH     4 NZ   C1   C2   HH  
CONECT      C1     3 CH   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     3 CH   O3   O4  
CONECT      O3     1 C2  
CONECT      O4     2 C2   HO4 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HNZ    1 NZ  
CONECT      HH     1 CH  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
xxCONECT      HXT    1 OXT 
END
HET    LLY             33
HETNAM     LLY NZ-(DICARBOXYMETHYL)LYSINE
FORMUL      LLY    C9 H16 N2 O6

RESIDUE   LM2     70
CONECT      CA1    3 NA1  NA5  CA2 
CONECT      NA1    2 CA1  OA7 
CONECT      OA7    2 NA1  HA7 
CONECT      CA2    4 CA1  CA3  HA2  OA2 
CONECT      OA2    2 CA2  H7  
CONECT      CA3    4 CA2  CA4  HA3  OA3 
CONECT      OA3    2 CA3  H6  
CONECT      CA4    4 CA3  CA5  HA4  OA4 
CONECT      OA4    2 CA4  CB1 
CONECT      CA5    4 CA4  NA5  H1   CA6 
CONECT      NA5    3 CA1  CA5  HA5 
CONECT      CA6    4 CA5 1HA6 2HA6  OA6 
CONECT      OA6    2 CA6  HA6 
CONECT      CB1    4 OA4  HB1  OB5  CB2 
CONECT      CB2    4 CB1  CB3  HB2  OB2 
CONECT      CB3    4 CB2  CB4  HB3  OB3 
CONECT      CB4    4 CB3  CB5  HB4  OB4 
CONECT      CB5    4 CB4  OB5  HB5  CB6 
CONECT      CB6    4 CB5 1HB6 2HB6  OB6 
CONECT      OB2    2 CB2  H5  
CONECT      OB3    2 CB3  H4  
CONECT      OB4    2 CB4  CD1 
CONECT      OB5    2 CB1  CB5 
CONECT      OB6    2 CB6  HB6 
CONECT      CD1    4 OB4  HD1  OD5  CD2 
CONECT      CD2    4 CD1  CD3  HD2  OD2 
CONECT      CD3    4 CD2  CD4  HD3  OD3 
CONECT      CD4    4 CD3  CD5  HD4  OD4 
CONECT      CD5    4 CD4  OD5  HD5  CD6 
CONECT      CD6    4 CD5 1HD6 2HD6  OD6 
CONECT      OD2    2 CD2  H3  
CONECT      OD3    2 CD3  H2  
CONECT      OD4    2 CD4  CD7 
CONECT      OD5    2 CD1  CD5 
CONECT      OD6    2 CD6  HD6 
CONECT      CD7    4 OD4 1HD7 2HD7 3HD7 
CONECT      HA7    1 OA7 
CONECT      HA5    1 NA5 
CONECT      H1     1 CA5 
CONECT     1HA6    1 CA6 
CONECT     2HA6    1 CA6 
CONECT      HA6    1 OA6 
CONECT      HA4    1 CA4 
CONECT      HB1    1 CB1 
CONECT      HB5    1 CB5 
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT      HB6    1 OB6 
CONECT      HB4    1 CB4 
CONECT      HD1    1 CD1 
CONECT      HD5    1 CD5 
CONECT     1HD6    1 CD6 
CONECT     2HD6    1 CD6 
CONECT      HD6    1 OD6 
CONECT      HD4    1 CD4 
CONECT     1HD7    1 CD7 
CONECT     2HD7    1 CD7 
CONECT     3HD7    1 CD7 
CONECT      HD3    1 CD3 
CONECT      H2     1 OD3 
CONECT      HD2    1 CD2 
CONECT      H3     1 OD2 
CONECT      HB3    1 CB3 
CONECT      H4     1 OB3 
CONECT      HB2    1 CB2 
CONECT      H5     1 OB2 
CONECT      HA3    1 CA3 
CONECT      H6     1 OA3 
CONECT      HA2    1 CA2 
CONECT      H7     1 OA2 
END
HET    LM2             70
HETSYN     LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,
HETSYN   2 LM2 5-LACTAM
HETNAM     LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4,
HETNAM   2 LM2 5-TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE
FORMUL      LM2    C19 H34 N2 O15

RESIDUE   LME     22
CONECT      N      3 CA   HN2  HN  
CONECT      CA     4 N    CB   HA   C   
CONECT      CB     4 CA   CG   HB   C1  
CONECT      C1     4 CB  1H1  2H1  3H1  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE2  OE1 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HE2 
CONECT      C      3 CA   O    OXT 
CONECT      OXT    2 C    HXT 
CONECT      O      1 C   
xxCONECT      HE2    1 OE2 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HB     1 CB  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HA     1 CA  
CONECT      HN2    1 N   
CONECT      HN     1 N   
xxCONECT      HXT    1 OXT 
END
HET    LME             22
HETNAM     LME (3R)-3-METHYL-L-GLUTAMIC ACID
FORMUL      LME    C6 H11 N1 O4

RESIDUE   LMG    141
CONECT      C1     4 O1   C2   O6   HC1 
CONECT      O1     2 C1   C7  
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   C6   O6   HC5 
CONECT      O5     2 C6   HO5 
CONECT      C6     4 C5   O5  1HC6 2HC6 
CONECT      O6     2 C1   C5  
CONECT      C7     4 O1   C8  1HC7 2HC7 
CONECT      C8     4 C7   C9   O7   HC8 
CONECT      C9     4 C8   O8  1HC9 2HC9 
CONECT      O7     2 C8   C10 
CONECT      C10    3 O7   O9   C11 
CONECT      O9     1 C10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      O8     2 C9   C28 
CONECT      C28    3 O8   O10  C29 
CONECT      O10    1 C28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    4 C44 1H45 2H45 3H45 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    LMG            141
HETNAM     LMG 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE
FORMUL      LMG    C45 H86 O10

RESIDUE   LML     23
CONECT      C1     3 OXT  O1   CA  
CONECT      O1     1 C1  
CONECT      OXT    2 C1   HXT 
CONECT      CA     4 C1   HA   C    CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB   HG   CD1  CD2 
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    O2  
CONECT      O      1 C   
CONECT      O2     2 C    HO2 
CONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HO2    1 O2  
END
HET    LML             23
HETNAM     LML ISOBUTYL MALONIC ACID
FORMUL      LML    C7 H12 O4

RESIDUE   LMS     37
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  1H6N 2H6N 
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 S   1HN  2HN  
CONECT      S      4 N    O5*  O1P  O2P 
CONECT      O1P    1 S   
CONECT      O2P    1 S   
CONECT      O5*    2 S    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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 N9   O4*  C2*  H1* 
CONECT      HA     1 O3* 
CONECT      HB     1 O2* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    LMS             37
HETNAM     LMS [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-
HETNAM   2 LMS DIHYDROXYTETRAHYDRO-2-FURANYL]METHYL SULFAMATE
FORMUL      LMS    C10 H14 N6 O6 S1

RESIDUE   LMT     81
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* 2H6* 1H6* 
CONECT      O1*    2 C1*  C4' 
CONECT      O2*    2 C2* 1H2O 
CONECT      O3*    2 C3* 1H3O 
CONECT      O4*    2 C4* 1H4O 
CONECT      O5*    2 C1*  C5* 
CONECT      O6*    2 C6*  H6* 
CONECT      C1'    4 C2'  O1'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 O1*  C3'  C5'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 2H6' 1H6' 
CONECT      O1'    2 C1'  C1  
CONECT      O2'    2 C2' 2H2O 
CONECT      O3'    2 C3' 2H3O 
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    2 C6'  H6' 
CONECT      C1     4 O1'  C2  2H1  1H1  
CONECT      C2     4 C1   C3  2H2  1H2  
CONECT      C3     4 C2   C4  2H3  1H3  
CONECT      C4     4 C3   C5  2H4  1H4  
CONECT      C5     4 C4   C6  2H5  1H5  
CONECT      C6     4 C5   C7  2H6  1H6  
CONECT      C7     4 C6   C8  2H7  1H7  
CONECT      C8     4 C7   C9  2H8  1H8  
CONECT      C9     4 C8   C10 2H9  1H9  
CONECT      C10    4 C9   C11 2H10 1H10 
CONECT      C11    4 C10  C12 2H11 1H11 
CONECT      C12    4 C11 3H12 2H12 1H12 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     2H6*    1 C6* 
CONECT     1H6*    1 C6* 
CONECT     1H2O    1 O2* 
CONECT     1H3O    1 O3* 
CONECT     1H4O    1 O4* 
CONECT      H6*    1 O6* 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     2H6'    1 C6' 
CONECT     1H6'    1 C6' 
CONECT     2H2O    1 O2' 
CONECT     2H3O    1 O3' 
CONECT      H6'    1 O6' 
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     2H10    1 C10 
CONECT     1H10    1 C10 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     3H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
END
HET    LMT             81
HETNAM     LMT DODECYL-BETA-D-MALTOSIDE
FORMUL      LMT    C24 H46 O11

RESIDUE   LMU     81
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* 2H6* 1H6* 
CONECT      O1*    2 C1*  C4' 
CONECT      O2*    2 C2* 1H2O 
CONECT      O3*    2 C3* 1H3O 
CONECT      O4*    2 C4* 1H4O 
CONECT      O5*    2 C1*  C5* 
CONECT      O6*    2 C6*  H6* 
CONECT      C1'    4 C2'  O1'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 O1*  C3'  C5'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 2H6' 1H6' 
CONECT      O1'    2 C1'  C1  
CONECT      O2'    2 C2' 2H2O 
CONECT      O3'    2 C3' 2H3O 
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    2 C6'  H6' 
CONECT      C1     4 O1'  C2  2H1  1H1  
CONECT      C2     4 C1   C3  2H2  1H2  
CONECT      C3     4 C2   C4  2H3  1H3  
CONECT      C4     4 C3   C5  2H4  1H4  
CONECT      C5     4 C4   C6  2H5  1H5  
CONECT      C6     4 C5   C7  2H6  1H6  
CONECT      C7     4 C6   C8  2H7  1H7  
CONECT      C8     4 C7   C9  2H8  1H8  
CONECT      C9     4 C8   C10 2H9  1H9  
CONECT      C10    4 C9   C11 2H10 1H10 
CONECT      C11    4 C10  C12 2H11 1H11 
CONECT      C12    4 C11 3H12 2H12 1H12 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     2H6*    1 C6* 
CONECT     1H6*    1 C6* 
CONECT     1H2O    1 O2* 
CONECT     1H3O    1 O3* 
CONECT     1H4O    1 O4* 
CONECT      H6*    1 O6* 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     2H6'    1 C6' 
CONECT     1H6'    1 C6' 
CONECT     2H2O    1 O2' 
CONECT     2H3O    1 O3' 
CONECT      H6'    1 O6' 
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     2H10    1 C10 
CONECT     1H10    1 C10 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     3H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
END
HET    LMU             81
HETNAM     LMU DODECYL-ALPHA-D-MALTOSIDE
FORMUL      LMU    C24 H46 O11

RESIDUE   LMZ     34
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     3 C4   C6   N5  
CONECT      C6     3 N1   C5   N7  
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     4 N7   C9  1H8  2H8  
CONECT      C9     4 C8   O9   C10  H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   O10  C11  H10 
CONECT      O10    2 C10 HO10 
CONECT      C11    4 C10  O11  C12  H11 
CONECT      O11    2 C11 HO11 
CONECT      C12    4 C11  O12 1H12 2H12 
CONECT      O12    2 C12 HO12 
CONECT      N5     2 C5   O52 
CONECT      O52    1 N5  
CONECT      O4     1 C4  
CONECT      O2     1 C2  
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      HN7    1 N7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT     HO10    1 O10 
CONECT      H11    1 C11 
CONECT     HO11    1 O11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     HO12    1 O12 
END
HET    LMZ             34
HETNAM     LMZ 5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
FORMUL      LMZ    C9 H14 N4 O7

RESIDUE   LNC     84
CONECT     NN7     3NC7  1HN7 2HN7 
CONECT     NC7     3NN7  NO7  NC3  
CONECT     NO7     1NC7  
CONECT     NC3     3NC7  NC4  NC2  
CONECT     NC4     3NC3  NC5   H4  
CONECT     NC5     3NC4   CGS NC6  
CONECT      CGS    4NC5   CBS 1HGS 2HGS 
CONECT      CBS    4 CGS  CAS 1HBS 2HBS 
CONECT      CAS    4 CBS  OAS  C S  HAS 
CONECT      OAS    2 CAS  H1  
CONECT      C S    3 CAS  O1S  O2S 
CONECT      O1S    1 C S 
CONECT      O2S    2 C S  H2S 
CONECT     NC6     3NC5  NN1   H6  
CONECT     NN1     3NC6  NC2  NC1* 
CONECT     NC2     3NC3  NN1   H2  
CONECT     NC1*    4NN1  NO4* NC2*  H1* 
CONECT     NO4*    2NC1* NC4* 
CONECT     NC4*    4NO4* NC5* NC3*  H4* 
CONECT     NC5*    4NC4* NO5* 1H5* 2H5* 
CONECT     NO5*    2NC5* NP   
CONECT     NP      4NO5* NO1  NO2   O3  
CONECT     NO1     2NP    HO1 
CONECT     NO2     1NP   
CONECT      O3     2NP   AP   
CONECT     AP      4 O3  AO1  AO2  AO5* 
CONECT     AO1     1AP   
CONECT     AO2     1AP   
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* 1H1  2H1  
CONECT     AC4*    4AC5* AO4* AC3*  H5  
CONECT     AO4*    2AC4* AC1* 
CONECT     AC1*    4AO4* AC2* AN9   H7  
CONECT     AC2*    4AC1* AO2* AC3*  H2* 
CONECT     AO2*    2AC2*  H8  
CONECT     AC3*    4AC4* AC2* AO3*  H3* 
CONECT     AO3*    2AC3*  H9  
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7   H10 
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3   H11 
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     NC3*    4NC4* NO3* NC2*  H12 
CONECT     NO3*    2NC3*  H13 
CONECT     NC2*    4NC1* NC3* NO2*  H14 
CONECT     NO2*    2NC2*  H15 
CONECT     1HN7    1NN7  
CONECT     2HN7    1NN7  
CONECT      H4     1NC4  
CONECT     1HGS    1 CGS 
CONECT     2HGS    1 CGS 
CONECT     1HBS    1 CBS 
CONECT     2HBS    1 CBS 
CONECT      HAS    1 CAS 
CONECT      H1     1 OAS 
xxCONECT      H2S    1 O2S 
CONECT      H6     1NC6  
CONECT      H2     1NC2  
CONECT      H1*    1NC1* 
CONECT      H4*    1NC4* 
CONECT     1H5*    1NC5* 
CONECT     2H5*    1NC5* 
CONECT      HO1    1NO1  
CONECT     1H1     1AC5* 
CONECT     2H1     1AC5* 
CONECT      H5     1AC4* 
CONECT      H7     1AC1* 
CONECT      H2*    1AC2* 
CONECT      H8     1AO2* 
CONECT      H3*    1AC3* 
CONECT      H9     1AO3* 
CONECT      H10    1AC8  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H11    1AC2  
CONECT      H12    1NC3* 
CONECT      H13    1NO3* 
CONECT      H14    1NC2* 
CONECT      H15    1NO2* 
END
HET    LNC             84
HETSYN     LNC S-LAC-NAD+
HETNAM     LNC (3S)-5-(3-CARBOXY-3-HYDROXYPROPYL) NICOTINAMIDE-
HETNAM   2 LNC ADENINE-DINUCLEOTIDE
FORMUL      LNC    C25 H33 N7 O17 P2

RESIDUE   LNG     44
CONECT      O11    2 HO   C1  
CONECT      O1     1 C1  
CONECT      C1     3 O11  O1   C2  
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13  C14  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      HO     1 O11 
END
HET    LNG             44
HETNAM     LNG 12-METHYLTRIDECANOIC ACID
FORMUL      LNG    C14 H28 O2

RESIDUE   LNK     17
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   H51  H52  H23 
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      H13    1 C1  
CONECT      H23    1 C5  
END
HET    LNK             17
HETNAM     LNK PENTANE
FORMUL      LNK    C5 H12

RESIDUE   LNL     50
CONECT      O1     2 C1   HO1 
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    LNL             50
HETNAM     LNL ALPHA-LINOLENIC ACID
FORMUL      LNL    C18 H30 O2

RESIDUE   LNO     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      N2     3 C    ON2  HN2 
CONECT      ON2    2 N2   HO2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HN2    1 N2  
CONECT      HO2    1 ON2 
END
HET    LNO             24
HETNAM     LNO L-LEUCYL-HYDROXYLAMINE
FORMUL      LNO    C6 H14 N2 O2

RESIDUE   LNQ     45
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O4  1H3  2H3  
CONECT      O4     2 C3   C5  
CONECT      C5     4 O4   C6  1H5  2H5  
CONECT      C6     4 C5   O7  1H6  2H6  
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C9  1H8  2H8  
CONECT      C9     4 C8   O10 1H9  2H9  
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  N14 1H13 2H13 
CONECT      N14    3 C13  C15 1H14 
CONECT      C15    3 N14  C16  C18 
CONECT      C16    3 C15  C17  O19 
CONECT      C17    3 C16  C18  O20 
CONECT      C18    3 C15  C17  N21 
CONECT      O19    1 C16 
CONECT      O20    1 C17 
CONECT      N21    3 C18 1H21 2H21 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT     1H14    1 N14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    LNQ             45
HETNAM     LNQ 3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-
HETNAM   2 LNQ PROPYLAMINO}-CYCLOBUT-3-ENE-1,2-DIONE
FORMUL      LNQ    C14 H24 N2 O5

RESIDUE   LNR     23
CONECT      C7     4 C1   O3   C8   H7  
CONECT      C1     3 C7   C2   C6  
CONECT      C4     3 C5   C3   O2  
CONECT      C2     3 C1   C3   H2  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C4   C6   H5  
CONECT      C3     3 C4   C2   O1  
CONECT      O1     2 C3   HO1 
CONECT      O2     2 C4   HO2 
CONECT      O3     2 C7   HO3 
CONECT      C8     4 C7   N1  1H8  2H8  
CONECT      N1     3 C8  1HN1 2HN1 
CONECT      H7     1 C7  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    LNR             23
HETSYN     LNR NORADRENALINE
HETNAM     LNR L-NOREPINEPHRINE
FORMUL      LNR    C8 H11 N1 O3

RESIDUE   LO1     24
CONECT      C1     3 O1   OXT  C2  
CONECT      O1     1 C1  
CONECT      OXT    2 C1   HXT 
CONECT      C2     3 C1   O2   N7  
CONECT      O2     1 C2  
CONECT      C1'    3 C2'  C6'  N7  
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'  N1  1HC  2HC  
CONECT      N1     3 C   1H1N 2H1N 
CONECT      N7     3 C2   C1'  H7  
CONECT      HXT    1 OXT 
CONECT      H7     1 N7  
CONECT      H2'    1 C2' 
CONECT      H6'    1 C6' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
END
HET    LO1             24
HETNAM     LO1 [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID,
FORMUL      LO1    C9 H10 N2 O3

RESIDUE   LOB     52
CONECT      O1     1 C3  
CONECT      C3     3 O1   C1   C8  
CONECT      C1     3 C3   C2   C4  
CONECT      C2     3 C1   C5   H2  
CONECT      C5     3 C2   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C4   H7  
CONECT      C4     3 C1   C7   H4  
CONECT      C8     4 C3   C9  1H8C 2H8C 
CONECT      C9     4 C8   C12  N1   H9  
CONECT      C12    4 C9   C15 1H12 2H12 
CONECT      C15    4 C12  C13 1H15 2H15 
CONECT      C13    4 C15  C11 1H13 2H13 
CONECT      C11    4 C13  N1   C14  H11 
CONECT      N1     3 C9   C11  C22 
CONECT      C22    4 N1  1H22 2H22 3H22 
CONECT      C14    4 C11  C16 1H14 2H14 
CONECT      C16    4 C14  O2   C17  H16 
CONECT      O2     2 C16  HA  
CONECT      C17    3 C16  C18  C19 
CONECT      C18    3 C17  C20  H18 
CONECT      C20    3 C18  C21  H20 
CONECT      C21    3 C20  C10  H21 
CONECT      C10    3 C21  C19  H10 
CONECT      C19    3 C17  C10  H19 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H16    1 C16 
CONECT      HA     1 O2  
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H10    1 C10 
END
HET    LOB             52
HETSYN     LOB 2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1-
HETSYN   2 LOB METHYLPIPERIDIN-2-YL}-1-PHENYLETHANONE
HETNAM     LOB LOBELINE
FORMUL      LOB    C22 H27 N1 O2

RESIDUE   LOF     22
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   O3   H2  
CONECT      O3     2 C2   HO3 
CONECT      C3     4 C2   C1' 1H3  2H3  
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' 
xxCONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    LOF             22
HETNAM     LOF 3-PHENYL-LACTIC ACID
FORMUL      LOF    C9 H10 O3

RESIDUE   LOL     23
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      CG     4 CD1  CD2  CB   HG  
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 CB   N    C    HA  
CONECT      C      4 CA   O   1H   2H   
CONECT      O      2 C    HO  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HO     1 O   
END
HET    LOL             23
HETNAM     LOL LEUCINOL
FORMUL      LOL    C6 H15 N1 O1

RESIDUE   LOM      8
CONECT      C1     3 N1   S1   H1  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   S1   H3  
CONECT      S1     2 C1   C3  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    LOM              8
HETNAM     LOM THIAZOLE
FORMUL      LOM    C3 H3 N1 S1

RESIDUE   LOP    113
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   O1  1H2  2H2  
CONECT      O1     2 C2   P1  
CONECT      P1     4 O1   O4   O2   O3  
CONECT      O2     2 P1   C3  
CONECT      O3     2 P1   HO3 
CONECT      O4     1 P1  
CONECT      C3     4 O2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   O5   H4  
CONECT      C5     4 C4   O6  1H5  2H5  
CONECT      O5     2 C4   C6  
CONECT      O6     2 C5   C24 
CONECT      C6     3 O5   O7   C7  
CONECT      O7     1 C6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    3 O6   C25  O8  
CONECT      O8     1 C24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    LOP            113
HETSYN     LOP LAURYL OLEYL PHOSPHATIDYL ETHANOLAMINE
HETNAM     LOP (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-
HETNAM   2 LOP 1-[(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE
FORMUL      LOP    C35 H68 N1 O8 P1

RESIDUE   LOR     40
CONECT      C1     3 O1   C2   N8  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      C3     4 C2   N8   C4   H3  
CONECT      N8     3 C1   C3   C7  
CONECT      C7     3 N8   C8   C6  
CONECT      C8     3 C7   O81  O82 
CONECT      O81    1 C8  
CONECT      O82    2 C8   H82 
CONECT      C6     3 C7  CL    C5  
CONECT     CL      1 C6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      N2     3 C2   C21  HN2 
CONECT      C21    3 N2   O21  C22 
CONECT      O21    1 C21 
CONECT      C22    4 C21  N22  C23  H22 
CONECT      N22    3 C22 1H22 2H22 
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      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      H82    1 O82 
CONECT      HN2    1 N2  
CONECT      H22    1 C22 
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
END
HET    LOR             40
HETSYN     LOR 7-(2-AMINO-2-PHENYL-ACETYLAMINO)-3-CHLORO-8-OXO-1-AZA-
HETSYN   2 LOR BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
HETNAM     LOR LORACABEF
FORMUL      LOR    C16 H16 N3 O4 CL1

RESIDUE   LOS     50
CONECT     OS      5 N2   N13  N26  N37  ND1 
CONECT      N2     3OS    C3   C7  
CONECT      C3     3 N2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 N2   C6   C8  
CONECT      C8     3 C7   C9   N13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  N13 1H12 
CONECT      N13    3OS    C8   C12 
CONECT      N26    3OS    C27  C31 
CONECT      C27    3 N26  C28 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 N26  C30  C32 
CONECT      C32    3 C31  C33  N37 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C34  C36 1H35 
CONECT      C36    3 C35  N37 1H36 
CONECT      N37    3OS    C32  C36 
CONECT      CG     3 CD2  ND1 1HG  
CONECT      CD2    3 CG   NE2 1HD2 
CONECT      ND1    3OS    CG   CE1 
CONECT      CE1    3 ND1  NE2 1HE1 
CONECT      NE2    3 CD2  CE1 1HE2 
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H6     1 C6  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H30    1 C30 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
CONECT     1H36    1 C36 
CONECT     1HE1    1 CE1 
CONECT     1HE2    1 NE2 
CONECT     1HD2    1 CD2 
CONECT     1HG     1 CG  
END
HET    LOS             50
HETNAM     LOS LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)
FORMUL      LOS    C23 H20 N6 OS1 2+

RESIDUE   LOV     41
CONECT      CD1    4 C1G 1HD1 2HD1 3HD1 
CONECT      CD2    4 C1G 1HD2 2HD2 3HD2 
CONECT      C1G    4 CD1  CD2  C1B  H1G 
CONECT      C1B    4 C1G  C1A 1H1B 2H1B 
CONECT      C1A    4 C1B  CS   N    H1A 
CONECT      CS     4 C1A  CT   OS  1HS  
CONECT      N      3 C1A 1HN  2HN  
CONECT      OS     2 CS   HOS 
CONECT      CT     4 CS   CA  1HT  2HT  
CONECT      CA     4 CT   CB   C    HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      H1G    1 C1G 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT      H1A    1 C1A 
CONECT     1HS     1 CS  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HOS    1 OS  
CONECT     1HT     1 CT  
CONECT     2HT     1 CT  
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
END
HET    LOV             41
HETNAM     LOV 5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METHYL-OCTANOIC ACID
FORMUL      LOV    C12 H25 N1 O3

RESIDUE   LOX     21
CONECT      C1     3 C2   N1   N2  
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   N1  1H5  2H5  
CONECT      N1     3 C1   C5   HN1 
CONECT      O22    2 N2  HO22 
CONECT      N2     2 C1   O22 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT     HO22    1 O22 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    LOX             21
HETSYN     LOX XYLOSE-DERIVED LACTAM OXIME
HETNAM     LOX 3,4,5-TRIHYDOXY-PIPERIDINE-2-ONE-OXIME
FORMUL      LOX    C5 H10 N2 O4

RESIDUE   LP1    116
CONECT      C1     4 C2  1H1  2H1  3H1  
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 1H24 2H24 3H24 
CONECT      N26    3 C21  C27  HNQ 
CONECT      C27    4 N26  C32  C28  H27 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C32    4 C27  C33  O34  H32 
CONECT      C33    4 C32  C35 1H33 2H33 
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  1H6  2H6  
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 1H25 2H25 3H25 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C30  C31  C28  H29 
CONECT      O34    2 C32  HOY 
CONECT      O36    1 C35 
CONECT      N37    3 C35  C38  HN7 
CONECT      C38    4 N37  C39  C41  H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      C41    3 C38  O42  N43 
CONECT      O42    1 C41 
CONECT      N43    3 C41  C44  HN3 
CONECT      C44    4 N43  C45  C56  H44 
CONECT      C45    4 C44  C46 1H45 2H45 
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 1HN  2HN  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H20    1 C20 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      HNQ    1 N26 
CONECT      H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HNJ    1 N19 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT      HOY    1 O34 
CONECT      HN7    1 N37 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      HN3    1 N43 
CONECT      H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1HN     1 N58 
CONECT     2HN     1 N58 
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      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 
END
HET    LP1            116
HETNAM     LP1 4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL-PROPIONYLAMINO)-
HETNAM   2 LP1 4-METHYL-PENTANOYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC
HETNAM   3 LP1 ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)
HETNAM   4 LP1 -PROPYL]-AMIDE
FORMUL      LP1    C45 H58 N6 O7

RESIDUE   LP2    116
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   O3   N4  
CONECT      O3     1 C2  
CONECT      N4     3 C2   C5   HN4 
CONECT      C5     4 N4   C6   C17  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
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  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      C17    3 C5   O18  N19 
CONECT      O18    1 C17 
CONECT      N19    3 C17  C20  HNJ 
CONECT      C20    4 N19  C21  C23  H20 
CONECT      C21    3 C20  O22  N26 
CONECT      O22    1 C21 
CONECT      C23    4 C20  C24  C25  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      N26    3 C21  C27  HNQ 
CONECT      C27    4 N26  C28  C32  H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30  C31  H29 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C32    4 C27  C33  O34  H32 
CONECT      C33    4 C32  C35 1H33 2H33 
CONECT      O34    2 C32  HOY 
CONECT      C35    3 C33  O36  N37 
CONECT      O36    1 C35 
CONECT      N37    3 C35  C38  HN7 
CONECT      C38    4 N37  C39  C41  H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      C41    3 C38  O42  N43 
CONECT      O42    1 C41 
CONECT      N43    3 C41  C44  HN3 
CONECT      C44    4 N43  C45  C56  H44 
CONECT      C45    4 C44  C46 1H45 2H45 
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 1HN  2HN  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
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      HNJ    1 N19 
CONECT      H20    1 C20 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      HNQ    1 N26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      HOY    1 O34 
CONECT      HN7    1 N37 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      HN3    1 N43 
CONECT      H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    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     1HN     1 N58 
CONECT     2HN     1 N58 
END
HET    LP2            116
HETNAM     LP2 N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALANINYL-VALINYL]-
HETNAM   2 LP2 AMINO-[1-[2-METHYL-PROPANYL]-2-HYDROXY-PROPAN-3-YL]-
HETNAM   3 LP2 CARBONYL]-3-METHYL-ALANYL]-3-NAPHTYL-ALANYL-AMINE
FORMUL      LP2    C45 H58 N6 O7

RESIDUE   LP3     90
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      C4     4 O4P  C5  1H4  2H4  
CONECT      C5     4 C4   N   1H5  2H5  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
CONECT      C11    3 C12  O11  O3  
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      N      4 C5   C6   C7   C8  
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   C11 
CONECT      O11    1 C11 
CONECT      O1P    2 P    H1P 
CONECT      O2P    1 P   
CONECT      O3P    2 C1   P   
CONECT      O4P    2 C4   P   
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      H1P    1 O1P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    LP3             90
HETNAM     LP3 (7S)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA
HETNAM   2 LP3 -4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE
FORMUL      LP3    C26 H55 N1 O7 P1 1+

RESIDUE   LP4    113
CONECT      O48    1 P45 
CONECT      P45    4 O48  O47  O4   O46 
CONECT      O46    2 P45 HO46 
CONECT      O47    2 P45 HO47 
CONECT      O4     2 P45  C4  
CONECT      C4     4 O4   C3   C5   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C5   C1  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C3     4 C4   O3   C2   H3  
CONECT      O3     2 C3   C28 
CONECT      C28    3 O3   C29  O42 
CONECT      O42    1 C28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31  O43  H30 
CONECT      O43    2 C30 HO43 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40 1H41 2H41 3H41 
CONECT      C2     4 C3   N2   C1   H2  
CONECT      C1     4 O5   C2  1H1  2H1  
CONECT      N2     3 C2   C7   HN2 
CONECT      C7     3 N2   C8   O7  
CONECT      O7     1 C7  
CONECT      C8     4 C7   C16 1H8  2H8  
CONECT      C16    4 C8   C17  O44  H16 
CONECT      O44    2 C16 HO44 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT     HO46    1 O46 
CONECT     HO47    1 O47 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H3     1 C3  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H30    1 C30 
CONECT     HO43    1 O43 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H16    1 C16 
CONECT     HO44    1 O44 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    LP4            113
HETNAM     LP4 (R)-((2R,3S,4R,5S)-2-(HYDROXYMETHYL)-5-((R)-3-
HETNAM   2 LP4 HYDROXYTETRADECANAMIDO)-3-(PHOSPHONOOXY)TETRAHYDRO-2H-
HETNAM   3 LP4 PYRAN-4-YL) 3-HYDROXYTETRADECANOATE
FORMUL      LP4    C34 H66 N1 O11 P1

RESIDUE   LP5    114
CONECT      O48    2 P45 HO48 
CONECT      P45    4 O48  O1   O47  O46 
CONECT      O46    2 P45 HO46 
CONECT      O47    1 P45 
CONECT      O1     2 P45  C1  
CONECT      C1     4 O1   C2   O5   H1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      N2     3 C2   C7   HN2 
CONECT      C7     3 N2   O7   C8  
CONECT      C8     4 C7   C16 1H8  2H8  
CONECT      C16    4 C8   C17  O44  H16 
CONECT      O44    2 C16 HO44 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      O7     1 C7  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O4     2 C4   HO4 
CONECT      O3     2 C3   C28 
CONECT      C28    3 O3   C29  O42 
CONECT      O42    1 C28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31  O43  H30 
CONECT      O43    2 C30 HO43 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40 1H41 2H41 3H41 
CONECT     HO48    1 O48 
CONECT     HO46    1 O46 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H16    1 C16 
CONECT     HO44    1 O44 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HO4    1 O4  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H30    1 C30 
CONECT     HO43    1 O43 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    LP5            114
HETNAM     LP5 (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-
HETNAM   2 LP5 ((R)-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)
HETNAM   3 LP5 TETRAHYDRO-2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE
FORMUL      LP5    C34 H66 N1 O12 P1

RESIDUE   LPA     26
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7   S6   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   S8  1H8  2H8  
CONECT      S8     2 C8   S6  
CONECT      S6     2 C6   S8  
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    LPA             26
HETNAM     LPA LIPOIC ACID
FORMUL      LPA    C8 H14 O2 S2

RESIDUE   LPC     78
CONECT      C0A    4 N1  1H0A 2H0A 3H0A 
CONECT      C0B    4 N1  1H0B 2H0B 3H0B 
CONECT      C0C    4 N1  1H0C 2H0C 3H0C 
CONECT      N1     4 C0A  C0B  C0C  C2  
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   O4  1H3  2H3  
CONECT      O4     2 C3   P5  
CONECT      P5     4 O4   O5A  O5B  O6  
CONECT      O5A    2 P5  AHO5 
CONECT      O5B    1 P5  
CONECT      O6     2 P5   C7  
CONECT      C7     4 O6   C8  1H7  2H7  
CONECT      C8     4 C7   O8   C9   H8  
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   OQ2 1H9  2H9  
CONECT      OQ1    1 CA  
CONECT      OQ2    2 C9   CA  
CONECT      CA     3 OQ1  OQ2  CB  
CONECT      CB     4 CA   CC  1HB  2HB  
CONECT      CC     4 CB   CD  1HC  2HC  
CONECT      CD     4 CC   CE  1HD  2HD  
CONECT      CE     4 CD   CF  1HE  2HE  
CONECT      CF     4 CE   CG  1HF  2HF  
CONECT      CG     4 CF   CH  1HG  2HG  
CONECT      CH     4 CG   CI  1HH  2HH  
CONECT      CI     4 CH   CJ  1HI  2HI  
CONECT      CJ     4 CI   CK  1HJ  2HJ  
CONECT      CK     4 CJ   CL  1HK  2HK  
CONECT      CL     4 CK   CM  1HL  2HL  
CONECT      CM     4 CL   CN  1HM  2HM  
CONECT      CN     4 CM  1HN  2HN  3HN  
CONECT     1H0A    1 C0A 
CONECT     2H0A    1 C0A 
CONECT     3H0A    1 C0A 
CONECT     1H0B    1 C0B 
CONECT     2H0B    1 C0B 
CONECT     3H0B    1 C0B 
CONECT     1H0C    1 C0C 
CONECT     2H0C    1 C0C 
CONECT     3H0C    1 C0C 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT     AHO5    1 O5A 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT     1HJ     1 CJ  
CONECT     2HJ     1 CJ  
CONECT     1HK     1 CK  
CONECT     2HK     1 CK  
CONECT     1HL     1 CL  
CONECT     2HL     1 CL  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
END
HET    LPC             78
HETNAM     LPC [1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE
FORMUL      LPC    C22 H47 N1 O7 P1 1+

RESIDUE   LPD     18
CONECT      O      1 C   
CONECT      C      3 O    N2   CA  
CONECT      N2     3 C   1HN2 2HN2 
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA   CD   HN  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      CG     4 CD   CB  1HG  2HG  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    LPD             18
HETNAM     LPD L-PROLINAMIDE
FORMUL      LPD    C5 H10 N2 O1

RESIDUE   LPE     91
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      O1     2 C1   C11 
CONECT      C2     4 C1   O2H  C3  1H2  
CONECT      O2H    2 C2  1HO2 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      C11    4 O1   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      O3     2 C3   P   
CONECT      P      4 O3   O31  O32  O33 
CONECT      O31    1 P   
CONECT      O32    2 P   1HO3 
CONECT      O33    2 P    C31 
CONECT      C31    4 O33  C32 1H31 2H31 
CONECT      C32    4 C31  N   1H32 2H32 
CONECT      N      4 C32  C1N  C2N  C3N 
CONECT      C1N    4 N   1H1N 2H1N 3H1N 
CONECT      C2N    4 N   1H2N 2H2N 3H2N 
CONECT      C3N    4 N   1H3N 2H3N 3H3N 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1HO2    1 O2H 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT     1HO3    1 O32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H3N    1 C3N 
CONECT     2H3N    1 C3N 
CONECT     3H3N    1 C3N 
CONECT     1H1N    1 C1N 
CONECT     2H1N    1 C1N 
CONECT     3H1N    1 C1N 
CONECT     1H2N    1 C2N 
CONECT     2H2N    1 C2N 
CONECT     3H2N    1 C2N 
END
HET    LPE             91
HETSYN     LPE LPC-ETHER
HETNAM     LPE 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      LPE    C26 H57 N1 O6 P1 1+

RESIDUE   LPF     49
CONECT      C1     4 F11  F12  F13  C2  
CONECT      F11    1 C1  
CONECT      F12    1 C1  
CONECT      F13    1 C1  
CONECT      C2     3 C1   O2   C3  
CONECT      O2     1 C2  
CONECT      C3     4 C2   C4   N3   H3  
CONECT      C4     4 C3   CP1 1H4  2H4  
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      N3     3 C3   CN1  HN3 
CONECT      CN1    3 N3   ON1  CN2 
CONECT      ON1    1 CN1 
CONECT      CN2    4 CN1  NL1  CA1  HN2 
CONECT      NL1    3 CN2  CL1  HL1 
CONECT      CL1    3 NL1  OL1  CL2 
CONECT      OL1    1 CL1 
CONECT      CL2    4 CL1 1HL2 2HL2 3HL2 
CONECT      CA1    4 CN2  CA2 1HA1 2HA1 
CONECT      CA2    4 CA1  CA3  CA4  HA2 
CONECT      CA3    4 CA2 1HA3 2HA3 3HA3 
CONECT      CA4    4 CA2 1HA4 2HA4 3HA4 
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HP2    1 CP2 
CONECT      HP3    1 CP3 
CONECT      HP4    1 CP4 
CONECT      HP5    1 CP5 
CONECT      HP6    1 CP6 
CONECT      HN3    1 N3  
CONECT      HN2    1 CN2 
CONECT      HL1    1 NL1 
CONECT     1HL2    1 CL2 
CONECT     2HL2    1 CL2 
CONECT     3HL2    1 CL2 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT      HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     3HA3    1 CA3 
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT     3HA4    1 CA4 
END
HET    LPF             49
HETNAM     LPF 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-
HETNAM   2 LPF BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL
HETNAM   3 LPF TRIFLUOROMETHYL KETONE)
FORMUL      LPF    C18 H23 N2 O3 F3

RESIDUE   LPG     12
CONECT      CB     2 CA   CG  
CONECT      C      3 O    OXT  CA  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 CB   C    N    HCA 
CONECT      CG     2 CB   HCG 
CONECT      HCA    1 CA  
CONECT      HCG    1 CG  
CONECT      HXT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    LPG             12
HETSYN     LPG 2-AMINO-BUT-3-YNOIC ACID
HETNAM     LPG L-PROPARGYLGLYCINE
FORMUL      LPG    C4 H5 N1 O2

RESIDUE   LPL     44
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      CH     4 CA   CM   OH   HH  
CONECT      OH     2 CH   HO  
CONECT      CM     4 CH   CA1 1HM  2HM  
CONECT      CA1    4 CM   CB1  C    HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD3  CD4  HG1 
CONECT      CD3    4 CG1 1HD3 2HD3 3HD3 
CONECT      CD4    4 CG1 1HD4 2HD4 3HD4 
CONECT      C      3 CA1  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HH     1 CH  
CONECT      HO     1 OH  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HG1    1 CG1 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     3HD3    1 CD3 
CONECT     1HD4    1 CD4 
CONECT     2HD4    1 CD4 
CONECT     3HD4    1 CD4 
xxCONECT      HXT    1 OXT 
END
HET    LPL             44
HETNAM     LPL LEU-HYDROXYETHYLENE-LEU
FORMUL      LPL    C13 H27 N1 O3

RESIDUE   LPM     29
CONECT      C1     3 C2   N    O   
CONECT      O      1 C1  
CONECT      N      3 C1  1HN  2HN  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7   S6   H6  
CONECT      S6     2 C6   HS6 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   S8  1H8  2H8  
CONECT      S8     2 C8   HS8 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT      HS6    1 S6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HS8    1 S8  
END
HET    LPM             29
HETNAM     LPM 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE
FORMUL      LPM    C8 H17 N1 O1 S2

RESIDUE   LPP    113
CONECT      P1     4 O2   O3   O4   O5  
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      O4     2 P1   HO4 
CONECT      O5     2 P1   C6  
CONECT      C6     4 O5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8   O9   HC7 
CONECT      C8     4 C7   O27 1HC8 2HC8 
CONECT      O9     2 C7   C11 
CONECT      O27    2 C8   C29 
CONECT      C11    3 O9   O10  C12 
CONECT      O10    1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C29    3 O27  O28  C30 
CONECT      O28    1 C29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
END
HET    LPP            113
HETSYN     LPP 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE; L-B,G-
HETSYN   2 LPP DIPALMITOYL-A-PHOSPHATIDIC ACID DISODIUM SALT; 3-SN-
HETSYN   3 LPP PHOSPHATIDIC ACID; 1,2-DIPALMITOYLDISODIUM SALT
HETNAM     LPP 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL
HETNAM   2 LPP HEXADECANOATE
FORMUL      LPP    C35 H69 O8 P1

RESIDUE   LPR     60
CONECT      O1     1 C1  
CONECT      O2     2 C3   H2  
CONECT      O3     1 C3  
CONECT      O4     2 C9   H4  
CONECT      O5     1 C9  
CONECT      N1     3 C2   C4   H1  
CONECT      N2     3 C1   C5   C8  
CONECT      N3     3 C13 1H3N 2H3N 
CONECT      C1     3 O1   N2   C2  
CONECT      C2     4 N1   C1   C10  HA  
CONECT      C3     3 O2   O3   C4  
CONECT      C4     4 N1   C3   C14  HB  
CONECT      C5     4 N2   C6   C9   H5  
CONECT      C6     4 C5   C7   H6  2H6  
CONECT      C7     4 C6   C8   H7  2H7  
CONECT      C8     4 N2   C7  1H8C 2H8C 
CONECT      C9     3 O4   O5   C5  
CONECT      C10    4 C2   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 N3   C12 1H13 2H13 
CONECT      C14    4 C4   C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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      H2     1 O2  
CONECT      H4     1 O4  
CONECT      H1     1 N1  
CONECT      HA     1 C2  
CONECT      HB     1 C4  
CONECT      H5     1 C5  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H3N    1 N3  
CONECT     2H3N    1 N3  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     2H6     1 C6  
CONECT     2H7     1 C7  
END
HET    LPR             60
HETSYN     LPR LISINOPRIL
HETNAM     LPR [N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE
FORMUL      LPR    C21 H31 N3 O5

RESIDUE   LPS     76
CONECT      OT2    2 HT2  C   
CONECT      C      3 OT2  OT1  C12 
CONECT      OT1    1 C   
CONECT      C12    4 C    H12  N    C11 
CONECT      N      3 C12 1HN  2HN  
CONECT      C11    4 C12 1H11 2H11  O12 
CONECT      O12    2 C11  P   
CONECT      P      4 O12  O13  O14  O11 
CONECT      O13    1 P   
CONECT      O14    2 P    H14 
CONECT      O11    2 P    C1  
CONECT      C1     4 O11 1H1  2H1   C2  
CONECT      C2     4 C1   H2   O21  C3  
CONECT      O21    2 C2   H21 
CONECT      C3     4 C2  1H3  2H3   O31 
CONECT      O31    2 C3   C31 
CONECT      C31    4 O31  H31  O32  C32 
CONECT      O32    2 C31  H32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  C39 
CONECT      C39    4 C38 1H39 2H39  C40 
CONECT      C40    4 C39 1H40 2H40  C41 
CONECT      C41    4 C40 1H41 2H41  C42 
CONECT      C42    4 C41 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43  C44 
CONECT      C44    4 C43 1H44 2H44  C45 
CONECT      C45    4 C44 1H45 2H45 3H45 
CONECT      HT2    1 OT2 
CONECT      H12    1 C12 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
xxCONECT      H14    1 O14 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H21    1 O21 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H31    1 C31 
CONECT      H32    1 O32 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
END
HET    LPS             76
HETSYN     LPS LYSOPHOSPHOTIDYLSERINE
HETNAM     LPS O-{HYDROXY[((2R)-2-HYDROXY-3-{[(1S)-1-
HETNAM   2 LPS HYDROXYPENTADECYL]OXY}PROPYL)OXY]PHOSPHORYL}-L-SERINE
FORMUL      LPS    C21 H44 N1 O9 P1

RESIDUE   LPT     25
CONECT      C8     4 C7   C3  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C8   C4   N2   H3  
CONECT      N2     4 C3  PT   1HN2 2HN2 
CONECT      N1     4PT   1HN1 2HN1 3HN1 
CONECT     PT      2 N2   N1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H3     1 C3  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     3HN1    1 N1  
END
HET    LPT             25
HETNAM     LPT CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINUM(II) COMPLEX
FORMUL      LPT    C6 H16 N2 PT1 2+

RESIDUE   LQQ     62
CONECT      O01    1 C02 
CONECT      C02    3 O01  C01  C03 
CONECT      C01    4 C02 1H01 2H01 3H01 
CONECT      C03    3 C02  C04  C15 
CONECT      C04    3 C03  C05  C06 
CONECT      C05    4 C04 1H05 2H05 3H05 
CONECT      C06    3 C04  C09  C07 
CONECT      C07    3 C06  N01  H1  
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 C09  C10  C15 
CONECT      C10    4 N03  C14  C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C10  C13 1H14 2H14 
CONECT      C15    3 C03  N03  O02 
CONECT      O02    1 C15 
CONECT      N04    3 C08  C16  H04 
CONECT      C16    3 N04  N05  C20 
CONECT      N05    2 C16  C17 
CONECT      C17    3 N05  C18  H17 
CONECT      C18    3 C17  C19  N06 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C16  C19  H20 
CONECT      N06    3 C18  C24  C21 
CONECT      C21    4 N06  C22 1H21 2H21 
CONECT      C22    4 C21  N07 1H22 2H22 
CONECT      N07    3 C22  C23  H07 
CONECT      C23    4 N07  C24 1H23 2H23 
CONECT      C24    4 N06  C23 1H24 2H24 
CONECT     1H01    1 C01 
CONECT     2H01    1 C01 
CONECT     3H01    1 C01 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     3H05    1 C05 
CONECT      H04    1 N04 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H07    1 N07 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H1     1 C07 
CONECT      H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
END
HET    LQQ             62
HETNAM     LQQ 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-
HETNAM   2 LQQ YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
FORMUL      LQQ    C24 H29 N7 O2

RESIDUE   LRB    116
CONECT     RU      6 N2   N13  N14  N25  N26  N37 
CONECT      N2     3RU    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    3RU    C8   C12 
CONECT      N14    3RU    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    3RU    C20  C24 
CONECT      N26    3RU    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    3RU    C32  C36 
CONECT      C38    4 C17 3H38 2H38 1H38 
CONECT      C39    4 C22  C40 2H39 1H39 
CONECT      C40    4 C39  C41 2H40 1H40 
CONECT      C41    4 C40  C42 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    4 C42  C44 2H43 1H43 
CONECT      C44    4 C43  C45 2H44 1H44 
CONECT      C45    4 C44  C46 2H45 1H45 
CONECT      C46    4 C45  C48 2H46 1H46 
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 2H51 1H51 
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 2H55 1H55 
CONECT      C56    4 C55  C57  C59  H56 
CONECT      C57    4 C50  C56 2H57 1H57 
CONECT      C58    4 C50  C54 2H58 1H58 
CONECT      C59    4 C52  C56 2H59 1H59 
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     3H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H38    1 C38 
CONECT     2H39    1 C39 
CONECT     1H39    1 C39 
CONECT     2H40    1 C40 
CONECT     1H40    1 C40 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT     2H43    1 C43 
CONECT     1H43    1 C43 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     2H45    1 C45 
CONECT     1H45    1 C45 
CONECT     2H46    1 C46 
CONECT     1H46    1 C46 
CONECT      H49    1 N49 
CONECT      H50    1 C50 
CONECT     2H51    1 C51 
CONECT     1H51    1 C51 
CONECT      H52    1 C52 
CONECT      H53    1 C53 
CONECT      H54    1 C54 
CONECT     2H55    1 C55 
CONECT     1H55    1 C55 
CONECT      H56    1 C56 
CONECT     2H57    1 C57 
CONECT     1H57    1 C57 
CONECT     2H58    1 C58 
CONECT     1H58    1 C58 
CONECT     2H59    1 C59 
CONECT     1H59    1 C59 
END
HET    LRB            116
HETNAM     LRB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)
HETNAM   2 LRB -C9-ADAMANTANE RUTHENIUM (II)
FORMUL      LRB    C50 H57 N7 O1 RU1 2+

RESIDUE   LRH     23
CONECT      C1     4 C2   O1  1H1C 2H1C 
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  1H6C 2H6C 3H6C 
CONECT      O1     2 C1   H1  
CONECT      O2     2 C2   H2  
CONECT      O3     2 C3   HA  
CONECT      O4     2 C4   HB  
CONECT      O5     2 C2   C5  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H1     1 O1  
CONECT      H3     1 C3  
CONECT      H2     1 O2  
CONECT      H4     1 C4  
CONECT      HA     1 O3  
CONECT      H5     1 C5  
CONECT      HB     1 O4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
END
HET    LRH             23
HETNAM     LRH 6-DEOXY-BETA-L-FRUCTOFURANOSE
FORMUL      LRH    C6 H12 O5

RESIDUE   LRU     50
CONECT     RU      5 N2   N13  N26  N37  ND1 
CONECT      N2     3RU    C3   C7  
CONECT      C3     3 N2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 N2   C6   C8  
CONECT      C8     3 C7   C9   N13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  N13 1H12 
CONECT      N13    3RU    C8   C12 
CONECT      N26    3RU    C27  C31 
CONECT      C27    3 N26  C28 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 N26  C30  C32 
CONECT      C32    3 C31  C33  N37 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C34  C36 1H35 
CONECT      C36    3 C35  N37 1H36 
CONECT      N37    3RU    C32  C36 
CONECT      CG     3 CD2  ND1 1HG  
CONECT      CD2    3 CG   NE2 1HD2 
CONECT      ND1    3RU    CG   CE1 
CONECT      CE1    3 ND1  NE2 1HE1 
CONECT      NE2    3 CD2  CE1 1HE2 
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H6     1 C6  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H30    1 C30 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
CONECT     1H36    1 C36 
CONECT     1HE1    1 CE1 
CONECT     1HE2    1 NE2 
CONECT     1HD2    1 CD2 
CONECT     1HG     1 CG  
END
HET    LRU             50
HETNAM     LRU LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)
FORMUL      LRU    C23 H20 N6 RU1 2+

RESIDUE   LS1     38
CONECT      N1     3 C2   C8  NH1  
CONECT      C2     3 N1   C3   O11 
CONECT      C3     3 C2   C9   C12 
CONECT      C4     3 C5   C9  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 N1   C7   C9  
CONECT      C9     3 C3   C4   C8  
CONECT      O11    1 C2  
CONECT      C12    3 C3   N17 1H12 
CONECT      N17    3 C12  C20 NH17 
CONECT      C20    3 N17  C21  C25 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24  S30 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C20  C24 1H25 
CONECT      S30    4 C23  O31  O32  N33 
CONECT      O31    1 S30 
CONECT      O32    1 S30 
CONECT      N33    3 S30  C35 NH33 
CONECT      C35    4 N33 1H35 2H35 3H35 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     NH33    1 N33 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     NH17    1 N17 
CONECT     1H12    1 C12 
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     NH1     1 N1  
END
HET    LS1             38
HETNAM     LS1 N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)
HETNAM   2 LS1 METHYL]AMINO}BENZENESULFONAMIDE
FORMUL      LS1    C16 H15 N3 O3 S1

RESIDUE   LS2     42
CONECT      N1     3 C2   C8  NH1  
CONECT      C2     3 N1   C3   O11 
CONECT      C3     3 C2   C9   N12 
CONECT      C4     3 C5   C9   S13 
CONECT      C5     3 C4   C6   N15 
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 N1   C7   C9  
CONECT      C9     3 C3   C4   C8  
CONECT      O11    1 C2  
CONECT      N12    2 C3   N19 
CONECT      S13    2 C4   C14 
CONECT      C14    3 S13  N15 1H14 
CONECT      N15    2 C5   C14 
CONECT      N19    3 N12  C21 NH19 
CONECT      C21    3 N19  C22  C26 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25  C29 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C21  C25 1H26 
CONECT      C29    4 C24  S34 1H29 2H29 
CONECT      S34    4 C29  O35  O36  N37 
CONECT      O35    1 S34 
CONECT      O36    1 S34 
CONECT      N37    3 S34  C39 NH37 
CONECT      C39    4 N37 1H39 2H39 3H39 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     NH37    1 N37 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     NH19    1 N19 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     NH1     1 N1  
CONECT     1H7     1 C7  
CONECT     1H6     1 C6  
CONECT     1H14    1 C14 
END
HET    LS2             42
HETNAM     LS2 N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,
HETNAM   2 LS2 4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE
FORMUL      LS2    C17 H15 N5 O3 S2

RESIDUE   LS3     43
CONECT      O5     1 C6  
CONECT      C6     3 O5   N7   C19 
CONECT      N7     3 C6   C8  NH7  
CONECT      C8     3 N7   C9   C18 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12  C17 
CONECT      C12    3 C11  O13  C16 
CONECT      O13    2 C12  C14 
CONECT      C14    3 O13  N15 1H14 
CONECT      N15    2 C14  C16 
CONECT      C16    3 C12  N15 1H16 
CONECT      C17    3 C11  C18 1H17 
CONECT      C18    3 C8   C17  C19 
CONECT      C19    3 C6   C18  C20 
CONECT      C20    3 C19  N21 1H20 
CONECT      N21    3 C20  C22 NH21 
CONECT      C22    3 N21  C23  C32 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25  C30 
CONECT      C25    4 C24  S26 1H25 2H25 
CONECT      S26    4 C25  O27  O28  C29 
CONECT      O27    1 S26 
CONECT      O28    1 S26 
CONECT      C29    4 S26  C30 1H29 2H29 
CONECT      C30    3 C24  C29  C31 
CONECT      C31    3 C30  C32 1H31 
CONECT      C32    3 C22  C31 1H32 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H31    1 C31 
CONECT     1H23    1 C23 
CONECT     1H32    1 C32 
CONECT     NH21    1 N21 
CONECT     1H20    1 C20 
CONECT     NH7     1 N7  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H17    1 C17 
CONECT     1H14    1 C14 
CONECT     1H16    1 C16 
END
HET    LS3             43
HETNAM     LS3 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]
HETNAM   2 LS3 METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-
HETNAM   3 LS3 ONE
FORMUL      LS3    C20 H15 N3 O4 S1

RESIDUE   LS4     41
CONECT      O5     1 C6  
CONECT      C6     3 O5   N7   C14 
CONECT      N7     3 C6   C8  1H7  
CONECT      C8     3 N7   C9   C13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C8   C12  C14 
CONECT      C14    3 C6   C13  C15 
CONECT      C15    3 C14  N16 1H15 
CONECT      N16    3 C15  C17 NH16 
CONECT      C17    3 N16  C18  C22 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C19  C21  S23 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C17  C21 1H22 
CONECT      S23    4 C20  O24  O25  N26 
CONECT      O24    1 S23 
CONECT      O25    1 S23 
CONECT      N26    3 S23  C27 NH26 
CONECT      C27    3 N26  S28  N31 
CONECT      S28    2 C27  C29 
CONECT      C29    3 S28  C30 1H29 
CONECT      C30    3 C29  N31 1H30 
CONECT      N31    2 C27  C30 
CONECT     1H30    1 C30 
CONECT     1H29    1 C29 
CONECT     NH26    1 N26 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     NH16    1 N16 
CONECT     1H15    1 C15 
CONECT     1H12    1 C12 
CONECT     1H11    1 C11 
CONECT     1H10    1 C10 
CONECT     1H9     1 C9  
CONECT     1H7     1 N7  
END
HET    LS4             41
HETNAM     LS4 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]
HETNAM   2 LS4 AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
FORMUL      LS4    C18 H14 N4 O3 S2

RESIDUE   LS5     40
CONECT      N1     3 C2   C8  NH1  
CONECT      C2     3 N1   C3   O11 
CONECT      C3     3 C2   C9   C12 
CONECT      C4     3 C5   C9  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 N1   C7   C9  
CONECT      C9     3 C3   C4   C8  
CONECT      O11    1 C2  
CONECT      C12    3 C3   N17 1H12 
CONECT      N17    3 C12  C20 NH17 
CONECT      C20    3 N17  C21  C25 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24  S30 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C20  C24 1H25 
CONECT      S30    4 C23  O31  O32  N33 
CONECT      O31    1 S30 
CONECT      O32    1 S30 
CONECT      N33    3 S30  C35 NH33 
CONECT      C35    3 N33  N36  N37 
CONECT      N36    2 C35 NH36 
CONECT      N37    3 C35 1H37 2H37 
CONECT     NH36    1 N36 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
CONECT     NH33    1 N33 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H22    1 C22 
CONECT     1H21    1 C21 
CONECT     NH17    1 N17 
CONECT     1H12    1 C12 
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     NH1     1 N1  
END
HET    LS5             40
HETNAM     LS5 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]
HETNAM   2 LS5 METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE
FORMUL      LS5    C16 H15 N5 O3 S1

RESIDUE   LSO     54
CONECT      O      1 C   
CONECT      C      3 O    CA   OXT 
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     4 CG   CE  1HDC 2HDC 
CONECT      CE     4 CD   NZ  1HEC 2HEC 
CONECT      NZ     2 CE   C4  
CONECT      C4     3 NZ   C3   C5  
CONECT      C3     4 C4   C2  1H3C 2H3C 
CONECT      C2     4 C3   C1  1H2C 2H2C 
CONECT      C1     3 C2   O2   O1  
CONECT      O2     2 C1   H2  
CONECT      O1     1 C1  
CONECT      C5     4 C4   S6  1H5C 2H5C 
CONECT      S6     4 C5   O6   O5   C7  
CONECT      O6     1 S6  
CONECT      O5     1 S6  
CONECT      C7     4 S6   C8  1H7C 2H7C 
CONECT      C8     3 C7   O7   C9  
CONECT      O7     1 C8  
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  O3   O4  
CONECT      O3     1 C11 
CONECT      O4     2 C11  H4  
CONECT      OXT    2 C    HXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
xxCONECT      H2     1 O2  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      H4     1 O4  
CONECT      HXT    1 OXT 
END
HET    LSO             54
HETSYN     LSO 2-AMINO-6-[3-CARBOXY-2-OXO-BUTANE-1-SULFONYLMETHYL-
HETSYN   2 LSO PROPXLIDENEAMINO]-HEXANOIC ACID
HETNAM     LSO (Z)-N~6~-(3-CARBOXY-1-{[(4-CARBOXY-2-OXOBUTYL)
HETNAM   2 LSO SULFONYL]METHYL}PROPYLIDENE)-L-LYSINE
FORMUL      LSO    C16 H26 N2 O9 S1

RESIDUE   LSP     33
CONECT      N      4 C12 1HN  2HN  3HN  
CONECT      C12    4 N    C11 1H12 2H12 
CONECT      C11    4 C12  O13 1H11 2H11 
CONECT      P      4 O11  O12  O14  O13 
CONECT      O12    1 P   
CONECT      O14    2 P    H14 
CONECT      O11    2 P    C1  
CONECT      O13    2 C11  P   
CONECT      C1     4 O11  C2   H11  H12 
CONECT      C2     4 C1   O21  H2   C3  
CONECT      O21    2 C2   H21 
CONECT      C3     4 C2   H31  H32  O31 
CONECT      O31    2 C3   C31 
CONECT      C31    3 O31  O32  C32 
CONECT      O32    1 C31 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      H21    1 O21 
CONECT      H2     1 C2  
CONECT      H31    1 C3  
CONECT      H32    1 C3  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H11    1 C1  
CONECT      H12    1 C1  
xxCONECT      H14    1 O14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
END
HET    LSP             33
HETSYN     LSP 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
HETNAM     LSP (7S)-4,7-DIHYDROXY-10-OXO-3,5,9-TRIOXA-4-
HETNAM   2 LSP PHOSPHAUNDECAN-1-AMINIUM 4-OXIDE
FORMUL      LSP    C7 H17 N1 O7 P1 1+

RESIDUE   LTA     37
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HZ  2HZ  
CONECT      C      4 CA   C2   O    H   
CONECT      O      2 C    HO  
CONECT      C2     4 C    C1  1H2  2H2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C9  
CONECT      C9     4 O2   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      HO     1 O   
CONECT      H      1 C   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    LTA             37
HETSYN     LTA STATINE ANALOGUE
HETNAM     LTA 4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ETHYL ESTER
FORMUL      LTA    C10 H22 N2 O3

RESIDUE   LTL     26
CONECT      C1     4 C2  1HC1 2HC1 3HC1 
CONECT      C2     4 C1   C6   O21  C22 
CONECT      C6     4 C2   C7  1HC6 2HC6 
CONECT      C7     4 C6   C10 1HC7 2HC7 
CONECT      C10    3 C7   C13  O20 
CONECT      C13    4 C10  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      O20    1 C10 
CONECT      O21    2 C2   H21 
CONECT      C22    4 C2  1H22 2H22 3H22 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT      H21    1 O21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    LTL             26
HETNAM     LTL 6-HYDROXY-6-METHYL-HEPTAN-3-ONE
FORMUL      LTL    C8 H16 O2

RESIDUE   LTN     28
CONECT      NH3    3 CA  1HH3 2HH3 
CONECT      CA     4 NH3  CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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  CH2  HZ3 
CONECT      CH2    3 CZ2  CZ3  HH2 
CONECT      C      3 CA   O    N   
CONECT      O      1 C   
CONECT      N      3 C   1HN  2HN  
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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HH3    1 NH3 
CONECT     2HH3    1 NH3 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    LTN             28
HETNAM     LTN L-TRYPTOPHANAMIDE
FORMUL      LTN    C11 H13 N3 O1

RESIDUE   LTR     27
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  1HB  2HB  
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  HZ2 
CONECT      CZ3    3 CE3  CH2  HZ3 
CONECT      CH2    3 CZ2  CZ3  HH2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HE3    1 CE3 
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
CONECT      HH2    1 CH2 
xxCONECT      HXT    1 OXT 
END
HET    LTR             27
HETNAM     LTR L-TRYPTOPHAN
FORMUL      LTR    C11 H12 N2 O2

RESIDUE   LTT     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  1HN3 2HN3 
CONECT      C5     3 C3   C7   H5  
CONECT      C7     3 C5   N1   H7  
CONECT      N1     3 C1   C7   C4  
CONECT      C4     4 N1   O3   C6   H4  
CONECT      O3     2 C4   C2  
CONECT      C2     4 O3   C8   O2   H2  
CONECT      C8     4 C2   O4  1H8  2H8  
CONECT      O4     2 C8   HO4 
CONECT      O2     2 C2   C6  
CONECT      C6     4 C4   O2  1H6  2H6  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO4    1 O4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    LTT             26
HETSYN     LTT (-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE; TROXACITABINE;
HETSYN   2 LTT TROXATYL
HETNAM     LTT 4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)-1,3-DIOXOLAN-4-
HETNAM   2 LTT YL]PYRIMIDIN-2(1H)-ONE
FORMUL      LTT    C8 H11 N3 O4

RESIDUE   LU       1
CONECT     LU      0
END
HET    LU               1
HETSYN     LU  LU
HETNAM     LU  LUTETIUM (III) ION
FORMUL      LU     LU1 3+

RESIDUE   LUM     28
CONECT      N1     3 C2   C10  HN1 
CONECT      C2     3 N1   O2   N3  
CONECT      C10    3 N1   C4A  N10 
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   O4   C4A 
CONECT      O4     1 C4  
CONECT      C4A    3 C10  C4   N5  
CONECT      N5     2 C4A  C5A 
CONECT      C5A    3 N5   C6   C9A 
CONECT      C6     3 C5A  C7   HC6 
CONECT      C9A    3 C5A  C9   N10 
CONECT      C7     3 C6   C7M  C8  
CONECT      C7M    4 C7  1H7M 2H7M 3H7M 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1H8M 2H8M 3H8M 
CONECT      C9     3 C9A  C8   HC9 
CONECT      N10    2 C10  C9A 
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      HC6    1 C6  
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     3H7M    1 C7M 
CONECT     1H8M    1 C8M 
CONECT     2H8M    1 C8M 
CONECT     3H8M    1 C8M 
CONECT      HC9    1 C9  
END
HET    LUM             28
HETSYN     LUM 7,8-DIMETHYLALLOXAZINE; 6,7-DIMETHYLALLOXAZINE
HETNAM     LUM LUMICHROME
FORMUL      LUM    C12 H10 N4 O2

RESIDUE   LUT     98
CONECT      C1     4 C2   C6   C16  C17 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      O3     2 C3   HO3 
CONECT      C21    4 C22  C26  C36  C37 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  O23  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  C38 
CONECT      C26    4 C21  C25  C27  H26 
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  C40  C34 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C15  C34  H35 
CONECT      C36    4 C21 1H36 2H36 3H36 
CONECT      C37    4 C21 1H37 2H37 3H37 
CONECT      C38    4 C25 1H38 2H38 3H38 
CONECT      C39    4 C29 1H39 2H39 3H39 
CONECT      C40    4 C33 1H40 2H40 3H40 
CONECT      O23    2 C23  H1  
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H1     1 O23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    LUT             98
HETSYN     LUT (3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL, LUTEIN
HETNAM     LUT (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-
HETNAM   2 LUT CAROTENE-3,3'-DIOL
FORMUL      LUT    C40 H56 O2

RESIDUE   LUX    116
CONECT      C1     4 C2   C6   C16  C17 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     3 C4   C6   C18 
CONECT      C6     4 C1   C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     4 C8   C10  C19  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C20  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C35 1H15 2H15 
CONECT      C16    4 C1  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18  H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      O3     2 C3   HA  
CONECT      C21    4 C22  C26  C36  C37 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  O23  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    3 C24  C26  C38 
CONECT      C26    4 C21  C25  C27  H26 
CONECT      C27    4 C26  C28  H27 1H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30  C39  H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34  C40  H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C15  C34 1H35 2H35 
CONECT      C36    4 C21 1H36 2H36 3H36 
CONECT      C37    4 C21 1H37 2H37 3H37 
CONECT      C38    4 C25 1H38 2H38 3H38 
CONECT      C39    4 C29 1H39 2H39 3H39 
CONECT      C40    4 C33 1H40 2H40 3H40 
CONECT      O23    2 C23  HB  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H6     1 C6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      HA     1 O3  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H7     1 C7  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HB     1 O23 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H27    1 C27 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H18    1 C18 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
END
HET    LUX            116
HETNAM     LUX (3R,3'R,6'S,9R,9'R,13R,13'S)-4',5'-DIDEHYDRO-5',6',7',
HETNAM   2 LUX 8',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-
HETNAM   3 LUX OCTADECAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
FORMUL      LUX    C40 H74 O2

RESIDUE   LVA     68
CONECT      O1     2 HO1  C10 
CONECT      O2     2 HO2  C13 
CONECT      O3     1 C10 
CONECT      O8     2 C7   HO8 
CONECT      O4     2 C24  C15 
CONECT      C5     3 C8   H5   C6  
CONECT      C6     3 C5   C14  C9  
CONECT      C7     4 O8   C17  H7   C16 
CONECT      C8     3 C5   C11  H8  
CONECT      C9     4 C6   C15  C12  H9  
CONECT      C10    3 O1   O3   C21 
CONECT      C11    4 C8   C12  H11  C20 
CONECT      C12    4 C9   C11  H12  C18 
CONECT      C13    4 O2   C21  C17  H13 
CONECT      C14    3 C6   H14  C22 
CONECT      C15    4 O4   C9   C19  H15 
CONECT      C16    4 C7  1H16 2H16  C18 
CONECT      C17    4 C7   C13 1H17 2H17 
CONECT      C18    4 C12  C16 1H18 2H18 
CONECT      C19    4 C15  C22 1H19 2H19 
CONECT      C20    4 C11 1H20 2H20 3H20 
CONECT      C21    4 C10  C13 1H21 2H21 
CONECT      C22    4 C14  C19  H22  C23 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    3 O4   O26  C25 
CONECT      C25    4 C24  C27  C28  H25 
CONECT      O26    1 C24 
CONECT      C27    4 C25 1H27 2H27  C29 
CONECT      C28    4 C25 1H28 2H28 3H28 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      HO1    1 O1  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H13    1 C13 
CONECT      HO2    1 O2  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H7     1 C7  
CONECT      HO8    1 O8  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H8     1 C8  
CONECT      H5     1 C5  
CONECT      H14    1 C14 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H15    1 C15 
CONECT      H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H9     1 C9  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    LVA             68
HETNAM     LVA (3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-
HETNAM   2 LVA METHYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-
HETNAM   3 LVA 1-YL)-3,5-DIHYDROXYHEPTANOIC ACID
FORMUL      LVA    C24 H38 O6

RESIDUE   LVG     14
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     3 CA   CG1  HB  
CONECT      OXT    2 C    HXT 
CONECT      CG1    3 CB  1HG1 2HG1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
END
HET    LVG             14
HETSYN     LVG (2S)-2-AMINO-3-BUTENOIC ACID, (2S)-2-AMINOBUT-3-ENOIC
HETSYN   2 LVG ACID
HETNAM     LVG L-VINYLGLYCINE
FORMUL      LVG    C4 H7 N1 O2

RESIDUE   LVS     85
CONECT      CB1    4 CG1  CA1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1  CD2  HG1 
CONECT      CD1    4 CG1 1HD1 2HD1 3HD1 
CONECT      CD2    4 CG1 1HD2 2HD2 3HD2 
CONECT      C1     3 O1   CA1  N2  
CONECT      O1     1 C1  
CONECT      N1     3 CA1  HN1  C3  
CONECT      CA1    4 CB1  C1   N1   HA1 
CONECT      N2     3 C1   CA2  HN2 
CONECT      CA2    4 N2   CB2  C2   HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD3  CD4  HG2 
CONECT      CD3    4 CG2 1HD3 2HD3 3HD3 
CONECT      CD4    4 CG2 1HD4 2HD4 3HD4 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   CS   CB3  HA3 
CONECT      CS     3 CA3  C2*  HCS 
CONECT      CB3    4 CA3  CG3 1HB3 2HB3 
CONECT      CG3    4 CB3  CD5  CD6  HG3 
CONECT      CD5    4 CG3 1HD5 2HD5 3HD5 
CONECT      CD6    4 CG3 1HD6 2HD6 3HD6 
CONECT      C1*    4 S   1H1* 2H1* 3H1* 
CONECT      S      4 C1*  O1*  O2*  C2* 
CONECT      O1*    1 S   
CONECT      O2*    1 S   
CONECT      C2*    3 CS   S    H2* 
CONECT      C3     3 N1   O6   C4  
CONECT      C4     4 C3  1HC4 2HC4  C5  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   HC6  C7  
CONECT      C7     3 C6   N4   C8  
CONECT      C8     3 C7   C9   O5  
CONECT      C9     3 C8   C10  I   
CONECT      C10    3 C5   C9   H10 
CONECT      N4     3 C7   O3   O4  
CONECT      O3     1 N4  
CONECT      O4     1 N4  
CONECT      O5     2 C8   HO5 
CONECT      O6     1 C3  
CONECT      I      1 C9  
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     3H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      HCS    1 CS  
CONECT      HA3    1 CA3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT      HG3    1 CG3 
CONECT     1HD5    1 CD5 
CONECT     2HD5    1 CD5 
CONECT     3HD5    1 CD5 
CONECT     1HD6    1 CD6 
CONECT     2HD6    1 CD6 
CONECT     3HD6    1 CD6 
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HG2    1 CG2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     3HD3    1 CD3 
CONECT     1HD4    1 CD4 
CONECT     2HD4    1 CD4 
CONECT     3HD4    1 CD4 
CONECT      HA1    1 CA1 
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC6    1 C6  
CONECT      H10    1 C10 
CONECT      HN3    1 N3  
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      HO5    1 O5  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HG1    1 CG1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
END
HET    LVS             85
HETNAM     LVS 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL
HETNAM   2 LVS -VINYLSULFONE
FORMUL      LVS    C28 H43 N4 O8 S1 I1

RESIDUE   LX1     26
CONECT      O8     2 P    HO8 
CONECT      P      4 O8   O6   O7   O5  
CONECT      O6     1 P   
CONECT      O7     2 P    HO7 
CONECT      O5     2 P    C5  
CONECT      C5     4 O5   C4  1H5  2H5  
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  1H1  2H1  3H1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HO7    1 O7  
xxCONECT      HO8    1 O8  
END
HET    LX1             26
HETNAM     LX1 L-XYLULOSE 5-PHOSPHATE
FORMUL      LX1    C5 H13 O7 P1

RESIDUE   LXC     20
CONECT      C5     4 O5   C4  1H5C 2H5C 
CONECT      O5     2 C5   C1  
CONECT      C1     4 O5   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 C5   C3   O4   H4  
CONECT      O4     2 C4   HD  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H4     1 C4  
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      HD     1 O4  
END
HET    LXC             20
HETSYN     LXC L-XYLOSE (CYCLIC FORM)
HETNAM     LXC BETA-L-XYLOPYRANOSE
FORMUL      LXC    C5 H10 O5

RESIDUE   LXP     27
CONECT      O8     2 P    HO8 
CONECT      P      4 O8   O6   O7   O5  
CONECT      O6     1 P   
CONECT      O7     2 P    HO7 
CONECT      O5     2 P    C5  
CONECT      C5     4 O5   C4  1H5  2H5  
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   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HO7    1 O7  
xxCONECT      HO8    1 O8  
END
HET    LXP             27
HETNAM     LXP L-XYLITOL 5-PHOSPHATE
FORMUL      LXP    C5 H13 O8 P1

RESIDUE   LY1     24
CONECT      C1     4 N1   C8A 1HC1 2HC1 
CONECT      N1     3 C1   C2  1HN1 
CONECT      C2     4 N1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C4A 1HC4 2HC4 
CONECT      C4A    3 C4   C5   C8A 
CONECT      C5     3 C4A  C6  1HC5 
CONECT      C6     3 C5   C7  1HC6 
CONECT      C7     3 C6   C8  CL1  
CONECT      C8     3 C7   C8A CL2  
CONECT      C8A    3 C1   C4A  C8  
CONECT     CL1     1 C7  
CONECT     CL2     1 C8  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HN1    1 N1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     1HC6    1 C6  
END
HET    LY1             24
HETNAM     LY1 8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE
FORMUL      LY1    C10 H11 N1 CL2

RESIDUE   LY2     40
CONECT      N14    3 C15  C19  C11 
CONECT      C15    4 N14  C16 1H15 2H15 
CONECT      C19    4 N14  C18 1H19 2H19 
CONECT      C11    3 N14  O12  C10 
CONECT      C16    4 C15  O17 1H16 2H16 
CONECT      O17    2 C16  C18 
CONECT      C18    4 C19  O17 1H18 2H18 
CONECT      C1     3 C2   C6   HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C6     3 C1   C5   HC6 
CONECT      C3     3 C2   C4   C9  
CONECT      C4     3 C3   C5   O12 
CONECT      C9     3 C3   C10  O13 
CONECT      C5     3 C6   C4   C20 
CONECT      O12    2 C11  C4  
CONECT      C20    3 C5   C25  C21 
CONECT      C25    3 C20  C24  H25 
CONECT      C24    3 C25  C23  H24 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C24  C22  H23 
CONECT      C10    3 C11  C9   H10 
CONECT      O13    1 C9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC6    1 C6  
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H10    1 C10 
END
HET    LY2             40
HETSYN     LY2 2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE
HETNAM     LY2 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE
FORMUL      LY2    C19 H17 N1 O3

RESIDUE   LY3     54
CONECT      N1     3 C1   C4   HN1 
CONECT      C1     3 N1   N2   N4  
CONECT      N2     2 C1   C2  
CONECT      C2     3 N2   C3   N3  
CONECT      C3     3 C2   C4   C6  
CONECT      C4     3 N1   C3   O1  
CONECT      N3     3 C2   C5   HN3 
CONECT      C5     3 N3   C6   HC5 
CONECT      C6     3 C3   C5   C7  
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C7   C9  1HC8 2HC8 
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    3 C12  N5   O4  
CONECT      O1     1 C4  
CONECT      N4     3 C1  1HN4 2HN4 
CONECT      C16    4 C17  C18  N5   H16 
CONECT      C17    4 C16  C19 1H17 2H17 
CONECT      C18    3 C16  O2   O3  
CONECT      O2     1 C18 
CONECT      O3     2 C18  HO3 
CONECT      N5     3 C15  C16  HN5 
CONECT      O4     1 C15 
CONECT      C19    4 C17  C20 1H19 2H19 
CONECT      C20    3 C19  N6   N9  
CONECT      N6     2 C20  N7  
CONECT      N7     3 N6   N8   HN7 
CONECT      N8     2 N7   N9  
CONECT      N9     2 C20  N8  
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      HN7    1 N7  
CONECT      HC5    1 C5  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
xxCONECT      HO3    1 O3  
END
HET    LY3             54
HETSYN     LY3 LY341770
HETNAM     LY3 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]
HETNAM   2 LY3 PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-
HETNAM   3 LY3 YL)-BUTYRIC ACID
FORMUL      LY3    C20 H21 N9 O4

RESIDUE   LY4     63
CONECT      CBD    4 CBB  CBF 1HBD 2HBD 
CONECT      CBB    4 CBD  NAW 1HBB 2HBB 
CONECT      NAW    3 CBB  CAV  CAX 
CONECT      CAV    3 NAW  CAM  HAV 
CONECT      CAX    3 NAW  CAY  CAN 
CONECT      CAY    3 CAX  CAZ  HAY 
CONECT      CAZ    3 CAY  CAP  HAZ 
CONECT      CAP    3 CAZ  CAO  HAP 
CONECT      CAO    3 CAP  CAN  HAO 
CONECT      CAN    3 CAX  CAO  CAM 
CONECT      CAM    3 CAV  CAN  CAH 
CONECT      CAH    3 CAM  CAE  CAG 
CONECT      CAE    3 CAH  OAF  NAD 
CONECT      OAF    1 CAE 
CONECT      NAD    3 CAE  CAC  HAD 
CONECT      CAC    3 NAD  OAB  CAG 
CONECT      OAB    1 CAC 
CONECT      CAG    3 CAH  CAC  CAL 
CONECT      CAL    3 CAG  CAU  CAK 
CONECT      CAU    3 CAL  NAT  HAU 
CONECT      CAK    3 CAL  CAJ  CAS 
CONECT      CAJ    3 CAK  CAI  HAJ 
CONECT      CAI    3 CAJ  CAQ  HAI 
CONECT      CAQ    3 CAI  CAR  HAQ 
CONECT      CAR    3 CAQ  CAS  HAR 
CONECT      CAS    3 CAK  CAR  NAT 
CONECT      NAT    3 CAU  CAS  CBA 
CONECT      CBA    4 NAT  CBC 1HBA 2HBA 
CONECT      CBC    4 CBA  OBE 1HBC 2HBC 
CONECT      OBE    2 CBC  CBF 
CONECT      CBF    4 CBD  OBE  CBG  HBF 
CONECT      CBG    4 CBF  NBH 1HBG 2HBG 
CONECT      NBH    3 CBG  CBI  CBJ 
CONECT      CBI    4 NBH 1HBI 2HBI 3HBI 
CONECT      CBJ    4 NBH 1HBJ 2HBJ 3HBJ 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT      HBF    1 CBF 
CONECT      HAV    1 CAV 
CONECT      HAY    1 CAY 
CONECT      HAZ    1 CAZ 
CONECT      HAP    1 CAP 
CONECT      HAO    1 CAO 
CONECT      HAD    1 NAD 
CONECT      HAU    1 CAU 
CONECT      HAJ    1 CAJ 
CONECT      HAI    1 CAI 
CONECT      HAQ    1 CAQ 
CONECT      HAR    1 CAR 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HBG    1 CBG 
CONECT     2HBG    1 CBG 
CONECT     1HBI    1 CBI 
CONECT     2HBI    1 CBI 
CONECT     3HBI    1 CBI 
CONECT     1HBJ    1 CBJ 
CONECT     2HBJ    1 CBJ 
CONECT     3HBJ    1 CBJ 
END
HET    LY4             63
HETSYN     LY4 LY333531
HETNAM     LY4 (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-
HETNAM   2 LY4 9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H]
HETNAM   3 LY4 [1,4,13]OXADIAZACYCLOHEXADECINE-18,20-DIONE
FORMUL      LY4    C28 H28 N4 O3

RESIDUE   LYA     52
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5   C20 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT      C7     4 C1   C8  1HC7 2HC7 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     3 C8   C10  C13 
CONECT      C10    3 C9   N11  H10 
CONECT      N11    3 C10  C12  H11 
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  H18 
CONECT      N19    3 C17 1H19 2H19 
CONECT      C20    3 C4   O21  N22 
CONECT      O21    1 C20 
CONECT      N22    3 C20  C23  H22 
CONECT      C23    4 N22  C24  C29  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    3 C25  O27  O28 
CONECT      O27    1 C26 
CONECT      O28    2 C26  H28 
CONECT      C29    3 C23  O30  O31 
CONECT      O30    1 C29 
CONECT      O31    2 C29  H31 
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H11    1 N11 
CONECT      H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT      H22    1 N22 
xxCONECT      H28    1 O28 
xxCONECT      H31    1 O31 
CONECT      H10    1 C10 
END
HET    LYA             52
HETSYN     LYA LY231514
HETNAM     LYA 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]
HETNAM   2 LYA PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID
FORMUL      LYA    C20 H21 N5 O6

RESIDUE   LYB    100
CONECT      N1     3 C1   C5   HN1 
CONECT      C1     3 N1   N2   N4  
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   C4   N3  
CONECT      C4     3 C3   C5   C7  
CONECT      C5     3 N1   C4   O1  
CONECT      N3     3 C3   C6   HN3 
CONECT      C6     3 N3   C7   HC6 
CONECT      C7     3 C4   C6   C8  
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
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  N5   O5  
CONECT      O1     1 C5  
CONECT      N4     3 C1  1HN4 2HN4 
CONECT      C17    4 C18  C21  N5   H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    3 C19  O2   N7  
CONECT      C21    3 C17  O3   O4  
CONECT      O2     1 C20 
CONECT      O3     1 C21 
CONECT      O4     2 C21  HO4 
CONECT      N5     3 C16  C17  HN5 
CONECT      O5     1 C16 
CONECT      C22    4 C23  C26  N6   H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    3 C24  O6   N8  
CONECT      C26    3 C22  O8   O9  
CONECT      O6     1 C25 
CONECT      N8     3 C25  HN8  C32 
CONECT      O8     2 C26  HO8 
CONECT      O9     1 C26 
CONECT      C27    4 C28  C31  N7   H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    3 C29  O10  N6  
CONECT      C31    3 C27  O11  O12 
CONECT      O10    1 C30 
CONECT      N6     3 C22  C30  HN6 
CONECT      O11    1 C31 
CONECT      O12    2 C31  HO2 
CONECT      N7     3 C20  C27  HN7 
CONECT      O7     1 C35 
CONECT      O13    2 HO3  C35 
CONECT      O14    2 HO5  C36 
CONECT      O15    1 C36 
CONECT      C32    4 N8   H32  C33  C36 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    3 O7   O13  C34 
CONECT      C36    3 O14  O15  C32 
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
CONECT      HN8    1 N8  
xxCONECT      HO4    1 O4  
xxCONECT      HO2    1 O12 
xxCONECT      HO8    1 O8  
CONECT      HO3    1 O13 
CONECT      HO5    1 O14 
CONECT      HC6    1 C6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
END
HET    LYB            100
HETSYN     LYB LY231514 TETRA GLU
HETNAM     LYB 2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-
HETNAM   2 LYB PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-
HETNAM   3 LYB CARBOXY-BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO}-
HETNAM   4 LYB PENTANEDIOIC ACID
FORMUL      LYB    C35 H42 N8 O15

RESIDUE   LYC     96
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C3   C4  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     3 C2   C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     3 C6   C8   C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
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 1H13 2H13 3H13 
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 1H18 2H18 3H18 
CONECT      C19    3 C17  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C50  H21 
CONECT      C50    3 C21  C51  H50 
CONECT      C51    3 C50  C52  C53 
CONECT      C52    4 C51 1H52 2H52 3H52 
CONECT      C53    3 C51  C54  H53 
CONECT      C54    3 C53  C55  H54 
CONECT      C55    3 C54  C56  H55 
CONECT      C56    3 C55  C57  C58 
CONECT      C57    4 C56 1H57 2H57 3H57 
CONECT      C58    3 C56  C59  H58 
CONECT      C59    3 C58  C60  H59 
CONECT      C60    3 C59  C61  H60 
CONECT      C61    3 C60  C62  C63 
CONECT      C62    4 C61 1H62 2H62 3H62 
CONECT      C63    4 C61  C64 1H63 2H63 
CONECT      C64    4 C63  C65 1H64 2H64 
CONECT      C65    3 C64  C66  H65 
CONECT      C66    3 C65  C67  C68 
CONECT      C67    4 C66 1H67 2H67 3H67 
CONECT      C68    4 C66 1H68 2H68 3H68 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H50    1 C50 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT      H53    1 C53 
CONECT      H54    1 C54 
CONECT      H55    1 C55 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     3H57    1 C57 
CONECT      H58    1 C58 
CONECT      H59    1 C59 
CONECT      H60    1 C60 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT      H65    1 C65 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     3H67    1 C67 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     3H68    1 C68 
END
HET    LYC             96
HETNAM     LYC LYCOPENE
FORMUL      LYC    C40 H56

RESIDUE   LYD     52
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C4'    3 C5'  C3'  C8  
CONECT      C3'    3 C4'  C2'  H3' 
CONECT      C2'    3 C3'  C1'  H2' 
CONECT      C1'    3 C2'  C6'  C9  
CONECT      C6'    3 C5'  C1'  H6' 
CONECT      C9     3 C1'  O9   N   
CONECT      O9     1 C9  
CONECT      N      3 C9   CA   HN  
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   CG1  CG2  HCB 
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C8     4 C4'  C7  1HC8 2HC8 
CONECT      C7     4 C8   C5  1HC7 2HC7 
CONECT      C5     3 C7   C6   C4A 
CONECT      C      3 CA   OX1  OX2 
CONECT      OX1    1 C   
CONECT      OX2    2 C    HX2 
CONECT      C6     3 C5   N7   HC6 
CONECT      N7     3 C6   C7A  HN7 
CONECT      C7A    3 N7   C4A  N1  
CONECT      C4A    3 C5   C7A  C4  
CONECT      C4     3 C4A  O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   C2   HN3 
CONECT      C2     3 N3   N1   N2  
CONECT      N1     2 C7A  C2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN7    1 N7  
CONECT      HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      HN     1 N   
CONECT      HCA    1 CA  
CONECT      HCB    1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HX2    1 OX2 
END
HET    LYD             52
HETSYN     LYD LY338529
HETNAM     LYD 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]
HETNAM   2 LYD PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC
HETNAM   3 LYD ACID
FORMUL      LYD    C20 H23 N5 O4

RESIDUE   LYL     23
CONECT      C1     3 C2   C3   C4  
CONECT      C2     3 C1   C5   O6  
CONECT      C3     3 C1   C7   HC3 
CONECT      C4     4 C1   C13 1HC4 2HC4 
CONECT      C5     3 C2   C15  C8  
CONECT      C15    4 C5  1H15 2H15 3H15 
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 1H14 2H14 
CONECT      HC3    1 C3  
CONECT      HC7    1 C7  
CONECT      HO6    1 O6  
CONECT      HC8    1 C8  
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    LYL             23
HETNAM     LYL 2-ALLYL-6-METHYL-PHENOL
FORMUL      LYL    C10 H12 O1

RESIDUE   LYM     26
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    CM  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HZ  2HZ  
CONECT      CM     4 C   1HM  2HM  3HM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    LYM             26
HETNAM     LYM DEOXY-METHYL-LYSINE
FORMUL      LYM    C7 H16 N2 O1

RESIDUE   LYN     26
CONECT      N      3 HN   CA   HN2 
CONECT      CA     4 N    HA   CB   C   
CONECT      CB     4 CA   HB1  HB2  CG  
CONECT      CG     4 CB   HG1  HG2  CD  
CONECT      CD     4 CG   HD1  HD2  CE  
CONECT      CE     4 CD   HE1  HE2  NZ  
CONECT      NZ     4 CE   HZ1  HZ2  HZ3 
CONECT      C      3 CA   O    NT  
CONECT      O      1 C   
CONECT      NT     3 C    H1   H2  
CONECT      HN     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      H1     1 NT  
CONECT      H2     1 NT  
END
HET    LYN             26
HETNAM     LYN 2,6-DIAMINO-HEXANOIC ACID AMIDE
FORMUL      LYN    C6 H16 N3 O1 1+

RESIDUE   LYP     36
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     4 CG   CE  1HDC 2HDC 
CONECT      CE     4 CD   NZ  1HEC 2HEC 
CONECT      NZ     3 CE   CM   CCD 
CONECT      CM     4 NZ  1HMC 2HMC 3HMC 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CCA    4 CCC 1HCA 2HCA 3HCA 
CONECT      CCC    4 CCA  CCD 1HCC 2HCC 
CONECT      CCD    4 NZ   CCC 1HCD 2HCD 
CONECT      OXT    2 C    HOT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT     1HMC    1 CM  
CONECT     2HMC    1 CM  
CONECT     3HMC    1 CM  
CONECT     1HCD    1 CCD 
CONECT     2HCD    1 CCD 
xxCONECT      HOT    1 OXT 
CONECT     1HCA    1 CCA 
CONECT     2HCA    1 CCA 
CONECT     3HCA    1 CCA 
CONECT     1HCC    1 CCC 
CONECT     2HCC    1 CCC 
END
HET    LYP             36
HETNAM     LYP N~6~-METHYL-N~6~-PROPYL-L-LYSINE
FORMUL      LYP    C10 H22 N2 O2

RESIDUE   LYS     25
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     4 CE  1HZ  2HZ  3HZ  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
CONECT     3HZ     1 NZ  
xxCONECT      HXT    1 OXT 
END
HET    LYS             25
HETNAM     LYS LYSINE
FORMUL      LYS    C6 H15 N2 O2 1+

RESIDUE   LYT     16
CONECT      C1     4 C2   N   1H1  2H1  
CONECT      N      3 C1  1HN  2HN  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    LYT             16
HETNAM     LYT BUTYLAMINE
FORMUL      LYT    C4 H11 N1

RESIDUE   LYW     20
CONECT      C1     4 C2   C    N    H1  
CONECT      N      3 C1  1HN  2HN  
CONECT      C      2 C1   O   
CONECT      O      1 C   
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      H1     1 C1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    LYW             20
HETNAM     LYW 1-AMINO-1-CARBONYL PENTANE
FORMUL      LYW    C6 H12 N1 O1

RESIDUE   LYX    114
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  1H6  2H6  
CONECT      C7     4 C6   C8   C9   C10 
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    4 C7   O11  C12  H10 
CONECT      O11    2 C10  H11 
CONECT      C12    3 C10  N13  O35 
CONECT      N13    3 C12  C14  H13 
CONECT      C14    4 N13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  N17  O34 
CONECT      N17    3 C16  C18  H17 
CONECT      C18    4 N17  C19 1H18 2H18 
CONECT      C19    4 C18  S20 1H19 2H19 
CONECT      S20    2 C19  C21 
CONECT      C21    4 S20  C22  C23 1H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    3 C21  NZ   O33 
CONECT      NZ     3 C23  CE   HZ  
CONECT      CE     4 NZ   CD  1HE  2HE  
CONECT      CD     4 CE   CG  1HD  2HD  
CONECT      CG     4 CD   CB  1HG  2HG  
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      CA     4 CB   N    C    HA  
CONECT      N      3 CA   H    HN2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      O33    1 C23 
CONECT      O34    1 C16 
CONECT      O35    1 C12 
CONECT      O36    1 P4  
CONECT      O37    2 P4   H37 
CONECT      O38    2 P2   H38 
CONECT      O39    2 P2   C40 
CONECT      C40    4 O39  C41 1H40 2H40 
CONECT      C41    4 C40  C42  O61  H41 
CONECT      C42    4 C41  O43  C48  H42 
CONECT      O43    2 C42  P44 
CONECT      P44    4 O43  O45  O46  O47 
CONECT      O45    1 P44 
CONECT      O46    2 P44  H46 
CONECT      O47    2 P44  H47 
CONECT      C48    4 C42  O49  C50  H48 
CONECT      O49    2 C48  H49 
CONECT      C50    4 C48  N51  O61  H50 
CONECT      N51    3 C50  C52  C55 
CONECT      C52    3 N51  N53  H52 
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  H57 
CONECT      N58    2 C57  C59 
CONECT      C59    3 C54  N58  N60 
CONECT      N60    3 C59 1H60 2H60 
CONECT      O61    2 C41  C50 
CONECT      OXT    2 C    HXT 
CONECT     1H60    1 N60 
CONECT     2H60    1 N60 
CONECT      H57    1 C57 
CONECT      H52    1 C52 
CONECT      H50    1 C50 
CONECT      H49    1 O49 
CONECT      H48    1 C48 
CONECT      H42    1 C42 
CONECT      H41    1 C41 
xxCONECT      H47    1 O47 
xxCONECT      H46    1 O46 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
xxCONECT      H38    1 O38 
xxCONECT      H37    1 O37 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H11    1 O11 
CONECT      H10    1 C10 
CONECT      H13    1 N13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 N17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      HZ     1 NZ  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
xxCONECT      HXT    1 OXT 
END
HET    LYX            114
HETNAM     LYX N''-(2-COENZYME A)-PROPANOYL-LYSINE
FORMUL      LYX    C30 H52 N9 O19 P3 S1

RESIDUE   LYZ     25
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE   OH   HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HZ  2HZ  
CONECT      OH     2 CD   HO  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
CONECT      HO     1 OH  
xxCONECT      HXT    1 OXT 
END
HET    LYZ             25
HETNAM     LYZ 5-HYDROXYLYSINE
FORMUL      LYZ    C6 H14 N2 O3

RESIDUE   M0E    214
CONECT      ODF    2 CDG  C31 
CONECT      CDG    4 ODF  CDH  CDK  HDG 
CONECT      CDH    3 CDG  ODI  ODJ 
CONECT      ODI    1 CDH 
CONECT      ODJ    2 CDH HODJ 
CONECT      CDK    4 CDG  OBF 1HDK 2HDK 
CONECT      OBF    2 CDK  PBI 
CONECT      PBI    4 OBF  OAZ  OBB  OBG 
CONECT      OBB    2 PBI HOBB 
CONECT      OAZ    1 PBI 
CONECT      OBG    2 PBI  CAX 
CONECT      CAX    4 OBG  OBE  CAR  HAX 
CONECT      OBE    2 CAX  CAQ 
CONECT      CAQ    4 OBE  CAW  CAO  HAQ 
CONECT      CAW    3 CAQ  NAU  OBD 
CONECT      OBD    1 CAW 
CONECT      NAU    3 CAW 1HAU 2HAU 
CONECT      CAO    4 CAQ  CAS  CAP  OBA 
CONECT      OBA    2 CAO HOBA 
CONECT      CAS    4 CAO 1HAS 2HAS 3HAS 
CONECT      CAP    4 CAO  CAR  OBH  HAP 
CONECT      OBH    2 CAP  CAV 
CONECT      CAV    3 OBH  OBC  NAT 
CONECT      OBC    1 CAV 
CONECT      NAT    3 CAV 1HAT 2HAT 
CONECT      CAR    4 CAX  CAP  O1   HAR 
CONECT      O1     2 CAR  C1  
CONECT      C1     4 O1   O5   C2   H1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      N2     3 C2   CAG  HN2 
CONECT      CAG    3 N2   OAN  CAH 
CONECT      CAH    4 CAG 1HAH 2HAH 3HAH 
CONECT      OAN    1 CAG 
CONECT      O5     2 C1   C5  
CONECT      C5     4 O5   C6   C4   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   CBJ 
CONECT      CBJ    4 O6   OBS  CBK  HBJ 
CONECT      OBS    2 CBJ  CBN 
CONECT      CBN    4 OBS  CBO  CBM  HBN 
CONECT      CBO    4 CBN  OBT 1HBO 2HBO 
CONECT      OBT    2 CBO HOBT 
CONECT      CBM    4 CBN  OBR  CBL  HBM 
CONECT      OBR    2 CBM HOBR 
CONECT      CBL    4 CBM  OBQ  CBK  HBL 
CONECT      OBQ    2 CBL HOBQ 
CONECT      CBK    4 CBJ  CBL  OBP  HBK 
CONECT      OBP    2 CBK HOBP 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   CBU 
CONECT      CBU    4 O4   CBV  OCF  HBU 
CONECT      CBV    4 CBU  NCC  CBW  HBV 
CONECT      CBW    4 CBV  CBX  OCD  HBW 
CONECT      OCD    2 CBW HOCD 
CONECT      NCC    3 CBV  CCA HNCC 
CONECT      CCA    3 NCC  CCB  OCG 
CONECT      CCB    4 CCA 1HCB 2HCB 3HCB 
CONECT      OCG    1 CCA 
CONECT      OCF    2 CBU  CBY 
CONECT      CBY    4 OCF  CBZ  CBX  HBY 
CONECT      CBZ    4 CBY 1HBZ 2HBZ 3HBZ 
CONECT      CBX    4 CBW  CBY  OCE  HBX 
CONECT      OCE    2 CBX  CCH 
CONECT      CCH    4 OCE  CCI  OCP  HCH 
CONECT      OCP    2 CCH  CCL 
CONECT      CCI    4 CCH  OCN  CCJ  HCI 
CONECT      OCN    2 CCI HOCN 
CONECT      CCJ    4 CCI  OCO  CCK  HCJ 
CONECT      OCO    2 CCJ HOCO 
CONECT      CCK    4 CCJ  OCR  CCL  HCK 
CONECT      OCR    2 CCK HOCR 
CONECT      CCL    4 OCP  CCK  CCM  HCL 
CONECT      CCM    3 CCL  OCQ  NCS 
CONECT      OCQ    1 CCM 
CONECT      NCS    3 CCM  CCT HNCS 
CONECT      CCT    3 NCS  CCU  CCY 
CONECT      CCU    3 CCT  OCV  CCW 
CONECT      OCV    1 CCU 
CONECT      CCW    3 CCU  CCX  HCW 
CONECT      CCX    3 CCW  CCY  HCX 
CONECT      CCY    3 CCT  CCX  OCZ 
CONECT      OCZ    2 CCY HOCZ 
CONECT      C31    3 ODF 1H1   C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    3 C32  C34  C35 
CONECT      C34    4 C33 1H4  2H4  3H4  
CONECT      C35    4 C33 1H5  2H5   C36 
CONECT      C36    4 C35 1H36 2H36  C7  
CONECT      C7     3 C36  H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     4 C8   C10  C11  C12 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      C12    4 C9  1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    3 C14 1H15 2H15 
CONECT      C16    4 C14 1H16 2H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  C19  C20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  C24  C25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      HDG    1 CDG 
xxCONECT     HODJ    1 ODJ 
CONECT     1HDK    1 CDK 
CONECT     2HDK    1 CDK 
CONECT     HOBB    1 OBB 
CONECT      HAX    1 CAX 
CONECT      HAQ    1 CAQ 
CONECT     1HAU    1 NAU 
CONECT     2HAU    1 NAU 
CONECT     HOBA    1 OBA 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     3HAS    1 CAS 
CONECT      HAP    1 CAP 
CONECT     1HAT    1 NAT 
CONECT     2HAT    1 NAT 
CONECT      HAR    1 CAR 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      HN2    1 N2  
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     3HAH    1 CAH 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HBJ    1 CBJ 
CONECT      HBN    1 CBN 
CONECT     1HBO    1 CBO 
CONECT     2HBO    1 CBO 
CONECT     HOBT    1 OBT 
CONECT      HBM    1 CBM 
CONECT     HOBR    1 OBR 
CONECT      HBL    1 CBL 
CONECT     HOBQ    1 OBQ 
CONECT      HBK    1 CBK 
CONECT     HOBP    1 OBP 
CONECT      H4     1 C4  
CONECT      HBU    1 CBU 
CONECT      HBV    1 CBV 
CONECT      HBW    1 CBW 
CONECT     HOCD    1 OCD 
CONECT     HNCC    1 NCC 
CONECT     1HCB    1 CCB 
CONECT     2HCB    1 CCB 
CONECT     3HCB    1 CCB 
CONECT      HBY    1 CBY 
CONECT     1HBZ    1 CBZ 
CONECT     2HBZ    1 CBZ 
CONECT     3HBZ    1 CBZ 
CONECT      HBX    1 CBX 
CONECT      HCH    1 CCH 
CONECT      HCI    1 CCI 
CONECT     HOCN    1 OCN 
CONECT      HCJ    1 CCJ 
CONECT     HOCO    1 OCO 
CONECT      HCK    1 CCK 
CONECT     HOCR    1 OCR 
CONECT      HCL    1 CCL 
CONECT     HNCS    1 NCS 
CONECT      HCW    1 CCW 
CONECT      HCX    1 CCX 
CONECT     HOCZ    1 OCZ 
CONECT     1H1     1 C31 
CONECT      H32    1 C32 
CONECT     1H4     1 C34 
CONECT     2H4     1 C34 
CONECT     3H4     1 C34 
CONECT     1H5     1 C35 
CONECT     2H5     1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    M0E            214
HETSYN     M0E MOENOMYCIN
HETNAM     M0E MOENOMYCIN
FORMUL      M0E    C69 H105 N5 O34 P1

RESIDUE   M0N     32
CONECT      O      2 C9   HO  
CONECT      C9     4 O    P2   C8   P1  
CONECT      C8     4 C9   C2  1H8  2H8  
CONECT      C2     3 C8   C1   N2  
CONECT      C1     3 C2   N1   H1  
CONECT      N1     2 C1   C7  
CONECT      C7     3 N1   N2   C6  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   N2   H3  
CONECT      N2     3 C2   C7   C3  
CONECT      P1     4 C9   O3   O1   O2  
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      O1     2 P1   HO1 
CONECT      P2     4 C9   O6   O5   O4  
CONECT      O5     2 P2   HO5 
CONECT      O6     1 P2  
CONECT      O4     2 P2   HO4 
CONECT      HO     1 O   
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
xxCONECT      HO2    1 O2  
xxCONECT      HO1    1 O1  
xxCONECT      HO5    1 O5  
xxCONECT      HO4    1 O4  
END
HET    M0N             32
HETSYN     M0N MINODRONATE; 1-HYDROXY-2-(5,6,7,8-TETRAHYDROIMIDAZO[1,
HETSYN   2 M0N 2-A]PYRIDIN-3-YL)ETHANE-1,1-DIYLDIPHOSPONIC ACID; (1-
HETSYN   3 M0N HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YL-ETHYLIDENE)-1,1-
HETSYN   4 M0N BISPHOSPHONIC ACID
HETNAM     M0N (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-
HETNAM   2 M0N DIYL)BIS(PHOSPHONIC ACID)
FORMUL      M0N    C9 H12 N2 O7 P2

RESIDUE   M1A     19
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  1HN6 2HN6 
CONECT      N1     3 C6   C2   CN1 
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      CN1    4 N1  1H1  2H1  3H1  
CONECT      HN9    1 N9  
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H1     1 CN1 
CONECT     2H1     1 CN1 
CONECT     3H1     1 CN1 
CONECT      H2     1 C2  
END
HET    M1A             19
HETNAM     M1A 6-AMINO-1-METHYLPURINE
FORMUL      M1A    C6 H8 N5 1+

RESIDUE   M1C     36
CONECT      C13    4 C12  C11 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C13  C12  N10  H11 
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      C2     4 N3   C1   H2   C4  
CONECT      C1     4 C2   O8   O14  C9  
CONECT      C9     4 C1  1H9  2H9   N10 
CONECT      N10    3 C11  C9   H10 
CONECT      O8     2 C1   HO8 
CONECT      O14    2 C1   H14 
CONECT      C4     4 C2  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      HO8    1 O8  
CONECT      H14    1 O14 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 N10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H2     1 C2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    M1C             36
HETNAM     M1C (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL
FORMUL      M1C    C10 H22 N2 O2

RESIDUE   M1G     40
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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   C8A 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     2 C2   C6A 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C6A    3 N2   C7A  H6A 
CONECT      C7A    3 C6A  C8A  H7A 
CONECT      C8A    3 N1   C7A  H8A 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H3T    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      H6A    1 C6A 
CONECT      H7A    1 C7A 
CONECT      H8A    1 C8A 
END
HET    M1G             40
HETNAM     M1G 3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-
HETNAM   2 M1G 10-ONE-5'-MONOPHOSPHATE
FORMUL      M1G    C13 H14 N5 O7 P1

RESIDUE   M1L     66
CONECT      C1     4 C8   C6  1H1  2H1  
CONECT      C2     3 C3   H2   C7  
CONECT      C3     3 C2   C4   C12 
CONECT      C4     3 C3   N2   C5  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 C2   C6   C16 
CONECT      C8     4 C1   N1  1H8  2H8  
CONECT      N1     3 C8   C10  C13 
CONECT      C10    4 C5   N1  1H10 2H10 
CONECT      N2     3 C4   C11  HN2 
CONECT      C11    3 N2   C12  O1  
CONECT      O1     1 C11 
CONECT      C12    3 C3   C11  N3  
CONECT      N3     2 C12  O4  
CONECT      C13    4 N1  1H13 2H13 3H13 
CONECT      C14    3 C19  H14  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C7   C15  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C14  C18  S1  
CONECT      S1     4 C19  O2   O3   N4  
CONECT      N4     3 S1   C20  C21 
CONECT      O2     2 S1   HO2 
CONECT      O3     2 S1   HO3 
CONECT      C20    4 N4  1H20 2H20 3H20 
CONECT      C21    4 N4  1H21 2H21 3H21 
CONECT      O4     2 N3   C22 
CONECT      C22    4 O4   C25  H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  O5  
CONECT      O5     2 C24  HO5 
CONECT      C25    3 C22  O6   O7  
CONECT      O6     2 C25  HO6 
CONECT      O7     1 C25 
xxCONECT      HO6    1 O6  
CONECT      H22    1 C22 
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HO5    1 O5  
END
HET    M1L             66
HETSYN     M1L SPD 502, NS 1209
HETNAM     M1L 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-
HETNAM   2 M1L SULFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-
HETNAM   3 M1L PYRROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-
HETNAM   4 M1L HYDROXYBUTANOIC ACID
FORMUL      M1L    C24 H30 N4 O7 S1

RESIDUE   M1N     64
CONECT      O3     1 C2  
CONECT      C2     3 O3   N1   C4  
CONECT      N1     3 C2   C15  HN1 
CONECT      C15    4 N1   C22  B    H15 
CONECT      B      3 C15  O17  O16 
CONECT      O17    2 B    H17 
CONECT      O16    2 B    H16 
CONECT      C22    4 C15  C23 1H22 2H22 
CONECT      C23    4 C22  C25  C24  H23 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C4     4 C2   C5   N6   H4  
CONECT      N6     3 C4   C7   HN6 
CONECT      C7     3 N6   O8   N9  
CONECT      N9     3 C7   C10  C14 
CONECT      C14    4 N9   C13 1H14 2H14 
CONECT      C13    4 C14  O12 1H13 2H13 
CONECT      O12    2 C13  C11 
CONECT      C11    4 O12  C10 1H11 2H11 
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      O8     1 C7  
CONECT      C5     4 C4   C31 1H5  2H5  
CONECT      C31    3 C5   C32  C36 
CONECT      C36    3 C31  C35  H36 
CONECT      C35    3 C36  C34  H35 
CONECT      C34    3 C35  C33  H34 
CONECT      C33    3 C34  C40  C32 
CONECT      C40    3 C33  C39  H40 
CONECT      C39    3 C40  C38  H39 
CONECT      C38    3 C39  C37  H38 
CONECT      C37    3 C38  C32  H37 
CONECT      C32    3 C31  C33  C37 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H15    1 C15 
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      HN6    1 N6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H17    1 O17 
CONECT      H16    1 O16 
END
HET    M1N             64
HETSYN     M1N N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-
HETSYN   2 M1N LEUCINE BORONIC ACID
HETNAM     M1N (1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-
HETNAM   2 M1N NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID
FORMUL      M1N    C23 H32 N3 O5 B1

RESIDUE   M1P     29
CONECT      O6     2 C6   HO6 
CONECT      C6     4 O6   C5  1H6  2H6  
CONECT      C5     4 C6   O5   C4   H5  
CONECT      O5     2 C5   C1  
CONECT      C1     4 O5   O1   C2   H1  
CONECT      O1     2 C1   P   
CONECT      P      4 O1   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
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    M1P             29
HETNAM     M1P ALPHA-D-MANNOSE 1-PHOSPHATE
FORMUL      M1P    C6 H13 O9 P1

RESIDUE   M1S     45
CONECT      C1     3 C2   O2   O1  
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  1H8C 2H8C 
CONECT      C9     3 C8   C10  O5  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  O1  1H18 2H18 
CONECT      O2     1 C1  
CONECT      O3     2 C3   H3  
CONECT      O4     2 C5   HA  
CONECT     CL1     1 C6  
CONECT      O5     1 C9  
CONECT      O1     2 C1   C18 
CONECT      H4     1 C4  
CONECT      H3     1 O3  
CONECT      HA     1 O4  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
END
HET    M1S             45
HETNAM     M1S (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO
HETNAM   2 M1S -2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE
FORMUL      M1S    C18 H21 O5 CL1

RESIDUE   M25     30
CONECT      C1     3 S    C6   C2  
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      S      4 C1   O1   O2   N1  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1     3 S   1HN1 2HN1 
CONECT      C7     4 C4   C8  1H7  2H7  
CONECT      C8     4 C7   N2  1H8  2H8  
CONECT      N2     3 C8   C9   HN2 
CONECT      C9     3 N2   O3   C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      O3     1 C9  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN2    1 N2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    M25             30
HETNAM     M25 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
FORMUL      M25    C10 H14 N2 O3 S1

RESIDUE   M28     26
CONECT      C1     3 S    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      S      4 C1   O1   O2   N3  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N3     3 S   1HN3 2HN3 
CONECT      C7     4 C4   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   O4   O5  
CONECT      O4     1 C9  
CONECT      O5     2 C9   HO5 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT      HO5    1 O5  
END
HET    M28             26
HETSYN     M28 P-CARBOXYETHYLBENZENESULFONAMIDE
HETNAM     M28 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID
FORMUL      M28    C9 H11 N1 O4 S1

RESIDUE   M29     32
CONECT      C1     3 S    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      S      4 C1   O1   O2   N   
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N      3 S   1HN  2HN  
CONECT      C7     4 C4   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   O3   O4  
CONECT      O3     2 C9   C10 
CONECT      O4     1 C9  
CONECT      C10    4 O3   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    M29             32
HETSYN     M29 4-PROPYL BENZENESULFONAMIDE ETHYL ESTER
HETNAM     M29 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE
FORMUL      M29    C11 H15 N1 O4 S1

RESIDUE   M2C     31
CONECT      OA     2 C7   HOA 
CONECT      C7     4 OA   C9   O8   C1  
CONECT      O8     2 C7   HO8 
CONECT      C9     4 C7   C11  N10  H9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  S13 1H12 2H12 
CONECT      S13    2 C12  C14 
CONECT      C14    4 S13 1H14 2H14 3H14 
CONECT      N10    3 C9  1H10 2H10 
CONECT      C1     3 C7   C2   N6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N6   H5  
CONECT      N6     2 C1   C5  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H9     1 C9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      HOA    1 OA  
CONECT      HO8    1 O8  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
END
HET    M2C             31
HETNAM     M2C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-
HETNAM   2 M2C 1,1-DIOL
FORMUL      M2C    C10 H16 N2 O2 S1

RESIDUE   M2G     44
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   CM1  CM2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      CM1    4 N2  1HM1 2HM1 3HM1 
CONECT      CM2    4 N2  1HM2 2HM2 3HM2 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
END
HET    M2G             44
HETNAM     M2G N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      M2G    C12 H18 N5 O8 P1

RESIDUE   M2M     23
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT      O1     2 C1   C2  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   O2  1H3  2H3  
CONECT      O2     2 C3   C4  
CONECT      C4     4 O2   C5  1H4  2H4  
CONECT      C5     4 C4   O3  1H5  2H5  
CONECT      O3     2 C5   C6  
CONECT      C6     4 O3  1H6  2H6  3H6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    M2M             23
HETNAM     M2M 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE
FORMUL      M2M    C6 H14 O3

RESIDUE   M2P     36
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C4     4 C5   C3   O4   H4  
CONECT      C3     4 C4   C2   O3   H3  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O12    1 P1  
CONECT      P1     4 O12  O1   O13  O11 
CONECT      O13    2 P1   H13 
CONECT      O11    2 P1   H11 
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 C6   P6  
CONECT      P6     4 O6   O62  O63  O61 
CONECT      O62    2 P6   H62 
CONECT      O63    2 P6   H63 
CONECT      O61    1 P6  
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      H13    1 O13 
xxCONECT      H11    1 O11 
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     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      H62    1 O62 
xxCONECT      H63    1 O63 
END
HET    M2P             36
HETSYN     M2P 1,6-DI-O-PHOSPHONO-D-MANNITOL
HETNAM     M2P D-MANNITOL-1,6-DIPHOSPHATE
FORMUL      M2P    C6 H16 O12 P2

RESIDUE   M38     39
CONECT      C1     3 C2   H1   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C9  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 C6   C8   C11 
CONECT      C8     3 C7   N10  C13 
CONECT      C9     3 C5   O21  N10 
CONECT      N10    3 C8   C9   C22 
CONECT      C11    3 C7   O18  C12 
CONECT      C12    3 C11  C14  C13 
CONECT      C13    3 C8   C12  C17 
CONECT      C14    3 C12  H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C13  C16  H17 
CONECT      O18    1 C11 
CONECT      O19    1 C24 
CONECT      O20    1 C24 
CONECT      O21    1 C9  
CONECT      C22    4 N10 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C25 
CONECT      C24    3 O19  O20  C25 
CONECT      C25    4 C23  C24 1H25 2H25 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
END
HET    M38             39
HETNAM     M38 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)
HETNAM   2 M38 BUTANOATE
FORMUL      M38    C20 H14 N1 O4

RESIDUE   M3C     28
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3   H2   C10 
CONECT      C10    4 C2  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  S12 
CONECT      S12    2 C11  C13 
CONECT      C13    4 S12 1H13 2H13 3H13 
CONECT      C3     4 C2   O4   O15  C5  
CONECT      O4     2 C3   HO4 
CONECT      O15    2 C3   H15 
CONECT      C5     3 C3   N6   S9  
CONECT      N6     2 C5   C7  
CONECT      C7     3 N6   H7   C8  
CONECT      C8     3 C7   H8   S9  
CONECT      S9     2 C5   C8  
CONECT      HO4    1 O4  
CONECT      H15    1 O15 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
END
HET    M3C             28
HETNAM     M3C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)
HETNAM   2 M3C BUTANE-1,1-DIOL
FORMUL      M3C    C8 H14 N2 O2 S2

RESIDUE   M3L     34
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     4 CE   CM1  CM2  CM3 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CM1    4 NZ  1HM1 2HM1 3HM1 
CONECT      CM2    4 NZ  1HM2 2HM2 3HM2 
CONECT      CM3    4 NZ  1HM3 2HM3 3HM3 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
xxCONECT      HXT    1 OXT 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
END
HET    M3L             34
HETNAM     M3L N-TRIMETHYLLYSINE
FORMUL      M3L    C9 H21 N2 O2 1+

RESIDUE   M5M     41
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      N2*    3 C6*  C2* 2HN* 
CONECT      C6*    3 N2*  C7*  O8* 
CONECT      C7*    4 C6* 1H7* 2H7* 3H7* 
CONECT      O8*    1 C6* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     3 C6   C4   H5  
CONECT      C2*    4 N2*  C1*  C3*  H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     3H7*    1 C7* 
CONECT     2HN*    1 N2* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
xxCONECT     2HOP    1 O2P 
END
HET    M5M             41
HETNAM     M5M 2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      M5M    C11 H17 N4 O8 P1

RESIDUE   M6P     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  1H6  2H6  
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   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    M6P             29
HETNAM     M6P ALPHA-D-MANNOSE-6-PHOSPHATE
FORMUL      M6P    C6 H13 O9 P1

RESIDUE   M6T     47
CONECT      N1'    2 C2'  C6' 
CONECT      C2'    3 N1'  N3'  CM2 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 N3'  C5'  N4' 
CONECT      N4'    3 C4' 1HN4 2HN4 
CONECT      C5'    3 C4'  C6'  C7' 
CONECT      C6'    3 N1'  C5'  CM6 
CONECT      C7'    4 C5'  N3  1H7' 2H7' 
CONECT      N3     3 C7'  C2   C4  
CONECT      C2     3 N3   S1   H2  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C4   C6  
CONECT      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      CM6    4 C6' 1HM6 2HM6 3HM6 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
CONECT      O7     2 C7   PA  
CONECT      PA     4 O7   O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    1 PB  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HN4    1 N4' 
CONECT     2HN4    1 N4' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H2     1 C2  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
END
HET    M6T             47
HETNAM     M6T 6'-METHYL-THIAMIN DIPHOSPHATE
FORMUL      M6T    C13 H20 N4 O7 P2 S1

RESIDUE   M77     37
CONECT      O1     1 S1  
CONECT      S1     4 O1   N4   O2   C5  
CONECT      O2     1 S1  
CONECT      N4     3 S1   C22  C15 
CONECT      C22    4 N4   C21 1H22 2H22 
CONECT      C21    4 C22  N17 1H21 2H21 
CONECT      N17    3 C21  H17  C16 
CONECT      C16    4 N17  C20 1H16 2H16 
CONECT      C20    4 C16  C15 1H20 2H20 
CONECT      C15    4 N4   C20 1H15 2H15 
CONECT      C5     3 S1   C6   C10 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   C14  C10 
CONECT      C10    3 C5   C9   C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C14    3 C9   H14  N13 
CONECT      N13    2 C14  C12 
CONECT      C12    3 C11  N13  H12 
CONECT      H17    1 N17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
END
HET    M77             37
HETSYN     M77 (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
HETNAM     M77 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE
FORMUL      M77    C14 H17 N3 O2 S1

RESIDUE   M7G     48
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
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  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H8  2H8  
CONECT      N7     3 C8   C5   CM7 
CONECT      CM7    4 N7  1HM7 2HM7 3HM7 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     3HM7    1 CM7 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    M7G             48
HETNAM     M7G 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
FORMUL      M7G    C11 H19 N5 O11 P2

RESIDUE   M7P     33
CONECT      O10    2 P    H10 
CONECT      P      4 O10  O7   O8   O9  
CONECT      O8     1 P   
CONECT      O9     2 P    HO9 
CONECT      O7     2 P    C7  
CONECT      C7     4 O7   C6  1H7  2H7  
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      HO6    1 O6  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      H10    1 O10 
xxCONECT      HO9    1 O9  
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    M7P             33
HETNAM     M7P D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE
FORMUL      M7P    C7 H15 O10 P1

RESIDUE   M98     38
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      C1     3 F1   F2   O1  
CONECT      O1     2 C1   C2  
CONECT      C12    2 C13  C8  
CONECT      C13    2 C12  C8  
CONECT      C8     3 C12  C13  O2  
CONECT      O2     2 C8   C3  
CONECT      C2     3 O1   C7   C3  
CONECT      C3     3 O2   C2   C4  
CONECT      C4     2 C3   C5  
CONECT      C5     3 C4   C9   C6  
CONECT      C6     2 C5   C7  
CONECT      C7     2 C2   C6  
CONECT      C9     3 C5   C10  C18 
CONECT      C10    3 C9   N1   S1  
CONECT      C11    2 C14  N1  
CONECT      N1     2 C10  C11 
CONECT      S1     2 C10  C14 
CONECT      C14    3 C11  S1   C15 
CONECT      C15    4 C14  O3   C16  C17 
CONECT      O3     1 C15 
CONECT      C16    4 C15  F5   F6   F7  
CONECT      F5     1 C16 
CONECT      F6     1 C16 
CONECT      F7     1 C16 
CONECT      C17    4 C15  F8   F9   F10 
CONECT      F8     1 C17 
CONECT      F9     1 C17 
CONECT      F10    1 C17 
CONECT      C18    2 C9   C19 
CONECT      C19    3 C18  C22  C20 
CONECT      C20    2 C19  C21 
CONECT      C21    2 C20  C23 
CONECT      C22    2 C19  N2  
CONECT      C23    2 C21  N2  
CONECT      O4     1 N2  
CONECT      N2     3 C22  C23  O4  
END
HET    M98             38
HETSYN     M98 2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)
HETSYN   2 M98 PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-
HETSYN   3 M98 YL}-1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
HETNAM     M98 (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-
HETNAM   2 M98 (5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)
HETNAM   3 M98 THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE
FORMUL      M98    C23 N2 O4 F8 S1

RESIDUE   M99     38
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      C1     3 F1   F2   O1  
CONECT      O1     2 C1   C2  
CONECT      C12    2 C13  C8  
CONECT      C13    2 C12  C8  
CONECT      C8     3 C12  C13  O2  
CONECT      O2     2 C8   C3  
CONECT      C2     3 O1   C3   C7  
CONECT      C3     3 O2   C2   C4  
CONECT      C4     2 C3   C5  
CONECT      C5     3 C4   C9   C6  
CONECT      C6     2 C5   C7  
CONECT      C7     2 C2   C6  
CONECT      C9     3 C5   C10  C18 
CONECT      C10    3 C9   N1   S1  
CONECT      C11    2 C14  N1  
CONECT      N1     2 C10  C11 
CONECT      S1     2 C10  C14 
CONECT      C14    3 C11  S1   C15 
CONECT      C15    4 C14  O3   C16  C17 
CONECT      O3     1 C15 
CONECT      C16    4 C15  F5   F6   F7  
CONECT      F5     1 C16 
CONECT      F6     1 C16 
CONECT      F7     1 C16 
CONECT      C17    4 C15  F8   F9   F10 
CONECT      F8     1 C17 
CONECT      F9     1 C17 
CONECT      F10    1 C17 
CONECT      C18    2 C9   C19 
CONECT      C19    3 C18  C20  C22 
CONECT      C20    2 C19  C21 
CONECT      C21    2 C20  C23 
CONECT      C22    2 C19  N2  
CONECT      C23    2 C21  N2  
CONECT      O4     1 N2  
CONECT      N2     3 C22  C23  O4  
END
HET    M99             38
HETSYN     M99 2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)
HETSYN   2 M99 PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-
HETSYN   3 M99 YL}-1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
HETNAM     M99 (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-
HETNAM   2 M99 (5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)
HETNAM   3 M99 THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE
FORMUL      M99    C23 N2 O4 F8 S1

RESIDUE   MA0     31
CONECT      C13    3 C12 1H13 2H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C12  N10  H11 
CONECT      N10    3 C11  C9   C10 
CONECT      C9     4 N10  C1   C8   H9  
CONECT      C1     4 C9   C2  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   C8   C4  
CONECT      C8     3 C9   C3   C7  
CONECT      C7     3 C8   H7   C6  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C7   C5   O6  
CONECT      O6     2 C6   H6  
CONECT      C10    4 N10 1H10 2H10 3H10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 O6  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
END
HET    MA0             31
HETNAM     MA0 (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]
HETNAM   2 MA0 INDAN-1-AMINIUM
FORMUL      MA0    C13 H16 N1 O1

RESIDUE   MA1     24
CONECT      C1     4 C2   S1   O5   H1  
CONECT      C2     4 C1   C3   O2   H2  
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   O6  1H6  2H6  
CONECT      S1     2 C1   HS1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      S4     2 C4   HS4 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HS1    1 S1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HS4    1 S4  
CONECT      HO6    1 O6  
END
HET    MA1             24
HETNAM     MA1 1,4-DITHIO-ALPHA-D-MANNOSE
FORMUL      MA1    C6 H12 O4 S2

RESIDUE   MA2     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   S4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     4 S4  1H7  2H7  3H7  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      S4     2 C4   C7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
END
HET    MA2             27
HETNAM     MA2 4-METHYLTHIO-ALPHA-D-MANNOSE
FORMUL      MA2    C7 H14 O5 S1

RESIDUE   MA3     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   S4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     4 O1  1H7  2H7  3H7  
CONECT      O1     2 C1   C7  
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      S4     2 C4   HS4 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HS4    1 S4  
CONECT      HO6    1 O6  
END
HET    MA3             27
HETNAM     MA3 O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE
FORMUL      MA3    C7 H14 O5 S1

RESIDUE   MA4     79
CONECT      C1     4 C2   O5   O1  1H1  
CONECT      C2     4 C1   C3   O2  1H2  
CONECT      C3     4 C2   C4   O3  1H3  
CONECT      C4     4 C3   C5   O4  1H4  
CONECT      C5     4 C4   C6   O5  1H5  
CONECT      C6     4 C5   O6  1H6  2H6  
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 1H10 
CONECT      C20    4 C10  C30  O20 1H20 
CONECT      C30    4 C20  C40  O30 1H30 
CONECT      C40    4 O1   C30  C50 1H40 
CONECT      C50    4 C40  C60  O50 1H50 
CONECT      C60    4 C50  O60 1H60 2H60 
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 1H11 2H11 
CONECT      C21    4 C11  C31 1H21 2H21 
CONECT      C31    4 C21  C41 1H31 2H31 
CONECT      C41    4 C31  C51 1H41 2H41 
CONECT      C51    4 C41  C61 1H51 2H51 
CONECT      C61    4 C51  C12 1H61 2H61 
CONECT      C12    4 C61  C22  C62 1H12 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C32    4 C22  C42 1H32 2H32 
CONECT      C42    4 C32  C52 1H42 2H42 
CONECT      C52    4 C42  C62 1H52 2H52 
CONECT      C62    4 C12  C52 1H62 2H62 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     1H40    1 C40 
CONECT     1H50    1 C50 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     HO60    1 O60 
CONECT     1H30    1 C30 
CONECT     HO30    1 O30 
CONECT     1H20    1 C20 
CONECT     HO20    1 O20 
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H12    1 C12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
END
HET    MA4             79
HETNAM     MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE
FORMUL      MA4    C24 H44 O11

RESIDUE   MA5     67
CONECT      C42    4 C32  C52 1H42 2H42 
CONECT      C32    4 C42  C22 1H32 2H32 
CONECT      C22    4 C32  C12 1H22 2H22 
CONECT      C12    4 C22  C62 1H12 2H12 
CONECT      C62    4 C12  C52 1H62 2H62 
CONECT      C52    4 C42  C62  C61  H52 
CONECT      C61    4 C52  C11 1H61 2H61 
CONECT      C11    4 C61  O10 1H11 2H11 
CONECT      O10    2 C11  C10 
CONECT      C10    4 O10  C20  O50  H10 
CONECT      C20    4 C10  C30  O20  H20 
CONECT      O20    2 C20  H3  
CONECT      C30    4 C20  C40  O30  H30 
CONECT      O30    2 C30  H2  
CONECT      O50    2 C10  C50 
CONECT      C50    4 O50  C40  C60  H50 
CONECT      C60    4 C50  O60 1H60 2H60 
CONECT      O60    2 C60  H60 
CONECT      C40    4 C30  C50  O1   H40 
CONECT      O1     2 C40  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  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C4     4 C5   C3   O4   H7  
CONECT      O4     2 C4   HO4 
CONECT      C3     4 C4   C2   O3   H6  
CONECT      O3     2 C3   HO3 
CONECT      C2     4 C1   C3   O2   H4  
CONECT      O2     2 C2   HO2 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H40    1 C40 
CONECT      H30    1 C30 
CONECT      H2     1 O30 
CONECT      H20    1 C20 
CONECT      H3     1 O20 
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT      H52    1 C52 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H50    1 C50 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT      H60    1 O60 
CONECT      H4     1 C2  
CONECT      HO2    1 O2  
CONECT      H6     1 C3  
CONECT      HO3    1 O3  
CONECT      H7     1 C4  
CONECT      HO4    1 O4  
END
HET    MA5             67
HETSYN     MA5 CYCLOHEXYLETHYL-BETA-D-MALTOSIDE
HETNAM     MA5 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-
HETNAM   2 MA5 2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-
HETNAM   3 MA5 6(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL
FORMUL      MA5    C20 H36 O11

RESIDUE   MA6     43
CONECT      C2     3 N3   N1   H2  
CONECT      C4     3 C5   N9   N3  
CONECT      C5     3 C4   C6   N7  
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O3P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  N9   C2*  H1* 
CONECT      N9     3 C4   C1*  C8  
CONECT      N3     2 C2   C4  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6   C9   C10 
CONECT      C9     4 N6  1H9  2H9  3H9  
CONECT      C10    4 N6  1H10 2H10 3H10 
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 
CONECT      H2     1 C2  
xxCONECT     1HOP    1 O1P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H8     1 C8  
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
END
HET    MA6             43
HETNAM     MA6 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE
FORMUL      MA6    C12 H18 N5 O7 P1

RESIDUE   MA7     40
CONECT      C2     3 N1   N3   H2  
CONECT      C4     3 N3   C5   N9  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      C8     3 N7   N9   H8  
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N9     3 C4   C8   C1* 
CONECT      N3     2 C2   C4  
CONECT      N1     3 C2   C6   CN  
CONECT      N6     3 C6  1H6  2H6  
CONECT      N7     2 C5   C8  
CONECT      CN     4 N1  1HN  2HN  3HN  
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
xxCONECT     2HOP    1 O2P 
END
HET    MA7             40
HETNAM     MA7 1N-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      MA7    C11 H17 N5 O6 P1 1+

RESIDUE   MA8     56
CONECT      O1     2 C1   C3  
CONECT      C1     4 O1   H1   O4   C5  
CONECT      C2     4 H2   C3   O2   C6  
CONECT      C3     4 O1   C2   H3   C4  
CONECT      O2     2 C2   HA  
CONECT      O3     2 HB   C6  
CONECT      O4     2 C1   C9  
CONECT      N1     3 C13  HC   C5  
CONECT      C4     4 C3  1H4C 2H4C  O5  
CONECT      C5     4 C1   N1   H5   C6  
CONECT      C6     4 C2   O3   C5   H6  
CONECT      O5     2 C4   HD  
CONECT      C7     4 O10  H7   C8   C10 
CONECT      C8     4 C7   O9   C11  H8  
CONECT      C9     4 O4   C12  H9   C10 
CONECT      C10    4 C7   C9   O8   H10 
CONECT      O6     2 C12  HH  
CONECT      O7     2 C11  HI  
CONECT      O8     2 C10  HG  
CONECT      O9     2 C8   HF  
CONECT      C11    4 C8   O7   C12  H11 
CONECT      C12    4 C9   O6   C11  H12 
CONECT      O10    2 C7   HE  
CONECT      C13    3 N1   O11  C14 
CONECT      O11    1 C13 
CONECT      C14    4 C13  N2   C15  H14 
CONECT      N2     3 C14 1H2N 2H2N 
CONECT      C15    4 C14  S1  1H15 2H15 
CONECT      S1     1 C15 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      HA     1 O2  
CONECT      H6     1 C6  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      HB     1 O3  
CONECT      H9     1 C9  
CONECT      HC     1 N1  
CONECT      HD     1 O5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      HE     1 O10 
CONECT      HF     1 O9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      HG     1 O8  
CONECT      HH     1 O6  
CONECT      HI     1 O7  
CONECT      H14    1 C14 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    MA8             56
HETNAM     MA8 (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-
HETNAM   2 MA8 CYSTEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE
FORMUL      MA8    C15 H27 N2 O11 S1

RESIDUE   MA9     53
CONECT      C5     3 S    C32  C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C10    3 N31  C9   C11 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C17    3 C16  C18  C24 
CONECT      C21    3 C19  C23  F22 
CONECT      C24    3 C17  F25  C23 
CONECT      C26    4 C28  C16  N27  H26 
CONECT      C28    4 C26  N   1H28 2H28 
CONECT      F25    1 C24 
CONECT      C23    3 C21  C24  H23 
CONECT      F22    1 C21 
CONECT      C19    3 C21  C18  F   
CONECT      F      1 C19 
CONECT      C18    3 C17  C19  H18 
CONECT      C16    4 C15  C17  C26  H16 
CONECT      C14    4 C15  N   1H14 2H14 
CONECT      N27    3 C26 1H27 2H27 
CONECT      N      3 C28  C14  C12 
CONECT      C12    3 N    N29  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      N29    2 C12  C30 
CONECT      C30    3 N29  N31  H30 
CONECT      N31    2 C10  C30 
CONECT      C9     3 C8   C10  C32 
CONECT      C32    3 C5   C9   H32 
CONECT      S      4 C5   C    O4   O   
CONECT      O      1 S   
CONECT      O4     1 S   
CONECT      C      4 S   1H   2H   3H   
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H23    1 C23 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H27    1 N27 
CONECT     2H27    1 N27 
CONECT      H11    1 C11 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
END
HET    MA9             53
HETNAM     MA9 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}
HETNAM   2 MA9 -4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE
FORMUL      MA9    C22 H21 N4 O2 F3 S1

RESIDUE   MAA     16
CONECT      N      3 CA   CM   HN  
CONECT      CM     4 N   1HM  2HM  3HM  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    MAA             16
HETNAM     MAA N-METHYLALANINE
FORMUL      MAA    C4 H9 N1 O2

RESIDUE   MAB     45
CONECT      C1A    4 C2A  O5A  O1A  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 2H6A 1H6A 
CONECT      O2A    2 C2A 1H2O 
CONECT      O3A    2 C3A 1H3O 
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  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 2H6B 1H6B 
CONECT      O2B    2 C2B 2H2O 
CONECT      O3B    2 C3B 2H3O 
CONECT      O4B    2 C4B 1H4O 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B  H6B 
CONECT      O1A    2 C1A 1H1O 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     2H6A    1 C6A 
CONECT     1H6A    1 C6A 
CONECT     1H2O    1 O2A 
CONECT     1H3O    1 O3A 
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     2H6B    1 C6B 
CONECT     1H6B    1 C6B 
CONECT     2H2O    1 O2B 
CONECT     2H3O    1 O3B 
CONECT     1H4O    1 O4B 
CONECT      H6B    1 O6B 
CONECT     1H1O    1 O1A 
END
HET    MAB             45
HETNAM     MAB MANNOBIOSE
FORMUL      MAB    C12 H22 O11

RESIDUE   MAC      8
CONECT     HG      1 O1  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2HG    C1  
CONECT      O2     1 C1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    MAC              8
HETNAM     MAC MERCURY ACETATE ION
FORMUL      MAC    C2 H3 O2 HG1 1+

RESIDUE   MAD     40
CONECT      P      4 O1P  O2P  O5*  OXT 
CONECT      O1P    2 P    H1P 
CONECT      O2P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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     2 C6   H6  
CONECT      N1     3 C6   C2   CM1 
CONECT      CM1    4 N1  1HM1 2HM1 3HM1 
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      OXT    2 P    HXT 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      H2     1 C2  
xxCONECT      HXT    1 OXT 
xxCONECT      H1P    1 O1P 
CONECT      H6     1 N6  
END
HET    MAD             40
HETNAM     MAD 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      MAD    C11 H16 N5 O7 P1

RESIDUE   MAE     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     3 C3   O3   O4  
CONECT      O3     1 C4  
CONECT      O4     2 C4   HO4 
CONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    MAE             12
HETNAM     MAE MALEIC ACID
FORMUL      MAE    C4 H4 O4

RESIDUE   MAF     23
CONECT      C1     4 C2   O5   O1L  H1  
CONECT      C2     4 C1   F2   C3   H2  
CONECT      F2     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   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      O1L    2 C1   H1L 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HA     1 O3  
CONECT      H4     1 C4  
CONECT      HB     1 O4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT      H1L    1 O1L 
END
HET    MAF             23
HETNAM     MAF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE
FORMUL      MAF    C6 H11 O5 F1

RESIDUE   MAG     33
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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
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      CM     4 O1  1HM  2HM  3HM  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN2    1 N2  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    MAG             33
HETNAM     MAG ALPHA-METHYL-N-ACETYL-D-GLUCOSAMINE
FORMUL      MAG    C9 H17 N1 O6

RESIDUE   MAH     21
CONECT      C1     3 C2   O2   O1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C6   O7   C4  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   O3   O4  
CONECT      C6     4 C3  1H6  2H6  3H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
CONECT      O3     1 C5  
CONECT      O4     2 C5   HO4 
CONECT      O7     2 C3   HO7 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
xxCONECT      HO1    1 O1  
xxCONECT      HO4    1 O4  
CONECT      HO7    1 O7  
END
HET    MAH             21
HETNAM     MAH 3-HYDROXY-3-METHYL-GLUTARIC ACID
FORMUL      MAH    C6 H10 O5

RESIDUE   MAI     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CF   HA  
CONECT      CF     4 CA   CJ   OH   HF  
CONECT      CJ     4 CF  1HJ  2HJ  3HJ  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
CONECT      OH     2 CF   HO  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HF     1 CF  
CONECT     1HJ     1 CJ  
CONECT     2HJ     1 CJ  
CONECT     3HJ     1 CJ  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT      HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
CONECT      HO     1 OH  
END
HET    MAI             30
HETNAM     MAI DEOXO-METHYLARGININE
FORMUL      MAI    C7 H18 N4 O1

RESIDUE   MAK     10
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     3 C2   O4   O5  
CONECT      O4     1 C3  
CONECT      O5     2 C3   HO5 
CONECT      HO2    1 O2  
xxCONECT      HO5    1 O5  
END
HET    MAK             10
HETNAM     MAK ALPHA-KETOMALONIC ACID
FORMUL      MAK    C3 H2 O5

RESIDUE   MAL     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  1H6  2H6  
CONECT      O1     2 C1   C4' 
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      C1'    4 C2'  O1'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 O1   C3'  C5'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O1'    2 C1' 'HO1 
CONECT      O2'    2 C2' 'HO2 
CONECT      O3'    2 C3' 'HO3 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO1    1 O1' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO6    1 O6' 
END
HET    MAL             45
HETNAM     MAL MALTOSE
FORMUL      MAL    C12 H22 O11

RESIDUE   MAM     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  1H6  2H6  
CONECT      C7     4 O1  1H7  2H7  3H7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    MAM             27
HETNAM     MAM 1-O-METHYL-ALPHA-D-MANNOSE
FORMUL      MAM    C7 H14 O6

RESIDUE   MAN     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  1H6  2H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    MAN             24
HETNAM     MAN ALPHA-D-MANNOSE
FORMUL      MAN    C6 H12 O6

RESIDUE   MAO     45
CONECT      N      3 OA  1HN  2HN  
CONECT      OA     2 N    CB  
CONECT      CB     4 OA   CG  1HB  2HB  
CONECT      CG     4 CB   ND  1HG  2HG  
CONECT      ND     3 CG   CE   C5* 
CONECT      CE     4 ND  1HE  2HE  3HE  
CONECT      C5*    4 ND   C4* 1H5* 2H5* 
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  1HN6 2HN6 
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 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    MAO             45
HETNAM     MAO 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]
HETNAM   2 MAO ADENOSINE
FORMUL      MAO    C13 H21 N7 O4

RESIDUE   MAP     48
CONECT      PG     4 N3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  N3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      N3B    3 PG   PB  1HNB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  MG   
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     MG      1 O2A 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
CONECT     1HNB    1 N3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    MAP             48
HETNAM     MAP MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE
FORMUL      MAP    C10 H16 N6 O12 MG1 P3

RESIDUE   MAQ     22
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C9   C3  
CONECT      C9     4 C2  1H9  2H9  3H9  
CONECT      C3     3 C2   N3   C4  
CONECT      N3     3 C3   C8   H3  
CONECT      C8     3 N3   N2   N1  
CONECT      N2     3 C8  1H2  2H2  
CONECT      N1     2 C8   C7  
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 C1   C5   H6  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H3     1 N3  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
END
HET    MAQ             22
HETNAM     MAQ 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE
FORMUL      MAQ    C9 H9 N3 O1

RESIDUE   MAR     86
CONECT      C1     3 C2   C20  H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O4  
CONECT      O4     2 C4   C21 
CONECT      C5     3 C4   C6   C20 
CONECT      C6     3 C5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     3 C6   C8   C18 
CONECT      C8     3 C7   C9   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     3 C8   C10  C16 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  C1* 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C15  O12  C13 
CONECT      O12    2 C12 2HO1 
CONECT      C13    3 C12  C14  O13 
CONECT      O13    1 C13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C9   C15  C17 
CONECT      C17    3 C16  C18  O17 
CONECT      O17    2 C17 7HO1 
CONECT      C18    3 C7   C17  C19 
CONECT      C19    3 C18  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    3 C1   C5   C19 
CONECT      C21    4 O4  1H21 2H21 3H21 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N3*  H3* 
CONECT      N3*    3 C3* 1HN* 2HN* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4*  CB1 
CONECT      C5*    4 C4*  C6*  O5*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      CB1    4 O4*  CB2  OB5  HB1 
CONECT      CB2    4 CB1  CB3 1HB2 2HB2 
CONECT      CB3    4 CB2  CB4  OB3  HB3 
CONECT      OB3    2 CB3 3HOB 
CONECT      CB4    4 CB3  CB5  OB4  HB4 
CONECT      OB4    2 CB4 4HOB 
CONECT      CB5    4 CB4  CB6  OB5  HB5 
CONECT      OB5    2 CB1  CB5 
CONECT      CB6    4 CB5 1HB6 2HB6 3HB6 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO8    1 O8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     2HO1    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     7HO1    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     1HN*    1 N3* 
CONECT     2HN*    1 N3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT      HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HB3    1 CB3 
CONECT     3HOB    1 OB3 
CONECT      HB4    1 CB4 
CONECT     4HOB    1 OB4 
CONECT      HB5    1 CB5 
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT     3HB6    1 CB6 
END
HET    MAR             86
HETSYN     MAR MAR70;DAUNOMYCIN DERIVATIVE
HETNAM     MAR 4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN
FORMUL      MAR    C33 H39 N1 O13

RESIDUE   MAS     12
CONECT      S      3 N    O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N      3 S    C1   C2  
CONECT      C1     4 N   1H1  2H1  3H1  
CONECT      C2     4 N   1H2  2H2  3H2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    MAS             12
HETNAM     MAS DIMETHYLAMINOSULFONYL GROUP
FORMUL      MAS    C2 H6 N1 O2 S1

RESIDUE   MAT     32
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   N4   H4  
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      C6     4 N4   C7   C8   H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 O3  1H9  2H9  3H9  
CONECT      O1     2 C1   HO1 
CONECT      O3     2 C3   C9  
CONECT      N4     3 C4   C6   HN4 
CONECT      O5     2 C1   C5  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HO1    1 O1  
CONECT      HN4    1 N4  
END
HET    MAT             32
HETNAM     MAT 2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-
HETNAM   2 MAT THREO-PENTOPYRANOSIDE
FORMUL      MAT    C9 H19 N1 O3

RESIDUE   MAU    120
CONECT      C2     3 C3   N1   O2  
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6  5HC  
CONECT      C6     3 C5   N1  6HC  
CONECT      C7     3 C3   C8   O7  
CONECT      C8     3 C7   C9   C41 
CONECT      C20    4 C21  C19  O20 2HC0 
CONECT      C21    3 C20  C22  C44 
CONECT      C24    3 C25  C23 2HC4 
CONECT      C25    4 C24  N26 1H25 2H25 
CONECT      O4     2 C4  4HO  
CONECT      O7     1 C7  
CONECT      C9     3 C8   C10 9HC  
CONECT      C10    3 C9   C11 1HC0 
CONECT      C11    3 C10  C12 1HC1 
CONECT      C12    3 C11  C13 1HC2 
CONECT      C13    3 C12  C14 1HC3 
CONECT      C14    4 C13  C15  O18 1HC4 
CONECT      C15    4 C14  C16  O15 1HC5 
CONECT      C16    4 C15  C17  O16 1HC6 
CONECT      C17    4 C16  C19  O18 1HC7 
CONECT      C19    4 C20  C17  C42 1HC9 
CONECT      C22    3 C21  C23 2HC2 
CONECT      C23    3 C24  C22 2HC3 
CONECT      O15    2 C15 1HO5 
CONECT      N1     3 C2   C6   C40 
CONECT      C40    4 N1  1H40 2H40 3H40 
CONECT      O2     1 C2  
CONECT      C41    4 C8  1H41 2H41 3H41 
CONECT      O16    2 C16 1HO6 
CONECT      O18    2 C14  C17 
CONECT      C42    4 C19 1H42 2H42 3H42 
CONECT      O20    2 C20  C43 
CONECT      C43    4 O20 1H43 2H43 3H43 
CONECT      C44    4 C21 1H44 2H44 3H44 
CONECT      N26    3 C25  C27 2HN6 
CONECT      C27    3 N26  O27  C28 
CONECT      O27    1 C27 
CONECT      C45    4 C46  C28 1H45 2H45 
CONECT      C46    4 C45 1H46 2H46 3H46 
CONECT      C28    4 C27  C45  C29 2HC8 
CONECT      C29    4 C28  O29  C30  O34 
CONECT      O29    2 C29 2HO9 
CONECT      C30    4 C29  O30  C31  H30 
CONECT      O30    2 C30 3HO  
CONECT      C31    4 C30  O31  C32 3HC1 
CONECT      O31    2 C31 3HO1 
CONECT      C32    4 C31  C47  C48  C33 
CONECT      C47    4 C32 1H47 2H47 3H47 
CONECT      C48    4 C32 1H48 2H48 3H48 
CONECT      C33    4 C32  O34  C35 3HC3 
CONECT      O34    2 C29  C33 
CONECT      C35    3 C33  C36 3HC5 
CONECT      C36    3 C35  C37 3HC6 
CONECT      C37    3 C36  C38 3HC7 
CONECT      C38    3 C37  C39 3HC8 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT     5HC     1 C5  
CONECT     4HO     1 O4  
CONECT     6HC     1 C6  
CONECT     9HC     1 C9  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     2HC0    1 C20 
CONECT     1HC9    1 C19 
CONECT     2HC2    1 C22 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     2HC4    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     2HC3    1 C23 
CONECT     2HN6    1 N26 
CONECT     1HC0    1 C10 
CONECT     1HC1    1 C11 
CONECT     1HC2    1 C12 
CONECT     1HC3    1 C13 
CONECT     1HC4    1 C14 
CONECT     1HC5    1 C15 
CONECT     1HC6    1 C16 
CONECT     1HO5    1 O15 
CONECT     1HC7    1 C17 
CONECT     1HO6    1 O16 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     2HC8    1 C28 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     2HO9    1 O29 
CONECT     3HC1    1 C31 
CONECT     3HO1    1 O31 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     3HC3    1 C33 
CONECT     3HC5    1 C35 
CONECT     3HC6    1 C36 
CONECT     3HC7    1 C37 
CONECT     3HC8    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H30    1 C30 
CONECT     3HO     1 O30 
END
HET    MAU            120
HETSYN     MAU AURODOX; 1-METHYLMOCIMYCIN; ANTIBIOTIC X-5108;
HETSYN   2 MAU GOLDINODOX; GOLDINOMYCIN
HETNAM     MAU N-METHYL KIRROMYCIN
FORMUL      MAU    C44 H62 N2 O12

RESIDUE   MAV     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   O6A  O6B 
CONECT      O6A    1 C6  
CONECT      O6B    2 C6   HOB 
CONECT      O1     2 C1   HO1 
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  
xxCONECT      HOB    1 O6B 
END
HET    MAV             23
HETNAM     MAV D-MANNURONIC ACID
FORMUL      MAV    C6 H10 O7

RESIDUE   MAW     20
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     3 C3   C5   H4  
CONECT      C5     3 C4   O5   C6  
CONECT      O5     2 C1   C5  
CONECT      C6     3 C5   O6A  O6B 
CONECT      O6A    1 C6  
CONECT      O6B    2 C6   HOB 
CONECT      O1     2 C1   HO1 
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  
xxCONECT      HOB    1 O6B 
END
HET    MAW             20
HETNAM     MAW 4-DEOXY-D-MANNURONIC ACID
FORMUL      MAW    C6 H8 O6

RESIDUE   MAX     49
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   O25 
CONECT      C3     3 C2   C4   O24 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9   C12  H8  
CONECT      C9     4 C8   O10 1H9C 2H9C 
CONECT      O10    3 C9   C11  H10 
CONECT      C11    3 O10  C12  O13 
CONECT      C12    4 C8   C11  C14  H12 
CONECT      O13    1 C11 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    3 C14  C16  C20 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  O23 
CONECT      C19    3 C18  C20  O21 
CONECT      C20    3 C15  C19  H20 
CONECT      O21    2 C19  C22 
CONECT      C22    4 O21 1H22 2H22 3H22 
CONECT      O23    2 C18  H23 
CONECT      O24    2 C3   H24 
CONECT      O25    2 C2   C26 
CONECT      C26    4 O25 1H26 2H26 3H26 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H24    1 O24 
CONECT      H5     1 C5  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H8     1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H12    1 C12 
CONECT      H10    1 O10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT      H23    1 O23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    MAX             49
HETSYN     MAX ARTIGENIN CONGENER; DIBENZYLBUTYROLACTONE LIGNANOLIDE
HETNAM     MAX MATAIRESINOL
FORMUL      MAX    C20 H23 O6

RESIDUE   MAY     61
CONECT      O1     1 P1  
CONECT      P1     4 O1   O2   C1   F   
CONECT      O2     2 P1   CM  
CONECT      CM     4 O2  1HCM 2HCM 3HCM 
CONECT      C1     4 P1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      F      1 P1  
CONECT     1HCM    1 CM  
CONECT     2HCM    1 CM  
CONECT     3HCM    1 CM  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    MAY             61
HETSYN     MAY MAFP
HETNAM     MAY METHYL ARACHIDONYL FLUOROPHOSPHONATE
FORMUL      MAY    C21 H36 F1 O2 P1

RESIDUE   MAZ     20
CONECT      C1     3 C2   C6   HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C4   C12 
CONECT      C4     3 C3   C5   HC4 
CONECT      C6     3 C1   C5   HC6 
CONECT      C12    4 C3   O13 1H12 2H12 
CONECT      O13    2 C12  C16 
CONECT      C16    3 O13  O18  H16 
CONECT      O18    1 C16 
CONECT      N11    3 C5  1H11 2H11 
CONECT      C5     3 C4   C6   N11 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H16    1 C16 
END
HET    MAZ             20
HETSYN     MAZ META-AMINO BENZYLOCARBONYL
HETNAM     MAZ FORMIC ACID 3-AMINO-BENZYL ESTER
FORMUL      MAZ    C8 H9 N1 O2

RESIDUE   MBA     19
CONECT      N      3 C1  1HN  2HN  
CONECT      C1     4 N    C2  1H1  2H1  
CONECT      C2     4 C1   C2'  C3   H2  
CONECT      C2'    4 C2  1H2' 2H2' 3H2' 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    MBA             19
HETNAM     MBA 2-METHYLBUTYLAMINE
FORMUL      MBA    C5 H13 N1

RESIDUE   MBB     66
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   C25 
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 1H20 2H20 
CONECT      C21    4 N6   C20 1H21 2H21 
CONECT      C22    4 N6   C23 1H22 2H22 
CONECT      C23    4 N5   C22 1H23 2H23 
CONECT      C24    4 N6  1H24 2H24 3H24 
CONECT      CN1    4 N   1HN1 2HN1 3HN1 
CONECT      CN2    4 N   1HN2 2HN2 3HN2 
CONECT      C25    4 C5  1H25 2H25 3H25 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
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      H19    1 C19 
CONECT      HN4    1 N4  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1HN1    1 CN1 
CONECT     2HN1    1 CN1 
CONECT     3HN1    1 CN1 
CONECT     1HN2    1 CN2 
CONECT     2HN2    1 CN2 
CONECT     3HN2    1 CN2 
END
HET    MBB             66
HETNAM     MBB 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-
HETNAM   2 MBB PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
FORMUL      MBB    C28 H31 N7

RESIDUE   MBD     17
CONECT      CA1    3 OA1  CA2  CA6 
CONECT      OA1    2 CA1  HA1 
CONECT      CA2    3 CA1  OA2  CA3 
CONECT      OA2    2 CA2  HA2 
CONECT      CA3    3 CA2  CB3  CA4 
CONECT      CB3    4 CA3 1HB3 2HB3 3HB3 
CONECT      CA4    3 CA3  CA5  HA4 
CONECT      CA5    3 CA4  CA6  HA5 
CONECT      CA6    3 CA1  CA5  HA6 
CONECT      HA1    1 OA1 
CONECT      HA2    1 OA2 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     3HB3    1 CB3 
CONECT      HA4    1 CA4 
CONECT      HA5    1 CA5 
CONECT      HA6    1 CA6 
END
HET    MBD             17
HETSYN     MBD 3-METHYL-BENZENE-1,2-DIOL
HETNAM     MBD 3-METHYLCATECHOL
FORMUL      MBD    C7 H8 O2

RESIDUE   MBF     23
CONECT      O1     2 C1   H1  
CONECT      C1     4 O1   C2   O5   HA  
CONECT      C2     4 C1   F2   C3   H2  
CONECT      F2     1 C2  
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 C1   C5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      H1     1 O1  
CONECT      HA     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
CONECT      H4     1 C4  
CONECT      HC     1 O4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    MBF             23
HETNAM     MBF 2-DEOXY-2-FLUORO-BETA-D-MANNOSE
FORMUL      MBF    C6 H11 O5 F1

RESIDUE   MBG     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  1H6  2H6  
CONECT      C7     4 O1  1H7  2H7  3H7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    MBG             27
HETNAM     MBG METHYL-BETA-GALACTOSE
FORMUL      MBG    C7 H14 O6

RESIDUE   MBH     28
CONECT      N1     4 N2   C    C1M  CA2 
CONECT      N2     3 N1  1HN2 2HN2 
CONECT      C      4 N1   C1  1H   2H   
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      C1M    4 N1  1H1M 2H1M 3H1M 
CONECT      CA2    4 N1   CA1 1HA2 2HA2 
CONECT      CA1    3 CA2  O    HA1 
CONECT      O      1 CA1 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    1 C1M 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT      HA1    1 CA1 
END
HET    MBH             28
HETNAM     MBH 1-BENZYL-1-METHYL-1-(2-ACETYL)HYDRAZINIUM ION
FORMUL      MBH    C10 H15 N2 O1 1+

RESIDUE   MBN     15
CONECT      C      4 C1  1H   2H   3H   
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     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    MBN             15
HETNAM     MBN TOLUENE
FORMUL      MBN    C7 H8

RESIDUE   MBO     15
CONECT     HG      1 CE1 
CONECT      CE1    3HG    CE2  CE6 
CONECT      CE2    3 CE1  CE3  HE2 
CONECT      CE3    3 CE2  CE4  HE3 
CONECT      CE4    3 CE3  CE5  CZ  
CONECT      CE5    3 CE4  CE6  HE5 
CONECT      CE6    3 CE1  CE5  HE6 
CONECT      CZ     3 CE4  OZ1  OZ2 
CONECT      OZ1    1 CZ  
CONECT      OZ2    2 CZ   HZ2 
CONECT      HE2    1 CE2 
CONECT      HE3    1 CE3 
CONECT      HE5    1 CE5 
CONECT      HE6    1 CE6 
xxCONECT      HZ2    1 OZ2 
END
HET    MBO             15
HETNAM     MBO MERCURIBENZOIC ACID
FORMUL      MBO    C7 H5 O2 HG1

RESIDUE   MBP     30
CONECT      C2     3 N3   N2   N1  
CONECT      C4     3 C5   N9   N3  
CONECT      C5     3 C4   C6   N7  
CONECT      C4*    3 O4*  C2*  C60 
CONECT      O4*    1 C4* 
CONECT      C3*    4 C2* 1H3* 2H3* 3H3* 
CONECT      C2*    4 C4*  C3*  C12  H2* 
CONECT      C12    4 C2* 1H12 2H12 3H12 
CONECT      N9     2 C4   C8  
CONECT      N3     2 C2   C4  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     2 C6   C60 
CONECT      C60    4 C4*  O6  1H60 2H60 
CONECT      N7     3 C5   C8   H7  
CONECT      C8     3 N9   N7   H8  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H7     1 N7  
CONECT      H2*    1 C2* 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     3H3*    1 C3* 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H8     1 C8  
END
HET    MBP             30
HETNAM     MBP 1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-
HETNAM   2 MBP BUTANOL
FORMUL      MBP    C10 H13 N5 O2

RESIDUE   MBQ     49
CONECT      N      3 H    CA   HN  
CONECT      CA     4 N    HA   C    CB  
CONECT      CB     4 CA   HB1  HB2  CQ1 
CONECT      CQ1    3 CB   CQ6  CQ2 
CONECT      CQ2    3 CQ1  CQ3  OQ2 
CONECT      OQ2    2 CQ2  HQ2 
CONECT      CQ3    3 CQ2  CQ4  HQ3 
CONECT      CQ4    3 CQ3  CQ5  OQ4 
CONECT      OQ4    2 CQ4  HQ4 
CONECT      CQ5    3 CQ4  CQ6  NQ5 
CONECT      CQ6    3 CQ1  CQ5  HQ6 
CONECT      NQ5    3 CQ5  HQ5  CAD 
CONECT      CAD    3 NQ5  CAC  CAE 
CONECT      CAC    3 CAD  HAC  CAB 
CONECT      CAB    3 CAC  HAB  OAA 
CONECT      OAA    1 CAB 
CONECT      CAE    4 CAD 1HAE 2HAE  OAF 
CONECT      OAF    2 CAE  CAG 
CONECT      CAG    3 OAF  CAH  CAM 
CONECT      CAM    3 CAG  CAL  HAM 
CONECT      CAL    3 CAM  CAJ  HAL 
CONECT      CAJ    3 CAL  CAI  CAK 
CONECT      CAK    4 CAJ 3HAK 2HAK 1HAK 
CONECT      CAI    3 CAJ  CAH  HAI 
CONECT      CAH    3 CAG  CAI  HAH 
CONECT      C      3 CA   O1   O   
CONECT      O      1 C   
CONECT      O1     1 C   
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HQ6    1 CQ6 
CONECT      HQ5    1 NQ5 
CONECT      HAC    1 CAC 
CONECT      HAB    1 CAB 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT      HAH    1 CAH 
CONECT      HAI    1 CAI 
CONECT      HAL    1 CAL 
CONECT      HAM    1 CAM 
CONECT     3HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAK    1 CAK 
CONECT      HQ3    1 CQ3 
CONECT      HN     1 N   
CONECT      HQ4    1 OQ4 
CONECT      HQ2    1 OQ2 
END
HET    MBQ             49
HETNAM     MBQ 2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-
HETNAM   2 MBQ ENYL}AMINO)-L-TYROSINE
FORMUL      MBQ    C20 H21 N2 O6

RESIDUE   MBR      5
CONECT      C1     4BR2  BR1  BR3   H1  
CONECT     BR2     1 C1  
CONECT     BR1     1 C1  
CONECT     BR3     1 C1  
CONECT      H1     1 C1  
END
HET    MBR              5
HETNAM     MBR TRIBROMOMETHANE
FORMUL      MBR    C1 H1 BR3

RESIDUE   MBS     49
CONECT      C5     4 O6  1H5  2H5  3H5  
CONECT      O6     2 C5   C16 
CONECT      C16    4 O6   C12 1H16 2H16 
CONECT      C12    2 C16  C4  
CONECT      C4     2 C12  C3  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1   N1  1H2  
CONECT      C1     3 C2   O2   O1  
CONECT      O2     1 C1  
CONECT      O1     2 C1  1HO1 
CONECT      N1     3 C2   S11  HN1 
CONECT      S11    4 N1   O3   O4   C21 
CONECT      O3     1 S11 
CONECT      O4     1 S11 
CONECT      C21    3 S11  C22  C26 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25  C6  
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C21  C25 1H26 
CONECT      C6     3 C24  C32  C36 
CONECT      C32    3 C6   C33 1H32 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35  O5  
CONECT      C35    3 C34  C36 1H35 
CONECT      C36    3 C6   C35 1H36 
CONECT      O5     2 C34  C7  
CONECT      C7     4 O5  1H7  2H7  3H7  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HN1    1 N1  
CONECT     1H35    1 C35 
CONECT     1H33    1 C33 
CONECT     1H32    1 C32 
CONECT     1H36    1 C36 
CONECT     1H25    1 C25 
CONECT     1H23    1 C23 
CONECT     1H22    1 C22 
CONECT     1H26    1 C26 
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HO1    1 O1  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    MBS             49
HETNAM     MBS R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO
HETNAM   2 MBS -6-METHOXY-HEX-4-YNOIC ACID
FORMUL      MBS    C20 H21 N1 O6 S1

RESIDUE   MBV     81
CONECT      O1     1 C1  
CONECT      C1     3 O1   N1   C2  
CONECT      N1     3 C1   C4   HN1 
CONECT      C4     3 N1   C3   C5  
CONECT      C2     3 C1   C3   C1A 
CONECT      C3     3 C4   C2   C2A 
CONECT      C1A    4 C2  1H1A 2H1A 3H1A 
CONECT      C2A    4 C3   C3A 1H2A 2H2A 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C5   N2   C7  
CONECT      N2     2 C6   C9  
CONECT      C9     3 N2   C8   C10 
CONECT      C7     3 C6   C8   C1B 
CONECT      C8     3 C9   C7   C6B 
CONECT      C1B    4 C7   C2B 1H1B 2H1B 
CONECT      C6B    4 C8  1H6B 2H6B 3H6B 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  N3   C12 
CONECT      N3     3 C11  C14  HN3 
CONECT      C14    3 N3   C13  C15 
CONECT      C12    3 C11  C13  C6C 
CONECT      C13    3 C14  C12  C1C 
CONECT      C6C    4 C12 1H6C 2H6C 3H6C 
CONECT      C1C    4 C13  C2C 1H1C 2H1C 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  N4   C17 
CONECT      N4     3 C16  C19  HN4 
CONECT      C19    3 N4   C18  O20 
CONECT      C17    3 C16  C18  C2D 
CONECT      C18    3 C19  C17  C1D 
CONECT      C2D    4 C17  C3D 1H2D 2H2D 
CONECT      C1D    4 C18 1H1D 2H1D 3H1D 
CONECT      O20    1 C19 
CONECT      C3A    4 C2A 1H3A 2H3A 3H3A 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    3 C2B  O4B  O5B 
CONECT      O4B    2 C3B  H4B 
CONECT      O5B    1 C3B 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    3 C2C  O4C  O5C 
CONECT      O4C    2 C3C  H4C 
CONECT      O5C    1 C3C 
CONECT      C3D    4 C2D 1H3D 2H3D 3H3D 
CONECT      HN1    1 N1  
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     3H1A    1 C1A 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT      HC5    1 C5  
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     3H6B    1 C6B 
CONECT      H10    1 C10 
CONECT      HN3    1 N3  
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     3H6C    1 C6C 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT      H15    1 C15 
CONECT      HN4    1 N4  
CONECT     1H2D    1 C2D 
CONECT     2H2D    1 C2D 
CONECT     1H1D    1 C1D 
CONECT     2H1D    1 C1D 
CONECT     3H1D    1 C1D 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     3H3A    1 C3A 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
xxCONECT      H4B    1 O4B 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
xxCONECT      H4C    1 O4C 
CONECT     1H3D    1 C3D 
CONECT     2H3D    1 C3D 
CONECT     3H3D    1 C3D 
END
HET    MBV             81
HETNAM     MBV MESOBILIVERDIN IV ALPHA
FORMUL      MBV    C33 H38 N4 O6

RESIDUE   MBZ     39
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C1*    4 C2*  O4*  N1   H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 O3*  C2*  C4*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5M    4 C6  1H5M 2H5M 3H5M 
CONECT      C6     3 C5M  C7   C12 
CONECT      C7     3 C6   N7   C9  
CONECT      N7     2 C7   C8  
CONECT      C8     3 N7   N1   H8  
CONECT      N1     3 C1*  C8   C9  
CONECT      C9     3 C7   N1   C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C6   C11  H12 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
END
HET    MBZ             39
HETNAM     MBZ 1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-
HETNAM   2 MBZ MONOPHOSPHATE
FORMUL      MBZ    C13 H17 N2 O6 P1

RESIDUE   MC      39
CONECT      C51    3 C5   C81  N4  
CONECT      C5     3 C51  C6   O5  
CONECT      C6     3 C5   C7   C11 
CONECT      C7     3 C6   C8   N7  
CONECT      C8     3 C7   C81  O8  
CONECT      C81    3 C51  C8   C9  
CONECT      C9     3 C81  C91  C10 
CONECT      C91    3 C9   N4   C1  
CONECT      C11    4 C6  1H11 2H11 3H11 
CONECT      N4     3 C51  C91  C3  
CONECT      N7     3 C7  1H7  2H7  
CONECT      O5     1 C5  
CONECT      O8     1 C8  
CONECT      C10    4 C9   O10 1H10 2H10 
CONECT      O10    2 C10  C12 
CONECT      C12    3 O10  O13  N14 
CONECT      O13    1 C12 
CONECT      N14    3 C12 1H14 2H14 
CONECT      C1     4 C91  H1   C2   O0  
CONECT      C2     4 C1   H2   C3   N1  
CONECT      C3     4 N4   C2  1H3  2H3  
CONECT      N1     3 C2  1H1  2H1  
CONECT      O0     2 C1   H0  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H7     1 N7  
CONECT     2H7     1 N7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT      H0     1 O0  
END
HET    MC              39
HETSYN     MC  CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO
HETSYN   2 MC  -2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-
HETSYN   3 MC  YLMETHYL ESTER
HETNAM     MC  1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE
FORMUL      MC     C14 H16 N4 O5

RESIDUE   MC1     59
CONECT      S1     2 C2   C5  
CONECT      C2     5 S1   C3   C6   C10  H15 
CONECT      C3     4 C2   N4   C11  H14 
CONECT      N4     3 C3   C5   H13 
CONECT      C5     4 S1   N4   C9   H12 
CONECT      C6     4 C2   H16  H17  H18 
CONECT      C7     3 O8   C9   OG  
CONECT      O8     1 C7  
CONECT      C9     4 C5   C7   N14  H11 
CONECT      C10    4 C2   H19  H20  H21 
CONECT      C11    3 C3   O12  O13 
CONECT      O12    1 C11 
CONECT      O13    1 C11 
CONECT      N14    3 C9   C15  H10 
CONECT      C15    3 N14  O16  C17 
CONECT      O16    1 C15 
CONECT      C17    3 C15  C18  C22 
CONECT      C18    3 C17  C19  O25 
CONECT      C19    3 C18  C20  H6  
CONECT      C20    3 C19  C21  H5  
CONECT      C21    3 C20  C22  H4  
CONECT      C22    3 C17  C21  O23 
CONECT      O23    2 C22  C24 
CONECT      C24    4 O23  H1   H2   H3  
CONECT      O25    2 C18  C26 
CONECT      C26    4 O25  H7   H8   H9  
CONECT      N      3 CA   H25  H26 
CONECT      CA     4 N    CB   C    H24 
CONECT      CB     4 CA   OG   H22  H23 
CONECT      OG     2 C7   CB  
CONECT      C      3 CA   O    O1  
CONECT      O      1 C   
CONECT      O1     1 C   
CONECT      H1     1 C24 
CONECT      H2     1 C24 
CONECT      H3     1 C24 
CONECT      H4     1 C21 
CONECT      H5     1 C20 
CONECT      H6     1 C19 
CONECT      H7     1 C26 
CONECT      H8     1 C26 
CONECT      H9     1 C26 
CONECT      H10    1 N14 
CONECT      H11    1 C9  
CONECT      H12    1 C5  
CONECT      H13    1 N4  
CONECT      H14    1 C3  
CONECT      H15    1 C2  
CONECT      H16    1 C6  
CONECT      H17    1 C6  
CONECT      H18    1 C6  
CONECT      H19    1 C10 
CONECT      H20    1 C10 
CONECT      H21    1 C10 
CONECT      H22    1 CB  
CONECT      H23    1 CB  
CONECT      H24    1 CA  
CONECT      H25    1 N   
CONECT      H26    1 N   
END
HET    MC1             59
HETNAM     MC1 METHICILLIN ACYL-SERINE
FORMUL      MC1    C20 H26 N3 O9 S1 2-

RESIDUE   MC2     63
CONECT      O2     1 C11 
CONECT      C11    3 O2   C10  N6  
CONECT      N6     3 C11  HN6  C19 
CONECT      C19    3 N6   C17  C21 
CONECT      C21    3 C19  C20  H21 
CONECT      C20    3 C21  C25  C18 
CONECT      C25    3 C20  C24  H25 
CONECT      C24    3 C25  C23  H24 
CONECT      C23    3 C24  C22  H23 
CONECT      C18    3 C20  C16  C22 
CONECT      C22    3 C23  C18  H22 
CONECT      C17    3 C19  H17  C16 
CONECT      C16    3 C18  C17  H16 
CONECT      C10    4 C11  C12  H10  N2  
CONECT      C12    4 C10  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N3  1H14 2H14 
CONECT      N3     3 C14  C15  HN3 
CONECT      C15    3 N3   N5   N4  
CONECT      N5     2 C15  HN5 
CONECT      N4     3 C15 1HN4 2HN4 
CONECT      N2     3 C10  HN2  C2  
CONECT      C2     3 N2   O1   C1  
CONECT      O1     1 C2  
CONECT      C1     4 C2   H1   N1   C3  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C3     4 C1  1H3  2H3   C4  
CONECT      C4     3 C3   C6   C5  
CONECT      C5     3 C4   C7   H5  
CONECT      C7     3 C5   C9   H7  
CONECT      C9     3 C7   C8   H9  
CONECT      C8     3 C9   C6   H8  
CONECT      C6     3 C4   C8   H6  
CONECT      HN5    1 N5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN3    1 N3  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H10    1 C10 
CONECT      HN2    1 N2  
CONECT      H1     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      HN6    1 N6  
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H21    1 C21 
END
HET    MC2             63
HETNAM     MC2 N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE
FORMUL      MC2    C25 H30 N6 O2

RESIDUE   MC3    118
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      C4     4 O4P  C5  1H4  2H4  
CONECT      C5     4 C4   N   1H5  2H5  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
CONECT      C11    3 C12  O11  O3  
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C31    3 O2   O31  C32 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43 1H44 2H44 3H44 
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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
END
HET    MC3            118
HETNAM     MC3 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      MC3    C36 H72 N1 O8 P1

RESIDUE   MC9     70
CONECT      O2     2 C3   HO2 
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C10  H1   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 O2   C2   H3   C4  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C14  C9  
CONECT      C9     4 C8  1H9  2H9   C11 
CONECT      C10    3 C1   C5   C19 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12  C17  C14  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    3 C10 1H19 2H19 
CONECT      C20    4 C17  C22  H20  C21 
CONECT      C22    3 C20  C23  H22 
CONECT      C24    4 O3   H24  C23  C25 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C25    4 C24  H25  C27  C26 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C25  C26 1H27 2H27 
CONECT      O3     2 C24  HO3 
CONECT      C23    3 C22  C24  H23 
CONECT      HO3    1 O3  
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
END
HET    MC9             70
HETSYN     MC9 (1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-
HETSYN   2 MC9 5,7,10,22-TETRAENE-1,3,24-TRIOL; 1-ALPHA,24S-(OH)2-22-
HETSYN   3 MC9 ENE-26,27-DEHYDROVITAMIN D3
HETNAM     MC9 CALCIPOTRIOL
FORMUL      MC9    C27 H40 O3

RESIDUE   MCA     95
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  1HN6 2HN6 
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'  P3  
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  P1  
CONECT      P1     4 O5'  O11  O12  O6  
CONECT      O11    1 P1  
CONECT      O12    2 P1   HOC 
CONECT      O6     2 P1   P2  
CONECT      P2     4 O6   O21  O22  O7  
CONECT      O21    1 P2  
CONECT      O22    2 P2   HOM 
CONECT      O7     2 P2   CPB 
CONECT      CPB    4 O7   CPA 1HPB 2HPB 
CONECT      CPA    4 CPB  CP7  CP9  CP8 
CONECT      CP7    4 CPA  OP3  CP6  H7  
CONECT      CP9    4 CPA 1H9  2H9  3H9  
CONECT      CP8    4 CPA 1H8  2H8  3H8  
CONECT      OP3    2 CP7  HO3 
CONECT      CP6    3 CP7  OP2  NP2 
CONECT      OP2    1 CP6 
CONECT      NP2    3 CP6  CP5  HN2 
CONECT      CP5    4 NP2  CP4 1H5  2H5  
CONECT      CP4    4 CP5  CP3 1H4  2H4  
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2  HN1 
CONECT      CP2    4 NP1  CP1 1H2  2H2  
CONECT      CP1    4 CP2  S   1H1  2H1  
CONECT      P3     4 O3'  O31  O32  O33 
CONECT      O31    1 P3  
CONECT      O32    2 P3   HOW 
CONECT      O33    2 P3   HOX 
CONECT      S      2 CP1  CS1 
CONECT      CS1    3 S    OS1  CS2 
CONECT      OS1    1 CS1 
CONECT      CS2    4 CS1  CS3  CS4  HS2 
CONECT      CS3    4 CS2 1H3  2H3  3H3  
CONECT      CS4    3 CS2  OS4  OS5 
CONECT      OS4    2 CS4  HO4 
CONECT      OS5    1 CS4 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     'HO2    1 O2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      HOC    1 O12 
xxCONECT      HOM    1 O22 
CONECT     1HPB    1 CPB 
CONECT     2HPB    1 CPB 
CONECT      H7     1 CP7 
CONECT     1H9     1 CP9 
CONECT     2H9     1 CP9 
CONECT     3H9     1 CP9 
CONECT     1H8     1 CP8 
CONECT     2H8     1 CP8 
CONECT     3H8     1 CP8 
CONECT      HO3    1 OP3 
CONECT      HN2    1 NP2 
CONECT     1H5     1 CP5 
CONECT     2H5     1 CP5 
CONECT     1H4     1 CP4 
CONECT     2H4     1 CP4 
CONECT      HN1    1 NP1 
CONECT     1H2     1 CP2 
CONECT     2H2     1 CP2 
CONECT     1H1     1 CP1 
CONECT     2H1     1 CP1 
xxCONECT      HOW    1 O32 
xxCONECT      HOX    1 O33 
CONECT      HS2    1 CS2 
CONECT     1H3     1 CS3 
CONECT     2H3     1 CS3 
CONECT     3H3     1 CS3 
xxCONECT      HO4    1 OS4 
END
HET    MCA             95
HETNAM     MCA METHYLMALONYL-COENZYME A
FORMUL      MCA    C25 H40 N7 O19 P3 S1

RESIDUE   MCB      5
CONECT      CA     3 HA1  HA2  C   
CONECT      C      2 CA   O   
CONECT      O      1 C   
CONECT      HA1    1 CA  
CONECT      HA2    1 CA  
END
HET    MCB              5
HETNAM     MCB METHYLENE CARBONYL GROUP
FORMUL      MCB    C2 H2 O1

RESIDUE   MCD     97
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  1HN6 2HN6 
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'  P3  
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
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 1HPB 2HPB 
CONECT      CPA    4 CPB  CP7  CP9  CP8 
CONECT      CP7    4 CPA  OP3  CP6  HP7 
CONECT      CP9    4 CPA 1HP9 2HP9 3HP9 
CONECT      CP8    4 CPA 1HP8 2HP8 3HP8 
CONECT      OP3    2 CP7 3HOP 
CONECT      CP6    3 CP7  OP2  NP2 
CONECT      OP2    1 CP6 
CONECT      NP2    3 CP6  CP5 2HNP 
CONECT      CP5    4 NP2  CP4 1HP5 2HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2 1HNP 
CONECT      CP2    4 NP1  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  CPS 1HP1 2HP1 
CONECT      P3     4 O3'  O31  O32  O33 
CONECT      O31    1 P3  
CONECT      O32    2 P3   H32 
CONECT      O33    2 P3   H33 
CONECT      CPS    4 CP1  CS1 1HPS 2HPS 
CONECT      CS1    3 CPS  OS1  CS2 
CONECT      OS1    1 CS1 
CONECT      CS2    4 CS1  CS3  CS4  HS2 
CONECT      CS3    4 CS2 1HS3 2HS3 3HS3 
CONECT      CS4    3 CS2  OS4  OS5 
CONECT      OS4    1 CS4 
CONECT      OS5    2 CS4 5HOS 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     'HO2    1 O2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      H12    1 O12 
xxCONECT      H22    1 O22 
CONECT     1HPB    1 CPB 
CONECT     2HPB    1 CPB 
CONECT      HP7    1 CP7 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     3HP9    1 CP9 
CONECT     1HP8    1 CP8 
CONECT     2HP8    1 CP8 
CONECT     3HP8    1 CP8 
CONECT     3HOP    1 OP3 
CONECT     2HNP    1 NP2 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT     1HNP    1 NP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
xxCONECT      H32    1 O32 
xxCONECT      H33    1 O33 
CONECT     1HPS    1 CPS 
CONECT     2HPS    1 CPS 
CONECT      HS2    1 CS2 
CONECT     1HS3    1 CS3 
CONECT     2HS3    1 CS3 
CONECT     3HS3    1 CS3 
CONECT     5HOS    1 OS5 
END
HET    MCD             97
HETNAM     MCD METHYLMALONYL(CARBADETHIA)-COENZYME A
FORMUL      MCD    C26 H42 N7 O19 P3

RESIDUE   MCE      7
CONECT      C1     3 C2  1H1  2H1  
CONECT      C2     4 C1  CL   1H2  2H2  
CONECT     CL      1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    MCE              7
HETNAM     MCE CHLOROETHYL GROUP
FORMUL      MCE    C2 H4 CL1

RESIDUE   MCG     26
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   CM  
CONECT      C      3 CA   O    OT  
CONECT      CB     3 CA   CG1  CG2 
CONECT      CG1    3 CB   CD1  HG1 
CONECT      CG2    3 CB   CD2  HG2 
CONECT      CD1    3 CG1  CE   HD1 
CONECT      CD2    3 CG2  CE   HD2 
CONECT      CE     3 CD1  CD2  CZ  
CONECT      CZ     3 CE   OH2  OH1 
CONECT      OH2    2 CZ   HO2 
CONECT      OH1    1 CZ  
CONECT      O      1 C   
CONECT      OT     2 C    HT  
CONECT      CM     4 CA  1HM  2HM  3HM  
xxCONECT      HT     1 OT  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
xxCONECT      HO2    1 OH2 
END
HET    MCG             26
HETSYN     MCG 4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID
HETNAM     MCG (S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE
FORMUL      MCG    C10 H11 N1 O4

RESIDUE   MCI     48
CONECT      C2     3 C1   C3   C12 
CONECT      C1     3 C2   C6  1H1  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      C12    4 C2   C13 1H12 2H12 
CONECT      C13    4 C12  C16 1H13 2H13 
CONECT      C16    4 C13  C19  C23 1H16 
CONECT      C19    4 C16  S20 1H19 2H19 
CONECT      S20    2 C19  HS  
CONECT      C23    3 C16  O25  N26 
CONECT      O25    1 C23 
CONECT      N26    2 C23  C27 
CONECT      C27    3 N26  C28  C31 
CONECT      C28    3 C27  O29  O30 
CONECT      O29    1 C28 
CONECT      O30    2 C28  H30 
CONECT      C31    3 C27  C33  S36 
CONECT      C33    3 C31  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C34  S36  C37 
CONECT      S36    2 C31  C35 
CONECT      C37    4 C35  N38 1H37 2H37 
CONECT      N38    3 C37  C41  N44 
CONECT      C41    3 N38  N42 1H41 
CONECT      N42    2 C41  N43 
CONECT      N43    2 N42  N44 
CONECT      N44    2 N38  N43 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H1     1 C1  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HS     1 S20 
xxCONECT      H30    1 O30 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H41    1 C41 
END
HET    MCI             48
HETSYN     MCI MERCAPTOCARBOXYLATE INHIBITOR
HETNAM     MCI (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-
HETNAM   2 MCI 1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID
FORMUL      MCI    C19 H19 N5 O3 S2

RESIDUE   MCL     33
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE   CX1  HNZ 
CONECT      CX1    4 NZ   C1   CX2  HX1 
CONECT      C1     4 CX1 1H1  2H1  3H1  
CONECT      CX2    3 CX1  O1   O2  
CONECT      O1     2 CX2  HO1 
CONECT      O2     1 CX2 
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HNZ    1 NZ  
CONECT      HX1    1 CX1 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
xxCONECT      HO1    1 O1  
END
HET    MCL             33
HETNAM     MCL NZ-(1-CARBOXYETHYL)-LYSINE
FORMUL      MCL    C9 H18 N2 O4

RESIDUE   MCM     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     3 N    C2   C9  
CONECT      C2     3 CA   C3   H2  
CONECT      C3     3 C2   C7   O1  
CONECT      C4     3 C5   O1   O2  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   C10 
CONECT      C7     3 C3   C6   C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 CA   C8   H9  
CONECT      C10    4 C6  1H10 2H10 3H10 
CONECT      O1     2 C3   C4  
CONECT      O2     1 C4  
CONECT      H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H2     1 C2  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    MCM             22
HETSYN     MCM 7-AMINO-4-METHYLCOUMARIN
HETNAM     MCM 7-AMINO-4-METHYL-CHROMEN-2-ONE
FORMUL      MCM    C10 H9 N1 O2

RESIDUE   MCN     66
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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C10 
CONECT      C10    4 O3B  C9' 1H10 2H10 
CONECT      C9'    4 C10  C8'  O9'  H9' 
CONECT      C8'    3 C9'  C7'  S8' 
CONECT      S8'    2 C8'  HS8 
CONECT      C7'    3 C8'  C6'  S7' 
CONECT      S7'    2 C7'  HS7 
CONECT      C6'    3 C7'  C7   N5' 
CONECT      C7     3 C6'  O9'  N8' 
CONECT      O9'    2 C9'  C7  
CONECT      N5'    2 C6'  C4A 
CONECT      C4A    3 N5'  C4'  C4B 
CONECT      N8'    2 C7   C4B 
CONECT      C4B    3 C4A  N8'  N1' 
CONECT      N1'    2 C4B  C2' 
CONECT      C2'    3 N1'  N3'  N2' 
CONECT      N2'    3 C2' 1HN2 2HN2 
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 C4A  N3'  O4' 
CONECT      O4'    2 C4'  HO4 
CONECT     1HN4    1 N4  
CONECT     2HN4    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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9'    1 C9' 
CONECT      HS8    1 S8' 
CONECT      HS7    1 S7' 
CONECT     1HN2    1 N2' 
CONECT     2HN2    1 N2' 
CONECT      HO4    1 O4' 
END
HET    MCN             66
HETNAM     MCN PTERIN CYTOSINE DINUCLEOTIDE
FORMUL      MCN    C19 H22 N8 O13 P2 S2

RESIDUE   MCO     29
CONECT      O2     1 C9  
CONECT      C9     3 O2   O3   C8  
CONECT      O3     2 C9  1HO3 
CONECT      C8     4 C9   C7   N   1HC8 
CONECT      C7     4 C8   C6  1HC7 2HC7 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      C5     4 C6   N   1HC5 2HC5 
CONECT      N      3 C8   C5   C4  
CONECT      C4     3 N    O1   C2  
CONECT      O1     1 C4  
CONECT      C2     4 C4   C3   C1  1HC2 
CONECT      C3     4 C2  1HC3 2HC3 3HC3 
CONECT      C1     4 C2   S   1HC1 2HC1 
CONECT      S      2 C1  1HS  
CONECT     1HO3    1 O3  
CONECT     1HC8    1 C8  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     3HC3    1 C3  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HS     1 S   
END
HET    MCO             29
HETNAM     MCO 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-
HETNAM   2 MCO CARBOXYLIC ACID
FORMUL      MCO    C9 H15 N1 O3 S1

RESIDUE   MCP     23
CONECT      N      3 C1   C5   HN  
CONECT      C1     4 N    C2   C6   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C7   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 N    C4  1H5  2H5  
CONECT      C6     3 C1   O1   O2  
CONECT      O1     1 C6  
CONECT      O2     2 C6   HO2 
CONECT      C7     4 C3  1H7  2H7  3H7  
CONECT      HN     1 N   
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HO2    1 O2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    MCP             23
HETNAM     MCP 2-CARBOXY-4-METHYLPIPERIDINE
FORMUL      MCP    C7 H13 N1 O2

RESIDUE   MCR      9
CONECT      O1     2 HO1  C1  
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     4 C1  1H2  2H2   S2  
CONECT      S2     2 C2   HS2 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HS2    1 S2  
END
HET    MCR              9
HETSYN     MCR MERCAPTOACETIC ACID
HETNAM     MCR SULFANYLACETIC ACID
FORMUL      MCR    C2 H4 O2 S1

RESIDUE   MCS     22
CONECT      O      1 C   
CONECT      C      3 O    CA   OXT 
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   SAI 1HBC 2HBC 
CONECT      SAI    2 CB   CAK 
CONECT      CAK    3 SAI  OAC  CAG 
CONECT      OAC    1 CAK 
CONECT      CAG    4 CAK  CAJ 1HAG 2HAG 
CONECT      CAJ    3 CAG  OAE  OAB 
CONECT      OAE    2 CAJ  HAE 
CONECT      OAB    1 CAJ 
CONECT      OXT    2 C    HOT 
CONECT      HA     1 CA  
CONECT      HOT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
xxCONECT      HAE    1 OAE 
END
HET    MCS             22
HETNAM     MCS MALONYL CYSTEINE
FORMUL      MCS    C6 H9 N1 O5 S1

RESIDUE   MCT     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      4 C1  1H   2H   3H   
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
END
HET    MCT             17
HETSYN     MCT 4-METHYL-1,2-BENZENEDIOL
HETNAM     MCT 4-METHYLCATECHOL
FORMUL      MCT    C7 H8 O2

RESIDUE   MCY     32
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   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      C5A    4 C5  1H5A 2H5A 3H5A 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
END
HET    MCY             32
HETNAM     MCY 5-METHYL-2'-DEOXYCYTIDINE
FORMUL      MCY    C10 H15 N3 O4

RESIDUE   MD1     73
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O3B    2 PB   PA  
CONECT      O1B    2 PB   H1B 
CONECT      O2B    1 PB  
CONECT      O3A    2 PB   C10 
CONECT      C10    4 O3A  C11 1H10 2H10 
CONECT      C11    4 C10  C12  O11  H11 
CONECT      O11    2 C11  H1  
CONECT      C12    3 C11  C13  S12 
CONECT      S12    2 C12  H12 
CONECT      C13    3 C12  C14  S13 
CONECT      S13    2 C13  H13 
CONECT      C14    4 C13  N15  C7   H14 
CONECT      N15    3 C14  C16  H15 
CONECT      C16    3 N15  C15  C20 
CONECT      C15    3 C16  N17  O14 
CONECT      O14    1 C15 
CONECT      N17    3 C15  C17  H17 
CONECT      C17    3 N17  N16  N18 
CONECT      N16    3 C17 1H16 2H16 
CONECT      N18    2 C17  C20 
CONECT      C20    3 C16  N18  N8  
CONECT      N8     2 C20  C7  
CONECT      C7     3 C14  N8   H7  
CONECT      PA     4 O3B  O1A  O2A  O5* 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   C6   HN1 
CONECT      C6     3 N1   C5   O6  
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*  H2  
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3  
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT      H17    1 N17 
CONECT      H15    1 N15 
CONECT      H14    1 C14 
CONECT      H7     1 C7  
CONECT      H13    1 S13 
CONECT      H12    1 S12 
CONECT      H11    1 C11 
CONECT      H1     1 O11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      H1B    1 O1B 
xxCONECT      H1A    1 O1A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    MD1             73
HETNAM     MD1 PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-
HETNAM   2 MD1 PTERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL
HETNAM   3 MD1 ESTER GUANYLATE ESTER
FORMUL      MD1    C20 H26 N10 O13 P2 S2

RESIDUE   MD2     34
CONECT      C1     3 C2  1HC1 2HC1 
CONECT      C6     4 C7   N5  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C11    4 C12  N10 1H11 2H11 
CONECT      C12    3 C11  C13 HC12 
CONECT      C2     2 C1   C3  
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     4 C3   N5  1HC4 2HC4 
CONECT      N5     3 C6   C4   HN5 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8   N10 1HC9 2HC9 
CONECT      N10    3 C11  C9  HN10 
CONECT      C13    2 C12  C14 
CONECT      C14    3 C13 1H14 2H14 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HN5    1 N5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     HN10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     HC12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    MD2             34
HETSYN     MD2 MDL72527
HETNAM     MD2 N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE
FORMUL      MD2    C12 H20 N2

RESIDUE   MDA     25
CONECT      C1     4 C2   O5   O1   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   C3' 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C3'    4 C3  1H3' 2H3' 3H3' 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    MDA             25
HETNAM     MDA 2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOSIDE
FORMUL      MDA    C7 H14 O4

RESIDUE   MDC     49
CONECT      C1     4 C2   C5  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   O3   N4  
CONECT      O3     1 C3  
CONECT      N4     3 C3   C5   C6  
CONECT      C5     3 C1   N4   O5  
CONECT      O5     1 C5  
CONECT      C6     3 N4   C7   H6  
CONECT      C7     3 C6   N8   H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   O9   C13 
CONECT      O9     1 C9  
CONECT      O11    2 C12  C28 
CONECT      C12    3 O11  O12  C13 
CONECT      O12    1 C12 
CONECT      C13    3 C9   C12  C14 
CONECT      C14    3 C13  C24  H14 
CONECT      C24    3 C14  C28  C15 
CONECT      C28    3 O11  C24  C18 
CONECT      C15    3 C24  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  N17  C18 
CONECT      N17    3 C17  C19  C21 
CONECT      C18    3 C28  C17  H18 
CONECT      C19    4 N17  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 N17  C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HN8    1 N8  
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    MDC             49
HETNAM     MDC N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-
HETNAM   2 MDC CARBOXAMIDE
FORMUL      MDC    C20 H21 N3 O5

RESIDUE   MDD      9
CONECT      OA4    1 CA5 
CONECT      CA5    3 OA4  CA6  HA5 
CONECT      CA6    4 CA5  CA7 1HA6 2HA6 
CONECT      CA7    3 CA6  OA8  HA7 
CONECT      OA8    1 CA7 
CONECT      HA5    1 CA5 
CONECT     1HA6    1 CA6 
CONECT     2HA6    1 CA6 
CONECT      HA7    1 CA7 
END
HET    MDD              9
HETNAM     MDD MALONALDEHYDE
FORMUL      MDD    C3 H4 O2

RESIDUE   MDE    118
CONECT     AP1     4AO3  AO1  AO2  AO5* 
CONECT     AO1     1AP1  
CONECT     AO2     2AP1   HO2 
CONECT     AO5*    2AP1  AC5* 
CONECT     AC5*    4AO5* AC4* 1H5* 2H5* 
CONECT     AC4*    4AC5* AO4* AC3*  H4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC1*    4AO4* AC2* AN9   H1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC4     3AN9  AN3  AC5  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3  AN1   H4  
CONECT     AN1     2AC2  AC6  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AN7     3AC5  AC8   HN7 
CONECT     AC8     3AN9  AN7   H8  
CONECT     AC2*    4AC1* AO2* AC3*  H1  
CONECT     AO2*    2AC2*  H2  
CONECT     AC3*    4AC4* AC2* AO3*  H3  
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7* AO8* AO9* 
CONECT     AO7*    2AP3*  H7* 
CONECT     AO8*    2AP3*  H8* 
CONECT     AO9*    1AP3* 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO6  AO4  AO5  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2   HO5 
CONECT     AO6     2AP2  PC12 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC11    4PC12 PC10 PC13 PC14 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    3PC11 PC9  PO10 
CONECT     PO10    1PC10 
CONECT     PC9     4PC10 PN8  PO9   H9  
CONECT     PO9     2PC9   HO9 
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C1* 
CONECT      C1*    3PS1   C2*  O1* 
CONECT      O1*    1 C1* 
CONECT      C2*    3 C1*  C3*  H2* 
CONECT      C3*    3 C2*  C4*  H3* 
CONECT      C4*    4 C3*  C5* 1H4* 2H4* 
CONECT      C5*    4 C4*  C6*  SG   H5* 
CONECT      SG     2 C5*  CB  
CONECT      CB     4 SG   CB1 1HB  2HB  
CONECT      CB1    3 CB   OB1  HB1 
CONECT      OB1    1 CB1 
CONECT      C6*    4 C5*  C7* 1H6* 2H6* 
CONECT      C7*    4 C6*  C8* 1H7* 2H7* 
CONECT      C8*    4 C7*  C9* 1H8* 2H8* 
CONECT      C9*    4 C8*  C10 1H9* 2H9* 
CONECT      C10    4 C9* 1H10 2H10 3H10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H5*    1 C5* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT      HN4    1PN4  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT      HN8    1PN8  
CONECT      H9     1PC9  
CONECT      HO9    1PO9  
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
xxCONECT      HO5    1AO5  
xxCONECT      HO2    1AO2  
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H1     1AC2* 
CONECT      H2     1AO2* 
CONECT      H3     1AC3* 
xxCONECT      H7*    1AO7* 
xxCONECT      H8*    1AO8* 
CONECT      H8     1AC8  
CONECT      HN7    1AN7  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H4     1AC2  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HB1    1 CB1 
END
HET    MDE            118
HETNAM     MDE 5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A
FORMUL      MDE    C33 H55 N7 O18 P3 S2

RESIDUE   MDG     48
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H8  2H8  
CONECT      N7     3 C8   C5   CM7 
CONECT      CM7    4 N7  1HM7 2HM7 3HM7 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
xxCONECT     2HOA    1 O2A 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     3HM7    1 CM7 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    MDG             48
HETNAM     MDG 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
FORMUL      MDG    C11 H19 N5 O11 P2

RESIDUE   MDH     17
CONECT      N      3 CA   CM   HN  
CONECT      CM     4 N   1HM  2HM  3HM  
CONECT      CA     3 N    CB   C   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     3 CA   CG   HB  
CONECT      CG     4 CB  1HG  2HG  3HG  
CONECT      HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
xxCONECT      HXT    1 OXT 
CONECT      HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
END
HET    MDH             17
HETNAM     MDH N-METHYLDEHYDROBUTYRINE
FORMUL      MDH    C5 H9 N1 O2

RESIDUE   MDL     69
CONECT      C1     4 N2  1H1  2H1  3H1  
CONECT      N2     3 C1   C6   HN2 
CONECT      C6     4 N2   C7   C55  H6  
CONECT      C7     3 C6   N8   O9  
CONECT      N8     3 C7   C11  C18 
CONECT      O9     1 C7  
CONECT      C11    4 N8   C12 1H11 2H11 
CONECT      C12    4 C11  C15 1H12 2H12 
CONECT      C15    4 C12  C18 1H15 2H15 
CONECT      C18    4 N8   C15  C21  H18 
CONECT      C21    3 C18  N23  O24 
CONECT      N23    3 C21  C25  HN3 
CONECT      O24    1 C21 
CONECT      C25    4 N23  C26  C44  H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    3 C26  C30  C31 
CONECT      C30    3 C27  N33  H30 
CONECT      C31    3 C27  C32  C37 
CONECT      C32    3 C31  N33  C34 
CONECT      N33    3 C30  C32 3HN3 
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      C44    3 C25  C47  O46 
CONECT      O46    1 C44 
CONECT      C47    4 C44  C50  F48  F49 
CONECT      F48    1 C47 
CONECT      F49    1 C47 
CONECT      C50    4 C47  F51  F52  F53 
CONECT      F51    1 C50 
CONECT      F52    1 C50 
CONECT      F53    1 C50 
CONECT      C55    4 C6   C57 1H55 2H55 
CONECT      C57    3 C55  C60  C64 
CONECT      C60    3 C57  C61  H60 
CONECT      C61    3 C60  C62  H61 
CONECT      C62    3 C61  C63  H62 
CONECT      C63    3 C62  C64  H63 
CONECT      C64    3 C57  C63  H64 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HN2    1 N2  
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H18    1 C18 
CONECT      HN3    1 N23 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H30    1 C30 
CONECT     3HN3    1 N33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT      H60    1 C60 
CONECT      H61    1 C61 
CONECT      H62    1 C62 
CONECT      H63    1 C63 
CONECT      H64    1 C64 
END
HET    MDL             69
HETNAM     MDL [DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-
HETNAM   2 MDL PENTAFLUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE
FORMUL      MDL    C28 H29 N4 O3 F5

RESIDUE   MDM     48
CONECT      C1     4 O3'  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  1H6  2H6  
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      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' 1H6' 2H6' 
CONECT      C7'    4 O1' 1H7' 2H7' 3H7' 
CONECT      O1'    2 C1'  C7' 
CONECT      O2'    2 C2' 'HO2 
CONECT      O3'    2 C1   C3' 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    1 C7' 
CONECT     'HO2    1 O2' 
CONECT     'HO4    1 O4' 
CONECT     'HO6    1 O6' 
END
HET    MDM             48
HETNAM     MDM METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-MANNOSE
FORMUL      MDM    C13 H24 O11

RESIDUE   MDN     15
CONECT      O3     2 P1  3HO  
CONECT      P1     4 O3   O1   O2   C4  
CONECT      O1     1 P1  
CONECT      O2     2 P1  2HO  
CONECT      C4     4 P1   P5  1H4  2H4  
CONECT      P5     4 C4   O6   O7   O8  
CONECT      O6     1 P5  
CONECT      O7     2 P5  7HO  
CONECT      O8     2 P5  8HO  
xxCONECT     2HO     1 O2  
xxCONECT     3HO     1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT     7HO     1 O7  
xxCONECT     8HO     1 O8  
END
HET    MDN             15
HETNAM     MDN METHYLENEDIPHOSPHONIC ACID
FORMUL      MDN    C1 H6 O6 P2

RESIDUE   MDO     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C1   CB   HCA 
CONECT      C1     3 CA   N2   N3  
CONECT      CB     4 CA  1HC  2HC  3HC  
CONECT      N2     2 C1   CA2 
CONECT      CA2    3 N2   C2   CB2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     2 C2   HO2 
CONECT      CB2    4 CA2 1HB2 2HB2 3HB2 
CONECT      N3     3 C1   C2   CA3 
CONECT      CA3    4 N3   C   1HA3 2HA3 
CONECT      C      3 CA3  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HCA    1 CA  
CONECT     1HC     1 CB  
CONECT     2HC     1 CB  
CONECT     3HC     1 CB  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HXT    1 OXT 
CONECT      HO2    1 O2  
END
HET    MDO             27
HETSYN     MDO 4-METHYLIDENE-5-ONE; PEPTIDE DERIVED CHROMOPHORE
HETNAM     MDO {2-[(1S)-1-AMINOETHYL]-5-HYDROXY-4-METHYL-1H-IMIDAZOL-
HETNAM   2 MDO 1-YL}ACETIC ACID
FORMUL      MDO    C8 H13 N3 O3

RESIDUE   MDP     40
CONECT      C1     4 C2   O1   O5   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   N2   H2  
CONECT      N2     3 C2   C10  C11 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   C7  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 O3   C8   C9   H7  
CONECT      C8     3 C7   O8   O9  
CONECT      O8     1 C8  
CONECT      O9     2 C8   HO9 
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    3 N2   O10  O11 
CONECT      O10    1 C10 
CONECT      O11    2 C10  H11 
CONECT      C11    4 N2  1H11 2H11 3H11 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H7     1 C7  
xxCONECT      HO9    1 O9  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H11    1 O11 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    MDP             40
HETNAM     MDP N-CARBOXY-N-METHYL-MURAMIC ACID
FORMUL      MDP    C11 H19 N1 O9

RESIDUE   MDR     32
CONECT      C6'    4 C6  1H6' 2H6' 3H6' 
CONECT      C6     3 C6'  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   C2'  O4'  H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  O3'  C4'  H3' 
CONECT      O3'    2 C3'  H1  
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  H5' 
CONECT      O4'    2 C1'  C4' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    1 C6' 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H1     1 O3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H5'    1 O5' 
END
HET    MDR             32
HETNAM     MDR 9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE
FORMUL      MDR    C11 H14 N4 O3

RESIDUE   MDW     48
CONECT      C3     3 C4  8H2   C2  
CONECT      C2     3 C3   O1   C7  
CONECT      O1     2 C2  7H2  
CONECT      C7     3 C2   O12  C6  
CONECT      O12    2 C7   C13 
CONECT      C13    4 O12 5H3  6H3  7H3  
CONECT      C6     3 C7  9H2   C5  
CONECT      C5     3 C6   C8   C4  
CONECT      C8     4 C5   C14 0H3   N9  
CONECT      C14    3 C8   N16  O15 
CONECT      O15    1 C14 
CONECT      N16    3 C14  O17 8H3  
CONECT      O17    2 N16 9H3  
CONECT      C4     3 C3   C5   C10 
CONECT      C10    4 C4   C11 1H3  2H3  
CONECT      C11    4 C10  N9  3H3  4H3  
CONECT      N9     3 C8   C11  S18 
CONECT      S18    4 N9   O40  O41  C19 
CONECT      O40    1 S18 
CONECT      O41    1 S18 
CONECT      C19    3 S18  C24  C20 
CONECT      C20    3 C19  C21 8H4  
CONECT      C21    3 C20  C22 2H4  
CONECT      C22    3 C21  C23  O25 
CONECT      O25    2 C22  C26 
CONECT      C26    4 O25 5H4  6H4  7H4  
CONECT      C23    3 C22  C24 3H4  
CONECT      C24    3 C19  C23 4H4  
CONECT     9H3     1 O17 
CONECT     8H3     1 N16 
CONECT     0H3     1 C8  
CONECT     3H3     1 C11 
CONECT     4H3     1 C11 
CONECT     1H3     1 C10 
CONECT     2H3     1 C10 
CONECT     8H2     1 C3  
CONECT     7H2     1 O1  
CONECT     5H3     1 C13 
CONECT     6H3     1 C13 
CONECT     7H3     1 C13 
CONECT     9H2     1 C6  
CONECT     4H4     1 C24 
CONECT     3H4     1 C23 
CONECT     5H4     1 C26 
CONECT     6H4     1 C26 
CONECT     7H4     1 C26 
CONECT     2H4     1 C21 
CONECT     8H4     1 C20 
END
HET    MDW             48
HETSYN     MDW 6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,
HETSYN   2 MDW 3,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID
HETSYN   3 MDW HYDROXYAMIDE
HETNAM     MDW (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)
HETNAM   2 MDW SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE
FORMUL      MDW    C18 H20 N2 O7 S1

RESIDUE   MDZ     51
CONECT      O43    1 C31 
CONECT      C31    3 O43  O42  C30 
CONECT      O42    2 C31  H42 
CONECT      C30    4 C31  O29  C32  H30 
CONECT      O29    3 C30  C13  H29 
CONECT      C13    3 O29  O18  C12 
CONECT      O18    1 C13 
CONECT      C12    4 C13  C16  N11  H12 
CONECT      C16    4 C12  S17  C25  H16 
CONECT      S17    1 C16 
CONECT      C25    4 C16 1H25 2H25 3H25 
CONECT      N11    3 C12  C10  H11 
CONECT      C10    3 N11  O15  C7  
CONECT      O15    1 C10 
CONECT      C7     4 C10  C4  1H7C 2H7C 
CONECT      C4     4 C7   C3  1H4C 2H4C 
CONECT      C3     4 C4   C2  1H3C 2H3C 
CONECT      C2     4 C3   N14  C1   H2  
CONECT      N14    3 C2  1H14 2H14 
CONECT      C1     3 C2   O20  O19 
CONECT      O20    1 C1  
CONECT      O19    2 C1   H19 
CONECT      C32    4 C30  C37  C33  H32 
CONECT      C37    4 C32 1H37 2H37 3H37 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      H42    1 O42 
CONECT      H30    1 C30 
CONECT      H29    1 O29 
CONECT      H32    1 C32 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H11    1 N11 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H2     1 C2  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
xxCONECT      H19    1 O19 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
END
HET    MDZ             51
HETNAM     MDZ N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)
HETNAM   2 MDZ OXY]-3-METHYLBUTANOIC ACID
FORMUL      MDZ    C15 H26 N2 O7 S1

RESIDUE   ME2     26
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C6     4 C7   O3  1H6  2H6  
CONECT      O3     2 C6   C5  
CONECT      C5     4 O3   C4  1H5  2H5  
CONECT      C4     4 C5   O2  1H4  2H4  
CONECT      O2     2 C4   C3  
CONECT      C3     4 O2   C2  1H3  2H3  
CONECT      C2     4 C3   O1  1H2  2H2  
CONECT      O1     2 C2   C1  
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    ME2             26
HETNAM     ME2 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE
FORMUL      ME2    C7 H16 O3

RESIDUE   ME3     54
CONECT      O5     1 C24 
CONECT      C24    3 O5   O4   C6  
CONECT      O4     2 C24  C25 
CONECT      C25    4 O4   C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C6     4 C24 RU1   C7   C5  
CONECT      C7     4 C6  RU1   C8   H7  
CONECT      C8     4 C7  RU1   C9  1H8C 
CONECT      C9     4 C8  RU1   C5  1H9C 
CONECT      C5     4 C6   C9  RU1  1H5C 
CONECT     RU1     8 C6   C7   C8   C9   C5   C4   N1   N3  
CONECT      C4     3RU1   O3  1H4C 
CONECT      O3     1 C4  
CONECT      N1     3RU1   C10  C11 
CONECT      C10    3 N1   C3   C17 
CONECT      C3     3 C10  N3   C22 
CONECT      N3     3RU1   C3   C2  
CONECT      C22    3 C3   C23  C21 
CONECT      C23    3 C22  C1   H23 
CONECT      C1     3 C23  C2   HA  
CONECT      C2     3 N3   C1   H2  
CONECT      C21    3 C22  C20  C18 
CONECT      C20    3 C21  O2   N2  
CONECT      O2     1 C20 
CONECT      N2     3 C20  C19  HB  
CONECT      C19    3 N2   O1   C18 
CONECT      O1     1 C19 
CONECT      C18    3 C21  C19  C17 
CONECT      C17    3 C10  C18  C16 
CONECT      C16    3 C17  C11  C15 
CONECT      C11    3 N1   C16  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  O6   C15 
CONECT      O6     2 C14  H6  
CONECT      C15    3 C16  C14  H15 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H7     1 C7  
CONECT     1H5C    1 C5  
CONECT     1H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     1H4C    1 C4  
CONECT      H2     1 C2  
CONECT      H23    1 C23 
CONECT      HA     1 C1  
CONECT      HB     1 N2  
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H6     1 O6  
END
HET    ME3             54
HETNAM     ME3 RUTHENIUM-PYRIDOCARBAZOLE-3
FORMUL      ME3    C26 H18 N3 O6 RU1

RESIDUE   MEA     26
CONECT      C1     4 N   1H1C 2H1C 3H1C 
CONECT      N      3 C1   C3   H   
CONECT      C3     4 N    C    C'   H3  
CONECT      C      3 C3   O    OXT 
CONECT      O      1 C   
CONECT      C'     4 C3   C1' 1H'C 2H'C 
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      OXT    2 C    HXT 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H      1 N   
CONECT      H3     1 C3  
CONECT     1H'C    1 C'  
CONECT     2H'C    1 C'  
CONECT      H2'    1 C2' 
CONECT      H6'    1 C6' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
xxCONECT      HXT    1 OXT 
END
HET    MEA             26
HETNAM     MEA N-METHYLPHENYLALANINE
FORMUL      MEA    C10 H13 N1 O2

RESIDUE   MEB      9
CONECT      C1     3 C2   C3   C1' 
CONECT      C2     2 C1   H2  
CONECT      C3     2 C1   H3  
CONECT      C1'    4 C1  1H1' 2H1' 3H1' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     3H1'    1 C1' 
END
HET    MEB              9
HETNAM     MEB ONE HALF OF PARA-XYLENE
FORMUL      MEB    C4 H5

RESIDUE   MEC     16
CONECT      C2     4 O1  3H2  2H2  1H2  
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   C5  2H4  1H4  
CONECT      C5     4 C4  3H5  2H5  1H5  
CONECT     3H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT      H1     1 N1  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     3H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
END
HET    MEC             16
HETNAM     MEC ETHYL-CARBAMIC ACID METHYL ESTER
FORMUL      MEC    C4 H9 N1 O2

RESIDUE   MED     20
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  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HXT    1 OXT 
END
HET    MED             20
HETNAM     MED D-METHIONINE
FORMUL      MED    C5 H11 N1 O2 S1

RESIDUE   MEE      6
CONECT      C      4 S   1H   2H   3H   
CONECT      S      2 C    HS  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT      HS     1 S   
END
HET    MEE              6
HETNAM     MEE METHANETHIOL
FORMUL      MEE    C1 H4 S1

RESIDUE   MEG     21
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA   HB   C1   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    1 CD  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      C1     4 CB  1H1  2H1  3H1  
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HB     1 CB  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
END
HET    MEG             21
HETSYN     MEG 2S,3R-2-AMINO-3-METHYLPENTANEDIOIC ACID
HETNAM     MEG (2S,3R)-3-METHYL-GLUTAMIC ACID
FORMUL      MEG    C6 H10 N1 O4

RESIDUE   MEI     47
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT      O1     2 C1   C2  
CONECT      C2     4 O1   C3   C4   C5  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     4 C2  1H4  2H4  3H4  
CONECT      C5     4 C2   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    3 C13  C16  H15 
CONECT      C16    3 C15  O2   O3  
CONECT      O2     2 C16  HO2 
CONECT      O3     1 C16 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H15    1 C15 
xxCONECT      HO2    1 O2  
END
HET    MEI             47
HETSYN     MEI METOPRENIC ACID
HETNAM     MEI (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC
HETNAM   2 MEI ACID
FORMUL      MEI    C16 H28 O3

RESIDUE   MEL     62
CONECT      C1     4 C2   C6   C8  1H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      N7     3 C8   C28 1H7  
CONECT      C8     4 C1   N7   C9  1H8  
CONECT      C9     3 C8   O0   N11 
CONECT      O0     1 C9  
CONECT      N11    3 C9   C12  C27 
CONECT      C12    4 N11  C13  C26 1H12 
CONECT      C13    3 C12  O14  N15 
CONECT      O14    1 C13 
CONECT      N15    3 C13  C16 1H15 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      C17    3 C16  C18  C22 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C19  C21  C23 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C17  C21 1H22 
CONECT      C23    3 C20  N24  N25 
CONECT      N24    2 C23 1H24 
CONECT      N25    3 C23 1H25 2H25 
CONECT      C26    4 C12  C27 1H26 2H26 
CONECT      C27    4 N11  C26 1H27 2H27 
CONECT      C28    4 N7   C29 1H28 2H28 
CONECT      C29    3 C28  O30  O31 
CONECT      O30    2 C29 1H30 
CONECT      O31    1 C29 
CONECT     1H1     1 C1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H30    1 O30 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H7     1 N7  
CONECT     1H8     1 C8  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H12    1 C12 
CONECT     1H15    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H22    1 C22 
CONECT     1H21    1 C21 
CONECT     1H24    1 N24 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
END
HET    MEL             62
HETSYN     MEL MELAGATRAN (ASTRA-ZENECA)
HETNAM     MEL [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}
HETNAM   2 MEL AMINO)CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)
HETNAM   3 MEL AMINO]ACETIC ACID
FORMUL      MEL    C22 H31 N5 O4

RESIDUE   MEN     20
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  1HB  2HB  
CONECT      CG     3 CB   OD1  ND2 
CONECT      OD1    1 CG  
CONECT      ND2    3 CG   CE2  HD2 
CONECT      CE2    4 ND2 1HE2 2HE2 3HE2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 ND2 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     3HE2    1 CE2 
xxCONECT      HXT    1 OXT 
END
HET    MEN             20
HETNAM     MEN N-METHYL ASPARAGINE
FORMUL      MEN    C5 H10 N2 O3

RESIDUE   MEP     42
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  C3M  H3* 
CONECT      C3M    4 C3*  H3T 2H3T 3H3T 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  CA* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
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   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      CA*    4 O2* 1HA* 2HA* 3HA* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 C3M 
CONECT     2H3T    1 C3M 
CONECT     3H3T    1 C3M 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     3HA*    1 CA* 
END
HET    MEP             42
HETNAM     MEP PHOSPHORIC ACID MONO-[4-METHOXY-3-METHYL-5-(5-METHYL-
HETNAM   2 MEP 2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-
HETNAM   3 MEP FURAN-2-YLMETHYL] ESTER
FORMUL      MEP    C12 H19 N2 O8 P1

RESIDUE   MEQ     23
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  NE2 
CONECT      OE1    1 CD  
CONECT      NE2    3 CD   CE  1HE2 
CONECT      CE     4 NE2 1HE  2HE  3HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE2    1 NE2 
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
END
HET    MEQ             23
HETNAM     MEQ N5-METHYLGLUTAMINE
FORMUL      MEQ    C6 H12 N2 O3

RESIDUE   MER     54
CONECT      C7     3 C6   O7   O71 
CONECT      C2     4 C3   S21  C1  2HC  
CONECT      C6     4 C7   C5   C61 6HC  
CONECT      C5     4 C6   N4   C1  5HC  
CONECT      C3     3 C2   N4   C31 
CONECT      O7     1 C7  
CONECT      C61    4 C6   O62  C62 6HC1 
CONECT      O62    2 C61 6HO2 
CONECT      C62    4 C61 1H62 2H62 3H62 
CONECT      N4     2 C5   C3  
CONECT      C31    3 C3   O31  O32 
CONECT      O31    1 C31 
CONECT      O32    2 C31 3HO2 
CONECT      S21    2 C2   C1A 
CONECT      C1A    4 S21  C4A  C2A 1HCA 
CONECT      C4A    4 C1A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A  N3A  C6A 5HCA 
CONECT      C1     4 C2   C5   C11 1HC  
CONECT      N3A    3 C5A  C2A 3HNA 
CONECT      C11    4 C1  1H11 2H11 3H11 
CONECT      C2A    4 C1A  N3A 1H2A 2H2A 
CONECT      C6A    3 C5A  N7A  O6A 
CONECT      N7A    3 C6A  C8A  C9A 
CONECT      O6A    1 C6A 
CONECT      C8A    4 N7A 1H8A 2H8A 3H8A 
CONECT      C9A    4 N7A 1H9A 2H9A 3H9A 
CONECT      O71    2 C7   HO' 
CONECT     5HC     1 C5  
CONECT     6HC     1 C6  
CONECT     2HC     1 C2  
CONECT     1HC     1 C1  
CONECT     6HC1    1 C61 
CONECT     6HO2    1 O62 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT     3HO2    1 O32 
CONECT     1HCA    1 C1A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     5HCA    1 C5A 
CONECT     3HNA    1 N3A 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
CONECT     3H8A    1 C8A 
CONECT     1H9A    1 C9A 
CONECT     2H9A    1 C9A 
CONECT     3H9A    1 C9A 
xxCONECT      HO'    1 O71 
END
HET    MER             54
HETSYN     MER MEROPENEM; MERREM; MERONEM
HETNAM     MER (1R,5S,6S)-2-[(3S,5S)-5-
HETNAM   2 MER DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-
HETNAM   3 MER HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID
FORMUL      MER    C17 H27 N3 O6 S1

RESIDUE   MES     25
CONECT      O1     2 C2   C6  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     4 C3   C5   C7   HN4 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 O1   C5  1H6  2H6  
CONECT      C7     4 N4   C8  1H7  2H7  
CONECT      C8     4 C7   S   1H8  2H8  
CONECT      S      4 C8   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    1 S   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN4    1 N4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    MES             25
HETNAM     MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
FORMUL      MES    C6 H13 N1 O4 S1

RESIDUE   MET     20
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  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HXT    1 OXT 
END
HET    MET             20
HETNAM     MET METHIONINE
FORMUL      MET    C5 H11 N1 O2 S1

RESIDUE   MEU     13
CONECT      CB     4 OXT 1HB  2HB  3HB  
CONECT      OXT    2 CB   C   
CONECT      N      31HN  2HN   CA  
CONECT      CA     4 N   1HA  2HA   C   
CONECT      C      3 OXT  CA   O   
CONECT      O      1 C   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
END
HET    MEU             13
HETNAM     MEU O-METHYL-GLYCINE
FORMUL      MEU    C3 H7 N1 O2

RESIDUE   MEV     21
CONECT      C8     4 O8   C2  1H8  2H8  
CONECT      O8     2 C8   HX2 
CONECT      C2     4 C8   C3  1H2  2H2  
CONECT      C3     4 C2   O7   C4   C6  
CONECT      O7     2 C3   HX  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   O3   O4  
CONECT      O3     1 C5  
CONECT      O4     1 C5  
CONECT      C6     4 C3  1H6  2H6  3H6  
CONECT      HX2    1 O8  
CONECT      HX     1 O7  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    MEV             21
HETNAM     MEV (R)-MEVALONATE
FORMUL      MEV    C6 H11 O4 1-

RESIDUE   MEZ     15
CONECT      O4     1 C5  
CONECT      C5     3 O4   C3   O3  
CONECT      O3     2 C5   HO3 
CONECT      C3     3 C5   C2   C4  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
xxCONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    MEZ             15
HETSYN     MEZ MESACONIC ACID, MESACONATE
HETNAM     MEZ (2E)-2-METHYLBUT-2-ENEDIOIC ACID
FORMUL      MEZ    C5 H6 O4

RESIDUE   MF2     49
CONECT      C2     4 C3   N1  1H2  2H2  
CONECT      C3     4 C2   O4   C8   H3  
CONECT      O4     2 C3   C5  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C8     4 C3  1H8  2H8  3H8  
CONECT      C9     4 C10  N1  1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  N17 1H16 2H16 
CONECT      N1     3 C2   C9   C6  
CONECT      C5     4 O4   C7   C6   H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      N17    3 C16  C18  HNH 
CONECT      C18    3 N17  O19  H18 
CONECT      O19    1 C18 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HNH    1 N17 
CONECT      H18    1 C18 
END
HET    MF2             49
HETSYN     MF2 MF268
HETNAM     MF2 CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE
FORMUL      MF2    C15 H30 N2 O2

RESIDUE   MF3     20
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  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD   FZ1  FZ2  FZ3 
CONECT      OXT    2 C    HXT 
CONECT      FZ1    1 CE  
CONECT      FZ2    1 CE  
CONECT      FZ3    1 CE  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HXT    1 OXT 
END
HET    MF3             20
HETSYN     MF3 TRIFLUOROMETHIONINE
HETNAM     MF3 2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID
FORMUL      MF3    C5 H8 N1 O2 F3 S1

RESIDUE   MF4      5
CONECT     MG      4 F1   F2   F3   F4  
CONECT      F1     1MG   
CONECT      F2     1MG   
CONECT      F3     1MG   
CONECT      F4     1MG   
END
HET    MF4              5
HETSYN     MF4 MAGNESIUMTETRAFLUORIDE
HETNAM     MF4 TETRAFLUOROMAGNESATE(2-)
FORMUL      MF4    F4 MG1

RESIDUE   MFA     26
CONECT      C1     4 C2   O1   O5   H1  
CONECT      CM     4 O1  1HM  2HM  3HM  
CONECT      O1     2 C1   CM  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    MFA             26
HETNAM     MFA ALPHA-L-1-METHYL-FUCOSE
FORMUL      MFA    C7 H14 O5

RESIDUE   MFB     26
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  1H6  2H6  3H6  
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  1HM  2HM  3HM  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    MFB             26
HETNAM     MFB BETA-L-METHYL-FUCOSE
FORMUL      MFB    C7 H14 O5

RESIDUE   MFC     40
CONECT      N      3 CA1  H    HN2 
CONECT      CA1    4 N    CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1  OG1  HB1 
CONECT      CG1    4 CB1 1HG1 2HG1 3HG1 
CONECT      OG1    2 CB1  HG1 
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   1HA3 2HA3 
CONECT      C      3 CA3  O    OXT 
CONECT      O      1 C   
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  F    CZ  
CONECT      F      1 CE2 
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   HOH 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA1    1 CA1 
CONECT      HB1    1 CB1 
CONECT      HG1    1 OG1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT      HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HOH    1 OH  
END
HET    MFC             40
HETNAM     MFC 5-[1-(3-FLUORO-4-HYDROXY-PHENYL)-METH-(Z)-YLIDENE]-3,
HETNAM   2 MFC 5-DIHYDRO-IMIDAZOL-4-ONE
FORMUL      MFC    C15 H16 N3 O5 F1

RESIDUE   MFD     53
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      C2     4 C1   C3   CM2  H2  
CONECT      C1     3 C2   O1   OXT 
CONECT      O1     1 C1  
CONECT      OXT    2 C1   HXT 
CONECT      C3     4 N3   C2   C4   H3  
CONECT      CM2    4 C2  1HM2 2HM2 3HM2 
CONECT      C7     3 C6   C8   H7  
CONECT      C6     3 C7   C5   CM6 
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C3   C5   H4  
CONECT      C'     4 C9   C1' 1H'  2H'  
CONECT      C9     4 C'   C8   O9   H9  
CONECT      C8     4 C7   C9   CM8  H8  
CONECT      C4'    3 C3'  C5'  H4' 
CONECT      C3'    3 C4'  C2'  H3' 
CONECT      C2'    3 C3'  C1'  H2' 
CONECT      C1'    3 C'   C2'  C6' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      O9     2 C9   CM9 
CONECT      CM9    4 O9  1HM9 2HM9 3HM9 
CONECT      CM8    4 C8  1HM8 2HM8 3HM8 
CONECT      CM6    4 C6  1HM6 2HM6 3HM6 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H'     1 C'  
CONECT     2H'     1 C'  
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H2'    1 C2' 
CONECT      H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT     1HM9    1 CM9 
CONECT     2HM9    1 CM9 
CONECT     3HM9    1 CM9 
CONECT     1HM8    1 CM8 
CONECT     2HM8    1 CM8 
CONECT     3HM8    1 CM8 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
xxCONECT      HXT    1 OXT 
END
HET    MFD             53
HETNAM     MFD (2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-
HETNAM   2 MFD PHENYLDECA-4,6-DIENOIC ACID
FORMUL      MFD    C20 H29 N1 O3

RESIDUE   MFM     37
CONECT      C4     3 C3   C5   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1  CL1  
CONECT     CL1     1 C2  
CONECT      C1     3 C2   C6   H1  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C4   C6   C7  
CONECT      C7     3 C5   C8   O1  
CONECT      O1     2 C7   C10 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 O1   C9   C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C14  S1  
CONECT      C14    3 C12  O2   N1  
CONECT      O2     1 C14 
CONECT      S1     2 C12  C13 
CONECT      C13    3 S1   N1   S2  
CONECT      S2     1 C13 
CONECT      N1     3 C14  C13  C15 
CONECT      C15    4 N1   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  O4   O3  
CONECT      O4     1 C17 
CONECT      O3     2 C17  HO3 
xxCONECT      HO3    1 O3  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    MFM             37
HETNAM     MFM (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-
HETNAM   2 MFM OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
FORMUL      MFM    C17 H12 N1 O4 CL1 S2

RESIDUE   MFN     99
CONECT      C1     4 C2  1H1  2H1   N1  
CONECT      O1     2 C5   C2  
CONECT      C2     3 C1   O1   C3  
CONECT      O2     2 C9   C13 
CONECT      C3     3 C2   C4   H3  
CONECT      O3     1 C16 
CONECT      C4     3 C3   C13  C5  
CONECT      O4     1 C20 
CONECT      C5     3 O1   C4   H5  
CONECT      O5     2 C20  HO5 
CONECT      C6     3 C12  C11  C7  
CONECT      N3     3 C21  HN3  C19 
CONECT      C21    3 N3   C22  O6  
CONECT      O6     1 C21 
CONECT      C22    4 C21  C14 1H22 2H22 
CONECT      C14    4 C22  C23 1H14 2H14 
CONECT      C23    4 C14  N4   H23  C24 
CONECT      C24    3 C23  O8   O7  
CONECT      O7     2 C24  HO7 
CONECT      O8     1 C24 
CONECT      N4     3 C23  C25  HN4 
CONECT      C25    3 N4   C26  O9  
CONECT      O9     1 C25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C33 2H28  C29 
CONECT      C29    3 C28  O11  O10 
CONECT      O10    2 C29 HO10 
CONECT      O11    1 C29 
CONECT      C19    4 N3   H19  C20  C18 
CONECT      C20    3 O4   O5   C19 
CONECT      C16    3 O3   C17  N2  
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      N2     3 C16  HN2  C15 
CONECT      C15    4 N2  1H15 2H15  C12 
CONECT      C12    4 C6   C15 1H12 2H12 
CONECT      C11    3 C6   H11  C10 
CONECT      C10    3 C11  H10  C9  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 O2   C10  C8  
CONECT      C13    4 O2   C4  1H13 2H13 
CONECT      N1     3 C1  1HN1  C35 
CONECT      O12    2 H12  C30 
CONECT      C30    3 O12  O13  C31 
CONECT      O13    1 C30 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C28  C32  H33  C34 
CONECT      C34    3 C33  O14  O15 
CONECT      O14    1 C34 
CONECT      O15    2 C34  H15 
CONECT      C35    3 N1   H35  O16 
CONECT      O16    1 C35 
CONECT      H12    1 O12 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
xxCONECT      H15    1 O15 
CONECT     2H28    1 C28 
xxCONECT     HO10    1 O10 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      HN4    1 N4  
CONECT      H23    1 C23 
xxCONECT      HO7    1 O7  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      HN3    1 N3  
CONECT      H19    1 C19 
CONECT      HO5    1 O5  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HN2    1 N2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1HN1    1 N1  
CONECT      H35    1 C35 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
END
HET    MFN             99
HETNAM     MFN N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-
HETNAM   2 MFN [4-({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]
HETNAM   3 MFN ETHYL}-D-GLUTAMINE
FORMUL      MFN    C35 H44 N4 O16

RESIDUE   MFP     60
CONECT      C22    3 C21  C23  H22 
CONECT      C1     3 N2   N6   H1  
CONECT      C5     3 C4   N6   N19 
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   N2   N7  
CONECT      C11    3 C10  C12  C15 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  C8  BR   
CONECT      C8     3 C9   C13  N7  
CONECT      C12    3 C11  C13  H12 
CONECT      C17    2 C16  N18 
CONECT      C16    4 C17  N7  1H16 2H16 
CONECT      C13    3 C8   C12  H13 
CONECT      C15    4 C11 1H15 2H15 3H15 
CONECT      C20    3 N19  C21  C25 
CONECT      N2     2 C1   C3  
CONECT      N6     2 C1   C5  
CONECT      N7     3 C3   C8   C16 
CONECT     BR      1 C9  
CONECT      N18    1 C17 
CONECT      N19    3 C5   C20  H19 
CONECT      C21    3 C22  C20  H21 
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 1H27 2H27 
CONECT      C28    4 C27  C29  O33  H28 
CONECT      C29    4 C28  N30 1H29 2H29 
CONECT      N30    3 C29  C31  C32 
CONECT      C31    4 N30 1H31 2H31 3H31 
CONECT      C32    4 N30 1H32 2H32 3H32 
CONECT      O33    2 C28  H33 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H19    1 N19 
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H33    1 O33 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
END
HET    MFP             60
HETNAM     MFP ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-
HETNAM   2 MFP (DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]
HETNAM   3 MFP PYRIMIDIN-4-YL}AMINO)ACETONITRILE
FORMUL      MFP    C24 H27 N6 O2 BR1

RESIDUE   MFQ     60
CONECT      C22    3 C21  C23  H22 
CONECT      C1     3 N2   N6   H1L 
CONECT      C5     3 C4   N6   N19 
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   N2   N7  
CONECT      C11    3 C10  C12  C15 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  C8  BR   
CONECT      C8     3 C9   C13  N7  
CONECT      C12    3 C11  C13  H12 
CONECT      C17    2 C16  N18 
CONECT      C16    4 C17  N7  1H16 2H16 
CONECT      C13    3 C8   C12  H13 
CONECT      C15    4 C11 1H15 2H15 3H15 
CONECT      C20    3 N19  C21  C25 
CONECT      N2     2 C1   C3  
CONECT      N6     2 C1   C5  
CONECT      N7     3 C3   C8   C16 
CONECT     BR      1 C9  
CONECT      N18    1 C17 
CONECT      N19    3 C5   C20  H19 
CONECT      C21    3 C22  C20  H21 
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 1H27 2H27 
CONECT      C28    4 C27  C29  O33  H28 
CONECT      C29    4 C28  N30 1H29 2H29 
CONECT      N30    3 C29  C31  C32 
CONECT      C31    4 N30 1H31 2H31 3H31 
CONECT      C32    4 N30 1H32 2H32 3H32 
CONECT      O33    2 C28  H33 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H4     1 C4  
CONECT      H19    1 N19 
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H33    1 O33 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H1L    1 C1  
END
HET    MFQ             60
HETNAM     MFQ ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-
HETNAM   2 MFQ (DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]
HETNAM   3 MFQ PYRIMIDIN-4-YL}AMINO)ACETONITRILE
FORMUL      MFQ    C24 H27 N6 O2 BR1

RESIDUE   MFU     26
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  1H6  2H6  3H6  
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  1HM  2HM  3HM  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    MFU             26
HETNAM     MFU ALPHA-L-METHYL-FUCOSE
FORMUL      MFU    C7 H14 O5

RESIDUE   MG       1
CONECT     MG      0
END
HET    MG               1
HETNAM     MG  MAGNESIUM ION
FORMUL      MG     MG1 2+

RESIDUE   MG7     37
CONECT      N9     3 C8   C4   C1' 
CONECT      C8     3 N9   N7   H8  
CONECT      N7     3 C8   C5   CN7 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O5'    2 C5' 'HO5 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 N9   O4'  C2'  H1' 
CONECT      CN7    4 N7  1H7  2H7  3H7  
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      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     'HO5    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT     1H7     1 CN7 
CONECT     2H7     1 CN7 
CONECT     3H7     1 CN7 
CONECT      H2'    1 C2' 
CONECT     'HO2    1 O2' 
CONECT      H3'    1 C3' 
CONECT     'HO3    1 O3' 
END
HET    MG7             37
HETNAM     MG7 7-METHYLGUANOSINE
FORMUL      MG7    C11 H16 N5 O5 1+

RESIDUE   MG8     53
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     3 C7   N    O8  
CONECT      O8     1 C8  
CONECT      N      3 C8   C15  C9  
CONECT      C9     4 N    C10 1H9  2H9  
CONECT      C10    4 C9   O10  H10  C11 
CONECT      O10    2 C10 HO10 
CONECT      C11    4 C10  H11  O11  C12 
CONECT      O11    2 C11 HO11 
CONECT      C12    4 C11  H12  O12  C13 
CONECT      O12    2 C12 HO12 
CONECT      C13    4 C12  H13  O13  C14 
CONECT      O13    2 C13 HO13 
CONECT      C14    4 C13 1H14 2H14  O14 
CONECT      O14    2 C14 HO14 
CONECT      C15    4 N   1H15 2H15 3H15 
CONECT     HO10    1 O10 
CONECT      H10    1 C10 
CONECT     HO11    1 O11 
CONECT      H11    1 C11 
CONECT     HO12    1 O12 
CONECT      H12    1 C12 
CONECT     HO13    1 O13 
CONECT      H13    1 C13 
CONECT     HO14    1 O14 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
END
HET    MG8             53
HETSYN     MG8 MEGA 8, N-(D-GLUCITYL)-N-METHYLOCTANAMIDE
HETNAM     MG8 N-OCTANOYL-N-METHYLGLUCAMINE
FORMUL      MG8    C15 H31 N1 O6

RESIDUE   MGA     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  1H6  2H6  
CONECT      C7     4 O1  1H7  2H7  3H7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    MGA             27
HETNAM     MGA BETA-METHYL-D-GALACTOSIDE
FORMUL      MGA    C7 H14 O6

RESIDUE   MGB     25
CONECT      N1     3 C3  1H1  2H1  
CONECT      N2     2 C3  1H2  
CONECT      C3     3 N1   N2   N4  
CONECT      N4     3 C3   N5  1H4  
CONECT      N5     2 N4   C6  
CONECT      C6     3 N5   C7  1H6  
CONECT      C7     3 C6   C8   N9  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      N9     2 C7   N10 
CONECT      N10    3 N9   C11 1H10 
CONECT      C11    3 N10  N12  N13 
CONECT      N12    2 C11 1H12 
CONECT      N13    3 C11 1H13 2H13 
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
CONECT     1H12    1 N12 
CONECT     1H10    1 N10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H6     1 C6  
CONECT     1H4     1 N4  
CONECT     1H2     1 N2  
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
END
HET    MGB             25
HETNAM     MGB METHYLGLYOXAL BIS-(GUANYLHYDRAZONE)
FORMUL      MGB    C5 H12 N8

RESIDUE   MGC     33
CONECT      O6     2 HO6  C6  
CONECT      C6     4 O6  1H6  2H6   C5  
CONECT      C5     4 C6   H5   O5   C4  
CONECT      O5     2 C5   C1  
CONECT      C1     4 O5   H1   O1   C2  
CONECT      O1     2 C1   CM  
CONECT      CM     4 O1  1HM  2HM  3HM  
CONECT      C2     4 C1   H2   N2   C3  
CONECT      N2     3 C2   HN2  C7  
CONECT      C7     3 N2   O7   C8  
CONECT      O7     1 C7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C5   C3   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
END
HET    MGC             33
HETNAM     MGC ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE
FORMUL      MGC    C9 H17 N1 O6

RESIDUE   MGD     73
CONECT      PB     4 O5'  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PA  
CONECT      O3A    2 PA   C10 
CONECT      PA     4 O3B  O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5'    2 PB   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C10    4 O3A  C11 1H10 2H10 
CONECT      C11    4 C10  C12  O11  H11 
CONECT      O11    2 C11  C23 
CONECT      C12    3 C11  C13  S12 
CONECT      S12    2 C12  H12 
CONECT      C13    3 C12  C14  S13 
CONECT      S13    2 C13  H13 
CONECT      C14    4 C13  N15  C23  H14 
CONECT      N15    3 C14  C16  H15 
CONECT      C16    3 N15  C17  C21 
CONECT      C17    3 C16  N18  O17 
CONECT      O17    1 C17 
CONECT      N18    3 C17  C19  H18 
CONECT      C19    3 N18  N19  N20 
CONECT      N19    3 C19 1H19 2H19 
CONECT      N20    2 C19  C21 
CONECT      C21    3 C16  N20  N22 
CONECT      N22    3 C21  C23  H22 
CONECT      C23    4 O11  C14  N22  H23 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 S12 
CONECT      H13    1 S13 
CONECT      H14    1 C14 
CONECT      H15    1 N15 
CONECT      H18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT      H22    1 N22 
CONECT      H23    1 C23 
END
HET    MGD             73
HETSYN     MGD MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE
HETNAM     MGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-
HETNAM   2 MGD OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE
HETNAM   3 MGD DINUCLEOTIDE
FORMUL      MGD    C20 H26 N10 O13 P2 S2

RESIDUE   MGE    120
CONECT      C1A    3 O1G  O1A  C2A 
CONECT      C2A    4 C1A  C3A 1H2A 2H2A 
CONECT      C3A    4 C2A  C4A 1H3A 2H3A 
CONECT      C4A    4 C3A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A  C6A 1H5A 2H5A 
CONECT      C6A    4 C5A  C7A 1H6A 2H6A 
CONECT      C7A    4 C6A  C8A 1H7A 2H7A 
CONECT      C8A    4 C7A  C9A 1H8A 2H8A 
CONECT      C9A    4 C8A C10A 1H9A 2H9A 
CONECT     C10A    4 C9A C11A           
CONECT     C11A    4C10A C12A           
CONECT     C12A    4C11A C13A           
CONECT     C13A    4C12A                
CONECT      O1A    1 C1A 
CONECT      C1B    3 C2B  O1B  O2G 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B 1H3B 2H3B 
CONECT      C4B    4 C3B  C5B 1H4B 2H4B 
CONECT      C5B    4 C4B  C6B 1H5B 2H5B 
CONECT      C6B    4 C5B  C7B 1H6B 2H6B 
CONECT      C7B    4 C6B  C8B 1H7B 2H7B 
CONECT      C8B    4 C7B  C9B 1H8B 2H8B 
CONECT      C9B    4 C8B C10B 1H9B 2H9B 
CONECT     C10B    4 C9B C11B           
CONECT     C11B    4C10B C12B           
CONECT     C12B    4C11B C13B           
CONECT     C13B    4C12B C14B           
CONECT     C14B    4C13B C15B           
CONECT     C15B    4C14B C16B           
CONECT     C16B    4C15B                
CONECT      O1B    1 C1B 
CONECT      O1G    2 C1A  C1G 
CONECT      C1G    4 O1G  C2G 1H1G 2H1G 
CONECT      C2G    4 C1G  O2G  C3G  H2G 
CONECT      O2G    2 C1B  C2G 
CONECT      C3G    4 C2G  O3G 1H3G 2H3G 
CONECT      O3G    2 C3G  C1D 
CONECT      C1D    4 O3G  O6D  C2D  H1D 
CONECT      C2D    4 C1D  C3D  O2D  H2D 
CONECT      O2D    2 C2D  H4  
CONECT      C3D    4 C2D  C4D  O3D  H3D 
CONECT      O3D    2 C3D  H3  
CONECT      C4D    4 C3D  C5D  O4D  H4D 
CONECT      O4D    2 C4D  H2  
CONECT      C5D    4 C4D  O6D  C6D  H5D 
CONECT      O5D    2 C6D  H1  
CONECT      C6D    4 C5D  O5D 1H6D 2H6D 
CONECT      O6D    2 C1D  C5D 
CONECT             1C16B 
CONECT             1C16B 
CONECT             1C16B 
CONECT             1C15B 
CONECT             1C15B 
CONECT             1C14B 
CONECT             1C14B 
CONECT             1C13B 
CONECT             1C13B 
CONECT             1C12B 
CONECT             1C12B 
CONECT             1C11B 
CONECT             1C11B 
CONECT             1C10B 
CONECT             1C10B 
CONECT     1H9B    1 C9B 
CONECT     2H9B    1 C9B 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT      H2G    1 C2G 
CONECT     1H1G    1 C1G 
CONECT     2H1G    1 C1G 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
CONECT     1H9A    1 C9A 
CONECT     2H9A    1 C9A 
CONECT             1C10A 
CONECT             1C10A 
CONECT             1C11A 
CONECT             1C11A 
CONECT             1C12A 
CONECT             1C12A 
CONECT             1C13A 
CONECT             1C13A 
CONECT             1C13A 
CONECT     1H3G    1 C3G 
CONECT     2H3G    1 C3G 
CONECT      H1D    1 C1D 
CONECT      H5D    1 C5D 
CONECT     1H6D    1 C6D 
CONECT     2H6D    1 C6D 
CONECT      H1     1 O5D 
CONECT      H4D    1 C4D 
CONECT      H2     1 O4D 
CONECT      H3D    1 C3D 
CONECT      H3     1 O3D 
CONECT      H2D    1 C2D 
CONECT      H4     1 O2D 
END
HET    MGE            120
HETSYN     MGE MONOGALACTOSYL-DIACYLGLYCEROL
HETNAM     MGE (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)
HETNAM   2 MGE METHYL]ETHYL PALMITATE
FORMUL      MGE    C38 H72 O10

RESIDUE   MGF      4
CONECT      F1     1MG   
CONECT     MG      3 F1   F2   F3  
CONECT      F2     1MG   
CONECT      F3     1MG   
END
HET    MGF              4
HETNAM     MGF TRIFLUOROMAGNESATE
FORMUL      MGF    F3 MG1 1-

RESIDUE   MGG     35
CONECT      N      3 CA   H    C3  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      C3     3 N    O3   C2  
CONECT      O3     1 C3  
CONECT      C2     4 C3  1H2  2H2   C1  
CONECT      C1     3 C2   O12  O1  
CONECT      O12    1 C1  
CONECT      O1     2 C1  1H   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H      1 O1  
xxCONECT      HXT    1 OXT 
END
HET    MGG             35
HETSYN     MGG D-ARGININE WITH 3-OXO-PROPIONIC ACID MODIFICATION
HETNAM     MGG 2-(2-CARBOXY-ACETYLAMINO)-5-GUANIDINO-PENTANOIC ACID
FORMUL      MGG    C9 H17 N4 O5 1+

RESIDUE   MGL     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  1H6  2H6  
CONECT      C7     4 O1  1H7  2H7  3H7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    MGL             27
HETNAM     MGL O1-METHYL-GLUCOSE
FORMUL      MGL    C7 H14 O6

RESIDUE   MGM     66
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C18    3 C20  C19  C17 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C13    3 C14  C15  C12 
CONECT      C15    4 C16  C13 1H15 2H15 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C11  C8  1HC9 2HC9 
CONECT      C8     3 C9   C10  C7  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C7     3 C8   C6   HC7 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      C5     4 C6   N3  1HC5 2HC5 
CONECT      N3     3 C5   C4   C2  
CONECT      C4     4 N3  1HC4 2HC4 3HC4 
CONECT      C2     4 N3   C1  1HC2 2HC2 
CONECT      C1     4 C2   O1  1HC1 2HC1 
CONECT      O1     2 C1   PA  
CONECT      PA     4 O1   O1A  O3A  O2A 
CONECT      O1A    2 PA  OH1A 
CONECT      O3A    2 PA   PB  
CONECT      O2A    1 PA  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    2 PB  OH1B 
CONECT      O2B    2 PB  OH2B 
CONECT      O3B    1 PB  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      HC7    1 C7  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
xxCONECT     OH1A    1 O1A 
xxCONECT     OH1B    1 O1B 
xxCONECT     OH2B    1 O2B 
END
HET    MGM             66
HETSYN     MGM 3-AZAGERANYLGERANYL DIPHOSPHATE
HETNAM     MGM 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-
HETNAM   2 MGM ETHYL-DIPHOSPHATE
FORMUL      MGM    C19 H37 N1 O7 P2

RESIDUE   MGN     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB1  CB2  C   
CONECT      CB1    4 CA   CG  1HB1 2HB1 
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
CONECT      CG     4 CB1  CD  1HG  2HG  
CONECT      CD     3 CG   OE1  NE2 
CONECT      OE1    1 CD  
CONECT      NE2    3 CD  1HN2 2HN2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HN2    1 NE2 
CONECT     2HN2    1 NE2 
xxCONECT      HXT    1 OXT 
END
HET    MGN             23
HETNAM     MGN 2-METHYL-GLUTAMINE
FORMUL      MGN    C6 H12 N2 O3

RESIDUE   MGP     52
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
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  2HOB 
CONECT      O3B    2 PB   PC  
CONECT      PC     4 O3B  O1C  O2C  O3C 
CONECT      O1C    1 PC  
CONECT      O2C    2 PC  2HOC 
CONECT      O3C    2 PC  3HOC 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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     3 C8   CM7  C5  
CONECT      CM7    4 N7  1HC7 2HC7 3HC7 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOC    1 O2C 
xxCONECT     3HOC    1 O3C 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HC7    1 CM7 
CONECT     2HC7    1 CM7 
CONECT     3HC7    1 CM7 
END
HET    MGP             52
HETNAM     MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      MGP    C11 H19 N5 O14 P3 1+

RESIDUE   MGR     50
CONECT      C1     3 C2   C8   C14 
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C2   C6  1H7  
CONECT      C8     3 C1   C9   C13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12  N2  
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C8   C12 1H13 
CONECT      C14    3 C1   C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18  N3  
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18 1H19 
CONECT      C22    4 N2  1H22 2H22 3H22 
CONECT      C23    4 N2  1H23 2H23 3H23 
CONECT      C24    4 N3  1H24 2H24 3H24 
CONECT      C25    4 N3  1H25 2H25 3H25 
CONECT      N2     3 C11  C22  C23 
CONECT      N3     3 C17  C24  C25 
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H13    1 C13 
CONECT     1H12    1 C12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    MGR             50
HETNAM     MGR MALACHITE GREEN
FORMUL      MGR    C23 H25 N2 1+

RESIDUE   MGS     43
CONECT      C1     4 O1   C2   O5   HC1 
CONECT      O1     2 C1   C7  
CONECT      C7     4 O1  1HC7 2HC7 3HC7 
CONECT      C2     4 C1   O2   C3   HC2 
CONECT      O2     2 C2   C8  
CONECT      C8     4 O2  1HC8 2HC8 3HC8 
CONECT      C3     4 C2   O3   C4   HC3 
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   N4   C5   HC4 
CONECT      N4     3 C4   C9   HN4 
CONECT      C9     3 N4   O9   C10 
CONECT      O9     1 C9  
CONECT      C5     4 C4   O5   C6   HC5 
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5  1HC6 2HC6 3HC6 
CONECT      C12    4 O12  C11 1H12 2H12 
CONECT      O12    2 C12 HO12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C9   C11  O10 HC10 
CONECT      O10    2 C10 HO10 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT      HC2    1 C2  
CONECT      HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
CONECT      HC4    1 C4  
CONECT      HN4    1 N4  
CONECT     HC10    1 C10 
CONECT     HO10    1 O10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     HO12    1 O12 
END
HET    MGS             43
HETNAM     MGS 1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-
HETNAM   2 MGS DIDEOXY-ALPHA-D-MANNOPYRANOSIDE
FORMUL      MGS    C12 H23 N1 O7

RESIDUE   MGT     53
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H8  2H8  
CONECT      N7     3 C8   C5   CM7 
CONECT      CM7    4 N7  1HM7 2HM7 3HM7 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     3HM7    1 CM7 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    MGT             53
HETNAM     MGT 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE
FORMUL      MGT    C11 H20 N5 O14 P3

RESIDUE   MGU     77
CONECT      C1     4 C2   O5   O1   HC1 
CONECT      C2     4 C1   O2   C3   HC2 
CONECT      O2     2 C2   C8  
CONECT      C8     4 O2  1HC8 2HC8 3HC8 
CONECT      C3     4 C2   O3   C4   HC3 
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   N4   C5   HC4 
CONECT      N4     3 C4   C9   HN4 
CONECT      C9     3 N4   O9   C10 
CONECT      O9     1 C9  
CONECT      C5     4 C4   O5   C6   HC5 
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5  1HC6 2HC6 3HC6 
CONECT      C12    4 O12  C11 1H12 2H12 
CONECT      O12    2 C12 HO12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C9   C11  O10 HC10 
CONECT      O10    2 C10 HO10 
CONECT      C21    4 O21  C22  O25 HC21 
CONECT      O1     2 C1   C22 
CONECT      C27    4 O21 1H27 2H27 3H27 
CONECT      C22    4 C21  O1   C23 HC22 
CONECT      O21    2 C21  C27 
CONECT      C23    4 C22  O23  C24 HC23 
CONECT      O23    2 C23 HO23 
CONECT      C24    4 C23  N24  C25 HC24 
CONECT      N24    3 C24  C29 HN24 
CONECT      C29    3 N24  O29  C30 
CONECT      O29    1 C29 
CONECT      C25    4 C24  O25  C26 HC25 
CONECT      O25    2 C21  C25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C32    4 O32  C31 1H32 2H32 
CONECT      O32    2 C32 HO32 
CONECT      C31    4 C32  C30 1H31 2H31 
CONECT      C30    4 C29  C31  O30 HC30 
CONECT      O30    2 C30 HO30 
CONECT     HO12    1 O12 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     HO10    1 O10 
CONECT     HC10    1 C10 
CONECT      HN4    1 N4  
CONECT      HC4    1 C4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     HC21    1 C21 
CONECT     HC25    1 C25 
CONECT     HC22    1 C22 
CONECT     HC23    1 C23 
CONECT     HO23    1 O23 
CONECT     HC24    1 C24 
CONECT     HN24    1 N24 
CONECT     HC30    1 C30 
CONECT     HO30    1 O30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     HO32    1 O32 
END
HET    MGU             77
HETNAM     MGU 2-O-[2-O-METHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-
HETNAM   2 MGU DIDEOXY-]-ALPHA-D-MANNOPYRANOSYL-[1-O-METHYL-4-[2,4-
HETNAM   3 MGU DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY]-ALPHA-D-
HETNAM   4 MGU MANNOPYRANOSE
FORMUL      MGU    C22 H40 N2 O13

RESIDUE   MGX     12
CONECT      CD     4 NE  1HD  2HD  3HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    2 CZ  HNH2 
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT      HNE    1 NE  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     HNH2    1 NH2 
END
HET    MGX             12
HETNAM     MGX 1-METHYLGUANIDINE
FORMUL      MGX    C2 H7 N3

RESIDUE   MGY     13
CONECT      N      3 CA   CN   HN  
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
END
HET    MGY             13
HETNAM     MGY N-METHYLGLYCINE
FORMUL      MGY    C3 H7 N1 O2

RESIDUE   MH2      3
CONECT     MN      1 O1  
CONECT      O1     2MN    H2  
CONECT      H2     1 O1  
END
HET    MH2              3
HETSYN     MH2 [MN(OH)]+
HETNAM     MH2 MANGANESE ION, 1 HYDROXYL COORDINATED
FORMUL      MH2    H1 O1 MN1 2+

RESIDUE   MH3      3
CONECT     MN      1 O1  
CONECT      O1     2MN    H2  
CONECT      H2     1 O1  
END
HET    MH3              3
HETSYN     MH3 [MN(OH)]2+
HETNAM     MH3 MANGANESE ION, 1 HYDROXYL COORDINATED
FORMUL      MH3    H1 O1 MN1 3+

RESIDUE   MHA     23
CONECT      N1     3 C1   C3   C5  
CONECT      C1     4 N1   C2  1HC1 2HC1 
CONECT      C2     3 C1   O1   O2  
CONECT      O1     2 C2   HO1 
CONECT      O2     1 C2  
CONECT      C3     4 N1   C4  1HC3 2HC3 
CONECT      C4     3 C3   O3   O4  
CONECT      O3     2 C4   HO3 
CONECT      O4     1 C4  
CONECT      C5     4 N1   C6  1HC5 2HC5 
CONECT      C6     3 C5   O5   N2  
CONECT      O5     1 C6  
CONECT      N2     3 C6  1HN2 2HN2 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
xxCONECT      HO1    1 O1  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
xxCONECT      HO3    1 O3  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    MHA             23
HETSYN     MHA N-(2-ACETAMIDO)IMINODIACETIC ACID
HETNAM     MHA (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID
FORMUL      MHA    C6 H10 N2 O5

RESIDUE   MHB     31
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'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C      3 C2   O    OXT 
CONECT      CM3    4 C3' 1HM3 2HM3 3HM3 
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      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
xxCONECT      HXT    1 OXT 
CONECT     'HO4    1 O4' 
END
HET    MHB             31
HETNAM     MHB 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      MHB    C14 H12 N2 O3

RESIDUE   MHC     34
CONECT      S1     2 C2   H1  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   O5   N6  
CONECT      O5     1 C4  
CONECT      N6     3 C4   C7   C11 
CONECT      C7     4 N6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 C9   C11  N12 
CONECT      C11    4 N6   C10 1H11 2H11 
CONECT      N12    3 C10  C13  H12 
CONECT      C14    3 C9   C13  C18 
CONECT      C13    3 N12  C14  C15 
CONECT      C15    3 C13  C16  H15 
CONECT      C18    3 C14  C17  H18 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    3 C15  C17  H16 
CONECT      H1     1 S1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H12    1 N12 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
END
HET    MHC             34
HETNAM     MHC 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-
HETNAM   2 MHC PROPAN-1-ONE
FORMUL      MHC    C14 H16 N2 O1 S1

RESIDUE   MHF     56
CONECT      N1     3 C2   C8A  HN1 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
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   C11 
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C8A  H8  
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   N10 1H9  2H9  
CONECT      N10    3 C9   C15  C11 
CONECT      C11    4 N5   N10 1H11 2H11 
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      HN1    1 N1  
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
END
HET    MHF             56
HETNAM     MHF 5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID
FORMUL      MHF    C20 H23 N7 O6

RESIDUE   MHL     26
CONECT      N      3 CA   CN   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  OD3 
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      OD3    2 CG   HO3 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT      HO3    1 OD3 
END
HET    MHL             26
HETNAM     MHL N-METHYL-4-HYDROXY-LEUCINE
FORMUL      MHL    C7 H15 N1 O3

RESIDUE   MHM     75
CONECT     FE      4 N A  N B  N C  N D 
CONECT      N A    3FE    C1A  C4A 
CONECT      N B    3FE    C1B  C4B 
CONECT      N C    3FE    C1C  C4C 
CONECT      N D    3FE    C4D  C1D 
CONECT      C1A    3 N A  CHA  C2A 
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      C4D    3 N D  CHA  C3D 
CONECT      C1B    3 N B  CHB  C2B 
CONECT      CHB    3 C1B  C4A  HHB 
CONECT      C4A    3 N A  CHB  C3A 
CONECT      C1C    3 N C  CHC  C2C 
CONECT      CHC    3 C1C  C4B  HHC 
CONECT      C4B    3 N B  CHC  C3B 
CONECT      C1D    3 N D  CHD  C2D 
CONECT      CHD    3 C1D  C4C  HHD 
CONECT      C4C    3 N C  CHD  C3C 
CONECT      C2A    3 C1A  CAA  C3A 
CONECT      CAA    4 C2A  CBA  HAA 2HAA 
CONECT      C3A    3 C4A  C2A  CMA 
CONECT      CMA    4 C3A  HMA 2HMA 3HMA 
CONECT      CBA    4 CAA  CGA  HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    2 CGA AHO1 
CONECT      O2A    1 CGA 
CONECT      C2B    3 C1B  CMB  C3B 
CONECT      CMB    4 C2B  HMB 2HMB 3HMB 
CONECT      C3B    3 C4B  C2B  CAB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB  HBB 2HBB 
CONECT      C2C    3 C1C  CMC  C3C 
CONECT      CMC    4 C2C  HMC 2HMC 3HMC 
CONECT      C3C    3 C4C  C2C  CAC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC  HBC 2HBC 
CONECT      C2D    3 C1D  CMD  C3D 
CONECT      CMD    4 C2D  HMD 2HMD 3HMD 
CONECT      C3D    3 C4D  C2D  CAD 
CONECT      CAD    4 C3D  CBD  HAD 2HAD 
CONECT      CBD    4 CAD  CGD  HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD DHO2 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT      HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT      HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     AHO1    1 O1A 
CONECT      HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT      HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT      HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT      HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT      HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     DHO2    1 O2D 
END
HET    MHM             75
HETSYN     MHM MESOHEME
HETNAM     MHM [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-
HETNAM   2 MHM 2,18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON
FORMUL      MHM    C34 H32 N4 O4 FE1

RESIDUE   MHN     27
CONECT      O1     2 HO1  C8  
CONECT      C8     4 O1  1H8  2H8   C7  
CONECT      C7     4 C8  1H7  2H7   C6  
CONECT      C6     4 C7  1H6  2H6   C5  
CONECT      C5     4 C6  1H5  2H5   C4  
CONECT      C4     4 C5  1H4  2H4   C2  
CONECT      C2     4 C4   H2   C1   C3  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      HO1    1 O1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    MHN             27
HETSYN     MHN METHYL HEPTANOL
HETNAM     MHN 6-METHYLHEPTAN-1-OL
FORMUL      MHN    C8 H18 O1

RESIDUE   MHO     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     3 CG   CE   OD1 
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      OD1    1 SD  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HXT    1 OXT 
END
HET    MHO             21
HETNAM     MHO S-OXYMETHIONINE
FORMUL      MHO    C5 H11 N1 O3 S1

RESIDUE   MHS     23
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  1HB  2HB  
CONECT      CG     3 CB   ND1  CD2 
CONECT      ND1    3 CG   CE1  CM  
CONECT      CD2    3 CG   NE2  HD2 
CONECT      CE1    3 ND1  NE2  HE1 
CONECT      NE2    2 CD2  CE1 
CONECT      CM     4 ND1 1HM  2HM  3HM  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
xxCONECT      HXT    1 OXT 
END
HET    MHS             23
HETNAM     MHS N1-METHYLATED HISTIDINE
FORMUL      MHS    C7 H11 N3 O2

RESIDUE   MHZ     49
CONECT      N      3 NA  1HN  2HN  
CONECT      NA     3 N    CB  1HNA 
CONECT      CB     4 NA   CC  1HB  2HB  
CONECT      CC     4 CB   CG  1HCC 2HCC 
CONECT      CG     4 CC   ND  1HG  2HG  
CONECT      ND     3 CG   CE   C5* 
CONECT      CE     4 ND  1HE  2HE  3HE  
CONECT      C5*    4 ND   C4* 1H5* 2H5* 
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  1HN6 2HN6 
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 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HNA    1 NA  
END
HET    MHZ             49
HETNAM     MHZ 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE
FORMUL      MHZ    C14 H24 N8 O3

RESIDUE   MI2     34
CONECT      C1     3 C16  C5   C2  
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  H10 
CONECT      C11    3 C6   C10  C12 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    3 C2   C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C17  C16 
CONECT      C16    3 C1   C15  H16 
CONECT      C17    3 C15  N19  N18 
CONECT      N18    2 C17 HN18 
CONECT      N19    3 C17 1H19 2H19 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT     HN18    1 N18 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
END
HET    MI2             34
HETNAM     MI2 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
FORMUL      MI2    C16 H15 N3

RESIDUE   MIA     56
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6   C12  HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   S10 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      S10    2 C2   C11 
CONECT      C11    4 S10 1H11 2H11 3H11 
CONECT      C12    4 N6   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN6    1 N6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    MIA             56
HETNAM     MIA 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      MIA    C16 H26 N5 O7 P1 S1

RESIDUE   MIB     28
CONECT      O1     1 CO  
CONECT      CO     3 O1   CA   CM  
CONECT      CM     4 CO   HM1  HM2  HM3 
CONECT      CA     3 CO   CB   HA  
CONECT      CB     3 CA   CG   HB  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   HD1  NE1 
CONECT      CD2    3 CG   CE3  CE2 
CONECT      NE1    3 CD1  CE2  CN1 
CONECT      CN1    4 NE1  HN1  HN2  HN3 
CONECT      CE2    3 CD2  NE1  CZ2 
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      HH2    1 CH2 
CONECT      HZ3    1 CZ3 
CONECT      HE3    1 CE3 
CONECT      HB     1 CB  
CONECT      HA     1 CA  
CONECT      HM1    1 CM  
CONECT      HM2    1 CM  
CONECT      HM3    1 CM  
CONECT      HD1    1 CD1 
CONECT      HZ2    1 CZ2 
CONECT      HN1    1 CN1 
CONECT      HN2    1 CN1 
CONECT      HN3    1 CN1 
END
HET    MIB             28
HETNAM     MIB (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
FORMUL      MIB    C13 H13 N1 O1

RESIDUE   MIC     24
CONECT      C1     3 O1   O2   C2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   CM2  O7  
CONECT      CM2    4 C2  1HM2 2HM2 3HM2 
CONECT      O7     2 C2   HO7 
CONECT      C3     4 C2   C6   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      HO7    1 O7  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
END
HET    MIC             24
HETNAM     MIC ALPHA-METHYLISOCITRIC ACID
FORMUL      MIC    C7 H10 O7

RESIDUE   MID     68
CONECT      N1     3 C2   C6   C9  
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      N7     3 C8   C20  HN7 
CONECT      C8     4 N7   C9   C11  H8  
CONECT      C9     3 N1   C8   O10 
CONECT      O10    1 C9  
CONECT      C11    4 C8   C12 1H11 2H11 
CONECT      C12    3 C11  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  H16 
CONECT      C17    3 C15  C16  C35 
CONECT      N18    3 C19  S22  H18 
CONECT      C19    4 N18  C20 1H19 2H19 
CONECT      C20    3 N7   C19  O21 
CONECT      O21    1 C20 
CONECT      S22    4 N18  O23  O24  C26 
CONECT      O23    1 S22 
CONECT      O24    1 S22 
CONECT      C25    3 C26  H25  C30 
CONECT      C26    3 S22  C25  C27 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  C31 
CONECT      C29    3 C28  C30  C34 
CONECT      C30    3 C25  C29  H30 
CONECT      C31    3 C28  C32  H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C29  C33  H34 
CONECT      C35    3 C17  N36  N37 
CONECT      N36    2 C35  H36 
CONECT      N37    3 C35 1H37 2H37 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H36    1 N36 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
END
HET    MID             68
HETNAM     MID N==ALPHA==(2-NAPHTHYL-SULFONYL-GLYCYL)-PARA-
HETNAM   2 MID AMIDINOPHENYL-ALANYL-PIPERIDINE
FORMUL      MID    C27 H31 N5 O4 S1

RESIDUE   MIK     35
CONECT      N      3 CA   H1   H2  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     4 CG   CE  1HDC 2HDC 
CONECT      CE     4 CD   NZ  1HEC 2HEC 
CONECT      NZ     2 CE   CI1 
CONECT      CI1    3 NZ   CI2  NI1 
CONECT      CI2    3 CI1  CI3  CI6 
CONECT      NI1    2 CI1  HI1 
CONECT      CI3    3 CI2  CI4  HI3 
CONECT      CI4    3 CI3  NI2  HI4 
CONECT      NI2    2 CI4  CI5 
CONECT      CI5    3 NI2  CI6  HI5 
CONECT      CI6    3 CI2  CI5  HI6 
CONECT      OXT    2 C    HXT 
CONECT      H1     1 N   
CONECT      H2     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT      HI1    1 NI1 
CONECT      HI3    1 CI3 
CONECT      HI6    1 CI6 
CONECT      HI4    1 CI4 
CONECT      HI5    1 CI5 
xxCONECT      HXT    1 OXT 
END
HET    MIK             35
HETNAM     MIK METHYL ISONICOTINIMIDATE LYSINE
FORMUL      MIK    C12 H17 N4 O2

RESIDUE   MIL     25
CONECT      C1     3 C2   C6   C1' 
CONECT      C2     3 C1   C2A  N3  
CONECT      C4     3 C5   N3   O4  
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 C1   C5   H6  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C5A    2 C5   N5A 
CONECT      C1'    3 C1   C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  N4'  H3' 
CONECT      C5'    3 C6'  N4'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      O4     1 C4  
CONECT      N3     3 C2   C4   HN3 
CONECT      N5A    1 C5A 
CONECT      N4'    2 C3'  C5' 
CONECT      H6     1 C6  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      HN3    1 N3  
END
HET    MIL             25
HETNAM     MIL MILRINONE
FORMUL      MIL    C12 H9 N3 O1

RESIDUE   MIM     95
CONECT      CIB    4 CBB 1HIB 2HIB 3HIB 
CONECT      NGB    2 CBB  CDB 
CONECT      CBB    3 CIB  NGB  NAB 
CONECT      NAB    3 CBB  CEB  C9B 
CONECT      CEB    3 NAB  CDB  HEB 
CONECT      CDB    3 NGB  CEB  HDB 
CONECT      C9B    4 NAB  C8B 1H9B 2H9B 
CONECT      C8B    4 C9B  C7B 1H8B 2H8B 
CONECT      C7B    4 C8B  C6B 1H7B 2H7B 
CONECT      C6B    4 C7B  C3B 1H6B 2H6B 
CONECT      C3B    3 C6B  C2B  C4B 
CONECT      C2B    3 C3B  C1B  H2B 
CONECT      C1B    3 C2B  C0B  H1B 
CONECT      C0B    3 C1B  C5B  CAB 
CONECT      C5B    3 C0B  C4B  H5B 
CONECT      C4B    3 C3B  C5B  H4B 
CONECT      CAB    4 C0B  CB  1HAB 2HAB 
CONECT      CB     3 CAB  OB   NS  
CONECT      OB     1 CB  
CONECT      NS     3 CB   CAS  HNS 
CONECT      CAS    4 NS   CS   CBS  HAS 
CONECT      CS     3 CAS  OS   NK  
CONECT      OS     1 CS  
CONECT      CBS    4 CAS  OGS 1HBS 2HBS 
CONECT      OGS    2 CBS SHOG 
CONECT      NK     3 CS   CAK  HNK 
CONECT      CAK    4 NK   CK   CBK  HAK 
CONECT      CK     3 CAK  OK   NY  
CONECT      OK     1 CK  
CONECT      CBK    4 CAK  CGK 1HBK 2HBK 
CONECT      CGK    4 CBK  CDK 1HGK 2HGK 
CONECT      CDK    4 CGK  CEK 1HDK 2HDK 
CONECT      CEK    4 CDK  NZK 1HEK 2HEK 
CONECT      NZK    3 CEK 1HNZ 2HNZ 
CONECT      NY     3 CK   CAY  HNY 
CONECT      CAY    4 NY   CBY 1HAY 2HAY 
CONECT      CBY    4 CAY  CGY 1HBY 2HBY 
CONECT      CGY    4 CBY  CKY  CDY  HGY 
CONECT      CKY    4 CGY  CHY 1HKY 2HKY 
CONECT      CHY    4 CKY  CZY 1HHY 2HHY 
CONECT      CZY    4 CHY  CEY 1HZY 2HZY 
CONECT      CEY    4 CZY  CDY 1HEY 2HEY 
CONECT      CDY    4 CGY  CEY 1HDY 2HDY 
CONECT      H2B    1 C2B 
CONECT      H1B    1 C1B 
CONECT      H5B    1 C5B 
CONECT      H4B    1 C4B 
CONECT     1HIB    1 CIB 
CONECT     2HIB    1 CIB 
CONECT     3HIB    1 CIB 
CONECT      HEB    1 CEB 
CONECT      HDB    1 CDB 
CONECT     1H9B    1 C9B 
CONECT     2H9B    1 C9B 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT      HNS    1 NS  
CONECT      HAS    1 CAS 
CONECT     1HBS    1 CBS 
CONECT     2HBS    1 CBS 
CONECT     SHOG    1 OGS 
CONECT      HNK    1 NK  
CONECT      HAK    1 CAK 
CONECT     1HBK    1 CBK 
CONECT     2HBK    1 CBK 
CONECT     1HGK    1 CGK 
CONECT     2HGK    1 CGK 
CONECT     1HDK    1 CDK 
CONECT     2HDK    1 CDK 
CONECT     1HEK    1 CEK 
CONECT     2HEK    1 CEK 
CONECT     1HNZ    1 NZK 
CONECT     2HNZ    1 NZK 
CONECT      HNY    1 NY  
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     1HBY    1 CBY 
CONECT     2HBY    1 CBY 
CONECT      HGY    1 CGY 
CONECT     1HKY    1 CKY 
CONECT     2HKY    1 CKY 
CONECT     1HHY    1 CHY 
CONECT     2HHY    1 CHY 
CONECT     1HZY    1 CZY 
CONECT     2HZY    1 CZY 
CONECT     1HEY    1 CEY 
CONECT     2HEY    1 CEY 
CONECT     1HDY    1 CDY 
CONECT     2HDY    1 CDY 
END
HET    MIM             95
HETNAM     MIM [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]
HETNAM   2 MIM PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE
FORMUL      MIM    C33 H52 N6 O4

RESIDUE   MIN     62
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C1     4 N1   C2   C6   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C7   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C4   N7  1H7  2H7  
CONECT      N7     3 C7   C8   HN7 
CONECT      C8     3 N7   C9   O8  
CONECT      O8     1 C8  
CONECT      C9     4 C8   C10  N9   H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N9  1H12 2H12 
CONECT      N9     3 C9   C12  C13 
CONECT      C13    3 N9   C15  O13 
CONECT      O13    1 C13 
CONECT      C14    4 N13 1H14 2H14 3H14 
CONECT      N13    3 C14  C15  HN3 
CONECT      C15    4 C13  N13  C16  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN7    1 N7  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HN3    1 N13 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
END
HET    MIN             62
HETNAM     MIN METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE
FORMUL      MIN    C22 H34 N4 O2

RESIDUE   MIP     15
CONECT      P      3 OA1  O3   O2B 
CONECT      OA1    2 P    HOA 
CONECT      O3     1 P   
CONECT      O2B    2 P    C2B 
CONECT      C2B    4 O2B  H2B  C1B  C3B 
CONECT      C1B    4 C2B 1H1B 2H1B 3H1B 
CONECT      C3B    4 C2B 1H3B 2H3B 3H3B 
xxCONECT      HOA    1 OA1 
CONECT      H2B    1 C2B 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     3H1B    1 C1B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     3H3B    1 C3B 
END
HET    MIP             15
HETNAM     MIP MONOISOPROPYL ESTER PHOSPHONIC ACID GROUP
FORMUL      MIP    C3 H8 O3 P1

RESIDUE   MIS     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   P   
CONECT      P      4 OG   O1P  O2P  O3P 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    1 P   
CONECT      O3P    2 P    C1  
CONECT      C1     4 O3P  C2   C3   H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT     1HOP    1 O1P 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
xxCONECT      HXT    1 OXT 
END
HET    MIS             28
HETNAM     MIS MONOISOPROPYLPHOSPHORYLSERINE
FORMUL      MIS    C6 H14 N1 O6 P1

RESIDUE   MIT     71
CONECT      C1     3 C2   C10  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   C7  1H6  2H6  
CONECT      C7     4 C6   C8   C23  H7  
CONECT      C8     4 C7   N9  1H8  2H8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    3 C1   C5   N9  
CONECT      S11    4 C1   N12  O24  O25 
CONECT      N12    3 S11  C13  HN2 
CONECT      C13    4 N12  C14  C16  H13 
CONECT      C14    3 C13  O15  N26 
CONECT      O15    1 C14 
CONECT      C16    4 C13  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  N19 1H18 2H18 
CONECT      N19    3 C18  C20 9HN1 
CONECT      C20    3 N19  N21  N22 
CONECT      N21    2 C20  HN1 
CONECT      N22    3 C20 1HN2 2HN2 
CONECT      C23    4 C7  1H23 2H23 3H23 
CONECT      O24    1 S11 
CONECT      O25    1 S11 
CONECT      N26    3 C14  C27  C31 
CONECT      C27    4 N26  C28  C32  H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30  C35  H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 N26  C30 1H31 2H31 
CONECT      C32    3 C27  O33  O34 
CONECT      O33    1 C32 
CONECT      O34    2 C32  HO3 
CONECT      C35    4 C29 1H35 2H35 3H35 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN9    1 N9  
CONECT      HN2    1 N12 
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     9HN1    1 N19 
CONECT      HN1    1 N21 
CONECT     1HN2    1 N22 
CONECT     2HN2    1 N22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
xxCONECT      HO3    1 O34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    MIT             71
HETSYN     MIT MD-805; MITSUBISHI INHIBITOR
HETNAM     MIT ARGATROBAN
FORMUL      MIT    C23 H36 N6 O5 S1

RESIDUE   MIU     66
CONECT      C1     3 S11  C2   C10 
CONECT      S11    4 C1   N12  O24  O25 
CONECT      N12    3 S11  C13  H12 
CONECT      C13    4 N12  C14  C16  H13 
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      C14    3 C13  O15  N26 
CONECT      O15    1 C14 
CONECT      N26    3 C14  C27  C31 
CONECT      C27    4 N26  C28 1H27 2H27 
CONECT      C28    4 C27  N29 1H28 2H28 
CONECT      N29    3 C28  C30  C32 
CONECT      C30    4 N29  C31 1H30 2H30 
CONECT      C31    4 N26  C30 1H31 2H31 
CONECT      C32    4 N29  C33 1H32 2H32 
CONECT      C16    4 C13  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  N19 1H18 2H18 
CONECT      N19    2 C18  C20 
CONECT      C20    3 N19  N21  N22 
CONECT      N21    3 C20 1H21 2H21 
CONECT      N22    3 C20 1H22 2H22 
CONECT      C33    4 C32  C8  1H33 2H33 
CONECT      C8     4 C33  N9  1H8C 2H8C 
CONECT      N9     3 C8  1H9N 2H9N 
CONECT      H2     1 C2  
CONECT      H10    1 C10 
CONECT      H12    1 N12 
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9N    1 N9  
CONECT     2H9N    1 N9  
END
HET    MIU             66
HETSYN     MIU L-ARGININE TEMPLATE INHIBITOR CS107
HETNAM     MIU N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-
HETNAM   2 MIU 4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)
HETNAM   3 MIU BENZENESULFONAMIDE
FORMUL      MIU    C20 H32 N7 O3 F3 S1

RESIDUE   MIX     60
CONECT      OAC    2 CAK  HAC 
CONECT      CAK    4 OAC  CAM 1HAK 2HAK 
CONECT      CAM    4 CAK  NAS 1HAM 2HAM 
CONECT      NAS    3 CAM  CAO  HAS 
CONECT      CAO    4 NAS  CAQ 1HAO 2HAO 
CONECT      CAQ    4 CAO  NAU 1HAQ 2HAQ 
CONECT      NAU    3 CAQ  CAY  HAU 
CONECT      CAY    3 NAU  CAI  CBE 
CONECT      CAI    3 CAY  CAJ  HAI 
CONECT      CAJ    3 CAI  CAZ  HAJ 
CONECT      CBE    3 CAY  CBA  CBF 
CONECT      CBA    3 CBE  CBC  OAA 
CONECT      OAA    1 CBA 
CONECT      CBC    3 CBA  CAW  CBD 
CONECT      CAW    3 CBC  CAG  OAE 
CONECT      OAE    2 CAW  HAE 
CONECT      CAG    3 CAW  CAH  HAG 
CONECT      CAH    3 CAG  CAX  HAH 
CONECT      CAX    3 CAH  CBD  OAF 
CONECT      OAF    2 CAX  HAF 
CONECT      CBD    3 CBC  CAX  CBB 
CONECT      CBB    3 CBD  CBF  OAB 
CONECT      OAB    1 CBB 
CONECT      CBF    3 CBE  CBB  CAZ 
CONECT      CAZ    3 CAJ  CBF  NAV 
CONECT      NAV    3 CAZ  CAR  HAV 
CONECT      CAR    4 NAV  CAP 1HAR 2HAR 
CONECT      CAP    4 CAR  NAT 1HAP 2HAP 
CONECT      NAT    3 CAP  CAN  HAT 
CONECT      CAN    4 NAT  CAL 1HAN 2HAN 
CONECT      CAL    4 CAN  OAD 1HAL 2HAL 
CONECT      OAD    2 CAL  HAD 
CONECT      HAC    1 OAC 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HAS    1 NAS 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT      HAU    1 NAU 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
CONECT      HAV    1 NAV 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT      HAT    1 NAT 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HAD    1 OAD 
CONECT      HAF    1 OAF 
CONECT      HAH    1 CAH 
CONECT      HAG    1 CAG 
CONECT      HAE    1 OAE 
END
HET    MIX             60
HETSYN     MIX MITOXANTRONE, 1,4-DIHYDROXY-5,8-BIS({2-[(2-
HETSYN   2 MIX HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE
HETNAM     MIX 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}
HETNAM   2 MIX AMINO)-9,10-ANTHRACENEDIONE
FORMUL      MIX    C22 H28 N4 O6

RESIDUE   MIY     60
CONECT      O8     1 C21 
CONECT      C21    3 O8   C2   N2  
CONECT      N2     3 C21 1HN2 2HN2 
CONECT      C2     3 C21  C1   C3  
CONECT      C1     3 C2   C18  O1  
CONECT      O1     1 C1  
CONECT      C3     3 C2   O2   C4  
CONECT      O2     2 C3   HO2 
CONECT      C4     4 C3   H4   N1   C5  
CONECT      N1     3 C4   C20  C19 
CONECT      C20    4 N1  1H20 2H20 3H20 
CONECT      C19    4 N1  1H19 2H19 3H19 
CONECT      C5     4 C4   C18  H5   C6  
CONECT      C18    4 C1   C5   C17  O7  
CONECT      O7     2 C18  HO7 
CONECT      C17    3 C18  C16  O6  
CONECT      O6     2 C17  HO6 
CONECT      C16    3 C17  C15  C7  
CONECT      C7     4 C16  C6   H7   C8  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C15    3 C16  C14  O5  
CONECT      O5     1 C15 
CONECT      C14    3 C15  C9   C13 
CONECT      C9     3 C14  C10  C8  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C13    3 C14  O4   C12 
CONECT      O4     2 C13  HO4 
CONECT      C12    3 C13  H12  C11 
CONECT      C11    3 C12  H11  C10 
CONECT      C10    3 C9   C11  N7  
CONECT      N7     3 C10  CN7  C71 
CONECT      CN7    4 N7  1HN7 2HN7 3HN7 
CONECT      C71    4 N7  1H71 2H71 3H71 
CONECT      HO4    1 O4  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT     1HN7    1 CN7 
CONECT     2HN7    1 CN7 
CONECT     3HN7    1 CN7 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     3H71    1 C71 
CONECT      HO6    1 O6  
CONECT      HO7    1 O7  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HO2    1 O2  
CONECT      H4     1 C4  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    MIY             60
HETSYN     MIY MINOCYCLINE
HETNAM     MIY (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-
HETNAM   2 MIY TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-
HETNAM   3 MIY OCTAHYDROTETRACENE-2-CARBOXAMIDE
FORMUL      MIY    C23 H27 N3 O7

RESIDUE   MJI     76
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      O1     2 C1   C11 
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2   P2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   C31 
CONECT      C31    4 O3   C32 1H31 2H31 
CONECT      C32    4 C31  F31  F32  F33 
CONECT      F31    1 C32 
CONECT      F32    1 C32 
CONECT      F33    1 C32 
CONECT      P2     4 O2   O21  O22  O23 
CONECT      O21    1 P2  
CONECT      O22    2 P2  1HO2 
CONECT      C2P    4 O23 1H2P 2H2P 3H2P 
CONECT      O23    2 P2   C2P 
CONECT      C11    4 O1   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
xxCONECT     1HO2    1 O22 
CONECT     1H2P    1 C2P 
CONECT     2H2P    1 C2P 
CONECT     3H2P    1 C2P 
END
HET    MJI             76
HETSYN     MJI MJ33 INHIBITOR
HETNAM     MJI 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE
HETNAM   2 MJI METHANE
FORMUL      MJI    C22 H44 O6 F3 P1

RESIDUE   MK1     92
CONECT      N1     3 C1   C9   C31 
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   C3   N3   H2  
CONECT      C3     3 C2   N2   O1  
CONECT      O1     1 C3  
CONECT      N2     3 C3   C4   HN2 
CONECT      C4     4 N2   C5   C6   C7  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      N3     3 C2   C8   C10 
CONECT      C8     4 N3   C9  1H8  2H8  
CONECT      C9     4 N1   C8  1H9  2H9  
CONECT      C10    4 N3   C11 1H10 2H10 
CONECT      C11    4 C10  C12  O2   H11 
CONECT      O2     2 C11  HO2 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C21  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
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  N4   O3  
CONECT      O3     1 C21 
CONECT      N4     3 C21  C22  HN4 
CONECT      C22    4 N4   C23  C30  H22 
CONECT      C23    4 C22  C24  O4   H23 
CONECT      O4     2 C23  HO4 
CONECT      C24    4 C23  C25 1H24 2H24 
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 C22  C25  C29 
CONECT      C31    4 N1   C32 1H31 2H31 
CONECT      C32    3 C31  C33  C36 
CONECT      C33    3 C32  N5   H33 
CONECT      N5     2 C33  C34 
CONECT      C34    3 N5   C35  H34 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C32  C35  H36 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      HO2    1 O2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      HN4    1 N4  
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      HO4    1 O4  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
END
HET    MK1             92
HETSYN     MK1 INDINAVIR
HETNAM     MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY
HETNAM   2 MK1 BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)
HETNAM   3 MK1 -HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE
FORMUL      MK1    C36 H47 N5 O4

RESIDUE   MKC     44
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     3 N8   C12  C13 
CONECT      N8     3 C7   C9   C17 
CONECT      C9     3 N8   N10  O9  
CONECT      O9     1 C9  
CONECT      N10    3 C9   C11  HN1 
CONECT      C11    3 N10  C12  O11 
CONECT      O11    1 C11 
CONECT      C12    3 C7   C11  C14 
CONECT      C13    4 C1   C7  1H13 2H13 
CONECT      C14    4 C12  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    4 N8   O17 1H17 2H17 
CONECT      O17    2 C17  C18 
CONECT      C18    4 O17  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN1    1 N10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    MKC             44
HETNAM     MKC 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL
FORMUL      MKC    C17 H22 N2 O3

RESIDUE   MKE     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    2 CD   HE1 
CONECT      OE2    1 CD  
CONECT      C      3 CA   CMK  O   
CONECT      O      1 C   
CONECT      CMK    4 C   1HMK 2HMK 3HMK 
CONECT     1HMK    1 CMK 
CONECT     2HMK    1 CMK 
CONECT     3HMK    1 CMK 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HE1    1 OE1 
END
HET    MKE             21
HETSYN     MKE METHYLKETONE GLUTAMATE
HETNAM     MKE (4S)-4-AMINO-5-OXOHEXANOIC ACID
FORMUL      MKE    C6 H11 N1 O3

RESIDUE   MLA     11
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    2 C1   H1A 
CONECT      O1B    1 C1  
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     3 C2   O3A  O3B 
CONECT      O3A    1 C3  
CONECT      O3B    2 C3   H3B 
CONECT      H1A    1 O1A 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
xxCONECT      H3B    1 O3B 
END
HET    MLA             11
HETSYN     MLA DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID;
HETSYN   2 MLA METAHNEDICARBOXYLIC ACID
HETNAM     MLA MALONIC ACID
FORMUL      MLA    C3 H4 O4

RESIDUE   MLC     92
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  1HN6 2HN6 
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'  P3  
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
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 1HPB 2HPB 
CONECT      CPA    4 CPB  CP7  CP9  CP8 
CONECT      CP7    4 CPA  OP3  CP6  HP7 
CONECT      CP9    4 CPA 1HP9 2HP9 3HP9 
CONECT      CP8    4 CPA 1HP8 2HP8 3HP8 
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 1HP5 2HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2  HP1 
CONECT      CP2    4 NP1  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  S   1HP1 2HP1 
CONECT      S      2 CP1  CM1 
CONECT      P3     4 O3'  O31  O32  O33 
CONECT      O31    2 P3   H31 
CONECT      O32    2 P3   H32 
CONECT      O33    1 P3  
CONECT      CM1    3 S    CM2  OM2 
CONECT      CM2    4 CM1  CM3 1HM2 2HM2 
CONECT      CM3    3 CM2  OM3  OM4 
CONECT      OM2    1 CM1 
CONECT      OM3    2 CM3  HO3 
CONECT      OM4    1 CM3 
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      H12    1 O12 
xxCONECT      H22    1 O22 
xxCONECT      H31    1 O31 
xxCONECT      H32    1 O32 
CONECT     1HPB    1 CPB 
CONECT     2HPB    1 CPB 
CONECT     1HP8    1 CP8 
CONECT     2HP8    1 CP8 
CONECT     3HP8    1 CP8 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     3HP9    1 CP9 
CONECT      HP7    1 CP7 
CONECT      HP3    1 OP3 
CONECT      HP2    1 NP2 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT      HP1    1 NP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
xxCONECT      HO3    1 OM3 
END
HET    MLC             92
HETNAM     MLC MALONYL-COENZYME A
FORMUL      MLC    C24 H38 N7 O19 P3 S1

RESIDUE   MLD    123
CONECT      CAA    4 CAB 1HAA 2HAA 3HAA 
CONECT      CAB    3 CAA  N2   OAC 
CONECT      OAC    1 CAB 
CONECT      N2     3 CAB  C2   HN2 
CONECT      C2     4 N2   C3   C1   H2  
CONECT      C3     4 C2   C4   H3   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O5   H5   C6  
CONECT      C6     4 C5  1H6  2H6   O6  
CONECT      O6     2 C6   HO6 
CONECT      O5     2 C5   C1  
CONECT      C1     4 C2   O5   O1   H1  
CONECT      O1     2 C1   CA4 
CONECT      CA4    4 O1   CA3  HA4  CA5 
CONECT      CA5    4 CA4  HA5  OA5  CA6 
CONECT      OA5    2 CA5  CA1 
CONECT      CA6    4 CA5  OA6 1HA6 2HA6 
CONECT      OA6    2 CA6  CA1 
CONECT      CA1    4 OA5  OA6  HA1  CA2 
CONECT      CA2    4 CA1  CA3  HA2  NAD 
CONECT      NAD    3 CA2 HNAD  CAE 
CONECT      CAE    3 NAD  OAG  CAF 
CONECT      CAF    4 CAE 1HAF 2HAF 3HAF 
CONECT      OAG    1 CAE 
CONECT      CA3    4 CA4  CA2  OAH  HA3 
CONECT      OAH    2 CA3  CAI 
CONECT      CAI    4 OAH  CAL  HAI  CAJ 
CONECT      CAJ    4 CAI 1HAJ 2HAJ 3HAJ 
CONECT      CAL    3 CAI  N    OAM 
CONECT      OAM    1 CAL 
CONECT      N      3 CAL  CA   HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   NAN  O   
CONECT      O      1 C   
CONECT      NAN    3 C    CAO HNAN 
CONECT      CAO    4 NAN  CBB  HAO  CAP 
CONECT      CAP    3 CAO  OAQ  OBA 
CONECT      OBA    2 CAP HOBA 
CONECT      OAQ    1 CAP 
CONECT      CBB    4 CAO  CBC 1HBB 2HBB 
CONECT      CBC    4 CBB  CBD 1HBC 2HBC 
CONECT      CBD    3 CBC  NBF  OBE 
CONECT      OBE    1 CBD 
CONECT      NBF    3 CBD  CBG HNBF 
CONECT      CBG    4 NBF  CBH  HBG  CBP 
CONECT      CBH    3 CBG  NBJ  OBI 
CONECT      OBI    1 CBH 
CONECT      NBJ    3 CBH  CBK HNBJ 
CONECT      CBK    4 NBJ  CBM  HBK  CBL 
CONECT      CBL    4 CBK 1HBL 2HBL 3HBL 
CONECT      CBM    3 CBK  OBN  OBO 
CONECT      OBO    1 CBM 
CONECT      OBN    2 CBM HOBN 
CONECT      CBP    4 CBG 1HBP 2HBP  CBQ 
CONECT      CBQ    4 CBP 1HBQ 2HBQ  CBR 
CONECT      CBR    4 CBQ 1HBR 2HBR  CBS 
CONECT      CBS    4 CBR  HBS  NBW  CBT 
CONECT      CBT    3 CBS  OBV  OBU 
CONECT      OBV    1 CBT 
CONECT      OBU    2 CBT HOBU 
CONECT      NBW    3 CBS 1HBW 2HBW 
xxCONECT     HOBN    1 OBN 
CONECT      HBK    1 CBK 
CONECT     HNBJ    1 NBJ 
CONECT      HBG    1 CBG 
CONECT     HNBF    1 NBF 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT      HAO    1 CAO 
CONECT     HNAN    1 NAN 
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT      HAI    1 CAI 
CONECT      HA3    1 CA3 
CONECT      HA4    1 CA4 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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      HN2    1 N2  
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      HA5    1 CA5 
CONECT      HA1    1 CA1 
CONECT     1HA6    1 CA6 
CONECT     2HA6    1 CA6 
CONECT      HA2    1 CA2 
CONECT     HNAD    1 NAD 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     3HAF    1 CAF 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     3HAJ    1 CAJ 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT     HOBA    1 OBA 
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     1HBQ    1 CBQ 
CONECT     2HBQ    1 CBQ 
CONECT     1HBR    1 CBR 
CONECT     2HBR    1 CBR 
CONECT      HBS    1 CBS 
CONECT     1HBW    1 NBW 
CONECT     2HBW    1 NBW 
xxCONECT     HOBU    1 OBU 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT     3HBL    1 CBL 
END
HET    MLD            123
HETSYN     MLD 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-
HETSYN   2 MLD ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY
HETSYN   3 MLD -BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-
HETSYN   4 MLD DIAMINOPIMELYL-D-ALANINE
HETNAM     MLD GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-
HETNAM   2 MLD MESO-A2PM-D-ALA
FORMUL      MLD    C37 H59 N7 O20

RESIDUE   MLE     25
CONECT      N      3 CA   CN   HN  
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HXT    1 OXT 
END
HET    MLE             25
HETNAM     MLE N-METHYLLEUCINE
FORMUL      MLE    C7 H15 N1 O2

RESIDUE   MLG     32
CONECT      C06    3 C01  H06  C05 
CONECT      C05    3 C06  H05  C04 
CONECT      C04    3 C05 CL08  C03 
CONECT     CL08    1 C04 
CONECT      C03    3 C04  H03  C02 
CONECT      C02    3 C03  C01 CL07 
CONECT     CL07    1 C02 
CONECT      C01    3 C06  C02  O09 
CONECT      O09    2 C01  C10 
CONECT      C11    4 C12 1H11 2H11  C10 
CONECT      C10    4 O09  C11 1H10 2H10 
CONECT      C12    4 C11  N13 1H12 2H12 
CONECT      N13    3 C12  C14  C17 
CONECT      C17    4 N13 1H17 2H17 3H17 
CONECT      C14    4 N13  C15 1H14 2H14 
CONECT      C15    2 C14  C16 
CONECT      C16    2 C15  H16 
CONECT      H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H06    1 C06 
CONECT      H05    1 C05 
CONECT      H03    1 C03 
END
HET    MLG             32
HETSYN     MLG N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE
HETNAM     MLG N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-
HETNAM   2 MLG YNYLAMINE
FORMUL      MLG    C13 H15 N1 O1 CL2

RESIDUE   MLI      9
CONECT      C1     4 C2   C3  1H1  2H1  
CONECT      C2     3 C1   O6   O7  
CONECT      C3     3 C1   O8   O9  
CONECT      O6     1 C2  
CONECT      O7     1 C2  
CONECT      O8     1 C3  
CONECT      O9     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    MLI              9
HETNAM     MLI MALONATE ION
FORMUL      MLI    C3 H2 O4 2-

RESIDUE   MLK     99
CONECT      O8     1 C8  
CONECT      C8     3 O8   C9   N7  
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C12  C11  H10 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C11    3 C10  O11  N7  
CONECT      O11    1 C11 
CONECT      N7     3 C8   C11  C6  
CONECT      C6     3 N7   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   C13 
CONECT      C13    3 C1   O13  O14 
CONECT      O13    1 C13 
CONECT      O14    2 C13  C15 
CONECT      C15    4 O14  C16 1H15 2H15 
CONECT      C16    4 C15  C21  C17  C23 
CONECT      C21    4 C16  C20 1H21 2H21 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  O19  C18  H19 
CONECT      O19    2 C19  C22 
CONECT      C22    4 O19 1H22 2H22 3H22 
CONECT      C18    4 C19  C17  C26  C30 
CONECT      C17    4 C16  C18  C28  H17 
CONECT      C26    4 C18  N23  C27  H26 
CONECT      N23    3 C26  C24  C23 
CONECT      C24    4 N23  C25 1H24 2H24 
CONECT      C25    4 C24 1H25 3H25 2H25 
CONECT      C23    4 C16  N23 1H23 2H23 
CONECT      C30    4 C18  C33  C31  H30 
CONECT      C33    4 C30  C34 1H33 2H33 
CONECT      C34    4 C33  C35  C38  H34 
CONECT      C35    4 C34  O35  C36  H35 
CONECT      O35    2 C35  C37 
CONECT      C37    4 O35 1H37 2H37 3H37 
CONECT      C36    4 C35  C32 1H36 2H36 
CONECT      C31    4 C30  C38  C32  H31 
CONECT      C38    4 C34  C31  O38  H38 
CONECT      O38    2 C38  C39 
CONECT      C39    4 O38 1H39 2H39 3H39 
CONECT      C32    4 C36  C31  O32  C27 
CONECT      O32    2 C32  H32 
CONECT      C27    4 C26  C32  O27  C28 
CONECT      O27    2 C27  H27 
CONECT      C28    4 C17  C27  O28  H28 
CONECT      O28    2 C28  C29 
CONECT      C29    4 O28 1H29 2H29 3H29 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H17    1 C17 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H26    1 C26 
CONECT      H30    1 C30 
CONECT      H28    1 C28 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H31    1 C31 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H38    1 C38 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H32    1 O32 
CONECT      H27    1 O27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
END
HET    MLK             99
HETNAM     MLK METHYLLYCACONITINE
FORMUL      MLK    C37 H50 N2 O10

RESIDUE   MLL     25
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD2  CD1  HG  
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      C      3 CA   O    O9  
CONECT      O      1 C   
CONECT      O9     2 C    C10 
CONECT      C10    4 O9  1H10 2H10 3H10 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    MLL             25
HETNAM     MLL METHYL L-LEUCINATE
FORMUL      MLL    C7 H15 N1 O2

RESIDUE   MLM     12
CONECT      C1     3 O1   O2   C2  
CONECT      O1     2 C1   H1  
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   O3   N6  
CONECT      O3     1 C3  
CONECT      N6     3 C3  1H6N 2H6N 
CONECT      H1     1 O1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
END
HET    MLM             12
HETNAM     MLM 3-AMINO-3-OXOPROPANOIC ACID
FORMUL      MLM    C3 H5 N1 O3

RESIDUE   MLN     58
CONECT      O3     2 P1  3HOP 
CONECT      P1     4 O3   O1   O2   O4  
CONECT      O1     1 P1  
CONECT      O2     2 P1   C5  
CONECT      O4     2 P1  4HOP 
CONECT      C5     4 O2   C6   C7  1HC5 
CONECT      C6     3 C5   O11  N12 
CONECT      C7     4 C5   C8  1HC7 2HC7 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      O11    1 C6  
CONECT      N12    3 C6   C13 HN12 
CONECT      C13    4 N12  C14  C18 HC13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  C17 HC15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C18    3 C13  N19  O20 
CONECT      N19    3 C18  C21 HN19 
CONECT      O20    1 C18 
CONECT      C21    3 N19  C22  C26 
CONECT      C22    3 C21  C23 HC22 
CONECT      C23    3 C22  C24 HC23 
CONECT      C24    3 C23  C25  N27 
CONECT      C25    3 C24  C26 HC25 
CONECT      C26    3 C21  C25 HC26 
CONECT      N27    3 C24  O28  O29 
CONECT      O28    1 N27 
CONECT      O29    1 N27 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC5    1 C5  
CONECT     HN12    1 N12 
CONECT     HC13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     HC15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     HN19    1 N19 
CONECT     HC22    1 C22 
CONECT     HC23    1 C23 
CONECT     HC25    1 C25 
CONECT     HC26    1 C26 
xxCONECT     3HOP    1 O3  
xxCONECT     4HOP    1 O4  
END
HET    MLN             58
HETNAM     MLN (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE
FORMUL      MLN    C18 H28 N3 O8 P1

RESIDUE   MLP     15
CONECT      C1     4 C2   C3  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C1   C2   P5   N4  
CONECT      N4     3 C3  1HN4 2HN4 
CONECT      P5     4 C3   O6   O7   O8  
CONECT      O6     2 P5   HO6 
CONECT      O7     1 P5  
CONECT      O8     1 P5  
xxCONECT      HO6    1 O6  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    MLP             15
HETNAM     MLP 1-AMINOCYCLOPROPYLPHOSPHONATE
FORMUL      MLP    C3 H7 N1 O3 P1 1-

RESIDUE   MLR     66
CONECT      C1A    4 C2A  O1X  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 1H6A 2H6A 
CONECT      O1X    2 C1A  H1X 
CONECT      O2A    2 C2A 2HOA 
CONECT      O3A    2 C3A 3HOA 
CONECT      O4A    2 C4A  C1B 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A 6HOA 
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 1H6B 2H6B 
CONECT      O2B    2 C2B 2HOB 
CONECT      O3B    2 C3B 3HOB 
CONECT      O4B    2 C4B  C1C 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B 6HOB 
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 1H6C 2H6C 
CONECT      O2C    2 C2C 2HOC 
CONECT      O3C    2 C3C 3HOC 
CONECT      O4C    2 C4C 4HOC 
CONECT      O5C    2 C1C  C5C 
CONECT      O6C    2 C6C 6HOC 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H1X    1 O1X 
CONECT     2HOA    1 O2A 
CONECT     3HOA    1 O3A 
CONECT     6HOA    1 O6A 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
CONECT     6HOB    1 O6B 
CONECT      H1C    1 C1C 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     2HOC    1 O2C 
CONECT     3HOC    1 O3C 
CONECT     4HOC    1 O4C 
CONECT     6HOC    1 O6C 
END
HET    MLR             66
HETSYN     MLR AMYLOTRIOSE
HETNAM     MLR MALTOTRIOSE
FORMUL      MLR    C18 H32 O16

RESIDUE   MLT     14
CONECT      C1     3 O1   O2   C2  
CONECT      O1     1 C1  
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3   O3   H2  
CONECT      O3     2 C2   HO3 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   O4   O5  
CONECT      O4     1 C4  
CONECT      O5     2 C4   HO5 
CONECT      HO3    1 O3  
xxCONECT      HO5    1 O5  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    MLT             14
HETNAM     MLT MALATE ION
FORMUL      MLT    C4 H5 O5 1-

RESIDUE   MLY     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE   CH1  CH2 
CONECT      CH1    4 NZ  1HC1 2HC1 3HC1 
CONECT      CH2    4 NZ  1HC2 2HC2 3HC2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HC1    1 CH1 
CONECT     2HC1    1 CH1 
CONECT     3HC1    1 CH1 
CONECT     1HC2    1 CH2 
CONECT     2HC2    1 CH2 
CONECT     3HC2    1 CH2 
xxCONECT      HXT    1 OXT 
END
HET    MLY             30
HETNAM     MLY N-DIMETHYL-LYSINE
FORMUL      MLY    C8 H18 N2 O2

RESIDUE   MLZ     27
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE   CM   HZ  
CONECT      CM     4 NZ  1HCM 2HCM 3HCM 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HZ     1 NZ  
CONECT     1HCM    1 CM  
CONECT     2HCM    1 CM  
CONECT     3HCM    1 CM  
xxCONECT      HXT    1 OXT 
END
HET    MLZ             27
HETNAM     MLZ N-METHYL-LYSINE
FORMUL      MLZ    C7 H16 N2 O2

RESIDUE   MM1     39
CONECT     CU1     4 N14  N4   N7   N11 
CONECT      C1     4 N14  C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     4CU1   C3   C5   HN4 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     4CU1   C6   C8   HN7 
CONECT      C8     4 N7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   N11 1H10 2H10 
CONECT      N11    4CU1   C10  C12  H11 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  N14 1H13 2H13 
CONECT      N14    4CU1   C1   C13  H14 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H14    1 N14 
CONECT      H11    1 N11 
CONECT      HN7    1 N7  
CONECT      HN4    1 N4  
END
HET    MM1             39
HETSYN     MM1 CU-CYCLAM
HETNAM     MM1 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)
FORMUL      MM1    C10 H24 N4 CU1 4+

RESIDUE   MM2     92
CONECT     CU1     4 N7   N4   N14  N11 
CONECT      C1     4 C2   N14 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     4CU1   C3   C5   C28 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     4CU1   C6   C8   HN7 
CONECT      C8     4 N7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   N11 1H10 2H10 
CONECT      N11    4CU1   C10  C12  H11 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  N14 1H13 2H13 
CONECT      N14    4CU1   C1   C13  H14 
CONECT     CU2     4 N1   N2   N3   N5  
CONECT      C4     4 C7   N5  1H4  2H4  
CONECT      C7     4 C4   C11 1H7  2H7  
CONECT      C11    4 C7   N1  1H11 2H11 
CONECT      N1     4CU2   C11  C14  C27 
CONECT      C14    4 N1   C15 1H14 2H14 
CONECT      C15    4 C14  N2  1H15 2H15 
CONECT      N2     4CU2   C15  C16  HN2 
CONECT      C16    4 N2   C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  N3  1H18 2H18 
CONECT      N3     4CU2   C18  C19  HN3 
CONECT      C19    4 N3   C20 1H19 2H19 
CONECT      C20    4 C19  N5  1H20 2H20 
CONECT      N5     4CU2   C4   C20  HN5 
CONECT      C21    3 C22  C26  H21 
CONECT      C22    3 C21  C23  C27 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  C28 
CONECT      C26    3 C21  C25  H26 
CONECT      C27    4 N1   C22 1H27 2H27 
CONECT      C28    4 N4   C25 1H28 2H28 
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN5    1 N5  
CONECT      H14    1 N14 
CONECT      HN7    1 N7  
CONECT      H11    1 N11 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H21    1 C21 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
END
HET    MM2             92
HETSYN     MM2 CU-BICYCLAM
HETNAM     MM2 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-
HETNAM   2 MM2 TETRAAZA-CYCLOTETRADECANE]CU(II)2
FORMUL      MM2    C28 H54 N8 CU2

RESIDUE   MM3     46
CONECT      C1     3 C2   C6   S9  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5   O7  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      O7     2 C4   C8  
CONECT      C8     4 O7  1H8  2H8  3H8  
CONECT      S9     4 C1   O10  O11  N12 
CONECT      O10    1 S9  
CONECT      O11    1 S9  
CONECT      N12    3 S9   C13  C18 
CONECT      C13    4 N12  C14  C   1H13 
CONECT      C14    4 C13  S15  C19  C20 
CONECT      S15    2 C14  C16 
CONECT      C16    4 S15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 N12  C17 1H18 2H18 
CONECT      C19    4 C14 1H19 2H19 3H19 
CONECT      C20    4 C14 1H20 2H20 3H20 
CONECT      C      3 C13  NA   OB  
CONECT      NA     3 C    OA   HNA 
CONECT      OA     2 NA   HOA 
CONECT      OB     1 C   
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H5     1 C5  
CONECT     1H3     1 C3  
CONECT     1H6     1 C6  
CONECT     1H2     1 C2  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT      HNA    1 NA  
CONECT      HOA    1 OA  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    MM3             46
HETNAM     MM3 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-
HETNAM   2 MM3 HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
FORMUL      MM3    C15 H22 N2 O5 S2

RESIDUE   MM4      3
CONECT     MO      2 OM1  OM2 
CONECT      OM1    1MO   
CONECT      OM2    1MO   
END
HET    MM4              3
HETNAM     MM4 MOLYBDENUM (IV) OXIDE
FORMUL      MM4    O2 MO1

RESIDUE   MM5     86
CONECT      C13    4 C12 1H13 2H13  N14 
CONECT      N14    3 C13  C1  NI1  
CONECT      C1     4 N14 1H1  2H1   C2  
CONECT     NI1     4 N14  N4   N7   N11 
CONECT      C12    4 C13  N11 1H12 2H12 
CONECT      N11    3NI1   C12  C10 
CONECT      C10    4 N11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   N7  1H8  2H8  
CONECT      N7     3NI1   C8   C6  
CONECT      C6     4 N7   C5  1H6  2H6  
CONECT      C5     4 C6   N4  1H5  2H5  
CONECT      N4     4NI1   C5   C28  C3  
CONECT      C3     4 N4   C2  1H3  2H3  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C4     3 H4   C7   C16 
CONECT      C7     3 C4   H7   C11 
CONECT      C11    3 C7   C14  C28 
CONECT      C14    3 C11  H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C4   C15  C17 
CONECT      C17    4 C16 1H17 2H17  N1  
CONECT      N1     4 C17  C18  C27 NI2  
CONECT      C18    4 N1  1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  N2  
CONECT      N2     3 C19  C20 NI2  
CONECT      C20    4 N2  1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  N3  
CONECT      N3     3 C22  C23 NI2  
CONECT      C23    4 N3  1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  N5  
CONECT      N5     3 C24  C25 NI2  
CONECT      C25    4 N5  1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 N1   C26 1H27 2H27 
CONECT     NI2     4 N1   N2   N3   N5  
CONECT      C28    4 N4   C11 1H28 2H28 
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    MM5             86
HETSYN     MM5 NICKEL(II)XYLYLBICYCLAM
HETNAM     MM5 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-
HETNAM   2 MM5 TETRAAZACYCLOTETRADECANE]NI(II)
FORMUL      MM5    C28 H48 N8 NI2

RESIDUE   MM6     35
CONECT      C13    4 N14  C12 1H13 2H13 
CONECT      N14    3 C13  C1  NI1  
CONECT      C1     4 N14  C2  1H1  2H1  
CONECT     NI1     4 N14  N4   N11  N7  
CONECT      C12    4 C13  N11 1H12 2H12 
CONECT      N11    3NI1   C12  C10 
CONECT      C10    4 N11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   N7  1H8  2H8  
CONECT      N7     3NI1   C8   C6  
CONECT      C6     4 N7   C5  1H6  2H6  
CONECT      C5     4 C6   N4  1H5  2H5  
CONECT      N4     3NI1   C5   C3  
CONECT      C3     4 N4   C2  1H3  2H3  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    MM6             35
HETSYN     MM6 NICKEL(II)(CYCLAM)
HETNAM     MM6 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)
FORMUL      MM6    C10 H20 N4 NI1

RESIDUE   MMA     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  1H6  2H6  
CONECT      C7     4 O1  1H7  2H7  3H7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    MMA             27
HETNAM     MMA O1-METHYL-MANNOSE
FORMUL      MMA    C7 H14 O6

RESIDUE   MMC      5
CONECT     HG      1 C   
CONECT      C      4HG   1H   2H   3H   
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
END
HET    MMC              5
HETNAM     MMC METHYL MERCURY ION
FORMUL      MMC    C1 H3 HG1 1+

RESIDUE   MME     23
CONECT      N      3 CA   H    CM  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      OXT    2 C    HXT 
CONECT      CM     4 N   1HM  2HM  3HM  
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HXT    1 OXT 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    MME             23
HETNAM     MME N-METHYL METHIONINE
FORMUL      MME    C6 H13 N1 O2 S1

RESIDUE   MMI    114
CONECT      C11    4 C15  H11  N1   C12 
CONECT      C12    4 C11  H12  C13  C14 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      N1     3 C11  HN1  C16 
CONECT      C16    3 N1   O12  O13 
CONECT      O12    1 C16 
CONECT      O13    2 C16  C17 
CONECT      C17    4 O13 1H17 2H17  C28 
CONECT      C15    3 C11  N21  O11 
CONECT      O11    1 C15 
CONECT      N21    3 C15  C21  H2  
CONECT      C21    4 N21  C29  H21  C22 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  N22  O22 
CONECT      O22    1 C23 
CONECT      N22    3 C23  C24  H22 
CONECT      C29    3 C21  N3   O21 
CONECT      O21    1 C29 
CONECT      C28    4 C17 1H28 2H28  C27 
CONECT      C27    4 C28 1H27 2H27  C26 
CONECT      C26    4 C27 1H26 2H26  C25 
CONECT      C25    4 C26 1H25 2H25  C24 
CONECT      C24    4 N22  C25 1H24 2H24 
CONECT      N3     3 C29  C31  HN3 
CONECT      C31    4 N3   C32  H1   C33 
CONECT      C32    4 C31  O31  H32  C37 
CONECT      O31    2 C32  H31 
CONECT      C33    4 C31 1H33 2H33  C34 
CONECT      C34    4 C33  H34  C35  C36 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34 1H36 2H36 3H36 
CONECT      C37    4 C32 1H37 2H37  C38 
CONECT      C38    4 C37  H38  C30  C39 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C30    3 C38  O32  N4  
CONECT      O32    1 C30 
CONECT      N4     3 C30  HN4  C41 
CONECT      C41    4 N4   H41  C45  C42 
CONECT      C42    4 C41  H42  C44  C43 
CONECT      C45    3 C41  O4   N5  
CONECT      O4     1 C45 
CONECT      C44    4 C42 1H44 2H44 3H44 
CONECT      C43    4 C42 1H43 2H43 3H43 
CONECT      N5     3 C45  HN5  C51 
CONECT      C51    4 N5  1H51 2H51  C52 
CONECT      C52    3 C51  C53  C57 
CONECT      C57    3 C52  C56  H57 
CONECT      C56    3 C57  C55  H56 
CONECT      C55    3 C56  C54  H55 
CONECT      C54    3 C55  C53  H54 
CONECT      C53    3 C52  C54  H53 
CONECT      H31    1 O31 
CONECT      H32    1 C32 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT      HN4    1 N4  
CONECT      H41    1 C41 
CONECT      HN5    1 N5  
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H53    1 C53 
CONECT      H54    1 C54 
CONECT      H55    1 C55 
CONECT      H56    1 C56 
CONECT      H57    1 C57 
CONECT      H42    1 C42 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H1     1 C31 
CONECT      HN3    1 N3  
CONECT      H21    1 C21 
CONECT      H2     1 N21 
CONECT      H11    1 C11 
CONECT      HN1    1 N1  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H22    1 N22 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
END
HET    MMI            114
HETSYN     MMI MMI-175
HETNAM     MMI N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-
HETNAM   2 MMI METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-
HETNAM   3 MMI 4-YL]-(4S,7S)-4-ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-
HETNAM   4 MMI TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE
FORMUL      MMI    C38 H62 N6 O8

RESIDUE   MMN     34
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C7     4 C8   O7   N1   H7  
CONECT      O7     2 C7   HO7 
CONECT      N1     3 C7   C2   HN1 
CONECT      C2     4 N1   C1   C3   H2  
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
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  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    MMN             34
HETSYN     MMN N-ACETYLMANNOSAMINITOL
HETNAM     MMN 5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMINO}-D-GLUCITOL
FORMUL      MMN    C8 H19 N1 O6

RESIDUE   MMO     29
CONECT      N      3 CA   CN   H   
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     4 CG   NE  1HCD 2HCD 
CONECT      NE     2 CD   CZ  
CONECT      CZ     3 NE   NH2  NH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      CN     4 N   1HC  2HC  3HC  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HC     1 CN  
CONECT     2HC     1 CN  
CONECT     3HC     1 CN  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
xxCONECT      HXT    1 OXT 
END
HET    MMO             29
HETNAM     MMO N~5~-(DIAMINOMETHYLENE)-N~2~-METHYLORNITHINE
FORMUL      MMO    C7 H16 N4 O2

RESIDUE   MMP     83
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      N1     3 C1   C11  C14 
CONECT      C11    3 N1   C12  C45 
CONECT      C12    3 C11  C13  C16 
CONECT      C13    3 C12  C14  C17 
CONECT      C14    3 N1   C13  C15 
CONECT      C15    3 C14  C21  H15 
CONECT      C16    4 C12 1H16 2H16 3H16 
CONECT      C17    4 C13  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      N2     2 C21  C24 
CONECT      C21    3 C15  N2   C22 
CONECT      C22    3 C21  C23  C26 
CONECT      C23    3 C22  C24  C27 
CONECT      C24    3 N2   C23  C25 
CONECT      C25    3 C24  C31  H25 
CONECT      C26    4 C22 1H26 2H26 3H26 
CONECT      C27    4 C23  C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      N3     3 C31  C34  HN3 
CONECT      C31    3 C25  N3   C32 
CONECT      C32    3 C31  C33  C36 
CONECT      C33    3 C32  C34  C37 
CONECT      C34    3 N3   C33  C35 
CONECT      C35    3 C34  C41  H35 
CONECT      C36    4 C32 1H36 2H36 3H36 
CONECT      C37    4 C33  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    3 C38  O31  O32 
CONECT      O31    2 C39 HO31 
CONECT      O32    1 C39 
CONECT      N4     2 C41  C44 
CONECT      C41    3 C35  N4   C42 
CONECT      C42    3 C41  C43  C47 
CONECT      C43    3 C42  C44  C46 
CONECT      C44    3 N4   C43  C45 
CONECT      C45    3 C11  C44  H45 
CONECT      C46    4 C43 1H46 2H46 3H46 
CONECT      C47    4 C42  C48 1H47 2H47 
CONECT      C48    4 C47  C49 1H48 2H48 
CONECT      C49    3 C48  O41  O42 
CONECT      O41    2 C49 HO41 
CONECT      O42    1 C49 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H15    1 C15 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H25    1 C25 
CONECT      HN3    1 N3  
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
xxCONECT     HO31    1 O31 
CONECT      H35    1 C35 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
xxCONECT     HO41    1 O41 
CONECT      H45    1 C45 
END
HET    MMP             83
HETNAM     MMP N-METHYLMESOPORPHYRIN
FORMUL      MMP    C35 H40 N4 O4

RESIDUE   MMQ      9
CONECT      S1     2 C1P  HS1 
CONECT      P      4 O1P  O2P  O3P  C1P 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O3P    1 P   
CONECT      C1P    4 S1   P   1HC1 2HC1 
CONECT      HS1    1 S1  
CONECT     1HC1    1 C1P 
CONECT     2HC1    1 C1P 
END
HET    MMQ              9
HETNAM     MMQ MERCAPTOMETHYL PHOSPHONATE
FORMUL      MMQ    C1 H3 O3 P1 S1 2-

RESIDUE   MMT     39
CONECT     CO3*    41HC3 2HC3 3HC3  NP  
CONECT      NP     3CO3*  CP   O5* 
CONECT      CP     4 NP  1HNP 2HNP 3HNP 
CONECT      O5*    2 NP   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
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   C5M 
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT     1HC3    1CO3* 
CONECT     2HC3    1CO3* 
CONECT     3HC3    1CO3* 
CONECT     1HNP    1 CP  
CONECT     2HNP    1 CP  
CONECT     3HNP    1 CP  
CONECT      H3T    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     2H2*    1 C2* 
CONECT      H3     1 N3  
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
END
HET    MMT             39
HETNAM     MMT 5'-O-(DIMETHYLAMINO)-THYMIDINE
FORMUL      MMT    C12 H19 N3 O5

RESIDUE   MMZ     13
CONECT      N1     3 C1A  C2   HN1 
CONECT      C1A    3 N1   C3A  H1A 
CONECT      C2     3 N1   N3   S2  
CONECT      S2     1 C2  
CONECT      N3     3 C2   C4   C3A 
CONECT      C3A    3 C1A  N3   H3A 
CONECT      C4     4 N3  1H4  2H4  3H4  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H3A    1 C3A 
CONECT      H1A    1 C1A 
CONECT      HN1    1 N1  
END
HET    MMZ             13
HETSYN     MMZ METHIMAZOLE
HETNAM     MMZ 1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE
FORMUL      MMZ    C4 H6 N2 S1

RESIDUE   MN       1
CONECT     MN      0
END
HET    MN               1
HETNAM     MN  MANGANESE (II) ION
FORMUL      MN     MN1 2+

RESIDUE   MN1     20
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C    H4  
CONECT      C      3 C4   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
xxCONECT      HO2    1 O2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    MN1             20
HETNAM     MN1 4-CARBOXYPIPERIDINE
FORMUL      MN1    C6 H11 N1 O2

RESIDUE   MN2     32
CONECT      C1     3 C2   C6   C7  
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      C7     4 C1   N8  1H7  2H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     4 N8   C10 1H9  2H9  
CONECT      C10    4 C9   C   1H10 2H10 
CONECT      C      3 C10  O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      C11    4 C4   N12 1H11 2H11 
CONECT      N12    4 C11 1HN2 2HN2 3HN2 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      HO2    1 O2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1HN2    1 N12 
CONECT     2HN2    1 N12 
CONECT     3HN2    1 N12 
END
HET    MN2             32
HETNAM     MN2 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE
FORMUL      MN2    C11 H17 N2 O2 1+

RESIDUE   MN3      1
CONECT     MN      0
END
HET    MN3              1
HETNAM     MN3 MANGANESE (III) ION
FORMUL      MN3    MN1 3+

RESIDUE   MN5     16
CONECT     MN      5 O1   O2   O3   O4   O5  
CONECT      O1     3MN   1HO1 2HO1 
CONECT      O2     3MN   1HO2 2HO2 
CONECT      O3     3MN   1HO3 2HO3 
CONECT      O4     3MN   1HO4 2HO4 
CONECT      O5     3MN   1HO5 2HO5 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
END
HET    MN5             16
HETNAM     MN5 MANGANESE ION, 5 WATERS COORDINATED
FORMUL      MN5    H10 O5 MN1 2+

RESIDUE   MN6     19
CONECT     MN      6 O1   O2   O3   O4   O5   O6  
CONECT      O1     3MN   1HO1 2HO1 
CONECT      O2     3MN   1HO2 2HO2 
CONECT      O3     3MN   1HO3 2HO3 
CONECT      O4     3MN   1HO4 2HO4 
CONECT      O5     3MN   1HO5 2HO5 
CONECT      O6     3MN   1HO6 2HO6 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
CONECT     1HO6    1 O6  
CONECT     2HO6    1 O6  
END
HET    MN6             19
HETNAM     MN6 MANGANESE ION, 6 WATERS COORDINATED
FORMUL      MN6    H12 O6 MN1 2+

RESIDUE   MN7     32
CONECT      C1     3 C2   C6   C   
CONECT      C      3 C1   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
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  1H7  2H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     4 N8   C10 1H9  2H9  
CONECT      C10    4 C9   C11  C12  H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    MN7             32
HETNAM     MN7 1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE
FORMUL      MN7    C12 H17 N1 O2

RESIDUE   MN8     39
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     3 C1   C3   N9  
CONECT      C3     3 C2   C4   S7  
CONECT      C4     4 C3   C5   C6   H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      S7     2 C3   C8  
CONECT      C8     3 S7   N9   C10 
CONECT      N9     2 C2   C8  
CONECT      C10    4 C8   N11  C15  H10 
CONECT      N11    3 C10  C12  HN1 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  C19 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    4 C10  C14 1H15 2H15 
CONECT      C16    3 C14  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C13  C18  H19 
xxCONECT      HO2    1 O2  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H10    1 C10 
CONECT      HN1    1 N11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
END
HET    MN8             39
HETNAM     MN8 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE
FORMUL      MN8    C16 H18 N2 O2 S1

RESIDUE   MNA     43
CONECT      C1     3 C2   O1A  O1B 
CONECT      C2     4 C1   C3   O6   O2  
CONECT      C3     4 C2   C4  1H3  2H3  
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  1H9  2H9  
CONECT      C10    3 C11  N5   O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 O2  1H12 2H12 3H12 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
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      O9     2 C9   HO9 
CONECT      O10    1 C10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HN5    1 N5  
CONECT     1HOB    1 O1B 
CONECT      HO4    1 O4  
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
END
HET    MNA             43
HETNAM     MNA 2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID
FORMUL      MNA    C12 H21 N1 O9

RESIDUE   MNB     18
CONECT      C6     3 C1   C5   HC6 
CONECT      C1     3 C6   C2   C10 
CONECT      C2     3 C1   C3   N7  
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C6   C4   S5  
CONECT      S5     2 C5   HS5 
CONECT      C10    3 C1   O12  O11 
CONECT      O12    2 C10  H12 
CONECT      O11    1 C10 
CONECT      N7     3 C2   O9   O8  
CONECT      O9     1 N7  
CONECT      O8     1 N7  
CONECT      HS5    1 S5  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
xxCONECT      H12    1 O12 
END
HET    MNB             18
HETNAM     MNB 5-MERCAPTO-2-NITRO-BENZOIC ACID
FORMUL      MNB    C7 H5 N1 O4 S1

RESIDUE   MNC      6
CONECT      C      1 N   
CONECT      N      2 C    C1  
CONECT      C1     4 N   1H1  2H1  3H1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    MNC              6
HETNAM     MNC METHYL ISOCYANIDE
FORMUL      MNC    C2 H3 N1

RESIDUE   MNG     70
CONECT      C1     3 O1   C2   C16 
CONECT      C2     3 C1   C5*  C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C17  O4  
CONECT      C5     3 C17  C18  O5  
CONECT      C6     3 C18  C19  O6  
CONECT      C7     4 C19  C8   O7   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  C9M  O9  
CONECT      C10    4 C9   C20 1H10 2H10 
CONECT      C11    3 C20  C21  H11 
CONECT      C12    3 C16  C21  O12 
CONECT      C16    3 C1   C12  C17 
CONECT      C17    3 C4   C5   C16 
CONECT      C18    3 C5   C6   C21 
CONECT      C19    3 C6   C7   C20 
CONECT      C20    3 C10  C11  C19 
CONECT      C21    3 C11  C12  C18 
CONECT      C1*    4 C2*  O1   O1*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      C3*    4 C2*  C4*  N1   H3* 
CONECT      C4*    4 C3*  C5*  H4*  O4* 
CONECT      C5*    4 C2   C4*  C5M  O1* 
CONECT      C5M    4 C5* 1H5M 2H5M 3H5M 
CONECT      C1M    4 N1  1H1M 2H1M 3H1M 
CONECT      C2M    4 N1  1H2M 2H2M 3H2M 
CONECT      C7M    4 O7  1H7M 2H7M 3H7M 
CONECT      C9M    4 C9  1H9M 2H9M 3H9M 
CONECT      O1     2 C1   C1* 
CONECT      O4     2 C4   HO4 
CONECT      O5     1 C5  
CONECT      O6     2 C6   HO6 
CONECT      O7     2 C7   C7M 
CONECT      O9     2 C9   HO9 
CONECT      O12    1 C12 
CONECT      O1*    2 C1*  C5* 
CONECT      O2*    2 C2* *HO2 
CONECT      O4*    2 C4* *HO4 
CONECT      N1     3 C3*  C1M  C2M 
CONECT      H3     1 C3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT      H7     1 C7  
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     3H7M    1 C7M 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO9    1 O9  
CONECT     1H9M    1 C9M 
CONECT     2H9M    1 C9M 
CONECT     3H9M    1 C9M 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H3*    1 C3* 
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    1 C1M 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
END
HET    MNG             70
HETNAM     MNG MENOGARIL
FORMUL      MNG    C28 H31 N1 O10

RESIDUE   MNH     75
CONECT     MN      4 N D  N C  N B  N A 
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      CHB    3 C1B  C4A  HHB 
CONECT      CHC    3 C1C  C4B  HHC 
CONECT      CHD    3 C1D  C4C  HHD 
CONECT      N A    3MN    C4A  C1A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O2A  O1A 
CONECT      O1A    2 CGA  H1A 
CONECT      O2A    1 CGA 
CONECT      N B    3MN    C4B  C1B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3MN    C4C  C1C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3MN    C4D  C1D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  CAD  C4D 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O2D  O1D 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H1A    1 O1A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    MNH             75
HETNAM     MNH MANGANESE PROTOPORPHYRIN IX
FORMUL      MNH    C34 H32 N4 O4 MN1 4+

RESIDUE   MNI     45
CONECT      O1B    1 C1B 
CONECT      C1B    3 O1B  N1B  C2B 
CONECT      C2B    3 C1B  C3B  C7B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  H4B 
CONECT      C5B    3 C4B  C6B  N5B 
CONECT      N5B    3 C5B  C8B  C9B 
CONECT      C8B    4 N5B 1H8B 2H8B 3H8B 
CONECT      C9B    4 N5B 1H9B 2H9B 3H9B 
CONECT      C6B    3 C5B  C7B  H6B 
CONECT      C7B    3 C2B  C6B  H7B 
CONECT      N1B    3 C1B  C1A HN1B 
CONECT      C1A    4 N1B  C2A 1H1A 2H1A 
CONECT      C2A    4 C1A  N5A  C3A  H2A 
CONECT      N5A    3 C2A  C5M HN5A 
CONECT      C5M    4 N5A  C6A  C4A  H5M 
CONECT      C6A    4 C5M  O6A 1H6A 2H6A 
CONECT      O6A    2 C6A HO6A 
CONECT      C4A    4 C5M  O4A  C3A  H4A 
CONECT      O4A    2 C4A HO4A 
CONECT      C3A    4 C2A  C4A  O3A  H3A 
CONECT      O3A    2 C3A HO3A 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     3H8B    1 C8B 
CONECT     1H9B    1 C9B 
CONECT     2H9B    1 C9B 
CONECT     3H9B    1 C9B 
CONECT      H6B    1 C6B 
CONECT      H7B    1 C7B 
CONECT     HN1B    1 N1B 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT     HN5A    1 N5A 
CONECT      H5M    1 C5M 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     HO6A    1 O6A 
CONECT      H4A    1 C4A 
CONECT     HO4A    1 O4A 
CONECT      H3A    1 C3A 
CONECT     HO3A    1 O3A 
END
HET    MNI             45
HETSYN     MNI 1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-
HETSYN   2 MNI IMINO-D-MANNITOL
HETNAM     MNI N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)
HETNAM   2 MNI PYRROLIDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE
FORMUL      MNI    C15 H23 N3 O4

RESIDUE   MNL     28
CONECT      N      3 CA   CM1  HN  
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  1HB  2HB  
CONECT      CG     4 CB   CD   CM4  HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT      CM1    4 N   1HM1 2HM1 3HM1 
CONECT      CM4    4 CG  1HM4 2HM4 3HM4 
CONECT      HN     1 N   
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
END
HET    MNL             28
HETNAM     MNL 4,N-DIMETHYLNORLEUCINE
FORMUL      MNL    C8 H17 N1 O2

RESIDUE   MNM     24
CONECT      C1     4 C2   HC1  O4   C3  
CONECT      C2     4 C1   N6   HC2  O5  
CONECT      C3     4 C1   C8   HC3  O7  
CONECT      O4     2 C1   HO4 
CONECT      O5     2 C2   HO5 
CONECT      N6     3 C2   C10  HN6 
CONECT      O7     2 C3   HO7 
CONECT      C8     4 C3   C9   HC8  C10 
CONECT      C9     4 C8   O11 1HC9 2HC9 
CONECT      C10    4 N6   C8   H1   H10 
CONECT      O11    2 C9   H11 
CONECT      H11    1 O11 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      HC8    1 C8  
CONECT      H1     1 C10 
CONECT      H10    1 C10 
CONECT      HN6    1 N6  
CONECT      HC2    1 C2  
CONECT      HO5    1 O5  
CONECT      HC1    1 C1  
CONECT      HO4    1 O4  
CONECT      HC3    1 C3  
CONECT      HO7    1 O7  
END
HET    MNM             24
HETNAM     MNM (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-
HETNAM   2 MNM PIPERIDINE
FORMUL      MNM    C6 H13 N1 O4

RESIDUE   MNN     17
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   O10  H7  
CONECT      C8     2 C7   N9  
CONECT      N9     1 C8  
CONECT      O10    2 C7   H10 
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      H10    1 O10 
END
HET    MNN             17
HETSYN     MNN (S)-HYDROXY(PHENYL)ACETONITRILE
HETNAM     MNN (S)-MANDELIC ACID NITRILE
FORMUL      MNN    C8 H7 N1 O1

RESIDUE   MNO     70
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   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      C11    3 C2   O1   N1  
CONECT      O1     1 C11 
CONECT      N1     3 C11  C12  HN1 
CONECT      C12    4 N1   C13  C14  H12 
CONECT      C13    3 C12  O2   N2  
CONECT      O2     1 C13 
CONECT      C14    4 C12  C16  C17  H14 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    4 C14 1H17 2H17 3H17 
CONECT      N2     3 C13  C18  C22 
CONECT      C18    4 N2   C19  C20  H18 
CONECT      C19    3 C18  O3   N3  
CONECT      O3     1 C19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 N2   C21 1H22 2H22 
CONECT      N3     3 C19  C26  HN3 
CONECT      C24    4 C25  C26 1H24 2H24 
CONECT      C25    3 C24  N4   O5  
CONECT      N4     3 C25  S1   HN4 
CONECT      O5     1 C25 
CONECT      C26    4 N3   C24  C27  H26 
CONECT      S1     4 N4   O4   O7   C15 
CONECT      O4     1 S1  
CONECT      O7     1 S1  
CONECT      C15    4 S1  1H15 2H15 3H15 
CONECT      O6     1 C27 
CONECT      C27    3 C26  O6   H27 
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      HN1    1 N1  
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      HN3    1 N3  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HN4    1 N4  
CONECT      H26    1 C26 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H27    1 C27 
END
HET    MNO             70
HETNAM     MNO (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-
HETNAM   2 MNO L-PROLYL}AMINO)-4-OXOBUTANAMIDE
FORMUL      MNO    C26 H32 N4 O7 S1

RESIDUE   MNP     20
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C1' 1H2  2H2  
CONECT      C1'    3 C2   C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  N3' 
CONECT      N3'    3 C3'  O3'  O4' 
CONECT      O3'    1 N3' 
CONECT      O4'    1 N3' 
CONECT      C4'    3 C3'  C5'  H4' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H2'    1 C2' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
xxCONECT      HO2    1 O2  
END
HET    MNP             20
HETNAM     MNP 2-(3-NITROPHENYL)ACETIC ACID
FORMUL      MNP    C8 H7 N1 O4

RESIDUE   MNQ     36
CONECT     BE      4 F1   F2   F3   OB3 
CONECT      F1     1BE   
CONECT      F2     1BE   
CONECT      F3     1BE   
CONECT      PB     4 OB1  OB2  OB3  OA3 
CONECT      OB1    1 PB  
CONECT      OB2    2 PB  2HOB 
CONECT      OB3    2BE    PB  
CONECT      OA3    2 PB   PA  
CONECT      PA     4 OA3  OA1  OA2  OE2 
CONECT      OA1    2 PA  2HOA 
CONECT      OA2    1 PA  
CONECT      OE2    2 PA   CA1 
CONECT      NA3    3 CA2  C1  1HNA 
CONECT      CA2    4 NA3  CA1 1HA2 2HA2 
CONECT      CA1    4 OE2  CA2 1HA1 2HA1 
CONECT      C1     3 NA3  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   N3  
CONECT      C2     3 C1   C3   H2  
CONECT      N3     3 C3   O3A  O3B 
CONECT      O3A    1 N3  
CONECT      O3B    1 N3  
xxCONECT     2HOB    1 OB2 
xxCONECT     2HOA    1 OA1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HNA    1 NA3 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
END
HET    MNQ             36
HETNAM     MNQ M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM
HETNAM   2 MNQ TRIFLUORIDE
FORMUL      MNQ    C8 H11 N2 O9 BE1 F3 P2

RESIDUE   MNR     75
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      C1A    3 CHA  C2A  N A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  C3A  N A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      C1B    3 CHB  C2B  N B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  C3B  N B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      C1C    3 CHC  C2C  N C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  C3C  N C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      C1D    3 CHD  C2D  N D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  C3D  N D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    2 CGD  H1D 
CONECT      O2D    1 CGD 
CONECT     MN      4 N A  N B  N C  N D 
CONECT      N A    3 C1A  C4A MN   
CONECT      N B    3 C1B  C4B MN   
CONECT      N C    3 C1C  C4C MN   
CONECT      N D    3 C1D  C4D MN   
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H1D    1 O1D 
END
HET    MNR             75
HETNAM     MNR PROTOPORPHYRIN IX CONTAINING MN
FORMUL      MNR    C34 H32 N4 O4 MN1 3+

RESIDUE   MNS     31
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   1HM1 2HM1 3HM1 
CONECT      CM2    4 N   1HM2 2HM2 3HM2 
CONECT      S      4 C1   O1S  O2S  N3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      N3S    3 S   1HN3 2HN3 
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     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HN3    1 N3S 
CONECT     2HN3    1 N3S 
END
HET    MNS             31
HETSYN     MNS DANSYLAMIDE
HETNAM     MNS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE
FORMUL      MNS    C12 H14 N2 O2 S1

RESIDUE   MNT     58
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  C'  
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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  1HN6 2HN6 
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'  C3'  N2' 
CONECT      N2'    3 C2'  CM' 'HN2 
CONECT      CM'    4 N2' 1HM' 2HM' 3HM' 
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     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT     'HN2    1 N2' 
CONECT     1HM'    1 CM' 
CONECT     2HM'    1 CM' 
CONECT     3HM'    1 CM' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    MNT             58
HETSYN     MNT MANT-ADP
HETNAM     MNT 2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE
FORMUL      MNT    C18 H22 N6 O10 P2

RESIDUE   MNU     42
CONECT      P      4 O5*  O3P  O2P  O1P 
CONECT      O2P    2 P   2HOP 
CONECT      O1P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C7  
CONECT      C7     4 C5   N8  1H7  2H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     4 N8  1H9  2H9  3H9  
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN8    1 N8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      HN3    1 N3  
END
HET    MNU             42
HETSYN     MNU C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE
HETNAM     MNU (2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-
HETNAM   2 MNU [(METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,
HETNAM   3 MNU 4-DIOL-5'-MONOPHOSPHATE
FORMUL      MNU    C11 H18 N3 O9 P1

RESIDUE   MNV     23
CONECT      N      3 CA   CN   HN  
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    NT  
CONECT      O      1 C   
CONECT      NT     3 C   1HNT 2HNT 
CONECT      HN     1 N   
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HNT    1 NT  
CONECT     2HNT    1 NT  
END
HET    MNV             23
HETNAM     MNV N-METHYL-C-AMINO VALINE
FORMUL      MNV    C6 H14 N2 O1

RESIDUE   MNX     27
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3   C16 
CONECT      C3     3 C2   C4   O13 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT      O13    2 C3   C14 
CONECT      C14    3 O13  C15  C25 
CONECT      C15    3 C14  C16  C22 
CONECT      C16    3 C2   C15  O16 
CONECT      C22    3 C15  C23  O22 
CONECT      C23    3 C22  C24 HC23 
CONECT      C24    3 C23  C25 HC24 
CONECT      C25    3 C14  C24  N25 
CONECT      O16    1 C16 
CONECT      O1     2 C1   HO1 
CONECT      O22    2 C22 HO22 
CONECT      N25    3 C25  O2B  O2A 
CONECT      O2B    1 N25 
CONECT      O2A    1 N25 
CONECT      HO1    1 O1  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     HO22    1 O22 
CONECT     HC23    1 C23 
CONECT     HC24    1 C24 
END
HET    MNX             27
HETNAM     MNX 1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE
FORMUL      MNX    C13 H7 N1 O6

RESIDUE   MNY     30
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3   C16 
CONECT      C3     3 C2   C4   C13 
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT      C13    3 C3   C14  O13 
CONECT      C14    3 C13  C15  C25 
CONECT      C15    3 C14  C16  C22 
CONECT      C16    3 C2   C15  O16 
CONECT      C22    3 C15  C23  N22 
CONECT      C23    3 C22  C24 HC23 
CONECT      C24    3 C23  C25 HC24 
CONECT      C25    3 C14  C24  N25 
CONECT      O16    1 C16 
CONECT      O13    1 C13 
CONECT      O1     2 C1   HO1 
CONECT      N22    3 C22 1H22 2H22 
CONECT      N25    3 C25 1H25 2H25 
CONECT      O4     2 C4   HO4 
CONECT      HO4    1 O4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HO1    1 O1  
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT     HC23    1 C23 
CONECT     HC24    1 C24 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
END
HET    MNY             30
HETNAM     MNY 5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE
FORMUL      MNY    C14 H10 N2 O4

RESIDUE   MO       1
CONECT     MO      0
END
HET    MO               1
HETNAM     MO  MOLYBDENUM ATOM
FORMUL      MO     MO1

RESIDUE   MO1      4
CONECT     MG      1 O1  
CONECT      O1     3MG   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    MO1              4
HETNAM     MO1 MAGNESIUM ION, 1 WATER COORDINATED
FORMUL      MO1    H2 O1 MG1 2+

RESIDUE   MO2      7
CONECT     MG      2 O1   O2  
CONECT      O1     3MG   1HO1 2HO1 
CONECT      O2     3MG   1HO2 2HO2 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
END
HET    MO2              7
HETNAM     MO2 MAGNESIUM ION, 2 WATERS COORDINATED
FORMUL      MO2    H4 O2 MG1 2+

RESIDUE   MO3     10
CONECT     MG      3 O1   O2   O3  
CONECT      O1     3MG   1HO1 2HO1 
CONECT      O2     3MG   1HO2 2HO2 
CONECT      O3     3MG   1HO3 2HO3 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
END
HET    MO3             10
HETNAM     MO3 MAGNESIUM ION, 3 WATERS COORDINATED
FORMUL      MO3    H6 O3 MG1 2+

RESIDUE   MO4     13
CONECT     MG      4 O1   O2   O3   O4  
CONECT      O1     3MG   1HO1 2HO1 
CONECT      O2     3MG   1HO2 2HO2 
CONECT      O3     3MG   1HO3 2HO3 
CONECT      O4     3MG   1HO4 2HO4 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
END
HET    MO4             13
HETNAM     MO4 MAGNESIUM ION, 4 WATERS COORDINATED
FORMUL      MO4    H8 O4 MG1 2+

RESIDUE   MO5     16
CONECT     MG      5 O1   O2   O3   O4   O5  
CONECT      O1     3MG   1HO1 2HO1 
CONECT      O2     3MG   1HO2 2HO2 
CONECT      O3     3MG   1HO3 2HO3 
CONECT      O4     3MG   1HO4 2HO4 
CONECT      O5     3MG   1HO5 2HO5 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
END
HET    MO5             16
HETNAM     MO5 MAGNESIUM ION, 5 WATERS COORDINATED
FORMUL      MO5    H10 O5 MG1 2+

RESIDUE   MO6     19
CONECT     MG      6 O1   O2   O3   O4   O5   O6  
CONECT      O1     3MG   1HO1 2HO1 
CONECT      O2     3MG   1HO2 2HO2 
CONECT      O3     3MG   1HO3 2HO3 
CONECT      O4     3MG   1HO4 2HO4 
CONECT      O5     3MG   1HO5 2HO5 
CONECT      O6     3MG   1HO6 2HO6 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
CONECT     1HO6    1 O6  
CONECT     2HO6    1 O6  
END
HET    MO6             19
HETNAM     MO6 MAGNESIUM ION, 6 WATERS COORDINATED
FORMUL      MO6    H12 O6 MG1 2+

RESIDUE   MO7     31
CONECT     MO1     6 O1   O2   O3   O4   O5   O17 
CONECT      O1     2MO1  MO5  
CONECT      O2     4MO1  MO2  MO3  MO6  
CONECT      O3     3MO1  MO3  MO4  
CONECT      O4     2MO1  MO2  
CONECT      O5     4MO1  MO4  MO5  MO7  
CONECT     MO2     6 O2   O4   O6   O7   O8   O18 
CONECT      O6     1MO2  
CONECT      O7     2MO2  MO3  
CONECT      O8     1MO2  
CONECT     MO3     6 O2   O3   O7   O9   O10  O11 
CONECT      O9     2MO3  MO4  
CONECT      O10    1MO3  
CONECT      O11    1MO3  
CONECT     MO4     6 O3   O5   O9   O12  O13  O14 
CONECT      O12    2MO4  MO5  
CONECT      O13    1MO4  
CONECT      O14    1MO4  
CONECT     MO5     6 O1   O5   O12  O15  O16  O19 
CONECT      O15    1MO5  
CONECT      O16    1MO5  
CONECT      O17    3MO1  MO6  MO7  
CONECT      O18    2MO2  MO6  
CONECT      O19    2MO5  MO7  
CONECT     MO6     6 O2   O17  O18  O20  O21  O22 
CONECT     MO7     6 O5   O17  O19  O20  O23  O24 
CONECT      O20    2MO6  MO7  
CONECT      O21    1MO6  
CONECT      O22    1MO6  
CONECT      O23    1MO7  
CONECT      O24    1MO7  
END
HET    MO7             31
HETNAM     MO7 HEPTAMOLYBDATE
FORMUL      MO7    O24 MO7 6-

RESIDUE   MO9     52
CONECT      C1     3 C2   C6   O27 
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     4 C2   S8  1H7  2H7  
CONECT      C9     4 S8   C10 1H9  2H9  
CONECT      C10    4 C9   O11  C12  H10 
CONECT      C12    3 C10  O16  N15 
CONECT      S8     4 C7   C9   O13  O14 
CONECT      O11    2 C10  C19 
CONECT      O13    1 S8  
CONECT      O14    1 S8  
CONECT      N15    3 C12  C17 HN15 
CONECT      O16    1 C12 
CONECT      C17    4 N15  C18 1H17 2H17 
CONECT      C18    2 C17  N31 
CONECT      C19    3 O11  N20  O21 
CONECT      N20    3 C19  C26  C22 
CONECT      O21    1 C19 
CONECT      C22    4 N20  C23 1H22 2H22 
CONECT      C23    4 C22  O24 1H23 2H23 
CONECT      O24    2 C23  C25 
CONECT      C25    4 O24  C26 1H25 2H25 
CONECT      C26    4 N20  C25 1H26 2H26 
CONECT      O27    2 C1   C28 
CONECT      C28    4 O27  F30  F29  H28 
CONECT      F29    1 C28 
CONECT      F30    1 C28 
CONECT      N31    1 C18 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     HN15    1 N15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H28    1 C28 
END
HET    MO9             52
HETNAM     MO9 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)
HETNAM   2 MO9 BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-
HETNAM   3 MO9 CARBOXYLATE
FORMUL      MO9    C18 H21 N3 O7 F2 S1

RESIDUE   MOA     43
CONECT      C1     3 C16  O1   O2  
CONECT      C2     3 C3   C17 1H2  
CONECT      C3     3 C2   C4   C9  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   O5   O6  
CONECT      C7     4 C12 1H7  2H7  3H7  
CONECT      C8     4 O3  1H8  2H8  3H8  
CONECT      C9     4 C3  1H9  2H9  3H9  
CONECT      C10    4 C11  O2  1H1O 2H10 
CONECT      C11    3 C10  C12  C16 
CONECT      C12    3 C7   C11  C13 
CONECT      C13    3 C12  C14  O3  
CONECT      C14    3 C13  C15  C17 
CONECT      C15    3 C14  C16  O4  
CONECT      C16    3 C1   C11  C15 
CONECT      C17    4 C2   C14 1H17 2H17 
CONECT      O1     1 C1  
CONECT      O2     2 C1   C10 
CONECT      O3     2 C8   C13 
CONECT      O4     2 C15 1HO4 
CONECT      O5     2 C6  1HO5 
CONECT      O6     1 C6  
CONECT     1H1O    1 C10 
CONECT     2H10    1 C10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H2     1 C2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1HO5    1 O5  
CONECT     1HO4    1 O4  
END
HET    MOA             43
HETSYN     MOA 6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-
HETSYN   2 MOA OXOISOBENZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID
HETNAM     MOA MYCOPHENOLIC ACID
FORMUL      MOA    C17 H20 O6

RESIDUE   MOB     36
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'  O3' 
CONECT      C4'    3 C3'  C5'  O4' 
CONECT      C5'    3 C4'  C6'  O5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C      3 C2   O    OXT 
CONECT     3CH3    4 O3' 1H3  2H3  3H3  
CONECT     5CH3    4 O5' 1H5  2H5  3H5  
CONECT      N1     2 C1   N1' 
CONECT      N1'    2 C1'  N1  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      O3'    2 C3' 3CH3 
CONECT      O4'    2 C4' 'HO4 
CONECT      O5'    2 C5' 5CH3 
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     1H3     13CH3 
CONECT     2H3     13CH3 
CONECT     3H3     13CH3 
CONECT     1H5     15CH3 
CONECT     2H5     15CH3 
CONECT     3H5     15CH3 
xxCONECT      HXT    1 OXT 
CONECT     'HO4    1 O4' 
END
HET    MOB             36
HETNAM     MOB 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      MOB    C15 H14 N2 O5

RESIDUE   MOC     38
CONECT      C1     4 C2   C9A 1H1  2H1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C4A  C9A 
CONECT      C4A    3 N4   C5   C8A 
CONECT      C5     3 C4A  C6   O5  
CONECT      O5     1 C5  
CONECT      C6     3 C5   C7   CM6 
CONECT      CM6    4 C6  1HM6 2HM6 3HM6 
CONECT      C7     3 C6   C8   N7  
CONECT      N7     3 C7  1HN7 2HN7 
CONECT      C8     3 C7   C8A  O8  
CONECT      O8     1 C8  
CONECT      C8A    3 C4A  C8   C9  
CONECT      C9     3 C8A  C9A  C10 
CONECT      C9A    3 C1   N4   C9  
CONECT      C10    4 C9   O10 1H10 2H10 
CONECT      O10    2 C10  C11 
CONECT      C11    3 O10  N12  O11 
CONECT      O11    1 C11 
CONECT      N12    3 C11 1H12 2H12 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
END
HET    MOC             38
HETNAM     MOC CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-
HETNAM   2 MOC TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL
HETNAM   3 MOC ESTER
FORMUL      MOC    C14 H16 N4 O4

RESIDUE   MOD     55
CONECT      N2     3 CA  1HN2 2HN2 
CONECT      CA     4 N2   CB   C9   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C9     4 CA   O1  1H9  2H9  
CONECT      O1     2 C9   P1  
CONECT      P1     4 O1   O1S  O2S  O5* 
CONECT      O1S    1 P1  
CONECT      O2S    2 P1   H2S 
CONECT      O5*    2 P1   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  H1  
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT      H2S    1 O2S 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H3     1 C2  
END
HET    MOD             55
HETNAM     MOD L-METHIONYL ADENYLATE
FORMUL      MOD    C15 H25 N6 O7 P1 S1

RESIDUE   MOE     12
CONECT      O2*    1 CA* 
CONECT      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  OC* 1HB* 2HB* 
CONECT      OC*    2 CB*  CD* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
END
HET    MOE             12
HETNAM     MOE METHOXY-ETHOXYL
FORMUL      MOE    C3 H7 O2 1-

RESIDUE   MOF     65
CONECT      O35    1 C34 
CONECT      C34    3 O35  C32  C33 
CONECT      C33    3 C34  C30  H33 
CONECT      C32    3 C34  C29  H32 
CONECT      C29    3 C32  C26  C24 
CONECT      C26    4 C29  C20 1H26 2H26 
CONECT      C24    4 C29  C30  C31  C19 
CONECT      C30    3 C33  C24  H30 
CONECT      C31    4 C24 1H31 2H31 3H31 
CONECT      C19    4 C24  C14 CL25  C15 
CONECT     CL25    1 C19 
CONECT      C15    4 C19  O21  C7   H15 
CONECT      O21    2 C15  H21 
CONECT      C14    4 C19  C6   C20  H14 
CONECT      C20    4 C26  C14 1H20 2H20 
CONECT      C6     4 C14  C9   C2   H6  
CONECT      C9     4 C6   C3  1H9  2H9  
CONECT      C3     4 C9   C10  C1   H3  
CONECT      C10    4 C3  1H10 2H10 3H10 
CONECT      C2     4 C6   C7   C8   C1  
CONECT      C7     4 C15  C2  1H7  2H7  
CONECT      C8     4 C2  1H8  2H8  3H8  
CONECT      C1     4 C3   C2   O4   C5  
CONECT      C5     3 C1   O13  C12 
CONECT      O13    1 C5  
CONECT      C12    4 C5  CL18 1H12 2H12 
CONECT     CL18    1 C12 
CONECT      O4     2 C1   C11 
CONECT      C11    3 O4   O17  C16 
CONECT      O17    1 C11 
CONECT      C16    3 C11  C22  O23 
CONECT      C22    3 C16  C27  H22 
CONECT      C27    3 C22  C28  H27 
CONECT      C28    3 C27  O23  H28 
CONECT      O23    2 C16  C28 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H3     1 C3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H6     1 C6  
CONECT      H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H15    1 C15 
CONECT      H21    1 O21 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H22    1 C22 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    MOF             65
HETNAM     MOF MOMETASONE FUROATE
FORMUL      MOF    C27 H30 O6 CL2

RESIDUE   MOG     18
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   N3   N2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   O9  
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   O9   C10 
CONECT      O9     2 C4   C8  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    MOG             18
HETSYN     MOG 8-METHYL-9-OXOGUANINE
HETNAM     MOG 5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE
FORMUL      MOG    C6 H6 N4 O2

RESIDUE   MOH      6
CONECT      C      4 O   1H   2H   3H   
CONECT      O      2 C    HO  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT      HO     1 O   
END
HET    MOH              6
HETNAM     MOH METHANOL
FORMUL      MOH    C1 H4 O1

RESIDUE   MOI     40
CONECT      C1     3 C3   H1   C10 
CONECT      C2     4 C3   C17 1H2  2H2  
CONECT      C3     3 C1   C2   C4  
CONECT      C4     3 C3   C5   C12 
CONECT      C5     4 C4   C6   C7   C13 
CONECT      C6     4 C5   C16  H6   C17 
CONECT      C7     4 C5  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   N1  
CONECT      C9     41H9  2H9  3H9   N1  
CONECT      C10    3 C1   C11  H10 
CONECT      C11    3 C10  O1   C12 
CONECT      C12    3 C4   C11  O3  
CONECT      C13    4 C5   O3   H13  C14 
CONECT      C14    4 C13  H14  O2   C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C6   C15  H16 
CONECT      C17    4 C2   C6   H17  N1  
CONECT      N1     3 C8   C9   C17 
CONECT      O1     2 C11  HO1 
CONECT      O2     2 C14  HO2 
CONECT      O3     2 C12  C13 
CONECT      HO1    1 O1  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      HO2    1 O2  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H6     1 C6  
CONECT      H17    1 C17 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H1     1 C1  
CONECT      H10    1 C10 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    MOI             40
HETSYN     MOI MORPHINE, (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-
HETSYN   2 MOI METHYLMORPHINIAN-3,6-DIOL, MORPHIUM, MORPHIA,
HETSYN   3 MOI DOLCONTIN, DUROMORPH, MORPHINA, NEPENTHE
HETNAM     MOI (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,
HETNAM   2 MOI 12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL
FORMUL      MOI    C17 H19 N1 O3

RESIDUE   MOL     39
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      N1     3 C9  1HN1 2HN1 
CONECT      N2     3 N3   C8   C14 
CONECT      N3     3 N2   C11  C12 
CONECT      O1     1 C8  
CONECT      C7     4 C1   C9  1H7  2H7  
CONECT      C8     3 N2   O1   C9  
CONECT      C9     4 N1   C7   C8   C10 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 N3   C10 1H11 2H11 
CONECT      C12    4 N3   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 N2   C13  C15  H14 
CONECT      C15    3 C14  O2   H15 
CONECT      O2     1 C15 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
END
HET    MOL             39
HETNAM     MOL 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
FORMUL      MOL    C15 H19 N3 O2

RESIDUE   MON     62
CONECT      C1     3 N2   N3   N4  
CONECT      N2     3 C1   C5   C6  
CONECT      N3     2 C1   C7  
CONECT      N4     2 C1   C8  
CONECT      C5     4 N2   C9  1H5  2H5  
CONECT      C6     4 N2   C10 1H6  2H6  
CONECT      C7     3 N3   N11  N12 
CONECT      C8     3 N4   N11  S13 
CONECT      C9     4 C5   N14 1H9  2H9  
CONECT      C10    4 C6   N14 1H10 2H10 
CONECT      N11    2 C7   C8  
CONECT      N12    3 C7   C15  H12 
CONECT      S13    2 C8   C16 
CONECT      N14    3 C9   C10  H14 
CONECT      C15    4 N12  C17 1H15 2H15 
CONECT      C16    4 S13  C18 1H16 2H16 
CONECT      C17    4 C15  C19 1H17 2H17 
CONECT      C18    4 C16  C20 1H18 2H18 
CONECT      C19    3 C17  C21  C22 
CONECT      C20    4 C18 2H20  C23 1H20 
CONECT      C21    3 C19  C24  H21 
CONECT      C22    3 C19  C25  H22 
CONECT      C23    3 C20  C26  C27 
CONECT      C24    3 C21  C28  H24 
CONECT      C25    3 C22  C28  H25 
CONECT      C26    3 C23  C29  H26 
CONECT      C27    3 C23  C30  H27 
CONECT      C28    3 C24  C25  O31 
CONECT      C29    3 C26  C32  H29 
CONECT      C30    3 C27  C32  H30 
CONECT      O31    2 C28  H31 
CONECT      C32    3 C29  C30 3CL3 
CONECT     3CL3    1 C32 
CONECT      H31    1 O31 
CONECT      H25    1 C25 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H24    1 C24 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H12    1 N12 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H14    1 N14 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H27    1 C27 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H26    1 C26 
END
HET    MON             62
HETNAM     MON 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-
HETNAM   2 MON PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL
FORMUL      MON    C24 H29 N6 O1 CL1 S1

RESIDUE   MOO      5
CONECT     MO      4 O1   O2   O3   O4  
CONECT      O1     1MO   
CONECT      O2     1MO   
CONECT      O3     1MO   
CONECT      O4     1MO   
END
HET    MOO              5
HETSYN     MOO MOLYBDATE
HETNAM     MOO MOLYBDATE ION
FORMUL      MOO    O4 MO1 2-

RESIDUE   MOP     19
CONECT      C1     3 C2   O1   H1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   CM4  H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
END
HET    MOP             19
HETNAM     MOP 4-METHYLPENTANAL
FORMUL      MOP    C6 H12 O1

RESIDUE   MOQ    118
CONECT      N1     3 C21  C1   HN1 
CONECT      C1     4 N1   C2   C3   H1  
CONECT      C2     3 C1   O1   O3  
CONECT      O1     1 C2  
CONECT      C3     4 C1   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   O2   N2  
CONECT      O2     1 C5  
CONECT      O3     2 C2   HO3 
CONECT      N2     3 C5   C6   C7  
CONECT      C6     4 N2  1H6  2H6  3H6  
CONECT      C7     4 N2   C8   C9   H7  
CONECT      C8     3 C7   N3   O4  
CONECT      O4     1 C8  
CONECT      C9     4 C7   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    3 O5   O6   C12 
CONECT      O5     1 C11 
CONECT      O6     2 C11  HO6 
CONECT      C12    4 C11  C13  N3   H12 
CONECT      N3     3 C8   C12  HN3 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    3 C13  N4   O7  
CONECT      O7     1 C14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    4 C17  C18  N4   H16 
CONECT      C17    3 C16  O8   N5  
CONECT      O8     1 C17 
CONECT      C18    4 C16  C20  C19  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      N4     3 C14  C16  HN4 
CONECT      C21    3 N1   O9   C22 
CONECT      O9     1 C21 
CONECT      C22    4 C21  C23  C24  H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 C22  C25  N5   H24 
CONECT      N5     3 C17  C24  HN5 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C29  C28  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 C27  C30 1H29 2H29 
CONECT      C30    4 C29  C32  C31  H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C32    4 C30  O10  C34  H32 
CONECT      O10    2 C32  C33 
CONECT      C33    4 O10 1H33 2H33 3H33 
CONECT      C34    4 C32  C35 1H34 2H34 
CONECT      C35    3 C34  C40  C36 
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      HN1    1 N1  
CONECT      H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      HO3    1 O3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      HO6    1 O6  
CONECT      H12    1 C12 
CONECT      HN3    1 N3  
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HN4    1 N4  
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H24    1 C24 
CONECT      HN5    1 N5  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H40    1 C40 
CONECT      H39    1 C39 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
END
HET    MOQ            118
HETSYN     MOQ (2S,5R,6S,9S,12S,13S,16R)-2-ETHYL-9-ISOPROPYL-12-((5S,
HETSYN   2 MOQ 6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,6,13-
HETSYN   3 MOQ TRIMETHYL-3,7,10,14,19-PENTAOXO-1,4,8,11,15-
HETSYN   4 MOQ PENTAAZACYCLONONADECANE-5,16-DICARBOXYLIC ACID
HETNAM     MOQ MOTUPORIN
FORMUL      MOQ    C40 H63 N5 O10

RESIDUE   MOR     17
CONECT      O1     2 C2   C6  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C5   C   
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 O1   C5  1H6  2H6  
CONECT      C      3 N4   O    H   
CONECT      O      1 C   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H      1 C   
END
HET    MOR             17
HETNAM     MOR N-CARBONYLMORPHOLINE
FORMUL      MOR    C5 H9 N1 O2

RESIDUE   MOS      5
CONECT     MO      3 S    O2   O1  
CONECT      S      2MO    H1  
CONECT      O1     1MO   
CONECT      O2     1MO   
CONECT      H1     1 S   
END
HET    MOS              5
HETNAM     MOS DIOXOTHIOMOLYBDENUM(VI) ION
FORMUL      MOS    H1 O2 MO1 S1

RESIDUE   MOT     54
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   N3   NA2 
CONECT      NA2    3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C4A  NA4 
CONECT      NA4    3 C4  1HN4 2HN4 
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 1H9  2H9  
CONECT      N10    3 C9   C14  CM  
CONECT      CM     4 N10 1HM  2HM  3HM  
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  N    O   
CONECT      O      1 C   
CONECT      N      3 C    CA   HN  
CONECT      CA     4 N    CB   CT   HA  
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT     1HN4    1 NA4 
CONECT     2HN4    1 NA4 
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HO2    1 O2  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
END
HET    MOT             54
HETNAM     MOT N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]
HETNAM   2 MOT METHYLAMINO]-BENZOYL]-L-GLUTAMATE
FORMUL      MOT    C20 H22 N6 O6

RESIDUE   MOU    103
CONECT      C      4 O3   O    C32  C31 
CONECT      O      2 C    C1  
CONECT      C1     3 O    C2   O37 
CONECT      C2     4 C1   C38  H2   O3  
CONECT      O3     2 C    C2  
CONECT      C4     3 C5   C20  C9  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     4 C5   C7   C10  H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C14  C11  C9  
CONECT      C9     4 C4   C8   C10  C23 
CONECT      C10    4 C6   C9   C26  C13 
CONECT      C11    3 C8   H11  O12 
CONECT      O12    1 C11 
CONECT      C13    4 C10 1H13 2H13  C15 
CONECT      C14    4 C8   C18  C15  H14 
CONECT      C15    4 C13  C14  H15  C16 
CONECT      C16    4 C15  H16  C19  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C14  C17 1H18 2H18 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C20    4 C4   H20  C21  C22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      C23    3 C9   O24  O25 
CONECT      O24    1 C23 
CONECT      O25    2 C23  H25 
CONECT      C26    4 C10  O27 1H26 2H26 
CONECT      O27    2 C26  C28 
CONECT      C28    4 O27  C32  H28  O29 
CONECT      O29    2 C28  C30 
CONECT      C30    4 O29  H30  C34  C31 
CONECT      C31    4 C    C30  H31  O35 
CONECT      C32    4 C    C28  H32  O33 
CONECT      O33    2 C32  H33 
CONECT      C34    4 C30 1H34 2H34 3H34 
CONECT      O35    2 C31  C36 
CONECT      C36    4 O35 1H36 2H36 3H36 
CONECT      O37    1 C1  
CONECT      C38    4 C2   C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    3 C44  O46  O47 
CONECT      O46    2 C45  H46 
CONECT      O47    1 C45 
xxCONECT      H46    1 O46 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H2     1 C2  
CONECT      H32    1 C32 
CONECT      H33    1 O33 
CONECT      H28    1 C28 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H14    1 C14 
CONECT      H11    1 C11 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
xxCONECT      H25    1 O25 
CONECT      H30    1 C30 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H31    1 C31 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
END
HET    MOU            103
HETSYN     MOU MORINIAFUNGIN
HETNAM     MOU (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-
HETNAM   2 MOU CARBOXYHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,
HETNAM   3 MOU 4,8-TRIOXASPIRO[4.5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-
HETNAM   4 MOU ISOPROPYL-5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-
HETNAM   5 MOU 12-ENE-1-CARBOXYLIC ACID
FORMUL      MOU    C37 H54 O12

RESIDUE   MOX     47
CONECT      C1     3 O1   C2   N8  
CONECT      O1     1 C1  
CONECT      C2     4 C1   O61  C3   N2  
CONECT      O61    2 C2   C62 
CONECT      C62    4 O61 1H62 2H62 3H62 
CONECT      C3     4 C2   N8   O4   H3  
CONECT      N8     3 C1   C3   C7  
CONECT      O4     2 C3   C5  
CONECT      C7     3 N8   C6   C8  
CONECT      C5     4 O4   C6  1H5  2H5  
CONECT      C6     3 C7   C5   C9  
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT      C8     3 C7   O81  O82 
CONECT      O81    1 C8  
CONECT      O82    2 C8   H82 
CONECT      N2     3 C2   C21  HN2 
CONECT      C21    3 N2   O21  C22 
CONECT      O21    1 C21 
CONECT      C22    4 C21  C29  C23  H22 
CONECT      C29    3 C22  O30  O31 
CONECT      O30    1 C29 
CONECT      O31    2 C29  H31 
CONECT      C23    3 C22  C24  C28 
CONECT      C24    3 C23  C25  H24 
CONECT      C26    3 C25  C27  O26 
CONECT      C25    3 C24  C26  H25 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C23  C27  H28 
CONECT      O26    2 C26  H26 
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
xxCONECT      H82    1 O82 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT      HN2    1 N2  
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H26    1 O26 
xxCONECT      H31    1 O31 
END
HET    MOX             47
HETSYN     MOX MOXALACTAM DERIVATIVE
HETNAM     MOX 7-METHOXY-3-METHYL-7-(3-METHYL-2-PHENYL-BUT-3-
HETNAM   2 MOX ENOYLAMINO)-8-OXO-5-OXA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-
HETNAM   3 MOX 2-CARBOXYLIC ACID
FORMUL      MOX    C18 H18 N2 O9

RESIDUE   MOY     42
CONECT      S      1 C1  
CONECT      O3     1 C17 
CONECT      O4     2 C26  HO4 
CONECT      N1     3 C1   C4   HN1 
CONECT      N2     3 C2   C1   C5  
CONECT      C1     3 S    N1   N2  
CONECT      C2     3 N2   C6   C3  
CONECT      C3     3 C2   C17  C4  
CONECT      C4     4 N1   C3   C24  H4  
CONECT      C5     4 N2  1H5  2H5  3H5  
CONECT      C6     4 C2  1H6  2H6  3H6  
CONECT      C17    3 O3   C3   C18 
CONECT      C18    3 C17  C23  C19 
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    3 C4   C25  C29 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 O4   C25  C27 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C24  C28  H29 
CONECT      HO4    1 O4  
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
END
HET    MOY             42
HETNAM     MOY [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,
HETNAM   2 MOY 4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE
FORMUL      MOY    C19 H18 N2 O2 S1

RESIDUE   MP1     83
CONECT     CU      4 N1   N2   N3   N4  
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      N1     4CU    C1   C11  C14 
CONECT      C11    3 N1   C12  C45 
CONECT      C12    3 C11  C13  C16 
CONECT      C13    3 C12  C14  C17 
CONECT      C14    3 N1   C13  C15 
CONECT      C15    3 C14  C21  H15 
CONECT      C16    4 C12 1H16 2H16 3H16 
CONECT      C17    4 C13  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      N2     3CU    C21  C24 
CONECT      C21    3 C15  N2   C22 
CONECT      C22    3 C21  C23  C26 
CONECT      C23    3 C22  C24  C27 
CONECT      C24    3 N2   C23  C25 
CONECT      C25    3 C24  C31  H25 
CONECT      C26    4 C22 1H26 2H26 3H26 
CONECT      C27    4 C23  C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      N3     3CU    C31  C34 
CONECT      C31    3 C25  N3   C32 
CONECT      C32    3 C31  C33  C36 
CONECT      C33    3 C32  C34  C37 
CONECT      C34    3 N3   C33  C35 
CONECT      C35    3 C34  C41  H35 
CONECT      C36    4 C32 1H36 2H36 3H36 
CONECT      C37    4 C33  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    3 C38  O31  O32 
CONECT      O31    2 C39 HO31 
CONECT      O32    1 C39 
CONECT      N4     3CU    C41  C44 
CONECT      C41    3 C35  N4   C42 
CONECT      C42    3 C41  C43  C47 
CONECT      C43    3 C42  C44  C46 
CONECT      C44    3 N4   C43  C45 
CONECT      C45    3 C11  C44  H45 
CONECT      C46    4 C43 1H46 2H46 3H46 
CONECT      C47    4 C42  C48 1H47 2H47 
CONECT      C48    4 C47  C49 1H48 2H48 
CONECT      C49    3 C48  O41  O42 
CONECT      O41    2 C49 HO41 
CONECT      O42    1 C49 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H15    1 C15 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H25    1 C25 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
xxCONECT     HO31    1 O31 
CONECT      H35    1 C35 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
xxCONECT     HO41    1 O41 
CONECT      H45    1 C45 
END
HET    MP1             83
HETNAM     MP1 N-METHYLMESOPORPHYRIN CONTAINING COPPER
FORMUL      MP1    C35 H39 N4 O4 CU1

RESIDUE   MP2     37
CONECT      O20    1 C19 
CONECT      C19    3 O20  N18  O22 
CONECT      N18    3 C19  C15  H18 
CONECT      C15    4 N18  C13  C17  H15 
CONECT      C17    4 C15  S21 1H17 2H17 
CONECT      S21    2 C17  H21 
CONECT      C13    3 C15  N    O14 
CONECT      O14    1 C13 
CONECT      N      3 C13  CA   HN  
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O1   O2  
CONECT      O1     2 C    HO1 
CONECT      O2     1 C   
CONECT      O22    2 C19  C23 
CONECT      C23    4 O22  C24 1H23 2H23 
CONECT      C24    3 C23  C25  C29 
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 
xxCONECT      HO1    1 O1  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HN     1 N   
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H21    1 S21 
CONECT      H18    1 N18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
END
HET    MP2             37
HETSYN     MP2 N-CARBOBENZOXY-CYSTEINYL-GLYCINE
HETNAM     MP2 N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE
FORMUL      MP2    C13 H16 N2 O5 S1

RESIDUE   MP3     18
CONECT      O1     1 C1  
CONECT      C1     3 O1   O2   C2  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   OH   C3   H2  
CONECT      OH     2 C2   HO  
CONECT      C3     4 C2   OPC 1H3  2H3  
CONECT      OPC    2 C3   PC  
CONECT      PC     4 OPC  OC1  OC2  OC3 
CONECT      OC1    1 PC  
CONECT      OC2    2 PC  2HOC 
CONECT      OC3    2 PC  3HOC 
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      HO     1 OH  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT     2HOC    1 OC2 
xxCONECT     3HOC    1 OC3 
END
HET    MP3             18
HETNAM     MP3 3-PHOSPHOGLYCERIC ACID
FORMUL      MP3    C3 H7 O7 P1

RESIDUE   MP5     24
CONECT      C1     3 C3   C6   C2  
CONECT      C2     3 C1   N2   N1  
CONECT      C3     4 C1   O1  1H3  2H3  
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      N2     2 C2   C4  
CONECT      C4     3 N2   N3   C5  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      N3     2 C4   C6  
CONECT      C6     3 C1   N3   H6  
CONECT      O1     2 C3   P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      O4     2 P1   HO4 
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    MP5             24
HETNAM     MP5 (4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN
HETNAM   2 MP5 PHOSPHATE
FORMUL      MP5    C6 H10 N3 O4 P1

RESIDUE   MP9     38
CONECT      C1     3 C24  C5   C2  
CONECT      C2     3 C1   C6   O3  
CONECT      O3     2 C2   N4  
CONECT      N4     2 O3   C5  
CONECT      C5     3 C1   N4   O23 
CONECT      C6     3 C2   N10  N7  
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 1H11 2H11 
CONECT      C12    3 C13  C17  H12 
CONECT      C13    3 C12  C14  H13 
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  HO23 
CONECT      C24    4 C1   C25 1H24 2H24 
CONECT      C25    4 C24  C26  N29  H25 
CONECT      C26    3 C25  O27  O28 
CONECT      O27    1 C26 
CONECT      O28    2 C26 HO28 
CONECT      N29    3 C25 1H29 2H29 
CONECT     HO23    1 O23 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
xxCONECT     HO28    1 O28 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
END
HET    MP9             38
HETSYN     MP9 3-[5-(2-BENZYL-2H-TETRAZOL-5-YL)-3-HYDROXYISOXAZOL-4-
HETSYN   2 MP9 YL]-L-ALANINE; 2-BN-TET-AMPA
HETNAM     MP9 (S)-2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-5-TETRAZOLYL)-
HETNAM   2 MP9 4-ISOXAZOLYL]-PROPIONIC ACID
FORMUL      MP9    C14 H14 N6 O4

RESIDUE   MPA     51
CONECT      C1     4 C2   P1  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C8   C12  O1   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  C13  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C7   C11  C14  H12 
CONECT      C13    4 C9  1H13 2H13 3H13 
CONECT      C14    4 C12  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      O1     2 C7   P1  
CONECT      O2     1 P1  
CONECT      P1     3 C1   O1   O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    MPA             51
HETNAM     MPA (1R)-MENTHYL HEXYL PHOSPHONATE GROUP
FORMUL      MPA    C16 H32 O2 P1

RESIDUE   MPB     19
CONECT      C      3 C1   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    CM  
CONECT      CM     4 O2  1HM  2HM  3HM  
CONECT      C1     3 C    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      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HO4    1 O4  
END
HET    MPB             19
HETNAM     MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER
FORMUL      MPB    C8 H8 O3

RESIDUE   MPC     51
CONECT      C1     4 C2   P1  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C8   C12  O1   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  C13  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C7   C11  C14  H12 
CONECT      C13    4 C9  1H13 2H13 3H13 
CONECT      C14    4 C12  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      O1     2 C7   P1  
CONECT      O2     1 P1  
CONECT      P1     3 C1   O1   O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    MPC             51
HETNAM     MPC (1S)-MENTHYL HEXYL PHOSPHONATE GROUP
FORMUL      MPC    C16 H32 O2 P1

RESIDUE   MPD     22
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   O2   CM   C3  
CONECT      O2     2 C2   HO2 
CONECT      CM     4 C2  1HM  2HM  3HM  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HO2    1 O2  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    MPD             22
HETNAM     MPD (4S)-2-METHYL-2,4-PENTANEDIOL
FORMUL      MPD    C6 H14 O2

RESIDUE   MPE     32
CONECT      O9     1 C7  
CONECT      C7     3 O9   O8   C6  
CONECT      O8     2 C7   H8  
CONECT      C6     4 C7   N5   C10  H6  
CONECT      N5     3 C6   O4   H5  
CONECT      O4     2 N5   C3  
CONECT      C3     4 O4   C2  1H3  2H3  
CONECT      C2     4 C3   S1  1H2  2H2  
CONECT      S1     2 C2   H1  
CONECT      C10    3 C6   C11  C14 
CONECT      C11    3 C10  N12  H11 
CONECT      N12    3 C11  C13  H12 
CONECT      C13    3 N12  C15  C14 
CONECT      C15    3 C13  C16  H15 
CONECT      C14    3 C10  C13  C18 
CONECT      C18    3 C14  C17  H18 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    3 C15  C17  H16 
CONECT      H1     1 S1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 N5  
CONECT      H6     1 C6  
CONECT      H8     1 O8  
CONECT      H11    1 C11 
CONECT      H12    1 N12 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
END
HET    MPE             32
HETNAM     MPE (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID
FORMUL      MPE    C12 H14 N2 O3 S1

RESIDUE   MPG     65
CONECT      C2     4 C3   C1  2H2  1H2  
CONECT      C3     4 C2   C4  2H3  1H3  
CONECT      C4     4 C3   C5  2H4  1H4  
CONECT      C5     4 C4   C6  2H5  1H5  
CONECT      C6     4 C5   C7  2H6  1H6  
CONECT      C7     4 C6   C8  2H7  1H7  
CONECT      C8     4 C7   C9  2H8  1H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    4 C10  C12 2H11 1H11 
CONECT      C12    4 C11  C13 2H12 1H12 
CONECT      C13    4 C12  C14 2H13 1H13 
CONECT      C14    4 C13  C15 2H14 1H14 
CONECT      C15    4 C14  C16 2H15 1H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C16  C18 2H17 1H17 
CONECT      C18    4 C17 3H18 2H18 1H18 
CONECT      O1     2 C1  1C11 
CONECT      C1     4 C2   O1  2H1  1H1  
CONECT      O11    11C11 
CONECT     1C12    4 O2   C21 1C11  H12 
CONECT      O2     21C12  H2  
CONECT      C21    41C12  O3  2H21 1H21 
CONECT      O3     2 C21  H3  
CONECT     1C11    3 O1   O11 1C12 
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT     3H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT      H12    11C12 
CONECT      H2     1 O2  
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT      H3     1 O3  
END
HET    MPG             65
HETNAM     MPG 1-MONOOLEOYL-RAC-GLYCEROL
FORMUL      MPG    C21 H40 O4

RESIDUE   MPH     22
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    P    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      O1     1 P   
CONECT      O2     2 P    HO2 
CONECT      O3     2 P    HO3 
CONECT      P      4 CA   O1   O2   O3  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
END
HET    MPH             22
HETSYN     MPH METHIONINE PHOSPHONATE
HETNAM     MPH (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHONIC ACID
FORMUL      MPH    C4 H12 N1 O3 P1 S1

RESIDUE   MPI     16
CONECT      N1     3 C2   C6   C9  
CONECT      C2     3 N1   C3   N7  
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      N7     3 C2   C8   HN7 
CONECT      C8     3 N7   C9   H8  
CONECT      C9     3 N1   C8   H9  
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  
END
HET    MPI             16
HETNAM     MPI IMIDAZO[1,2-A]PYRIDINE
FORMUL      MPI    C7 H7 N2 1+

RESIDUE   MPJ     21
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    P    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      O1     1 P   
CONECT      O2     2 P    HO2 
CONECT      P      4 CA   O1   O2   HP  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HO2    1 O2  
CONECT      HP     1 P   
END
HET    MPJ             21
HETSYN     MPJ METHIONINE PHOSPHINATE
HETNAM     MPJ (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHINIC ACID
FORMUL      MPJ    C4 H12 N1 O2 P1 S1

RESIDUE   MPL     30
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P    C5A 
CONECT      C5A    4 O4P  C5  1H5  2H5  
CONECT      C5     3 C5A  C4   C6  
CONECT      N1     3 C1   C2   C6  
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      C6     3 C5   N1   H6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2  2H2  3H2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C5   C3   C4A 
CONECT      C4A    3 C4   O    H   
CONECT      O      1 C4A 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5     1 C5A 
CONECT     2H5     1 C5A 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H6     1 C6  
CONECT     1H2     1 C2A 
CONECT     2H2     1 C2A 
CONECT     3H2     1 C2A 
CONECT      HO3    1 O3  
CONECT      H      1 C4A 
END
HET    MPL             30
HETNAM     MPL N-METHYL-PYRIDOXAL-5'-PHOSPHATE
FORMUL      MPL    C9 H13 N1 O6 P1 1+

RESIDUE   MPM     44
CONECT      C4     3 C3   C5   C4A 
CONECT      C3     3 C4   C2   O1  
CONECT      C5     3 C4   C6   C5A 
CONECT      C4A    3 C4   N2  CH4A 
CONECT      C2     3 C3   N1   C2A 
CONECT      C6     3 C5   N1   HC6 
CONECT      O1     2 C3   HO1 
CONECT      C5A    4 C5   O2  1H5A 2H5A 
CONECT      N2     2 C4A  C   
CONECT      N1     2 C2   C6  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      O2     2 C5A  P1  
CONECT      C      4 N2   CA2  CA1  P2  
CONECT      P1     4 O2   O3   O5   O4  
CONECT      CA2    4 C    CA3 1HA2 2HA2 
CONECT      CA1    4 C   1HA1 2HA1 3HA1 
CONECT      P2     4 C    O8   O6   O7  
CONECT      O3     1 P1  
CONECT      O5     2 P1   HO5 
CONECT      O4     2 P1   HO4 
CONECT      O8     2 P2   HO8 
CONECT      O6     2 P2   HO6 
CONECT      O7     1 P2  
CONECT      CA3    4 CA2 1HA3 2HA3 3HA3 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
xxCONECT      HO5    1 O5  
xxCONECT      HO4    1 O4  
xxCONECT      HO8    1 O8  
xxCONECT      HO6    1 O6  
CONECT      HO1    1 O1  
CONECT      HC6    1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     3HA3    1 CA3 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     3HA1    1 CA1 
CONECT     CH4A    1 C4A 
END
HET    MPM             44
HETNAM     MPM (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)
HETNAM   2 MPM METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-
HETNAM   3 MPM METHYLPROPYLPHOSPHONIC ACID
FORMUL      MPM    C12 H20 N2 O8 P2

RESIDUE   MPN     36
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O4' 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O4'    2 P    C4' 
CONECT      C4'    4 O4'  C3' 1H4' 2H4' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      C2'    3 C3'  S2'  C1' 
CONECT      S2'    1 C2' 
CONECT      O3'    2 C3'  C7  
CONECT      C7     4 O3'  C6   N8   H7  
CONECT      C6     4 C7   C1'  N5   H6  
CONECT      C1'    3 C2'  C6   S1' 
CONECT      S1'    1 C1' 
CONECT      N5     3 C6   C9   H5  
CONECT      N8     3 C7   C10  H8  
CONECT      C10    3 N8   C9   N1  
CONECT      C9     3 N5   C10  C4  
CONECT      C4     3 C9   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   N2  
CONECT      N1     3 C10  C2   H1  
CONECT      N2     3 C2  1H2  2H2  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H5     1 N5  
CONECT      H8     1 N8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
END
HET    MPN             36
HETNAM     MPN PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5,
HETNAM   2 MPN 6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-
HETNAM   3 MPN ANTHRACEN-7-YLMETHYL) ESTER
FORMUL      MPN    C10 H12 N5 O6 P1 S2

RESIDUE   MPO     28
CONECT      S1     4 O1   O2   C1   O3  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      O4     2 C5   C6  
CONECT      N1     3 C3   C4   C7  
CONECT      C1     4 S1   C2  1H1  2H1  
CONECT      O3     2 S1   HO3 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 N1   C2  1H3  2H3  
CONECT      C4     4 N1   C5  1H4  2H4  
CONECT      C5     4 O4   C4  1H5  2H5  
CONECT      C6     4 O4   C7  1H6  2H6  
CONECT      C7     4 N1   C6  1H7  2H7  
CONECT      HO3    1 O3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
END
HET    MPO             28
HETNAM     MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID
FORMUL      MPO    C7 H15 N1 O4 S1

RESIDUE   MPP     29
CONECT      CA     4 C    CB  1HA  2HA  
CONECT      C      3 CA   OT1  OT2 
CONECT      OT1    1 C   
CONECT      OT2    2 C    HO2 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE1    3 CD1  OEA  CZ  
CONECT      OEA    2 CE1  CEA 
CONECT      CEA    4 OEA 1HEA 2HEA 3HEA 
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CZ     3 CE1  CE2  OZA 
CONECT      OZA    2 CZ   CZA 
CONECT      CZA    4 OZA 1HZA 2HZA 3HZA 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HO2    1 OT2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HEA    1 CEA 
CONECT     2HEA    1 CEA 
CONECT     3HEA    1 CEA 
CONECT     1HZA    1 CZA 
CONECT     2HZA    1 CZA 
CONECT     3HZA    1 CZA 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
END
HET    MPP             29
HETNAM     MPP 3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID
FORMUL      MPP    C11 H14 O4

RESIDUE   MPQ     23
CONECT      N      3 CM   CA   H   
CONECT      CM     4 N   1HM  2HM  3HM  
CONECT      CA     4 N    CG   C   1HA  
CONECT      CG     3 CA   CD1  CD2 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CD2    3 CG   CE2 1HD2 
CONECT      CE1    3 CD1  CZ  1HE1 
CONECT      CE2    3 CD2  CZ  1HE2 
CONECT      CZ     3 CE1  CE2 1HZ  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HD2    1 CD2 
CONECT     1HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     1HE1    1 CE1 
CONECT     1HD1    1 CD1 
CONECT     1HA     1 CA  
CONECT      H      1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
xxCONECT      HXT    1 OXT 
END
HET    MPQ             23
HETSYN     MPQ METHYLAMINO-PHENYL-ACETIC ACID
HETNAM     MPQ N-METHYL-ALPHA-PHENYL-GLYCINE
FORMUL      MPQ    C9 H11 N1 O2

RESIDUE   MPR     11
CONECT      C1     3 C2   O    H1  
CONECT      O      1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   S3  1H3  2H3  
CONECT      S3     2 C3   HS3 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HS3    1 S3  
END
HET    MPR             11
HETNAM     MPR 2-MERCAPTO-PROPION ALDEHYDE
FORMUL      MPR    C3 H6 O1 S1

RESIDUE   MPS      9
CONECT      CM     4 P   1HM  2HM  3HM  
CONECT      P      4 CM   O1   O2   H   
CONECT      O1     1 P   
CONECT      O2     2 P    HO2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H      1 P   
xxCONECT      HO2    1 O2  
END
HET    MPS              9
HETNAM     MPS METHYLPHOSPHINIC ACID
FORMUL      MPS    C1 H5 O2 P1

RESIDUE   MPT     12
CONECT      CA     4 C    CB  1HA  2HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   HG  
CONECT      OXT    2 C    HXT 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 SG  
xxCONECT      HXT    1 OXT 
END
HET    MPT             12
HETNAM     MPT BETA-MERCAPTOPROPIONIC ACID
FORMUL      MPT    C3 H6 O2 S1

RESIDUE   MPX     40
CONECT      C1     3 C6   C2   S7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   N10  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      N10    3 C4   C16  H10 
CONECT      C16    3 N10  N17  S25 
CONECT      S25    1 C16 
CONECT      N17    3 C16  N18  H17 
CONECT      N18    3 N17  C19  C23 
CONECT      C23    4 N18  C22 1H23 2H23 
CONECT      C22    4 C23  N21 1H22 2H22 
CONECT      N21    3 C22  C24  C20 
CONECT      C24    4 N21 1H24 2H24 3H24 
CONECT      C20    4 N21  C19 1H20 2H20 
CONECT      C19    4 N18  C20 1H19 2H19 
CONECT      S7     4 C1   N15  O14  O13 
CONECT      N15    3 S7  1H15 2H15 
CONECT      O14    1 S7  
CONECT      O13    1 S7  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H17    1 N17 
CONECT      H10    1 N10 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
END
HET    MPX             40
HETNAM     MPX 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}
HETNAM   2 MPX AMINO)BENZENESULFONAMIDE
FORMUL      MPX    C12 H19 N5 O2 S2

RESIDUE   MPY     68
CONECT      N1     3 C16  C25  C15 
CONECT      N2     2 N4   C13 
CONECT      C3     3 N4   N5   C14 
CONECT      N4     2 N2   C3  
CONECT      N5     2 C3   C6  
CONECT      C6     3 N5   C7   O8  
CONECT      C7     3 C6   C9   C12 
CONECT      O8     1 C6  
CONECT      C9     3 C7   H9   C10 
CONECT      C10    3 C9   H10  C24 
CONECT      C11    3 H11  C12  C24 
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    3 N1   C13  H16 
CONECT      N17    3 C18  C22  C24 
CONECT      C18    4 N17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  N20 
CONECT      N20    3 C19  C23  C21 
CONECT      C21    4 N20  C22 1H21 2H21 
CONECT      C22    4 N17  C21 1H22 2H22 
CONECT      C23    4 N20 1H23 2H23 3H23 
CONECT      C24    3 C10  C11  N17 
CONECT      C25    3 N1   O26  N30 
CONECT      O26    1 C25 
CONECT      C27    3 C28  C29  N30 
CONECT      C28    3 C27  C31  C32 
CONECT      C29    3 C27  C33  C34 
CONECT      N30    3 C25  C27  H30 
CONECT      C31    3 C28  C35  H31 
CONECT      C32    4 C28  C36 1H32 2H32 
CONECT      C33    3 C29  C35  H33 
CONECT      C34    4 C29  C37 1H34 2H34 
CONECT      C35    3 C31  C33  H35 
CONECT      C36    4 C32 1H36 2H36 3H36 
CONECT      C37    4 C34 1H37 2H37 3H37 
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     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H30    1 N30 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    MPY             68
HETNAM     MPY (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-
HETNAM   2 MPY YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-
HETNAM   3 MPY CARBOXAMIDE
FORMUL      MPY    C28 H31 N7 O2

RESIDUE   MPZ     65
CONECT      O16    1 C15 
CONECT      C15    3 O16  C14  N17 
CONECT      C14    3 C15  C11  C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  C09  H12 
CONECT      C11    3 C14  C10  H11 
CONECT      C10    3 C11  C09  H10 
CONECT      C09    3 C12  C10  C08 
CONECT      C08    4 C09  N07 1H08 2H08 
CONECT      N07    3 C08  C04  C06 
CONECT      C06    4 N07  C05 1H06 2H06 
CONECT      C05    4 C06  NP2 1H05 2H05 
CONECT      C04    4 N07  C03 1H04 2H04 
CONECT      C03    4 C04  NP2 1H03 2H03 
CONECT      NP2    3 C05  C03  C01 
CONECT      C01    4 NP2 1H01 2H01 3H01 
CONECT      N17    3 C15  C18  H17 
CONECT      C18    3 N17  C19  C22 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C23  H21 
CONECT      C23    3 C21  C22  N24 
CONECT      C22    3 C18  C23  H22 
CONECT      N24    3 C23  C25  H24 
CONECT      C25    3 N24  N26  N29 
CONECT      N26    2 C25  C27 
CONECT      C27    3 N26  C28  H27 
CONECT      C28    3 C27  C30  H28 
CONECT      C30    3 C28  N29  C31 
CONECT      N29    2 C25  C30 
CONECT      C31    3 C30  C32  C33 
CONECT      C32    3 C31  C36  H32 
CONECT      C36    3 C32  C35  H36 
CONECT      C35    3 C36  N34  H35 
CONECT      N34    2 C35  C33 
CONECT      C33    3 C31  N34  H33 
CONECT     1H01    1 C01 
CONECT     2H01    1 C01 
CONECT     3H01    1 C01 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT     1H04    1 C04 
CONECT     2H04    1 C04 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H17    1 N17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 N24 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H32    1 C32 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H33    1 C33 
END
HET    MPZ             65
HETSYN     MPZ 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-
HETSYN   2 MPZ PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE
HETNAM     MPZ 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-
HETNAM   2 MPZ YLPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE
FORMUL      MPZ    C28 H29 N7 O1

RESIDUE   MQ0     48
CONECT      C1     3 C2   C10  HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   N6   C10 
CONECT      N6     2 C5   N7  
CONECT      N7     2 N6   C8  
CONECT      C8     3 N7   C9   C20 
CONECT      C9     3 C8   C10  N11 
CONECT      C10    3 C1   C5   C9  
CONECT      N11    2 C9   C12 
CONECT      C12    3 N11  C13 HC12 
CONECT      C13    3 C12  C15 HC13 
CONECT      C16    3 C15  C17  C22 
CONECT      C15    3 C13  C16  C23 
CONECT      C17    3 C16  C18 HC17 
CONECT      C18    3 C17  C19 HC18 
CONECT      C19    3 C18  C21 HC19 
CONECT      C20    4 C8   N19 1H20 2H20 
CONECT      N19    3 C20 1HN9 2HN9 
CONECT      C21    3 C19  C22 HC21 
CONECT      C22    3 C16  C21 HC22 
CONECT      C23    3 C15  C24  C28 
CONECT      C24    3 C23  C25 HC24 
CONECT      C25    3 C24  C26 HC25 
CONECT      C26    3 C25  C27 HC26 
CONECT      C27    3 C26  C28 HC27 
CONECT      C28    3 C23  C27 HC28 
CONECT     1HN9    1 N19 
CONECT     2HN9    1 N19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      HC4    1 C4  
CONECT      HC3    1 C3  
CONECT      HC2    1 C2  
CONECT      HC1    1 C1  
CONECT     HC12    1 C12 
CONECT     HC13    1 C13 
CONECT     HC22    1 C22 
CONECT     HC21    1 C21 
CONECT     HC19    1 C19 
CONECT     HC18    1 C18 
CONECT     HC17    1 C17 
CONECT     HC28    1 C28 
CONECT     HC27    1 C27 
CONECT     HC26    1 C26 
CONECT     HC25    1 C25 
CONECT     HC24    1 C24 
END
HET    MQ0             48
HETSYN     MQ0 CYANOCINNOLINE
HETNAM     MQ0 (3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-
HETNAM   2 MQ0 ALLYLIDENE)-AMINE
FORMUL      MQ0    C24 H20 N4

RESIDUE   MQ1     35
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  1H7  2H7  
CONECT      C8     3 C1   C9   H8  
CONECT      C9     3 C8   C12  H9  
CONECT      C12    3 C9   C13  H12 
CONECT      C13    3 C2   C12  O20 
CONECT      N14    3 C5  1H14 2H14 
CONECT      O20    2 C13  C22 
CONECT      C22    3 O20  C23  C27 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  O32 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C22  C26  H27 
CONECT      O32    2 C25  C33 
CONECT      C33    4 O32 1H33 2H33 3H33 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT     1H7     1 N7  
CONECT     2H7     1 N7  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
END
HET    MQ1             35
HETNAM     MQ1 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE
FORMUL      MQ1    C15 H14 N4 O2

RESIDUE   MQ7    112
CONECT      C1     3 O1   C2   C10 
CONECT      O1     1 C1  
CONECT      C2     3 C1   C2M  C3  
CONECT      C2M    4 C2  1H2M 2H2M 3H2M 
CONECT      C3     3 C2   C4   C11 
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 C3   C12 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  C20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  C25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  C30 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  C34  C35 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C35    4 C33  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    3 C37  C39  C40 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C40    4 C38  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    3 C41  C43  H42 
CONECT      C43    3 C42  C44  C45 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      C45    4 C43 1H45 2H45 3H45 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H42    1 C42 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
END
HET    MQ7            112
HETNAM     MQ7 MENAQUINONE-7
FORMUL      MQ7    C46 H64 O2

RESIDUE   MQ8    125
CONECT      C1     3 O1   C2   C10 
CONECT      O1     1 C1  
CONECT      C2     3 C1   C2M  C3  
CONECT      C2M    4 C2  1H2M 2H2M 3H2M 
CONECT      C3     3 C2   C4   C11 
CONECT      C4     3 C3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C1   C5   C9  
CONECT      C11    4 C3   C12 1H11 2H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19  C20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24  C25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    3 C26  C28 1H27 
CONECT      C28    3 C27  C29  C30 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  C33 1H32 
CONECT      C33    3 C32  C34  C35 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C35    4 C33  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    3 C36  C38 1H37 
CONECT      C38    3 C37  C39  C40 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C40    4 C38  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    3 C41  C43 1H42 
CONECT      C43    3 C42  C44  C45 
CONECT      C44    4 C43  C46 1H44 2H44 
CONECT      C45    4 C43 1H45 2H45 3H45 
CONECT      C46    4 C44  C47 1H46 2H46 
CONECT      C47    3 C46  C48 1H47 
CONECT      C48    3 C47  C49  C50 
CONECT      C49    4 C48 1H49 2H49 3H49 
CONECT      C50    4 C48 1H50 2H50 3H50 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT     1H9     1 C9  
CONECT     1H8     1 C8  
CONECT     1H7     1 C7  
CONECT     1H6     1 C6  
END
HET    MQ8            125
HETSYN     MQ8 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-
HETSYN   2 MQ8 DOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]
HETSYN   3 MQ8 NAPTHOQUINONE
HETNAM     MQ8 MENAQUINONE 8
FORMUL      MQ8    C51 H72 O2

RESIDUE   MQ9    138
CONECT      C5     3 C5M  C4   C6  
CONECT      C5M    4 C5  3H5M 2H5M 1H5M 
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   C7  
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      C7     4 C6   C8  2H7  1H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  C11 
CONECT      C10    4 C9  3H10 2H10 1H10 
CONECT      C11    4 C9   C12 2H11 1H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    4 C14 3H15 2H15 1H15 
CONECT      C16    4 C14  C17 2H16 1H16 
CONECT      C17    4 C16  C18 2H17 1H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C21 
CONECT      C20    4 C19 3H20 2H20 1H20 
CONECT      C21    4 C19  C22 2H21 1H21 
CONECT      C22    4 C21  C23 2H22 1H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  C26 
CONECT      C25    4 C24 3H25 2H25 1H25 
CONECT      C26    4 C24  C27 2H26 1H26 
CONECT      C27    4 C26  C28 2H27 1H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  C31 
CONECT      C30    4 C29 3H30 2H30 1H30 
CONECT      C31    4 C29  C32 2H31 1H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C35  C36 
CONECT      C35    4 C34 3H35 2H35 1H35 
CONECT      C36    4 C34  C37 2H36 1H36 
CONECT      C37    4 C36  C38 2H37 1H37 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C40  C41 
CONECT      C40    4 C39 3H40 2H40 1H40 
CONECT      C41    4 C39  C42 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    3 C42  C44  H43 
CONECT      C44    3 C43  C45  C46 
CONECT      C45    4 C44 3H45 2H45 1H45 
CONECT      C46    4 C44  C47 2H46 1H46 
CONECT      C47    4 C46  C48 2H47 1H47 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    3 C48  C50  C51 
CONECT      C50    4 C49 3H50 2H50 1H50 
CONECT      C51    4 C49 3H51 2H51 1H51 
CONECT     3H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     1H5M    1 C5M 
CONECT      H3A    1 C3A 
CONECT      H3B    1 C3B 
CONECT      H3C    1 C3C 
CONECT      H3D    1 C3D 
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT      H8     1 C8  
CONECT     3H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H10    1 C10 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     3H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT      H18    1 C18 
CONECT     3H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT      H23    1 C23 
CONECT     3H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     2H26    1 C26 
CONECT     1H26    1 C26 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT      H28    1 C28 
CONECT     3H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H30    1 C30 
CONECT     2H31    1 C31 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     3H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H35    1 C35 
CONECT     2H36    1 C36 
CONECT     1H36    1 C36 
CONECT     2H37    1 C37 
CONECT     1H37    1 C37 
CONECT      H38    1 C38 
CONECT     3H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H40    1 C40 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT      H43    1 C43 
CONECT     3H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H45    1 C45 
CONECT     2H46    1 C46 
CONECT     1H46    1 C46 
CONECT     2H47    1 C47 
CONECT     1H47    1 C47 
CONECT      H48    1 C48 
CONECT     3H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H50    1 C50 
CONECT     3H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H51    1 C51 
END
HET    MQ9            138
HETNAM     MQ9 MENAQUINONE-9
FORMUL      MQ9    C56 H80 O2

RESIDUE   MQD     23
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     4 C1   O2   CM   C3  
CONECT      O2     2 C2   H2  
CONECT      CM     4 C2   O6  1HMC 2HMC 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   HA  
CONECT      C5     4 C4  1H5C 2H5C 3H5C 
CONECT      O6     2 CM   H6  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H2     1 O2  
CONECT     1HMC    1 CM  
CONECT     2HMC    1 CM  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H6     1 O6  
CONECT      H4     1 C4  
CONECT      HA     1 O4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
END
HET    MQD             23
HETNAM     MQD 2-METHYLPENTANE-1,2,4-TRIOL
FORMUL      MQD    C6 H14 O3

RESIDUE   MQI     22
CONECT      S      3 C8   O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      C1     3 C2   H1   N   
CONECT      C2     3 C1   C3   C10 
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 S    C7   C9  
CONECT      C9     3 C4   C8   N   
CONECT      C10    4 C2  1H10 2H10 3H10 
CONECT      N      2 C1   C9  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    MQI             22
HETNAM     MQI 2-METHYL-8-QUINOLINESULFONYL
FORMUL      MQI    C10 H8 N1 O2 S1

RESIDUE   MQQ     83
CONECT      N3     3 C4   C11  C2  
CONECT      O6     2 C5   C3  
CONECT      C2     4 N3   C3  1H2  2H2  
CONECT      C3     4 O6   C2  1H3  2H3  
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 O6   C4  1H5  2H5  
CONECT      C11    3 N3   N1   O1  
CONECT      O1     1 C11 
CONECT      N1     3 C11  CA   HN1 
CONECT      CA     4 N1   CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     4 CG   CE   O3   O2  
CONECT      CE     3 SD   CD2  CD1 
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      O2     1 SD  
CONECT      O3     1 SD  
CONECT      CD1    3 CE   CX1  HD1 
CONECT      CD2    3 CE   CX2  HD2 
CONECT      CX1    3 CD1  CZ   HX1 
CONECT      CX2    3 CD2  CZ   HX2 
CONECT      CZ     3 CX1  CX2  HZ  
CONECT      CM     4 CT   S1  1HM  2HM  
CONECT      N2     3 C    CA1  HN2 
CONECT      CA1    4 N2   CT   CB3  HA1 
CONECT      CB3    4 CA1  CB2 1HB3 2HB3 
CONECT      CG1    3 CB2 1CD1 1CD2 
CONECT     1CD1    3 CG1  CE1 HCD1 
CONECT     1CD2    3 CG1  CE2 HCD2 
CONECT      CE1    31CD1  CZ1  HE1 
CONECT      CE2    31CD2  CZ1  HE2 
CONECT      CZ1    3 CE1  CE2  HZ1 
CONECT      CB2    4 CB3  CG1 1HB2 2HB2 
CONECT      CT     4 CM   CA1 1HT  2HT  
CONECT      C1     3 C6   C21  H1  
CONECT      C21    3 C1   C31  H21 
CONECT      C31    3 C21  C41  H31 
CONECT      C41    3 C31  S1   C51 
CONECT      C51    3 C41  C6   H51 
CONECT      C6     3 C1   C51  H6  
CONECT      S1     4 CM   C41  O21  O11 
CONECT      O11    1 S1  
CONECT      O21    1 S1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN1    1 N1  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HX1    1 CX1 
CONECT      HX2    1 CX2 
CONECT      HZ     1 CZ  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT      HN2    1 N2  
CONECT      HA1    1 CA1 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     HCD1    11CD1 
CONECT     HCD2    11CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ1    1 CZ1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HT     1 CT  
CONECT     2HT     1 CT  
CONECT      H1     1 C1  
CONECT      H21    1 C21 
CONECT      H31    1 C31 
CONECT      H51    1 C51 
CONECT      H6     1 C6  
END
HET    MQQ             83
HETNAM     MQQ N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]
HETNAM   2 MQQ PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]
HETNAM   3 MQQ MORPHOLINE-4-CARBOXAMIDE
FORMUL      MQQ    C32 H39 N3 O7 S2

RESIDUE   MQU     41
CONECT      C1     4 C2   C5   N24  H1  
CONECT      C2     4 C1   O8  1H2  2H2  
CONECT      O8     2 C2   C14 
CONECT      C14    4 O8  1H14 2H14 3H14 
CONECT      C5     4 C1   O11 1H5  2H5  
CONECT      O11    2 C5   C18 
CONECT      C18    4 O11 1H18 2H18 3H18 
CONECT      N22    2 C27  C28 
CONECT      N23    2 C28  C29 
CONECT      N24    3 C1   C33  C34 
CONECT      N25    3 C28 1H25 2H25 
CONECT      N26    3 C29 1H26 2H26 
CONECT      C27    3 N22  C30  C36 
CONECT      C28    3 N22  N23  N25 
CONECT      C29    3 N23  N26  C30 
CONECT      C30    3 C27  C29  C31 
CONECT      C31    3 C30  C32  C34 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 N24  C32  H33 
CONECT      C34    3 N24  C31  C35 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C27  C35  H36 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H26    1 N26 
CONECT     2H26    1 N26 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
END
HET    MQU             41
HETNAM     MQU 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F]
HETNAM   2 MQU QUINAZOLINE-1,3-DIAMINE
FORMUL      MQU    C15 H19 N5 O2

RESIDUE   MR0     84
CONECT      N1     3 C15  C8   HN1 
CONECT      C4     3 C8   C3   C5  
CONECT      C5     3 C4   C    H5  
CONECT      C6     3 C    N    O   
CONECT      C7     3 O7B  C2   N7A 
CONECT      C8     3 N1   C4   O1  
CONECT      C10    4 C13  N   1H10 2H10 
CONECT      C13    4 C10  C14 1H13 2H13 
CONECT      C15    4 N1   C16  C17  H15 
CONECT      C17    4 C15  C28 1H17 2H17 
CONECT      C20    3 C25  C21  C19 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C24    3 O3   C23  C25 
CONECT      C26    3 F26  C27  C31 
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 1H9  2H9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      O1     1 C8  
CONECT      C16    4 C15  C18  O2   H16 
CONECT      C18    4 C16  N2  1H18 2H18 
CONECT      N2     3 C18  C19  HN2 
CONECT      C19    4 C20  N2  1H19 2H19 
CONECT      C23    3 C22  C24  H23 
CONECT      C25    3 C20  C24  H25 
CONECT      O3     2 C24  CO  
CONECT      C27    3 C26  C28  H27 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C31  F30 
CONECT      C31    3 C26  C30  H31 
CONECT      O2     2 C16  HO2 
CONECT      CO     4 O3  1HO  2HO  3HO  
CONECT      N7A    3 C7  1H7A 2H7A 
CONECT      O7B    1 C7  
CONECT      F30    1 C30 
CONECT      F26    1 C26 
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      HN2    1 N2  
CONECT     1H19    1 C19 
CONECT     2H19    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  
CONECT     1HO     1 CO  
CONECT     2HO     1 CO  
CONECT     3HO     1 CO  
CONECT     1H7A    1 N7A 
CONECT     2H7A    1 N7A 
END
HET    MR0             84
HETNAM     MR0 N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-
HETNAM   2 MR0 METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-
HETNAM   3 MR0 1,3,5-TRICARBOXAMIDE
FORMUL      MR0    C33 H40 N4 O5 F2

RESIDUE   MR1     20
CONECT      C36    3 C35  C31  H36 
CONECT      C35    3 C36  O39  C34 
CONECT      O39    2 C35  C38 
CONECT      C38    4 O39  O37 1H38 2H38 
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  C30 
CONECT      C30    4 C31  N   1H30 2H30 
CONECT      N      3 C30 1HN  2HN  
CONECT      H36    1 C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    MR1             20
HETNAM     MR1 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE
FORMUL      MR1    C8 H9 N1 O2

RESIDUE   MR2     46
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   N1  
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  H15 
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  H21 
CONECT      C22    3 C21  C23  O4  
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C19  C23  H24 
CONECT      N1     3 C7   O5   O6  
CONECT      O1     2 C1   C12 
CONECT      O2     1 C1  
CONECT      O3     2 C16  HO3 
CONECT      O4     2 C22  HO4 
CONECT      O5     1 N1  
CONECT      O6     1 N1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
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      H23    1 C23 
CONECT      H24    1 C24 
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    MR2             46
HETSYN     MR2 MR20
HETNAM     MR2 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE
FORMUL      MR2    C24 H15 N1 O6

RESIDUE   MR9     68
CONECT      C26    4 C27  N6  1H26 2H26 
CONECT      C27    4 C26  O3  1H27 2H27 
CONECT      O3     2 C27  C28 
CONECT      C28    4 O3   C29 1H28 2H28 
CONECT      C29    4 C28  N6  1H29 2H29 
CONECT      N6     3 C26  C29  C20 
CONECT      C20    3 N6   C19  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  C25 
CONECT      C25    4 C23  F1   F2   F3  
CONECT      F2     1 C25 
CONECT      F3     1 C25 
CONECT      F1     1 C25 
CONECT      C24    3 C23  C19  H24 
CONECT      C19    3 C20  C24  N4  
CONECT      N4     3 C19  C17  HN4 
CONECT      C17    3 N4   O2   C12 
CONECT      O2     1 C17 
CONECT      C12    3 C17  C11  C13 
CONECT      C11    3 C12  C10  H11 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C10  C16 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C10    3 C11  C15  O1  
CONECT      O1     2 C10  C9  
CONECT      C9     3 O1   C5   N3  
CONECT      N3     2 C9   C8  
CONECT      C8     3 N3   C7   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C9   C6   C2  
CONECT      C2     3 C5   N1   C3  
CONECT      N1     2 C2   C1  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   N2   H4  
CONECT      N2     2 C4   C1  
CONECT      C1     3 N1   N2   N5  
CONECT      N5     3 C1   C18  HN5 
CONECT      C18    4 N5  1H18 2H18 3H18 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      HN4    1 N4  
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HN5    1 N5  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    MR9             68
HETNAM     MR9 4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-
HETNAM   2 MR9 2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)
HETNAM   3 MR9 PHENYL]BENZAMIDE
FORMUL      MR9    C29 H27 N6 O3 F3

RESIDUE   MRC     79
CONECT      C1     3 C2   O1A  O1B 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C15 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   C7   O6   H6  
CONECT      C7     4 C6   C8   O7   H7  
CONECT      C8     4 C7   C9   C16  H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11  O10  H10 
CONECT      C11    4 C10  C12  O10  H11 
CONECT      C12    4 C11  C13  C17  H12 
CONECT      C13    4 C12  C14  O13  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C3  1H15 2H15 3H15 
CONECT      C16    4 C8   O5  1H16 2H16 
CONECT      C1*    3 O1P  O1Q  C2* 
CONECT      O1P    2 C1* 1HOP 
CONECT      O1Q    1 C1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4* 1H3* 2H3* 
CONECT      C4*    4 C3*  C5* 1H4* 2H4* 
CONECT      C5*    4 C4*  C6* 1H5* 2H5* 
CONECT      C6*    4 C5*  C7* 1H6* 2H6* 
CONECT      C7*    4 C6*  C8* 1H7* 2H7* 
CONECT      C8*    4 C7*  C9* 1H8* 2H8* 
CONECT      C9*    4 C8*  O1A 1H9* 2H9* 
CONECT      O1A    2 C1   C9* 
CONECT      O1B    1 C1  
CONECT      O5     2 C5   C16 
CONECT      O7     2 C7   HO7 
CONECT      O6     2 C6   HO6 
CONECT      O10    2 C10  C11 
CONECT      C17    4 C12 1H17 2H17 3H17 
CONECT      O13    2 C13 HO13 
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1HOP    1 O1P 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
CONECT      HO7    1 O7  
CONECT      HO6    1 O6  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     HO13    1 O13 
END
HET    MRC             79
HETSYN     MRC PSEUDOMONIC ACID
HETNAM     MRC MUPIROCIN
FORMUL      MRC    C26 H44 O9

RESIDUE   MRD     22
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     4 C1   O2   CM   C3  
CONECT      O2     2 C2   H2  
CONECT      CM     4 C2  1HMC 2HMC 3HMC 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   HA  
CONECT      C5     4 C4  1H5C 2H5C 3H5C 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H2     1 O2  
CONECT     1HMC    1 CM  
CONECT     2HMC    1 CM  
CONECT     3HMC    1 CM  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H4     1 C4  
CONECT      HA     1 O4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
END
HET    MRD             22
HETNAM     MRD (4R)-2-METHYLPENTANE-2,4-DIOL
FORMUL      MRD    C6 H14 O2

RESIDUE   MRG     47
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
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   N2  
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      N2     3 C2   C21 1H2  
CONECT      C21    4 N2   C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  S24 1H23 2H23 
CONECT      S24    2 C23  H24 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 S24 
END
HET    MRG             47
HETNAM     MRG N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-
HETNAM   2 MRG MONOPHOSPHATE
FORMUL      MRG    C13 H20 N5 O7 P1 S1

RESIDUE   MRK     35
CONECT      S1     2 C2   C5  
CONECT      C2     3 S1   C3   H2  
CONECT      C3     3 C2   N4   H3  
CONECT      N4     2 C3   C5  
CONECT      C5     3 S1   N4   N6  
CONECT      N6     3 C5   C7   HN6 
CONECT      C7     3 N6   C10  O8  
CONECT      O8     1 C7  
CONECT      C9     3 N23  C15  C10 
CONECT      C10    3 C7   C9   C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  S16 
CONECT      C13    3 C12  C15  F14 
CONECT      F14    1 C13 
CONECT      C15    3 C9   C13  H15 
CONECT      S16    2 C12  C18 
CONECT      N17    3 C21  C18  C22 
CONECT      C18    3 S16  N17  N19 
CONECT      N19    2 C18  C20 
CONECT      C20    3 N19  H20  C21 
CONECT      C21    3 N17  C20  H21 
CONECT      C22    4 N17 1H22 2H22 3H22 
CONECT      N23    3 C9  1H23 2H23 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT      H15    1 C15 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H11    1 C11 
CONECT      HN6    1 N6  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    MRK             35
HETNAM     MRK 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)
HETNAM   2 MRK SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE
FORMUL      MRK    C14 H12 N5 O1 F1 S2

RESIDUE   MRM     22
CONECT      NB     3 CM1 1HNB 2HNB 
CONECT      CM1    4 NB   CM2  CM5  HM1 
CONECT      CM2    4 CM1  CM3 1HM2 2HM2 
CONECT      CM5    4 CM1  CM4 1HM5 2HM5 
CONECT      CM3    4 CM2  NM  1HM3 2HM3 
CONECT      NM     3 CM3  CM4  C   
CONECT      CM4    4 CM5  NM  1HM4 2HM4 
CONECT      C      3 NM   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HNB    1 NB  
CONECT     2HNB    1 NB  
CONECT      HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT      HXT    1 OXT 
END
HET    MRM             22
HETNAM     MRM 4-AMINOPIPERIDINE-1-CARBOXYLIC ACID
FORMUL      MRM    C6 H12 N2 O2

RESIDUE   MRP     26
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  1H6  2H6  3H6  
CONECT      C7     4 O3  1H7  2H7  3H7  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   C7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
END
HET    MRP             26
HETNAM     MRP 3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE
FORMUL      MRP    C7 H14 O5

RESIDUE   MRR    128
CONECT     AO7     2AP3*  HO7 
CONECT     AP3*    4AO7  AO3* AO8  AO9  
CONECT     AO8     1AP3* 
CONECT     AO9     2AP3*  HO9 
CONECT     AO3*    2AP3* AC3* 
CONECT     AC3*    4AO3* AC2* AC4*  H3* 
CONECT     AC2*    4AC3* AC1*  H2* AO2* 
CONECT     AO2*    2AC2*  H3  
CONECT     AC1*    4AC2* AO4*  H1* AN9  
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3   H4  AN1  
CONECT     AN1     2AC2  AC6  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN9  AN7   H8  
CONECT     AO4*    2AC1* AC4* 
CONECT     AC4*    4AC3* AO4* AC5*  H4* 
CONECT     AC5*    4AC4* AO5* 1H5* 2H5* 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO3  AO1  AO2  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1   HO2 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO6  AO4  AO5  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2   HO5 
CONECT     AO6     2AP2  PC12 
CONECT     PC12    4AO6  PC11 1H20 2H20 
CONECT     PC11    4PC12 PC10 PC13 PC14 
CONECT     PC13    4PC11 1H18 2H18 3H18 
CONECT     PC14    4PC11 1H19 2H19 3H19 
CONECT     PC10    4PC11 PO10  H10 PC9  
CONECT     PO10    2PC10  H1  
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9   HN8 PC7  
CONECT     PC7     4PN8  1H17 2H17 PC6  
CONECT     PC6     4PC7  1H16 2H16 PC5  
CONECT     PC5     3PC6  PO5  PN4  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5   HN4 PC3  
CONECT     PC3     4PN4  1H1  2H1  PC2  
CONECT     PC2     4PC3  1H2  2H2  PS1  
CONECT     PS1     2PC2   C1  
CONECT      C1     3PS1   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   H2   C13  C3  
CONECT      C13    4 C2  1H13 2H13 3H13 
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C14 
CONECT      C14    4 C12 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      H1     1PO10 
CONECT      H10    1PC10 
CONECT      HN8    1PN8  
CONECT     1H17    1PC7  
CONECT     2H17    1PC7  
CONECT     1H16    1PC6  
CONECT     2H16    1PC6  
CONECT      HN4    1PN4  
CONECT     1H1     1PC3  
CONECT     2H1     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT      H2     1 C2  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H18    1PC13 
CONECT     2H18    1PC13 
CONECT     3H18    1PC13 
CONECT     1H19    1PC14 
CONECT     2H19    1PC14 
CONECT     3H19    1PC14 
CONECT     1H20    1PC12 
CONECT     2H20    1PC12 
xxCONECT      HO5    1AO5  
xxCONECT      HO2    1AO2  
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H8     1AC8  
CONECT      H4     1AC2  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H2*    1AC2* 
CONECT      H3     1AO2* 
CONECT      H3*    1AC3* 
xxCONECT      HO7    1AO7  
xxCONECT      HO9    1AO9  
END
HET    MRR            128
HETSYN     MRR [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-
HETSYN   2 MRR METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL
HETSYN   3 MRR ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-
HETSYN   4 MRR HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-
HETSYN   5 MRR 4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID
HETNAM     MRR (R)-2-METHYLMYRISTOYL-COENZYME A
FORMUL      MRR    C36 H64 N7 O17 P3 S1

RESIDUE   MRS    128
CONECT     AO7     2AP3*  HO7 
CONECT     AP3*    4AO7  AO3* AO8  AO9  
CONECT     AO8     1AP3* 
CONECT     AO9     2AP3*  HO9 
CONECT     AO3*    2AP3* AC3* 
CONECT     AC3*    4AO3* AC2* AC4*  H3* 
CONECT     AC2*    4AC3* AC1* AO2*  H2* 
CONECT     AO2*    2AC2*  H3  
CONECT     AC1*    4AC2* AO4* AN9   H1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC4     3AN9  AN3  AC5  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3  AN1   H4  
CONECT     AN1     2AC2  AC6  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN9  AN7   H8  
CONECT     AO4*    2AC1* AC4* 
CONECT     AC4*    4AC3* AO4* AC5*  H4* 
CONECT     AC5*    4AC4* AO5* 1H5* 2H5* 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO3  AO1  AO2  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1   HO2 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO6  AO4  AO5  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2   HO5 
CONECT     AO6     2AP2  PC12 
CONECT     PC12    4AO6  PC11 1H20 2H20 
CONECT     PC11    4PC12 PC10 PC13 PC14 
CONECT     PC13    4PC11 1H18 2H18 3H18 
CONECT     PC14    4PC11 1H19 2H19 3H19 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  H1  
CONECT     PC9     3PC10 PN8  PO9  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H17 2H17 
CONECT     PC6     4PC7  PC5  1H16 2H16 
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H1  2H1  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C1  
CONECT      C1     3PS1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3   C13  H2  
CONECT      C13    4 C2  1H13 2H13 3H13 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C14 1H12 2H12 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H1     1PC3  
CONECT     2H1     1PC3  
CONECT      HN4    1PN4  
CONECT     1H16    1PC6  
CONECT     2H16    1PC6  
CONECT     1H17    1PC7  
CONECT     2H17    1PC7  
CONECT      HN8    1PN8  
CONECT      H10    1PC10 
CONECT      H1     1PO10 
CONECT     1H18    1PC13 
CONECT     2H18    1PC13 
CONECT     3H18    1PC13 
CONECT     1H19    1PC14 
CONECT     2H19    1PC14 
CONECT     3H19    1PC14 
CONECT     1H20    1PC12 
CONECT     2H20    1PC12 
xxCONECT      HO5    1AO5  
xxCONECT      HO2    1AO2  
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H2*    1AC2* 
CONECT      H3     1AO2* 
CONECT      H3*    1AC3* 
xxCONECT      HO7    1AO7  
xxCONECT      HO9    1AO9  
CONECT      H8     1AC8  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H4     1AC2  
END
HET    MRS            128
HETSYN     MRS [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-
HETSYN   2 MRS METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL
HETSYN   3 MRS ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-
HETSYN   4 MRS HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-
HETSYN   5 MRS 4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID
HETNAM     MRS (S)-2-METHYLMYRISTOYL-COENZYME A
FORMUL      MRS    C36 H64 N7 O17 P3 S1

RESIDUE   MRY     18
CONECT      OAB    2 HAB  CAA 
CONECT      CAA    4 OAB 1HAA 2HAA  CAC 
CONECT      CAC    4 CAA  HAC  OAD  CAE 
CONECT      OAD    2 CAC  HAD 
CONECT      CAE    4 CAC  HAE  CAG  OAF 
CONECT      OAF    2 CAE  HAF 
CONECT      CAG    4 CAE 1HAG 2HAG  OAH 
CONECT      OAH    2 CAG  HAH 
CONECT      HAB    1 OAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT      HAC    1 CAC 
CONECT      HAD    1 OAD 
CONECT      HAE    1 CAE 
CONECT      HAF    1 OAF 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT      HAH    1 OAH 
END
HET    MRY             18
HETNAM     MRY MESO-ERYTHRITOL
FORMUL      MRY    C4 H10 O4

RESIDUE   MS1     91
CONECT      OE1    2 HE1  CD  
CONECT      CD     3 OE1  OE2  CG  
CONECT      OE2    1 CD  
CONECT      CG     4 CD  1HG  2HG   CB  
CONECT      CB     4 CG  1HB  2HB   CA  
CONECT      CA     4 CB   HA   N    C   
CONECT      N      3 CA   HN   C17 
CONECT      C17    3 N    O17  C14 
CONECT      O17    1 C17 
CONECT      C14    3 C17  C13  C15 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C13  H12  C11 
CONECT      C11    3 C12  C16  N10 
CONECT      C16    3 C11  H16  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      N10    3 C11  C42  C9  
CONECT      C42    3 N10  O42  C2P 
CONECT      O42    1 C42 
CONECT      C2P    3 C42  H2P  C3P 
CONECT      C3P    3 C2P  H3P  C4P 
CONECT      C4P    3 C3P  C5P  N9  
CONECT      C5P    3 C4P  N7   C6  
CONECT      N7     2 C5P  C8  
CONECT      C8     3 N7   H8   N9  
CONECT      N9     3 C4P  C8   C1  
CONECT      C1     4 N9   H1   O1   C2  
CONECT      O1     2 C1   C4  
CONECT      C4     4 O1   H4   C5   C3  
CONECT      C5     4 C4  1H5  2H5   O6  
CONECT      O6     2 C5   P   
CONECT      P      4 O6   O9   O8   O7  
CONECT      O9     1 P   
CONECT      O8     2 P    HO8 
CONECT      O7     2 P    HO7 
CONECT      C3     4 C4   H3   O3   C2  
CONECT      O3     2 C3   HO3 
CONECT      C2     4 C1   C3   H2   O2  
CONECT      O2     2 C2   HO2 
CONECT      C6     3 C5P  O62  N1  
CONECT      O62    1 C6  
CONECT      N1     3 C6  1HN1 2HN1 
CONECT      C9     4 N10 1H9  2H9   C6F 
CONECT      C6F    3 C9   N5F  C7F 
CONECT      N5F    2 C6F  C4A 
CONECT      C4A    3 N5F  C8A  C4F 
CONECT      C8A    3 C4A  N1F  C8F 
CONECT      N1F    2 C8A  C2F 
CONECT      C2F    3 N1F  N2F  N3F 
CONECT      N2F    3 C2F 1H2F 2H2F 
CONECT      N3F    3 C2F  H3F  C4F 
CONECT      C4F    3 C4A  N3F  O4F 
CONECT      O4F    1 C4F 
CONECT      C8F    3 C8A  H8F  C7F 
CONECT      C7F    3 C6F  C8F  H7F 
CONECT      C      3 CA   O    OT  
CONECT      O      1 C   
CONECT      OT     2 C    HOT 
CONECT      HE1    1 OE1 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H2P    1 C2P 
CONECT      H3P    1 C3P 
CONECT      H8     1 C8  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HO8    1 O8  
xxCONECT      HO7    1 O7  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H2F    1 N2F 
CONECT     2H2F    1 N2F 
CONECT      H3F    1 N3F 
CONECT      H8F    1 C8F 
CONECT      H7F    1 C7F 
xxCONECT      HOT    1 OT  
END
HET    MS1             91
HETSYN     MS1 BETA-DADF, MSA, MULTISUBSTRATE ADDUCT INHIBITOR
HETNAM     MS1 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]
HETNAM   2 MS1 PYRIMIDIN-6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4-
HETNAM   3 MS1 DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-
HETNAM   4 MS1 3H-IMIDAZOL-4-YL]-ACRYLOYL}-AMINO)-BENZOYLAMINO]-
HETNAM   5 MS1 PENTANEDIOIC ACID
FORMUL      MS1    C32 H34 N9 O15 P1

RESIDUE   MS2     37
CONECT      C      4 C17  H1   H2   H3  
CONECT     BR1     1 C1  
CONECT      C1     3BR1   C2A  C2B 
CONECT      C2A    3 C1   C3A  H2A 
CONECT      C3A    3 C2A  C4   H3A 
CONECT      C4     3 C3A  C3B  C5  
CONECT      C3B    3 C4   C2B  H3B 
CONECT      C2B    3 C1   C3B  H2B 
CONECT      C5     4 C4   C6   N1   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      N1     3 C5   C7   H99 
CONECT      C7     3 N1   O1   C8  
CONECT      O1     1 C7  
CONECT      C8     4 C7   C9A  C17  S9B 
CONECT      C9A    4 C8  CL15 CL16  C17 
CONECT     CL15    1 C9A 
CONECT     CL16    1 C9A 
CONECT      C17    4 C    C8   C9A  H17 
CONECT      O9B    1 S9B 
CONECT      S9B    3 C8   O9B  C12 
CONECT      C12    4 S9B 1H12 2H12 3H12 
CONECT      H99    1 N1  
CONECT      H1     1 C   
CONECT      H2     1 C   
CONECT      H3     1 C   
CONECT      H17    1 C17 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H3B    1 C3B 
CONECT      H2B    1 C2B 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
END
HET    MS2             37
HETNAM     MS2 2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-
HETNAM   2 MS2 CYCLOPROPANECARBOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]
HETNAM   3 MS2 -AMIDE
FORMUL      MS2    C14 H16 N1 O2 BR1 CL2 S1

RESIDUE   MS3    108
CONECT      C01    3 C02  C06  C31 
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  H6  
CONECT      C07    3 C08  C12  C13 
CONECT      C08    3 C07  C09  H8  
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 1H13 2H13 
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 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C26    3 C22  O27  N28 
CONECT      O27    1 C26 
CONECT      N28    3 C26  C29  H28 
CONECT      C29    4 N28  C51 1H29 2H29 
CONECT      O30    2 C18  C31 
CONECT      C31    4 C01  O30 1H31 2H31 
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 1H39 2H39 3H39 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      C41    3 C37  O42  N43 
CONECT      O42    1 C41 
CONECT      N43    3 C41  C44  H43 
CONECT      C44    4 N43  C45 1H44 2H44 
CONECT      C45    3 C44  C46  N50 
CONECT      C46    3 C45  C47  H46 
CONECT      C47    3 C46  C48  H47 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    3 C48  N50  H49 
CONECT      N50    2 C45  C49 
CONECT      C51    3 C29  C52  N56 
CONECT      C52    3 C51  C53  H52 
CONECT      C53    3 C52  C54  H53 
CONECT      C54    3 C53  C55  H54 
CONECT      C55    3 C54  N56  H55 
CONECT      N56    2 C51  C55 
CONECT      H55    1 C55 
CONECT      H54    1 C54 
CONECT      H53    1 C53 
CONECT      H52    1 C52 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H28    1 N28 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H21    1 N21 
CONECT      H18    1 C18 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H2     1 C02 
CONECT      H3     1 C03 
CONECT      H4     1 C04 
CONECT      H5     1 C05 
CONECT      H6     1 C06 
CONECT      H17    1 C17 
CONECT      H32    1 O32 
CONECT      H16    1 C16 
CONECT      H33    1 O33 
CONECT      H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H8     1 C08 
CONECT      H9     1 C09 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H36    1 N36 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H43    1 N43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      H46    1 C46 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
END
HET    MS3            108
HETSYN     MS3 INHIBITOR MSA367
HETNAM     MS3 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-
HETNAM   2 MS3 AMINOMETHANYL-PYRIDINE]
FORMUL      MS3    C42 H52 N6 O8

RESIDUE   MSA     17
CONECT      N      3 CA   CN   HN  
CONECT      CA     4 N    C    SB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      SB     2 CA   CG  
CONECT      CG     4 SB  1HG  2HG  3HG  
CONECT      HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
END
HET    MSA             17
HETNAM     MSA (2-S-METHYL) SARCOSINE
FORMUL      MSA    C4 H9 N1 O2 S1

RESIDUE   MSB     18
CONECT      S      3 OB1  OB2  CG  
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  1HH  2HH  3HH  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
END
HET    MSB             18
HETNAM     MSB 1-METHYLOXY-4-SULFONE-BENZENE
FORMUL      MSB    C7 H7 O3 S1

RESIDUE   MSC     83
CONECT      C01    4 O02  C03  C31 1H01 
CONECT      O02    2 C01 1H02 
CONECT      C03    4 C01  O04  C12 1H03 
CONECT      O04    2 C03  C05 
CONECT      C05    4 O04  C06 1H05 2H05 
CONECT      C06    3 C05  C07  C11 
CONECT      C07    3 C06  C08 1H07 
CONECT      C08    3 C07  C09 1H08 
CONECT      C09    3 C08  C10 1H09 
CONECT      C10    3 C09  C11 1H10 
CONECT      C11    3 C06  C10 1H11 
CONECT      C12    3 C03  O13  N14 
CONECT      O13    1 C12 
CONECT      N14    3 C12  C15 1H14 
CONECT      C15    4 N14  C16  C23 1H15 
CONECT      C16    3 C15  C17  C21 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 C16  C20  C22 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C15  C22  O24 1H23 
CONECT      O24    2 C23 1H24 
CONECT      C31    4 C01  O32  C33 1H31 
CONECT      O32    2 C31 1H32 
CONECT      C33    4 C31  O34  C42 1H33 
CONECT      O34    2 C33  C35 
CONECT      C35    4 O34  C36 1H35 2H35 
CONECT      C36    3 C35  C37  C41 
CONECT      C37    3 C36  C38 1H37 
CONECT      C38    3 C37  C39 1H38 
CONECT      C39    3 C38  C40 1H39 
CONECT      C40    3 C39  C41 1H40 
CONECT      C41    3 C36  C40 1H41 
CONECT      C42    3 C33  O43  N44 
CONECT      O43    1 C42 
CONECT      N44    3 C42  C45 1H44 
CONECT      C45    4 N44  C46 1H45 2H45 
CONECT      C46    3 C45  C47  C51 
CONECT      C47    3 C46  C48  F   
CONECT      C48    3 C47  C49 1H48 
CONECT      C49    3 C48  C50 1H49 
CONECT      C50    3 C49  C51 1H50 
CONECT      C51    3 C46  C50 CL   
CONECT     CL      1 C51 
CONECT      F      1 C47 
CONECT     1H50    1 C50 
CONECT     1H49    1 C49 
CONECT     1H48    1 C48 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 N44 
CONECT     1H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H37    1 C37 
CONECT     1H38    1 C38 
CONECT     1H39    1 C39 
CONECT     1H40    1 C40 
CONECT     1H41    1 C41 
CONECT     1H32    1 O32 
CONECT     1H31    1 C31 
CONECT     1H01    1 C01 
CONECT     1H02    1 O02 
CONECT     1H03    1 C03 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1H07    1 C07 
CONECT     1H08    1 C08 
CONECT     1H09    1 C09 
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H14    1 N14 
CONECT     1H15    1 C15 
CONECT     1H23    1 C23 
CONECT     1H24    1 O24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
END
HET    MSC             83
HETSYN     MSC INHIBITOR MSL370
HETNAM     MSC 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-
HETNAM   2 MSC CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-
HETNAM   3 MSC AMIDE
FORMUL      MSC    C36 H36 N2 O7 CL1 F1

RESIDUE   MSD     45
CONECT      C2     3 C3   C7   C42 
CONECT      C3     3 C2   N4   HC3 
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   C6   N8  
CONECT      C6     3 C5   C7   HC6 
CONECT      C7     3 C2   C6   HC7 
CONECT      N8     3 C5   C9   HN8 
CONECT      C9     3 N8   S10  N11 
CONECT      S10    1 C9  
CONECT      N11    3 C9   C12 NH11 
CONECT      C12    4 N11  C13  C14 CH12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C12  C13  C15 CH14 
CONECT      C15    3 C14  C16  C21 
CONECT      C16    3 C15  C18  O41 
CONECT      C18    3 C16  C19 CH18 
CONECT      C19    3 C18  C20 CH19 
CONECT      C20    3 C19  C21  C23 
CONECT      C21    3 C15  C20  O22 
CONECT      O22    2 C21 OH22 
CONECT      C23    3 C20  O24  C25 
CONECT      O24    1 C23 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      O41    2 C16  C44 
CONECT      C42    2 C2   N43 
CONECT      N43    1 C42 
CONECT      C44    4 O41 1H44 2H44 3H44 
CONECT      HC3    1 C3  
CONECT      HC7    1 C7  
CONECT      HC6    1 C6  
CONECT      HN8    1 N8  
CONECT     NH11    1 N11 
CONECT     CH12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     CH14    1 C14 
CONECT     OH22    1 O22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     CH19    1 C19 
CONECT     CH18    1 C18 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
END
HET    MSD             45
HETNAM     MSD 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-
HETNAM   2 MSD CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA
FORMUL      MSD    C19 H18 N4 O3 S1

RESIDUE   MSE     20
CONECT      N      3 CA  1HN  2HN  
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  1HB  2HB  
CONECT      CG     4 CB  SE   1HG  2HG  
CONECT     SE      2 CG   CE  
CONECT      CE     4SE   1HE  2HE  3HE  
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
END
HET    MSE             20
HETNAM     MSE SELENOMETHIONINE
FORMUL      MSE    C5 H11 N1 O2 SE1

RESIDUE   MSF     11
CONECT      O5     1 C1  
CONECT      O6     1 C1  
CONECT      C1     3 O5   O6   C2  
CONECT      C2     4 C1  SE3  1H2  2H2  
CONECT     SE3     2 C2   C4  
CONECT      C4     4SE3  1H4  2H4  3H4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    MSF             11
HETNAM     MSF [METHYLSELENO]ACETATE
FORMUL      MSF    C3 H5 O2 SE1 1-

RESIDUE   MSG     36
CONECT      O5*    2 C5*  H5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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     3 C8   C1   C5  
CONECT      C1     4 N7  1H1  2H1  3H1  
CONECT      C5     3 N7   C6   C4  
CONECT      C6     3 C5   N1   S6  
CONECT      S6     1 C6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2*  H2  
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H5*    1 O5* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT      H2*    1 C2* 
CONECT      H2     1 O2* 
END
HET    MSG             36
HETNAM     MSG 7-METHYL-6-THIO-GUANOSINE
FORMUL      MSG    C11 H15 N5 O4 S1

RESIDUE   MSH     26
CONECT      S1     4 O2   O3   C4   C7  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      C4     4 S1  1HC4 2HC4 3HC4 
CONECT      C5     4 C6  1HC5 2HC5 3HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 S1   C6   C8  1HC7 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     3HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    MSH             26
HETNAM     MSH 3-METHANESULFONYL-HEXANE
FORMUL      MSH    C7 H16 O2 S1

RESIDUE   MSI     48
CONECT      S1     4 N2   O4   O5   C5  
CONECT      N1     3 C2   C8   C1  
CONECT      N2     3 S1   C20  C12 
CONECT      O1     2 C13  C14 
CONECT      O2     1 C2  
CONECT      O3     1 C3  
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      C2     3 N1   O2   C3  
CONECT      C3     3 O3   C2   C9  
CONECT      C4     3 C5   C9   HC4 
CONECT      C5     3 S1   C4   C6  
CONECT      C6     3 C5   C7   HC6 
CONECT      C7     3 C6   C8   HC7 
CONECT      C8     3 N1   C7   C9  
CONECT      C9     3 C3   C4   C8  
CONECT      C20    4 N2   C10  C13  H20 
CONECT      C10    4 C20  C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 N2   C11 1H12 2H12 
CONECT      C13    4 O1   C20 1H13 2H13 
CONECT      C14    3 O1   C15  C19 
CONECT      C15    3 C14  C16 HC15 
CONECT      C16    3 C15  C17 HC16 
CONECT      C17    3 C16  C18 HC17 
CONECT      C18    3 C17  C19 HC18 
CONECT      C19    3 C14  C18 HC19 
CONECT      C1     4 N1  1HC1 2HC1 3HC1 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT      HC7    1 C7  
CONECT      HC6    1 C6  
CONECT      HC4    1 C4  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H20    1 C20 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     HC15    1 C15 
CONECT     HC16    1 C16 
CONECT     HC17    1 C17 
CONECT     HC18    1 C18 
CONECT     HC19    1 C19 
END
HET    MSI             48
HETNAM     MSI 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H
HETNAM   2 MSI -INDOLE-2,3-DIONE
FORMUL      MSI    C20 H20 N2 O5 S1

RESIDUE   MSL     23
CONECT      OXT    2 HXT  C   
CONECT      C      3 OXT  O    CA  
CONECT      O      1 C   
CONECT      CA     4 C    HA   N    CB  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   SD  
CONECT      SD     4 CG   OE   NE   CE  
CONECT      OE     1 SD  
CONECT      NE     2 SD   HNE 
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HNE    1 NE  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
END
HET    MSL             23
HETSYN     MSL METHIONINE SULFOXIMINE
HETNAM     MSL (2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID
FORMUL      MSL    C5 H12 N2 O3 S1

RESIDUE   MSM      9
CONECT      CB1    41HB1 2HB1 3HB1  SG1 
CONECT      SG1    2 CB1  CD1 
CONECT      CD1    4 SG1 1HD1 2HD1 3HD1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
END
HET    MSM              9
HETNAM     MSM (METHYLSULFANYL)METHANE
FORMUL      MSM    C2 H6 S1

RESIDUE   MSN     24
CONECT      C5     4 N5   C4   C1   H5  
CONECT      N5     3 C5  1HN5 2HN5 
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  1H7  2H7  3H7  
CONECT      H5     1 C5  
CONECT     1HN5    1 N5  
CONECT     2HN5    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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    MSN             24
HETNAM     MSN (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,
HETNAM   2 MSN 2,3-TRIOL
FORMUL      MSN    C6 H13 N1 O3 S1

RESIDUE   MSO     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      C      3 CA   O    OXT 
CONECT      CG     4 CB  SE   1HCG 2HCG 
CONECT     SE      3 CG   OE   CE  
CONECT      OE     1SE   
CONECT      CE     4SE   1HC  2HC  3HC  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HCA    1 CA  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HC     1 CE  
CONECT     2HC     1 CE  
CONECT     3HC     1 CE  
xxCONECT      HXT    1 OXT 
END
HET    MSO             21
HETNAM     MSO SELENOMETHIONINE SELENOXIDE
FORMUL      MSO    C5 H11 N1 O3 SE1

RESIDUE   MSP     54
CONECT      N2     3 CA  1HN2 2HN2 
CONECT      CA     4 N2   CB   C9   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C9     3 CA   O1   N8  
CONECT      N8     3 C9   S1   HN8 
CONECT      S1     4 N8   O1S  O2S  O5* 
CONECT      O1S    1 S1  
CONECT      O2S    1 S1  
CONECT      O5*    2 S1   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  H1  
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      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O1     1 C9  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN8    1 N8  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT      H3     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    MSP             54
HETNAM     MSP 5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE
FORMUL      MSP    C15 H23 N7 O7 S2

RESIDUE   MSQ     40
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   N3  1H2  
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  1H7  
CONECT      C8     3 C7   C9   O26 
CONECT      C9     3 C8   C10  O31 
CONECT      C10    3 C5   C9  1H10 
CONECT      N12    3 C6   C14 1H12 
CONECT      C14    3 N12  C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17  S21 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18 1H19 
CONECT      S21    2 C16  C22 
CONECT      C22    4 S21 1H22 2H22 3H22 
CONECT      O26    2 C8   C27 
CONECT      C27    4 O26 1H27 2H27 3H27 
CONECT      O31    2 C9   C32 
CONECT      C32    4 O31 1H32 2H32 3H32 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H7     1 C7  
CONECT     1H10    1 C10 
CONECT     1H2     1 C2  
CONECT     1H12    1 N12 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H15    1 C15 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    MSQ             40
HETNAM     MSQ 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE
FORMUL      MSQ    C17 H17 N3 O2 S1

RESIDUE   MSR     20
CONECT      C12    3 C13  C11  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  O17  C15 
CONECT      O17    2 C14 HO17 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C11  H16 
CONECT      C11    3 C12  C16  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      H12    1 C12 
CONECT      H13    1 C13 
CONECT     HO17    1 O17 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
END
HET    MSR             20
HETNAM     MSR 4-(1H-IMIDAZOL-1-YL)PHENOL
FORMUL      MSR    C9 H8 N2 O1

RESIDUE   MSS     38
CONECT      N1     2 C2   C10 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   O4   C9  
CONECT      O4     1 C4  
CONECT      N5     3 C6   C9   H5  
CONECT      C6     4 N5   C7   C1'  H6  
CONECT      C7     4 C6   N8   O3'  H7  
CONECT      N8     3 C7   C10  H8  
CONECT      C9     3 C4   N5   C10 
CONECT      C10    3 N1   N8   C9  
CONECT      C1'    3 C6   S1'  C2' 
CONECT      S1'    2 C1' MOM1 
CONECT      C2'    3 C1'  S2'  C3' 
CONECT      S2'    2 C2' MOM1 
CONECT      C3'    4 C2'  O3'  C4'  H3' 
CONECT      O3'    2 C7   C3' 
CONECT      C4'    4 C3'  O4' 1H4' 2H4' 
CONECT      O4'    2 C4'  P   
CONECT      P      4 O4'  O3P  O1P  O2P 
CONECT      O1P    2 P   1HP  
CONECT      O2P    2 P   2HP  
CONECT      O3P    1 P   
CONECT     MOM1    3 S1'  S2'  OM1 
CONECT      OM1    1MOM1 
xxCONECT     1HP     1 O1P 
xxCONECT     2HP     1 O2P 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H3     1 N3  
CONECT      H5     1 N5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 N8  
CONECT      H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
END
HET    MSS             38
HETNAM     MSS (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM
FORMUL      MSS    C10 H12 N5 O7 MO1 P1 S2

RESIDUE   MST     35
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   S7   N3  
CONECT      S7     2 C2   C8  
CONECT      C8     4 S7  3H8  2H8  1H8  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N9   N5  
CONECT      N9     3 C4   H9   C10 
CONECT      C10    4 N9   C11  C12  C13 
CONECT      C11    4 C10 3H11 2H11 1H11 
CONECT      C12    4 C10 3H12 2H12 1H12 
CONECT      C13    4 C10 3H13 2H13 1H13 
CONECT      N5     2 C4   C6  
CONECT      C6     3 N1   N5   N14 
CONECT      N14    3 C6   C15  H14 
CONECT      C15    4 N14  C16 2H15 1H15 
CONECT      C16    4 C15 3H16 2H16 1H16 
CONECT     3H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT      H9     1 N9  
CONECT     3H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     3H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT     3H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT      H14    1 N14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     3H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
END
HET    MST             35
HETNAM     MST 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE
FORMUL      MST    C10 H19 N5 S1

RESIDUE   MSU     17
CONECT      C1     3 O1   C2   OXT 
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   OT1  OT2 
CONECT      OT1    1 C4  
CONECT      OT2    2 C4   CT  
CONECT      CT     4 OT2 1HT  2HT  3HT  
CONECT      OXT    2 C1   HXT 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HT     1 CT  
CONECT     2HT     1 CT  
CONECT     3HT     1 CT  
CONECT      HXT    1 OXT 
END
HET    MSU             17
HETNAM     MSU SUCCINIC ACID MONOMETHYL ESTER
FORMUL      MSU    C5 H8 O4

RESIDUE   MT1     56
CONECT      N1     3 H1   C8A  C2  
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HA2 2HA2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C4A  NA4 
CONECT      NA4    3 C4  1HA4 2HA4 
CONECT      C4A    3 C4   C8A  N5  
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 1H9  2H9  
CONECT      N10    3 C9   C14  CM  
CONECT      CM     4 N10 1HM  2HM  3HM  
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      C      3 C11  O    N   
CONECT      O      1 C   
CONECT      N      3 C    CA   H   
CONECT      CA     4 N    CB   CT   HA  
CONECT      CT     3 CA   O2   O1  
CONECT      O1     2 CT   HO1 
CONECT      O2     1 CT  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  HOE2 
CONECT      H      1 N   
CONECT      H1     1 N1  
CONECT     1HA2    1 NA2 
CONECT     2HA2    1 NA2 
CONECT     1HA4    1 NA4 
CONECT     2HA4    1 NA4 
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HA     1 CA  
xxCONECT      HO1    1 O1  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT     HOE2    1 OE2 
END
HET    MT1             56
HETSYN     MT1 METHOTREXATE PROTONATED AT N1
HETNAM     MT1 N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)
HETNAM   2 MT1 AMINO}BENZOYL)-L-GLUTAMIC ACID
FORMUL      MT1    C20 H23 N8 O5 1+

RESIDUE   MTA     35
CONECT      CS     4 S5* 1HCS 2HCS 3HCS 
CONECT      S5*    2 CS   C5* 
CONECT      C5*    4 S5*  C4* 1H5* 2H5* 
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*  H3T 
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  1H6  2H6  
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 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     HO2*    1 O2* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HCS    1 CS  
CONECT     2HCS    1 CS  
CONECT     3HCS    1 CS  
END
HET    MTA             35
HETNAM     MTA 5'-DEOXY-5'-METHYLTHIOADENOSINE
FORMUL      MTA    C11 H15 N5 O3 S1

RESIDUE   MTB     40
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'  CT3 
CONECT      C4'    3 C3'  C5'  O4' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C      3 C2   O    OXT 
CONECT      CT3    4 C3' 1CH3 2CH3 3CH3 
CONECT     1CH3    4 CT3 1H1  2H1  3H1  
CONECT     2CH3    4 CT3 1H2  2H2  3H2  
CONECT     3CH3    4 CT3 1H3  2H3  3H3  
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      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1H1     11CH3 
CONECT     2H1     11CH3 
CONECT     3H1     11CH3 
CONECT     1H2     12CH3 
CONECT     2H2     12CH3 
CONECT     3H2     12CH3 
CONECT     1H3     13CH3 
CONECT     2H3     13CH3 
CONECT     3H3     13CH3 
xxCONECT      HXT    1 OXT 
CONECT     'HO4    1 O4' 
END
HET    MTB             40
HETNAM     MTB 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      MTB    C17 H18 N2 O3

RESIDUE   MTC     43
CONECT      C1     4 C2   C12 1H1  2H1  
CONECT      C2     2 C1   C3  
CONECT      C3     2 C2   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     2 C5   C7  
CONECT      C7     2 C6   C8  
CONECT      C8     4 C7   C9   O8   C13 
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   C11  O10 
CONECT      C11    3 C10  C12  N11 
CONECT      C12    3 C1   C11  C13 
CONECT      C13    3 C8   C12  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    4 C14  S1  1H15 2H15 
CONECT      C16    4 S3  1H16 2H16 3H16 
CONECT      C17    3 N11  O71  O72 
CONECT      C18    4 O72 1H18 2H18 3H18 
CONECT      O8     2 C8   HO8 
CONECT      O10    1 C10 
CONECT      O71    1 C17 
CONECT      O72    2 C17  C18 
CONECT      N11    3 C11  C17  H11 
CONECT      S1     2 C15  S2  
CONECT      S2     2 S1   S3  
CONECT      S3     2 C16  S2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H11    1 N11 
CONECT      HO8    1 O8  
END
HET    MTC             43
HETNAM     MTC [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-
HETNAM   2 MTC BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-
HETNAM   3 MTC CARBAMIC ACID METHYL ESTER
FORMUL      MTC    C18 H17 N1 O4 S3

RESIDUE   MTD     11
CONECT      O5     1 C1  
CONECT      O6     1 C1  
CONECT      C1     3 O5   O6   C2  
CONECT      C2     4 C1  TE3  1H2  2H2  
CONECT     TE3     2 C2   C4  
CONECT      C4     4TE3  1H4  2H4  3H4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    MTD             11
HETNAM     MTD [METHYLTELLURO]ACETATE
FORMUL      MTD    C3 H5 O2 TE1 1-

RESIDUE   MTE     38
CONECT      N1     2 C2   C10 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   O4   C9  
CONECT      O4     1 C4  
CONECT      N5     3 C6   C9   HN5 
CONECT      C6     4 N5   C7   C1'  H6  
CONECT      C7     4 C6   N8   O3'  H7  
CONECT      N8     3 C7   C10  HN8 
CONECT      C9     3 C4   N5   C10 
CONECT      C10    3 N1   N8   C9  
CONECT      C1'    3 C6   C2'  S1' 
CONECT      S1'    2 C1'  H1S 
CONECT      C2'    3 C1'  C3'  S2' 
CONECT      S2'    2 C2'  H2S 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C7   C3' 
CONECT      C4'    4 C3'  O4' 1H4' 2H4' 
CONECT      O4'    2 C4'  P   
CONECT      P      4 O4'  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN5    1 N5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HN8    1 N8  
CONECT      H1S    1 S1' 
CONECT      H2S    1 S2' 
CONECT      H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    MTE             38
HETNAM     MTE PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,
HETNAM   2 MTE 8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-
HETNAM   3 MTE ANTHRACEN-7-YLMETHYL)ESTER
FORMUL      MTE    C10 H14 N5 O6 P1 S2

RESIDUE   MTF      9
CONECT      C      3 S    N    H   
CONECT      S      1 C   
CONECT      N      3 C    CM   HN  
CONECT      CM     4 N   1HM  2HM  3HM  
CONECT      H      1 C   
CONECT      HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    MTF              9
HETNAM     MTF N-METHYLTHIOFORMAMIDE
FORMUL      MTF    C2 H5 N1 S1

RESIDUE   MTG     11
CONECT      O5     1 C1  
CONECT      O6     1 C1  
CONECT      C1     3 O5   O6   C2  
CONECT      C2     4 C1   S3  1H2  2H2  
CONECT      S3     2 C2   C4  
CONECT      C4     4 S3  1H4  2H4  3H4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    MTG             11
HETNAM     MTG [METHYLTHIO]ACETATE
FORMUL      MTG    C3 H5 O2 S1 1-

RESIDUE   MTH     36
CONECT      CS     4 S5* 1HCS 2HCS 3HCS 
CONECT      S5*    2 CS   C5* 
CONECT      C5*    4 S5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* 1H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C2*    4 O2*  C3*  C1* 1H2* 
CONECT      O2*    2 C2* 1HO2 
CONECT      C3*    4 C4*  C2*  O3* 1H3* 
CONECT      O3*    2 C3* 1HO3 
CONECT      C1*    4 O4*  C2*  N9  1H1* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   C7  1HC8 
CONECT      C7     3 C8   C5  1HC7 
CONECT      C5     3 C7   C6   C4  
CONECT      C6     3 C5   N6   N1  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3  1HC2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HC2    1 C2  
CONECT     1HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     1H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     1HO2    1 O2* 
CONECT     1HO3    1 O3* 
CONECT     1H3*    1 C3* 
CONECT     1H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HCS    1 CS  
CONECT     2HCS    1 CS  
CONECT     3HCS    1 CS  
END
HET    MTH             36
HETSYN     MTH 5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN
HETNAM     MTH 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-
HETNAM   2 MTH METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      MTH    C12 H16 N4 O3 S1

RESIDUE   MTI     37
CONECT      CS     4 S5* 1HS  2HS  3HS  
CONECT      S5*    2 CS   C5* 
CONECT      C5*    4 S5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  N4* 
CONECT      N4*    4 C4* 1H4* 2H4*  C1* 
CONECT      C2*    4 O2*  H1   C3*  C1* 
CONECT      O2*    2 C2*  H2* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      C1*    4 N4*  C2*  H1*  C9  
CONECT      C9     3 C1*  C8   C4  
CONECT      C8     3 C9   H8   N7  
CONECT      N7     3 C8   HN7  C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N3   H3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 C9   C5   N3  
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HS     1 CS  
CONECT     2HS     1 CS  
CONECT     3HS     1 CS  
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT      H3     1 C2  
CONECT      HN1    1 N1  
END
HET    MTI             37
HETSYN     MTI (1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO
HETSYN   2 MTI -5-METHYLTHIO-D-RIBITOL, MT-IMMUCILLIN-H, MT-IMMH
HETNAM     MTI 3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-
HETNAM   2 MTI DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM
FORMUL      MTI    C12 H17 N4 O3 S1

RESIDUE   MTJ     30
CONECT      N      3 CA   CN   HN1 
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      CA     4 N    CB   HA   C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CE1    3 CD1  HE1  CZ  
CONECT      CZ     3 CE1  CE2  OM  
CONECT      OM     2 CZ   CM  
CONECT      CM     4 OM  1HM  2HM  3HM  
CONECT      CE2    3 CZ   CD2  HE2 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      C      3 CA   O27  O28 
CONECT      O27    1 C   
CONECT      O28    2 C    H28 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT      HN1    1 N   
xxCONECT      H28    1 O28 
END
HET    MTJ             30
HETNAM     MTJ N,O-DIMETHYL-L-TYROSINE
FORMUL      MTJ    C11 H15 N1 O3

RESIDUE   MTL     26
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2  1H1  2H1  
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  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      HO5    1 O5  
CONECT      H5     1 C5  
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    MTL             26
HETNAM     MTL D-MANNITOL
FORMUL      MTL    C6 H14 O6

RESIDUE   MTM     37
CONECT      CS     4 S5* 1HCS 2HCS 3HCS 
CONECT      S5*    2 CS   C5* 
CONECT      C5*    4 S5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  N4*  C3*  H4* 
CONECT      N4*    3 C4*  C1*  HN4 
CONECT      C2*    4 O2*  C3*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C1*    4 N4*  C2*  C9   H1* 
CONECT      C9     3 C1*  C8   C4  
CONECT      C8     3 C9   N7   H8  
CONECT      N7     3 C8   C5   H7  
CONECT      C5     3 N7   C6   C4  
CONECT      C6     3 C5   N6   N1  
CONECT      N6     3 C6  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 C9   C5   N3  
CONECT     1HCS    1 CS  
CONECT     2HCS    1 CS  
CONECT     3HCS    1 CS  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      HN4    1 N4* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H7     1 N7  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
END
HET    MTM             37
HETSYN     MTM (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-
HETSYN   2 MTM 5-METHYLTHIO-D-RIBITOL
HETNAM     MTM (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-
HETNAM   2 MTM [(METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL
FORMUL      MTM    C12 H17 N5 O2 S1

RESIDUE   MTN     29
CONECT      O1     2 HO1  N1  
CONECT      N1     3 O1   C1   C5  
CONECT      C1     4 N1   C2   C8   C9  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4   S1  
CONECT      S1     2 C4   HS1 
CONECT      C5     4 N1   C3   C6   C7  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C8     4 C1  1H8  2H8  3H8  
CONECT      C9     4 C1  1H9  2H9  3H9  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HS1    1 S1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    MTN             29
HETNAM     MTN 2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHYL)-2,5-DIHYDRO-1H-
HETNAM   2 MTN PYRROL-1-OL
FORMUL      MTN    C9 H17 N1 O1 S1

RESIDUE   MTO      3
CONECT      O      21H   2H   
CONECT     1H      1 O   
CONECT     2H      1 O   
END
HET    MTO              3
HETNAM     MTO BOUND WATER
FORMUL      MTO    H2 O1

RESIDUE   MTP     34
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   C4  
CONECT      C6     3 C5   S6   N1  
CONECT      S6     2 C6   CS  
CONECT      CS     4 S6  1HS  2HS  3HS  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   H2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  H1  
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H3  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT     1HS     1 CS  
CONECT     2HS     1 CS  
CONECT     3HS     1 CS  
CONECT      H2     1 C2  
CONECT      H2'    1 C2' 
CONECT      H1     1 O2' 
CONECT      H3'    1 C3' 
CONECT      H3     1 O3' 
END
HET    MTP             34
HETSYN     MTP 9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
HETNAM     MTP 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-
HETNAM   2 MTP TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      MTP    C11 H14 N4 O4 S1

RESIDUE   MTQ     41
CONECT      N1     2 C2   C10 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   O4   C9  
CONECT      O4     1 C4  
CONECT      N5     3 C6   C9   HN5 
CONECT      C6     4 N5   C7   C1'  H6  
CONECT      C7     4 C6   N8   O3'  H7  
CONECT      N8     3 C7   C10  HN8 
CONECT      C9     3 C4   N5   C10 
CONECT      C10    3 N1   N8   C9  
CONECT      C1'    3 C6   C2'  S1' 
CONECT      S1'    2 C1' MOM1 
CONECT      C2'    3 C1'  C3'  S2' 
CONECT      S2'    2 C2' MOM1 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C7   C3' 
CONECT      C4'    4 C3'  O4' 1H4' 2H4' 
CONECT      O4'    2 C4'  P   
CONECT      P      4 O4'  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     MOM1    5 S1'  S2'  SM1  OM2  OM1 
CONECT      SM1    2MOM1 HSM1 
CONECT      OM1    1MOM1 
CONECT      OM2    1MOM1 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN5    1 N5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HN8    1 N8  
CONECT      H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     HSM1    1 SM1 
END
HET    MTQ             41
HETNAM     MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(V)
FORMUL      MTQ    C10 H13 N5 O8 MO1 P1 S3

RESIDUE   MTR     36
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C1     3 C6   C2   C1* 
CONECT      C6     3 C1   C5   H6  
CONECT      C2     3 C1   N3   H2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3* 2H2* 1H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   3HOP 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
CONECT      H2     1 C2  
END
HET    MTR             36
HETNAM     MTR (5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-
HETNAM   2 MTR RIBOFURANOSE-5-MONOPHOSPHATE
FORMUL      MTR    C11 H16 N1 O7 P1

RESIDUE   MTS     32
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 1HN3 2HN3 
CONECT      N14    3 C5   C18  HN4 
CONECT      C15    4 C7  1H15 2H15 3H15 
CONECT      O16    1 S8  
CONECT      O17    1 S8  
CONECT      C18    4 N14 1H18 2H18 3H18 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H61    1 C6  
CONECT      H62    1 C6  
CONECT      H7     1 C7  
CONECT     1HN3    1 N13 
CONECT     2HN3    1 N13 
CONECT      HN4    1 N14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    MTS             32
HETNAM     MTS (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-
HETNAM   2 MTS THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
FORMUL      MTS    C9 H14 N2 O4 S3

RESIDUE   MTT     87
CONECT      O14    2 C14 HO14 
CONECT      C14    4 O14  C13  C15 1H14 
CONECT      C13    4 C14  O13  C12 1H13 
CONECT      O13    2 C13 HO13 
CONECT      C12    4 C13  O12  C11 1H12 
CONECT      O12    2 C12 HO12 
CONECT      C11    4 C12  O15  O24 1H11 
CONECT      C15    4 C14  O15  C16 1H15 
CONECT      O15    2 C11  C15 
CONECT      C16    4 C15  O16 1H16 2H16 
CONECT      O16    2 C16 HO16 
CONECT      O24    2 C11  C24 
CONECT      C24    4 O24  C23  C25 1H24 
CONECT      C23    4 C24  O23  C22 1H23 
CONECT      O23    2 C23 HO23 
CONECT      C22    4 C23  O22  C21 1H22 
CONECT      O22    2 C22 HO22 
CONECT      C21    4 C22  O25  O34 1H21 
CONECT      C25    4 C24  O25  C26 1H25 
CONECT      O25    2 C21  C25 
CONECT      C26    4 C25  O26 1H26 2H26 
CONECT      O26    2 C26 HO26 
CONECT      O34    2 C21  C34 
CONECT      C34    4 O34  C33  C35 1H34 
CONECT      C33    4 C34  O33  C32 1H33 
CONECT      O33    2 C33 HO33 
CONECT      C32    4 C33  O32  C31 1H32 
CONECT      O32    2 C32 HO32 
CONECT      C31    4 C32  O35  O44 1H31 
CONECT      C35    4 C34  O35  C36 1H35 
CONECT      O35    2 C31  C35 
CONECT      C36    4 C35  O36 1H36 2H36 
CONECT      O36    2 C36 HO36 
CONECT      O44    2 C31  C44 
CONECT      C44    4 O44  C43  C45 1H44 
CONECT      C43    4 C44  O43  C42 1H43 
CONECT      O43    2 C43 HO43 
CONECT      C42    4 C43  O42  C41 1H42 
CONECT      O42    2 C42 HO42 
CONECT      C41    4 C42  O41  O45 1H41 
CONECT      O41    2 C41 HO41 
CONECT      C45    4 C44  O45  C46 1H45 
CONECT      O45    2 C41  C45 
CONECT      C46    4 C45  O46 1H46 2H46 
CONECT      O46    2 C46 HO46 
CONECT     HO14    1 O14 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     HO16    1 O16 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     HO12    1 O12 
CONECT     1H13    1 C13 
CONECT     HO13    1 O13 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     HO26    1 O26 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     HO22    1 O22 
CONECT     1H23    1 C23 
CONECT     HO23    1 O23 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     HO36    1 O36 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     HO32    1 O32 
CONECT     1H33    1 C33 
CONECT     HO33    1 O33 
CONECT     1H44    1 C44 
CONECT     1H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     HO46    1 O46 
CONECT     1H41    1 C41 
CONECT     1H42    1 C42 
CONECT     HO42    1 O42 
CONECT     1H43    1 C43 
CONECT     HO43    1 O43 
CONECT     HO41    1 O41 
END
HET    MTT             87
HETNAM     MTT MALTOTETRAOSE
FORMUL      MTT    C24 H42 O21

RESIDUE   MTU     37
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
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*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
xxCONECT     2HOP    1 O2P 
END
HET    MTU             37
HETNAM     MTU 9-BETA-D-RIBOFURANOSYL-9H-PURIN-2-AMINE
FORMUL      MTU    C10 H14 N5 O7 P1

RESIDUE   MTV     42
CONECT      N1     2 C2   C10 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      N3     3 C2  1H3N  C4  
CONECT      C4     3 N3   O4   C9  
CONECT      O4     1 C4  
CONECT      N5     31H5N  C6   C9  
CONECT      C6     4 N5  1H6C  C7   C1' 
CONECT      C7     4 C6   N8   O3'  H7  
CONECT      N8     3 C7   C10  H8  
CONECT      C9     3 C4   N5   C10 
CONECT      C10    3 N1   N8   C9  
CONECT      C1'    3 C6   S1'  C2' 
CONECT      S1'    2 C1' MOM1 
CONECT      C2'    3 C1'  S2'  C3' 
CONECT      S2'    2 C2' MOM1 
CONECT      C3'    4 C2' 1H3'  O3'  C4' 
CONECT      O3'    2 C7   C3' 
CONECT      C4'    4 C3'  O4' 1H4' 2H4' 
CONECT      O4'    2 C4'  P   
CONECT      P      4 O4'  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   1H2P 
CONECT      O3P    2 P   1H3P 
CONECT     MOM1    5 S1'  S2'  OM1  OM2  SM1 
CONECT      SM1    2MOM1 HSM1 
CONECT      OM1    1MOM1 
CONECT      OM2    2MOM1 1HM2 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H7     1 C7  
CONECT      H8     1 N8  
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
xxCONECT     1H2P    1 O2P 
xxCONECT     1H3P    1 O3P 
CONECT     1HM2    1 OM2 
CONECT     HSM1    1 SM1 
CONECT     1H3N    1 N3  
CONECT     1H5N    1 N5  
CONECT     1H6C    1 C6  
CONECT     1H3'    1 C3' 
END
HET    MTV             42
HETNAM     MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV)
FORMUL      MTV    C10 H14 N5 O8 MO1 P1 S3

RESIDUE   MTW     44
CONECT      C      3 N1   N    H   
CONECT      N1     2 C    C1  
CONECT      C1     3 N1   N2   H1  
CONECT      N2     2 C1   N   
CONECT      N      3 C    N2   C2  
CONECT      C2     4 N    C3  1H2C 2H2C 
CONECT      C3     3 C2   C4   C17 
CONECT      C4     3 C3   C5   H4  
CONECT      C17    3 C3   C18  H17 
CONECT      C18    3 C17  C6   H18 
CONECT      C6     3 C18  C5   H6  
CONECT      C5     3 C4   C6   C7  
CONECT      C7     3 C5   N3   C8  
CONECT      N3     2 C7   C10 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     3 C8   N4   H9  
CONECT      N4     2 C9   C10 
CONECT      C10    3 N3   N4   N5  
CONECT      N5     2 C10  C11 
CONECT      C11    3 N5   C14  C12 
CONECT      C14    3 C11  C15  H14 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C16  H13 
CONECT      C16    3 C13  C15  H16 
CONECT      C15    3 C14  C16  N6  
CONECT      N6     3 C15  O2   O1  
CONECT      O2     2 N6   HO2 
CONECT      O1     1 N6  
CONECT      H      1 C   
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 C4  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H6     1 C6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT      H9     1 C9  
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      HO2    1 O2  
END
HET    MTW             44
HETNAM     MTW HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-
HETNAM   2 MTW YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)
HETNAM   3 MTW AMMONIUM
FORMUL      MTW    C19 H16 N7 O2 1+

RESIDUE   MTX     55
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   N3   NA2 
CONECT      NA2    3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C4A  NA4 
CONECT      NA4    3 C4  1HN4 2HN4 
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 1H9  2H9  
CONECT      N10    3 C9   C14  CM  
CONECT      CM     4 N10 1HM  2HM  3HM  
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  N    O   
CONECT      O      1 C   
CONECT      N      3 C    CA   HN  
CONECT      CA     4 N    CB   CT   HA  
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT     1HN4    1 NA4 
CONECT     2HN4    1 NA4 
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HO2    1 O2  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
END
HET    MTX             55
HETNAM     MTX METHOTREXATE
FORMUL      MTX    C20 H22 N8 O5

RESIDUE   MTY     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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   OH  
CONECT      CZ     3 CE1  CE2  HZ  
CONECT      OH     2 CE2  HOH 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HD2    1 CD2 
CONECT      HZ     1 CZ  
CONECT      HOH    1 OH  
xxCONECT      HXT    1 OXT 
END
HET    MTY             24
HETNAM     MTY META-TYROSINE
FORMUL      MTY    C9 H11 N1 O3

RESIDUE   MTZ     46
CONECT      C14    4 C15  N5  1H14 2H14 
CONECT      C15    4 C14  O   1H15 2H15 
CONECT      O      2 C15  C16 
CONECT      C16    4 O    C17 1H16 2H16 
CONECT      C17    4 C16  N5  1H17 2H17 
CONECT      N5     3 C14  C17  C11 
CONECT      C11    3 N5   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   N4  
CONECT      N4     2 C8   C5  
CONECT      C5     3 N4   N2   N3  
CONECT      N2     2 C5   C4  
CONECT      N3     2 C5   C6  
CONECT      C6     3 N3   C7   H6  
CONECT      C7     4 C6   C4  1H7C 2H7C 
CONECT      C4     3 N2   C7   C3  
CONECT      C3     3 C4   S    C1  
CONECT      S      2 C3   C   
CONECT      C1     3 C3   C2   N1  
CONECT      C2     4 C1  1H2C 2H2C 3H2C 
CONECT      N1     2 C1   C   
CONECT      C      3 S    N1   N   
CONECT      N      3 C   1HN  2HN  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H9     1 C9  
CONECT      H6     1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    MTZ             46
HETNAM     MTZ 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,
HETNAM   2 MTZ 5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE
FORMUL      MTZ    C18 H20 N6 O1 S1

RESIDUE   MUA     19
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   N9   C5  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 N1   C5   O6  
CONECT      O6     1 C6  
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     3 N7   N9   O8  
CONECT      N9     3 C4   C8   C10 
CONECT      C10    4 N9  1H10 2H10 3H10 
CONECT      O8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      HN7    1 N7  
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
END
HET    MUA             19
HETNAM     MUA 9-METHYL URIC ACID
FORMUL      MUA    C6 H6 N4 O3

RESIDUE   MUB     39
CONECT      C1     4 C2   O1   O5  1H   
CONECT      C2     4 C1   C3   N2  2H   
CONECT      C3     4 C2   C4   O3  3H   
CONECT      C4     4 C3   C5   O4  4H   
CONECT      C5     4 C4   C6   O5  5H   
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   O7   N2  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C10  C11  O3  9H   
CONECT      C10    3 C9   O11  O10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      O1     2 C1   HO1 
CONECT      O3     2 C3   C9  
CONECT      O4     2 C4   H4  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6  6HO  
CONECT      O7     1 C7  
CONECT      O11    2 C10  H1' 
CONECT      O10    1 C10 
CONECT      N2     3 C2   C7  2HN  
CONECT     1H      1 C1  
CONECT     2H      1 C2  
CONECT     2HN     1 N2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     3H      1 C3  
CONECT     9H      1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     4H      1 C4  
CONECT     5H      1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     6HO     1 O6  
CONECT      H4     1 O4  
xxCONECT      H1'    1 O11 
CONECT      HO1    1 O1  
END
HET    MUB             39
HETNAM     MUB N-ACETYLMURAMIC ACID
FORMUL      MUB    C11 H19 N1 O8

RESIDUE   MUG     42
CONECT      O1     2 C2   C8A 
CONECT      C2     3 O1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C4A  CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C4A    3 C4   C5   C8A 
CONECT      C5     3 C4A  C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   O1' 
CONECT      C8     3 C7   C8A  H8  
CONECT      C8A    3 O1   C4A  C8  
CONECT      C1'    4 C2'  O1'  O5'  H1' 
CONECT      O1'    2 C7   C1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2' 'HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      O4'    2 C4' 'HO4 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      O5'    2 C1'  C5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O6'    2 C6' 'HO6 
CONECT      H3     1 C3  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO6    1 O6' 
END
HET    MUG             42
HETNAM     MUG 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE
FORMUL      MUG    C16 H18 O8

RESIDUE   MUH     51
CONECT      C9     3 N3   C14  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  N4  
CONECT      C12    3 C11  C13  C15 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C9   C13  H14 
CONECT      C15    4 C12 1H15 2H15 3H15 
CONECT      N3     3 C9   C8   HN3 
CONECT      C8     3 N3   C17  O1  
CONECT      C16    3 C6   C17  H16 
CONECT      C17    3 C8   C16  C18 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C7  
CONECT      C20    3 C19  C6   H20 
CONECT      C6     3 C16  C20  H6  
CONECT      C7     4 C19  F3   F1   F2  
CONECT      F3     1 C7  
CONECT      F1     1 C7  
CONECT      F2     1 C7  
CONECT      N4     3 C11  C5   HN4 
CONECT      C21    3 C5   C4   C22 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  N5   H24 
CONECT      N5     2 C24  C5  
CONECT      C5     3 N4   C21  N5  
CONECT      C1     3 C4   C2   H1  
CONECT      C2     3 C1   N1   H2  
CONECT      N1     2 C2   C3  
CONECT      C3     3 N1   N2   H3  
CONECT      N2     2 C3   C4  
CONECT      C4     3 C21  C1   N2  
CONECT      O1     1 C8  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HN3    1 N3  
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H6     1 C6  
CONECT      HN4    1 N4  
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    MUH             51
HETNAM     MUH N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]
HETNAM   2 MUH PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE
FORMUL      MUH    C24 H18 N5 O1 F3

RESIDUE   MUI     84
CONECT      O45    1 C46 
CONECT      C46    3 O45  C47  C40 
CONECT      C47    4 C46 1H47 2H47 3H47 
CONECT      C40    3 C46  C41  C45 
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C41  C43  H42 
CONECT      C45    3 C40  C44  H45 
CONECT      C44    3 C45  C43  H44 
CONECT      C43    3 C42  C44  N24 
CONECT      N24    3 C43  C25  C26 
CONECT      C26    3 N24  O27  O28 
CONECT      O27    1 C26 
CONECT      O28    2 C26  C29 
CONECT      C25    4 N24  C29 1H25 2H25 
CONECT      C29    4 O28  C25  C21  H29 
CONECT      C21    3 C29  O22  N20 
CONECT      O22    1 C21 
CONECT      N20    3 C21  C19 HN20 
CONECT      C19    4 N20  C32  C17  H19 
CONECT      C32    4 C19  C38 1H32 2H32 
CONECT      C38    3 C32  C37  C33 
CONECT      C37    3 C38  C36  H37 
CONECT      C36    3 C37  C35  H36 
CONECT      C35    3 C36  C34  H35 
CONECT      C34    3 C35  C33  H34 
CONECT      C33    3 C38  C34  H33 
CONECT      C17    4 C19  C16  O18  H17 
CONECT      O18    2 C17 HO18 
CONECT      C16    4 C17  N11 1H16 2H16 
CONECT      N11    3 C16  S8   C12 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      S8     4 N11  O9   O10  C5  
CONECT      O10    1 S8  
CONECT      O9     1 S8  
CONECT      C5     3 S8   C4   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C2   H7  
CONECT      C2     3 C7   C3   O19 
CONECT      O19    2 C2   C18 
CONECT      C18    4 O19 1H18 2H18 3H18 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C5   C3   H4  
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H29    1 C29 
CONECT     HN20    1 N20 
CONECT      H19    1 C19 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H17    1 C17 
CONECT     HO18    1 O18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    MUI             84
HETNAM     MUI (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-
HETNAM   2 MUI 3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-
HETNAM   3 MUI OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE
FORMUL      MUI    C33 H39 N3 O8 S1

RESIDUE   MUL     81
CONECT      O1     1 C3  
CONECT      O2     2 C11  HO2 
CONECT      C1     4 C2   C9  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 O1   C2   C4  
CONECT      C4     4 C3   C5   C9   H4  
CONECT      C5     4 C4   C6   C14  C15 
CONECT      C6     4 C5   C7   C16  H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C1   C4   C8   C10 
CONECT      C10    4 C9   C11  C17  H10 
CONECT      C11    4 O2   C10  C12  H11 
CONECT      C12    4 C11  C13  C18  C19 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C5   C13  O3   H14 
CONECT      C15    4 C5  1H15 2H15 3H15 
CONECT      C16    4 C6  1H16 2H16 3H16 
CONECT      C17    4 C10 1H17 2H17 3H17 
CONECT      C18    4 C12 1H18 2H18 3H18 
CONECT      C19    3 C12  C20  H19 
CONECT      C20    3 C19 1H20 2H20 
CONECT      O3     2 C14  C21 
CONECT      C21    3 O3   C22  O4  
CONECT      O4     1 C21 
CONECT      C22    4 C21  S1  1H22 2H22 
CONECT      S1     2 C22  C23 
CONECT      C23    4 S1   C24 1H23 2H23 
CONECT      C24    4 C23  N1  1H24 2H24 
CONECT      N1     3 C24  C25  C27 
CONECT      C25    4 N1   C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 N1   C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H11    1 C11 
CONECT      HO2    1 O2  
CONECT      H10    1 C10 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    MUL             81
HETSYN     MUL (4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-
HETSYN   2 MUL 1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]
HETSYN   3 MUL ANNULEN-8-YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE
HETNAM     MUL TIAMULIN
FORMUL      MUL    C28 H47 N1 O4 S1

RESIDUE   MUP     43
CONECT      C1     4 C2   P   1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      CM     4 O2P 1HM  2HM  3HM  
CONECT      O1P    1 P   
CONECT      O2P    2 CM   P   
CONECT      O3P    2 P   3HOP 
CONECT      P      4 C1   O1P  O2P  O3P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
xxCONECT     3HOP    1 O3P 
END
HET    MUP             43
HETNAM     MUP METHOXYUNDECYLPHOSPHINIC ACID
FORMUL      MUP    C12 H27 O3 P1

RESIDUE   MUR     34
CONECT      C1     4 C2   O1   O5   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   N2   H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   C7  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 O3   C8   C9   H7  
CONECT      C8     3 C7   O8   O9  
CONECT      O8     1 C8  
CONECT      O9     2 C8   HO9 
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H7     1 C7  
xxCONECT      HO9    1 O9  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    MUR             34
HETNAM     MUR MURAMIC ACID
FORMUL      MUR    C9 H17 N1 O7

RESIDUE   MUS     58
CONECT      O16    2 C16  H16 
CONECT      C16    4 O16  C15 1H16 2H16 
CONECT      C15    4 C16  C14  H15  O15 
CONECT      O15    2 C15  H2  
CONECT      C14    4 C15  C13  H14  O14 
CONECT      O14    2 C14  H1  
CONECT      C13    4 C14  O13  H13  C12 
CONECT      O13    2 C13  C9  
CONECT      C12    4 C13  H12  N12  C11 
CONECT      N12    3 C12  H4   C17 
CONECT      C17    3 N12  O17  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O17    1 C17 
CONECT      C11    4 C12  H11  O11  C10 
CONECT      O11    2 C11  H7  
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 O13  C10  C19  O9  
CONECT      C19    3 C9   O19  O20 
CONECT      O19    2 C19  H19 
CONECT      O20    1 C19 
CONECT      O9     2 C9   C7  
CONECT      C7     3 O9   C6   C8  
CONECT      C6     3 C7   H6   C5  
CONECT      C8     3 C7   C8A  H8  
CONECT      C8A    3 C8   C4A  O1  
CONECT      C4A    3 C8A  C5   C4  
CONECT      C5     3 C6   C4A  H5  
CONECT      O1     2 C8A  C2  
CONECT      C2     3 O1   O2   C3  
CONECT      O2     1 C2  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C4A  C3   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
xxCONECT      H19    1 O19 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H8     1 C8  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H1     1 O14 
CONECT      H15    1 C15 
CONECT      H2     1 O15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H16    1 O16 
CONECT      H12    1 C12 
CONECT      H4     1 N12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H11    1 C11 
CONECT      H7     1 O11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    MUS             58
HETSYN     MUS METHYLUMBELLIFERYL SIALIC ACID
HETNAM     MUS 4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-
HETNAM   2 MUS DIDEOXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID
FORMUL      MUS    C21 H25 N1 O11

RESIDUE   MUT     84
CONECT      O9     1 S8  
CONECT      S8     4 O9   O10  N11  C5  
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   C7   O19 
CONECT      O19    2 C2   C18 
CONECT      C18    4 O19 1H18 2H18 3H18 
CONECT      C7     3 C2   C6   H7  
CONECT      C6     3 C5   C7   H6  
CONECT      N11    3 S8   C16  C12 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    4 N11  C17 1H16 2H16 
CONECT      C17    4 C16  C19  O18  H17 
CONECT      O18    2 C17 HO18 
CONECT      C19    4 C17  N20  C32  H19 
CONECT      C32    4 C19  C38 1H32 2H32 
CONECT      C38    3 C32  C37  C33 
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  C29  O22 
CONECT      O22    1 C21 
CONECT      C29    4 C21  C25  O28  H29 
CONECT      O28    2 C29  C26 
CONECT      C26    3 O28  N24  O27 
CONECT      O27    1 C26 
CONECT      C25    4 C29  N24 1H25 2H25 
CONECT      N24    3 C26  C25  C43 
CONECT      C43    3 N24  C42  C44 
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    3 C41  C47  O45 
CONECT      O45    1 C46 
CONECT      C47    4 C46 1H47 2H47 3H47 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     HO18    1 O18 
CONECT      H19    1 C19 
CONECT     1H32    1 C32 
CONECT     2H32    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     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H40    1 C40 
CONECT      H42    1 C42 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
END
HET    MUT             84
HETNAM     MUT (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-
HETNAM   2 MUT 3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-
HETNAM   3 MUT OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE
FORMUL      MUT    C33 H39 N3 O8 S1

RESIDUE   MUU     71
CONECT      O10    1 S8  
CONECT      S8     4 O10  O9   N11  C5  
CONECT      O9     1 S8  
CONECT      C5     3 S8   C6   C4  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   O19  C2  
CONECT      O19    2 C7   C18 
CONECT      C18    4 O19 1H18 2H18 3H18 
CONECT      C2     3 C7   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C5   C3   H4  
CONECT      N11    3 S8   C16  C12 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C15    4 C13  C14 1H15 2H15 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C16    4 N11  C17 1H16 2H16 
CONECT      C17    4 C16  C19  O18  H17 
CONECT      O18    2 C17 HO18 
CONECT      C19    4 C17  N20  C32  H19 
CONECT      C32    4 C19  C38 1H32 2H32 
CONECT      C38    3 C32  C37  C33 
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  C23  O22 
CONECT      O22    1 C21 
CONECT      C23    4 C21  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    3 C24  N27  O26 
CONECT      O26    1 C25 
CONECT      N27    3 C25  C28 HN27 
CONECT      C28    4 N27 1H28 2H28 3H28 
CONECT      H6     1 C6  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     HO18    1 O18 
CONECT      H19    1 C19 
CONECT     1H32    1 C32 
CONECT     2H32    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     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     HN27    1 N27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    MUU             71
HETNAM     MUU N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-
HETNAM   2 MUU METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-
HETNAM   3 MUU METHYLSUCCINAMIDE
FORMUL      MUU    C26 H35 N3 O6 S1

RESIDUE   MUV     64
CONECT      O26    1 C25 
CONECT      C25    3 O26  N27  C24 
CONECT      N27    3 C25  C28 HN27 
CONECT      C28    4 N27 1H28 2H28 3H28 
CONECT      C24    4 C25  C23 1H24 2H24 
CONECT      C23    4 C24  C21 1H23 2H23 
CONECT      C21    3 C23  O22  N20 
CONECT      O22    1 C21 
CONECT      N20    3 C21  C19 HN20 
CONECT      C19    4 N20  C32  C17  H19 
CONECT      C32    4 C19  C38 1H32 2H32 
CONECT      C38    3 C32  C37  C33 
CONECT      C37    3 C38  C36  H37 
CONECT      C36    3 C37  C35  H36 
CONECT      C35    3 C36  C34  H35 
CONECT      C34    3 C35  C33  H34 
CONECT      C33    3 C38  C34  H33 
CONECT      C17    4 C19  C16  O18  H17 
CONECT      O18    2 C17 HO18 
CONECT      C16    4 C17  N11 1H16 2H16 
CONECT      N11    3 C16  S8   C12 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C13  C14 1H15 2H15 
CONECT      S8     4 N11  O9   O10  C5  
CONECT      O9     1 S8  
CONECT      O10    1 S8  
CONECT      C5     3 S8   O4   C1  
CONECT      O4     2 C5   C3  
CONECT      C3     3 O4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C5   C2   H1  
CONECT     HN27    1 N27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     HN20    1 N20 
CONECT      H19    1 C19 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H17    1 C17 
CONECT     HO18    1 O18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
END
HET    MUV             64
HETNAM     MUV N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-
HETNAM   2 MUV FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-
HETNAM   3 MUV METHYLSUCCINAMIDE
FORMUL      MUV    C23 H31 N3 O6 S1

RESIDUE   MVA     22
CONECT      N      3 CA   CN   HN  
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
END
HET    MVA             22
HETNAM     MVA N-METHYLVALINE
FORMUL      MVA    C6 H13 N1 O2

RESIDUE   MVB     48
CONECT      O1     2 C9   HO1 
CONECT      C1     3 C10  O2   O3  
CONECT      O2     1 C1  
CONECT      O3     2 C1   C7  
CONECT      O5     2 C20  HO5 
CONECT      C7     4 O3   C12  C8   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 O1   C8   C10  H9  
CONECT      C10    4 C1   C9  1H10 2H10 
CONECT      C11    4 C15 1H11 2H11 3H11 
CONECT      C12    4 C7   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C19  C15  H14 
CONECT      C15    4 C11  C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C23  C19 
CONECT      C19    4 C14  C18  C20  H19 
CONECT      C20    4 O5   C19  C21  H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C18  C22  H23 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H20    1 C20 
CONECT      HO5    1 O5  
CONECT      H19    1 C19 
CONECT      H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      HO1    1 O1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    MVB             48
HETNAM     MVB (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-
HETNAM   2 MVB [(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]
HETNAM   3 MVB ETHYL]-1-NAPHTHALENOL
FORMUL      MVB    C18 H26 O4

RESIDUE   MVD     77
CONECT      O3     2 C3   HO3 
CONECT      O25    2 C25  H25 
CONECT      C1     4 O1   H1   C10  C2  
CONECT      C2     4 C1   C3   H2   C28 
CONECT      C3     4 O3   C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C14 
CONECT      C9     4 C8  1H9  2H9   C11 
CONECT      C10    3 C1   C5   C19 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12  C18  C14  C17 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    3 C10 1H19 2H19 
CONECT      C20    4 C17  H20  C21  C22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 O25  C24  C26  C27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      O1     2 C1   HO1 
CONECT      C28    4 C2  1H28 2H28 3H28 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    MVD             77
HETSYN     MVD 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-
HETSYN   2 MVD METHYL-,(1A,2A,3B,5Z,7E)
HETNAM     MVD 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3
FORMUL      MVD    C28 H46 O3

RESIDUE   MW1      4
CONECT     MN      1 O1  
CONECT      O1     3MN   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    MW1              4
HETNAM     MW1 MANGANESE ION, 1 WATER COORDINATED
FORMUL      MW1    H2 O1 MN1 2+

RESIDUE   MW2      7
CONECT     MN      2 O1   O2  
CONECT      O1     3MN   1HO1 2HO1 
CONECT      O2     3MN   1HO2 2HO2 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
END
HET    MW2              7
HETNAM     MW2 MANGANESE DIHYDRATE ION
FORMUL      MW2    H4 O2 MN1 2+

RESIDUE   MW3     10
CONECT     MN      3 O1   O2   O3  
CONECT      O1     3MN   1HO1 2HO1 
CONECT      O2     3MN   1HO2 2HO2 
CONECT      O3     3MN   1HO3 2HO3 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
END
HET    MW3             10
HETNAM     MW3 MANGANESE ION, 3 WATERS COORDINATED
FORMUL      MW3    H6 O3 MN1 2+

RESIDUE   MX1     48
CONECT      O4     2 C7   HO4 
CONECT      C7     3 O4   C4   O3  
CONECT      O3     1 C7  
CONECT      C4     3 C7   C5   N1  
CONECT      N1     2 C4   C3  
CONECT      C5     3 C4   C6   C8  
CONECT      C8     3 C5  1H8  2H8  
CONECT      C6     4 C5   O2  1H6  2H6  
CONECT      O2     2 C6   C3  
CONECT      C3     4 N1   O2   C2   H3  
CONECT      C2     4 C3   O5   N2   C1  
CONECT      C1     3 C2   O32  O31 
CONECT      O32    2 C1   H32 
CONECT      O31    1 C1  
CONECT      O5     2 C2   C9  
CONECT      C9     4 O5  1H9  2H9  3H9  
CONECT      N2     3 C2   C10  HN2 
CONECT      C10    3 N2   O6   C11 
CONECT      O6     1 C10 
CONECT      C11    4 C10  C12  C13  H11 
CONECT      C12    3 C11  O8   O7  
CONECT      O8     2 C12  HO8 
CONECT      O7     1 C12 
CONECT      C13    3 C11  C18  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C18    3 C13  C17  H18 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    3 C17  O9   C15 
CONECT      O9     2 C16  HO9 
CONECT      C15    3 C14  C16  H15 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN2    1 N2  
CONECT      H11    1 C11 
xxCONECT      HO8    1 O8  
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      HO9    1 O9  
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HO4    1 O4  
xxCONECT      H32    1 O32 
END
HET    MX1             48
HETSYN     MX1 MOXALACTAM (HYDROLYZED)
HETNAM     MX1 (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]
HETNAM   2 MX1 AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-
HETNAM   3 MX1 OXAZINE-4-CARBOXYLIC ACID
FORMUL      MX1    C18 H18 N2 O10

RESIDUE   MX3     40
CONECT      C1     3 C7   C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      N20    3 N2  1H20 2H20 
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   N3  1H7C 2H7C 
CONECT      C9     4 C10  C15 1H9C 2H9C 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  N2   O6  
CONECT      C15    3 C9   N3   O4  
CONECT      C12    4 N2   C13 1H12 2H12 
CONECT      C13    3 C12  O7   O8  
CONECT      C14    4 N3  1H14 2H14 3H14 
CONECT      N2     3 N20  C11  C12 
CONECT      N3     3 C7   C15  C14 
CONECT      O4     1 C15 
CONECT      O6     1 C11 
CONECT      O7     1 C13 
CONECT      O8     2 C13  H8  
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      H8     1 O8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    MX3             40
HETSYN     MX3 AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE
HETNAM     MX3 (1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)
HETNAM   2 MX3 ACETIC ACID
FORMUL      MX3    C14 H19 N3 O4

RESIDUE   MX4     36
CONECT      C2     4 C3   C7  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     3 C3   O5   O6  
CONECT      O5     1 C4  
CONECT      O6     2 C4   C9  
CONECT      C7     3 C2   O8   N9  
CONECT      O8     1 C7  
CONECT      N9     3 C7   C10  N16 
CONECT      C10    4 N9   C18 1H10 2H10 
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 C15  C17  H16 
CONECT      C17    3 C12  C16  C9  
CONECT      C18    3 C10  O19  O20 
CONECT      C9     4 O6   C17 1H9C 2H9C 
CONECT      O19    1 C18 
CONECT      N16    3 N9  1H16 2H16 
CONECT      O20    2 C18  H20 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
xxCONECT      H20    1 O20 
END
HET    MX4             36
HETNAM     MX4 {1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
FORMUL      MX4    C13 H16 N2 O5

RESIDUE   MX5     41
CONECT      C1     3 C2   C6   C7  
CONECT      C2     4 C1   C19 1H2C 2H2C 
CONECT      N20    3 N2  1H20 2H20 
CONECT      C4     3 C5   C24  H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C1   N3   C24 
CONECT      C9     4 C10  C15 1H9C 2H9C 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  N2   O6  
CONECT      C15    3 C9   N3   O4  
CONECT      C12    4 C13  N2  1H12 2H12 
CONECT      C13    3 C12  O7   O8  
CONECT      C14    4 N3   C19 1H14 2H14 
CONECT      N2     3 N20  C11  C12 
CONECT      N3     3 C7   C15  C14 
CONECT      O4     1 C15 
CONECT      O6     1 C11 
CONECT      O7     1 C13 
CONECT      C19    4 C2   C14 1H19 2H19 
CONECT      O8     2 C13  H8  
CONECT      C24    3 C4   C7   H24 
CONECT      H6     1 C6  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H5     1 C5  
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT      H4     1 C4  
CONECT      H24    1 C24 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      H8     1 O8  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    MX5             41
HETSYN     MX5 {N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-
HETSYN   2 MX5 ENOYL]-HYDRAZINO}-ACETIC ACID
HETNAM     MX5 {1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]
HETNAM   2 MX5 HYDRAZINO}ACETIC ACID
FORMUL      MX5    C15 H19 N3 O4

RESIDUE   MXA     43
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   N3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C4A  N4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C4A    3 C4   C5   C8A 
CONECT      C5     3 C4A  C6   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
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   C1' 1H9  2H9  
CONECT      C1'    3 C9   C2'  C6' 
CONECT      C2'    3 C1'  C3'  O2' 
CONECT      O2'    2 C2'  C21 
CONECT      C21    4 O2' 1H21 2H21 3H21 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C5'  H4' 
CONECT      C5'    3 C4'  C6'  O5' 
CONECT      O5'    2 C5'  C51 
CONECT      C51    4 O5' 1H51 2H51 3H51 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT      H6'    1 C6' 
END
HET    MXA             43
HETNAM     MXA 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]
HETNAM   2 MXA PYRIMIDINE-2,4-DIAMINE
FORMUL      MXA    C17 H19 N5 O2

RESIDUE   MXE     13
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1  1H1  2H1   C2  
CONECT      C2     4 C1  1H2  2H2   O2  
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2  1H3  2H3  3H3  
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    MXE             13
HETNAM     MXE 2-METHOXYETHANOL
FORMUL      MXE    C3 H8 O2

RESIDUE   MXG     76
CONECT      O34    1 C33 
CONECT      C33    3 O34  C35  N32 
CONECT      C35    4 C33 1H35 2H35 3H35 
CONECT      N32    3 C33  C30  H32 
CONECT      C30    4 N32  C31  C28  H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C28    3 C30  O29  N27 
CONECT      O29    1 C28 
CONECT      N27    3 C28  C23  H27 
CONECT      C23    4 N27  C24  C22  H23 
CONECT      C24    3 C23  O26  O25 
CONECT      O26    2 C24  H26 
CONECT      O25    1 C24 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 C22  C19 1H21 2H21 
CONECT      C19    3 C21  O20  N18 
CONECT      O20    1 C19 
CONECT      N18    3 C19  C12  H18 
CONECT      C12    4 N18  C13  C10  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  N17 1H16 2H16 
CONECT      N17    3 C16 1H17 2H17 
CONECT      C10    3 C12  O11  N9  
CONECT      O11    1 C10 
CONECT      N9     3 C10  C7   HN9 
CONECT      C7     4 N9   C8   C6   HC7 
CONECT      C8     3 C7   O8A  HC8 
CONECT      O8A    1 C8  
CONECT      C6     4 C7   S1   N5   HC6 
CONECT      S1     2 C6   C2  
CONECT      N5     2 C6   C4  
CONECT      C4     3 N5   C4A  C3  
CONECT      C4A    3 C4   O4B  O4A 
CONECT      O4B    1 C4A 
CONECT      O4A    2 C4A  HO4 
CONECT      C3     3 C4   C3A  C2  
CONECT      C3A    3 C3  1HC3 2HC3 
CONECT      C2     4 S1   C3  1HC2 2HC2 
xxCONECT      HO4    1 O4A 
CONECT     1HC3    1 C3A 
CONECT     2HC3    1 C3A 
CONECT      HC6    1 C6  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HN9    1 N9  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 N17 
CONECT     2H17    1 N17 
CONECT      H18    1 N18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
xxCONECT      H26    1 O26 
CONECT      H27    1 N27 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H32    1 N32 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    MXG             76
HETNAM     MXG 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-
HETNAM   2 MXG BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-
HETNAM   3 MXG METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC
HETNAM   4 MXG ACID
FORMUL      MXG    C24 H36 N6 O9 S1

RESIDUE   MXL     56
CONECT      O1     1 C1  
CONECT      C1     3 O1   C2   N1  
CONECT      C2     4 C1   C3   O5   N2  
CONECT      C3     4 C2   N1   O2  1H3  
CONECT      N1     3 C1   C3   C4  
CONECT      C4     3 N1   C5   C7  
CONECT      C5     3 C4   C6   C8  
CONECT      C6     4 C5   O2  1H6  2H6  
CONECT      O2     2 C3   C6  
CONECT      C7     3 C4   O3   O4  
CONECT      O3     1 C7  
CONECT      O4     2 C7  1HO4 
CONECT      C8     4 C5   S1  1H8  2H8  
CONECT      O5     2 C2   C9  
CONECT      C9     4 O5  1H9  2H9  3H9  
CONECT      N2     3 C2   C10 1HN2 
CONECT      C10    3 N2   O6   C11 
CONECT      O6     1 C10 
CONECT      C11    4 C10  C12  C13 1H11 
CONECT      C12    3 C11  O7   O8  
CONECT      O7     2 C12 1HO7 
CONECT      O8     1 C12 
CONECT      C13    3 C11  C14  C18 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17  O9  
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C13  C17 1H18 
CONECT      O9     2 C16 1HO9 
CONECT      S1     2 C8   C19 
CONECT      C19    3 S1   N3   N6  
CONECT      N3     2 C19  N4  
CONECT      N4     2 N3   N5  
CONECT      N5     2 N4   N6  
CONECT      N6     3 C19  N5   C20 
CONECT      C20    4 N6  1H20 2H20 3H20 
CONECT     1HO9    1 O9  
CONECT     1H15    1 C15 
CONECT     1H14    1 C14 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H11    1 C11 
CONECT     1HN2    1 N2  
CONECT     1HO7    1 O7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HO4    1 O4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    MXL             56
HETSYN     MXL 7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-
HETSYN   2 MXL (3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-
HETSYN   3 MXL OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
HETNAM     MXL MOXALACTAM
FORMUL      MXL    C20 H20 N6 O9 S1

RESIDUE   MXY     26
CONECT      C1     4 C2   O5   OGL  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   C6   H5  
CONECT      O2     2 C2   CM  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      CM     4 O2  1HCM 2HCM 3HCM 
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      OGL    2 C1   HOG 
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1HCM    1 CM  
CONECT     2HCM    1 CM  
CONECT     3HCM    1 CM  
CONECT      HOG    1 OGL 
CONECT      H1     1 C1  
END
HET    MXY             26
HETNAM     MXY 2-O-METHYL FUCOSE
FORMUL      MXY    C7 H14 O5

RESIDUE   MXZ     26
CONECT      C1     4 O1   O5  1H1C  C2  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O1     2 C1   H1  
CONECT      O2     2 C2   CM  
CONECT      O3     2 C3   HA  
CONECT      O4     2 C4   HB  
CONECT      O5     2 C1   C5  
CONECT      CM     4 O2  1HMC 2HMC 3HMC 
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
CONECT     1H1C    1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1HMC    1 CM  
CONECT     2HMC    1 CM  
CONECT     3HMC    1 CM  
CONECT      H1     1 O1  
CONECT      HA     1 O3  
CONECT      H4     1 C4  
CONECT      HB     1 O4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
END
HET    MXZ             26
HETNAM     MXZ 6-DEOXY-2-O-METHYL-ALPHA-L-GALACTOPYRANOSE
FORMUL      MXZ    C7 H14 O5

RESIDUE   MY1     51
CONECT      C1     3 N2   O3   C9  
CONECT      N2     3 C1   N4   C5  
CONECT      O3     1 C1  
CONECT      N4     3 N2  1H4N 2H4N 
CONECT      C5     4 N2   C6  1H5C 2H5C 
CONECT      C6     3 C5   O7   O8  
CONECT      O7     2 C6   H7  
CONECT      O8     1 C6  
CONECT      C9     4 C1   C10 1H9C 2H9C 
CONECT      C10    4 C9   O11  C12  H10 
CONECT      O11    2 C10  H11 
CONECT      C12    3 C10  N13  O14 
CONECT      N13    3 C12  C15  C16 
CONECT      O14    1 C12 
CONECT      C15    4 N13  C23 1H15 2H15 
CONECT      C16    4 N13  C17 1H16 2H16 
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 C15  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     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
xxCONECT      H7     1 O7  
CONECT      H10    1 C10 
CONECT      H11    1 O11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H18    1 C18 
CONECT      H22    1 C22 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H24    1 C24 
CONECT      H28    1 C28 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
END
HET    MY1             51
HETNAM     MY1 [N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-
HETNAM   2 MY1 ACETIC ACID
FORMUL      MY1    C20 H23 N3 O5

RESIDUE   MY2     37
CONECT      C2     4 C7   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4   O57  H3  
CONECT      C4     3 C3   O5   O6  
CONECT      O5     1 C4  
CONECT      O6     2 C4   C9  
CONECT      C7     3 C2   N9   O8  
CONECT      O8     1 C7  
CONECT      N9     3 C7   C10  N16 
CONECT      C10    4 N9   C18 1H10 2H10 
CONECT      C12    3 C17  C13  H12 
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  C9  
CONECT      C18    3 C10  O19  O20 
CONECT      C9     4 O6   C17 1H9C 2H9C 
CONECT      O19    1 C18 
CONECT      N16    3 N9  1H16 2H16 
CONECT      O20    2 C18  H20 
CONECT      O57    2 C3   H57 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
xxCONECT      H20    1 O20 
CONECT      H3     1 C3  
CONECT      H57    1 O57 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
END
HET    MY2             37
HETNAM     MY2 {1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]
HETNAM   2 MY2 HYDRAZINO}ACETIC ACID
FORMUL      MY2    C13 H16 N2 O6

RESIDUE   MY3     38
CONECT      C1     3 C6   C7   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      N20    31H20 2H20  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  
CONECT      C7     4 C1  1H7C 2H7C  N3  
CONECT      C9     4 C10  C15  O57  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  N2   O6  
CONECT      C15    3 C9   N3   O4  
CONECT      C12    41H12 2H12  C13  N2  
CONECT      C13    3 C12  O8   O7  
CONECT      N2     3 N20  C11  C12 
CONECT      N3     3 C7   C15  HA  
CONECT      O4     1 C15 
CONECT      O6     1 C11 
CONECT      O7     1 C13 
CONECT      O8     2 C13  H8  
CONECT      O57    2 C9   H57 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H3     1 C3  
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HA     1 N3  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H57    1 O57 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      H8     1 O8  
END
HET    MY3             38
HETNAM     MY3 [N-(3-BENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO] -
HETNAM   2 MY3 ACETIC ACID
FORMUL      MY3    C13 H17 N3 O5

RESIDUE   MY4     41
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      N20    3 N2  1H20 2H20 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C16 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C9     4 C10  C15  O14  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  N2   O6  
CONECT      C15    3 C9   N3   O4  
CONECT      C12    4 C13  N2  1H12 2H12 
CONECT      C13    3 C12  O7   O8  
CONECT      C14    4 N3   C16 1H14 2H14 
CONECT      N2     3 N20  C11  C12 
CONECT      N3     3 C15  C14  HA  
CONECT      O4     1 C15 
CONECT      O6     1 C11 
CONECT      O7     2 C13  H7  
CONECT      O8     1 C13 
CONECT      O14    2 C9   H14 
CONECT      C16    4 C4   C14 1H16 2H16 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT      H5     1 C5  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H14    1 O14 
CONECT      HA     1 N3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      H7     1 O7  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    MY4             41
HETNAM     MY4 (1-{(3S)-3-HYDROXY-4-OXO-4-[(2-PHENYLETHYL)AMINO]
HETNAM   2 MY4 BUTANOYL}HYDRAZINO)ACETIC ACID
FORMUL      MY4    C14 H19 N3 O5

RESIDUE   MY5     48
CONECT      N1     3 N2   C3   C4  
CONECT      N2     3 N1  1H2N 2H2N 
CONECT      C3     4 N1   C6  1H3C 2H3C 
CONECT      C4     3 N1   O5   C9  
CONECT      O5     1 C4  
CONECT      C6     3 C3   O7   O8  
CONECT      O7     1 C6  
CONECT      O8     2 C6   H8  
CONECT      C9     4 C4   C10 1H9C 2H9C 
CONECT      C10    4 C9   C11  O28  H10 
CONECT      C11    3 C10  O12  N13 
CONECT      O12    1 C11 
CONECT      N13    3 C11  C14  H13 
CONECT      C14    4 N13  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    3 C14  O17  N18 
CONECT      O17    1 C16 
CONECT      N18    3 C16  C19  H18 
CONECT      C19    4 N18  C23 1H19 2H19 
CONECT      C20    3 C21  C25  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C19  C22  C24 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C20  C24  H25 
CONECT      O28    2 C10  H28 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
xxCONECT      H8     1 O8  
CONECT      H10    1 C10 
CONECT      H28    1 O28 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H25    1 C25 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
END
HET    MY5             48
HETNAM     MY5 {1-[(3S)-4-{[(1S)-2-(BENZYLAMINO)-1-METHYL-2-OXOETHYL]
HETNAM   2 MY5 AMINO}-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
FORMUL      MY5    C16 H22 N4 O6

RESIDUE   MYA    125
CONECT      N6A    3 C6A 1H6A 2H6A 
CONECT      C6A    3 N6A  N1A  C5A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A CH2A 
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 CH8A 
CONECT      CFM    4 CEM 1HFM 2HFM 3HFM 
CONECT      CBM    4 CCM  CAM 1HBM 2HBM 
CONECT      CCM    4 CBM  CDM 1HCM 2HCM 
CONECT      CDM    4 CCM  CEM 1HDM 2HDM 
CONECT      CEM    4 CFM  CDM 1HEM 2HEM 
CONECT      CAM    4 CBM  C9M 1HAM 2HAM 
CONECT      C9M    4 CAM  C8M 1H9M 2H9M 
CONECT      C8M    4 C9M  C7M 1H8M 2H8M 
CONECT      C7M    4 C8M  C6M 1H7M 2H7M 
CONECT      C3M    4 C4M  C2M 1H3M 2H3M 
CONECT      C4M    4 C3M  C5M 1H4M 2H4M 
CONECT      C5M    4 C4M  C6M 1H5M 2H5M 
CONECT      C6M    4 C7M  C5M 1H6M 2H6M 
CONECT      C2M    3 C3M  O2M  S1  
CONECT      O2M    1 C2M 
CONECT      P3X    4 O7A  O8A  O9A  O3X 
CONECT      O7A    2 P3X OH7A 
CONECT      O8A    2 P3X OH8A 
CONECT      O9A    1 P3X 
CONECT      O3X    2 P3X  C3X 
CONECT      S1     2 C2M  C2  
CONECT      N4     3 C5   C3  1HN4 
CONECT      C5     3 N4   O5   C6  
CONECT      O5     1 C5  
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   N8  1HC7 2HC7 
CONECT      N8     3 C7   C9  1HN8 
CONECT      C9     3 N8   O9   C10 
CONECT      O9     1 C9  
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C11    4 C13  C14  C12  C10 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      C12    4 C11  O6A 1H12 2H12 
CONECT      P1A    4 O2A  O1A  O3A  O5X 
CONECT      O2A    2 P1A OH2A 
CONECT      O1A    1 P1A 
CONECT      O3A    2 P1A  P2A 
CONECT      O5X    2 P1A  C5X 
CONECT      C4X    5 O4X  C3X  C5X 1H4X 1H3X 
CONECT      O4X    2 C4X  C1X 
CONECT      C1X    4 N9A  O4X  C2X CH1X 
CONECT      C2X    4 C1X  O2X  C3X CH2X 
CONECT      O2X    2 C2X OH2X 
CONECT      C3X    3 O3X  C4X  C2X 
CONECT      C5X    4 O5X  C4X 1H5X 2H5X 
CONECT      P2A    4 O3A  O4A  O5A  O6A 
CONECT      O4A    2 P2A OH4A 
CONECT      O5A    1 P2A 
CONECT      O6A    2 C12  P2A 
CONECT      C10    5 C9   C11  O10 CH10 OH10 
CONECT      O10    1 C10 
CONECT      C3     4 N4   C2  1HC3 2HC3 
CONECT      C2     4 S1   C3  1HC2 2HC2 
CONECT     1HFM    1 CFM 
CONECT     2HFM    1 CFM 
CONECT     3HFM    1 CFM 
CONECT     1HEM    1 CEM 
CONECT     2HEM    1 CEM 
CONECT     1HDM    1 CDM 
CONECT     2HDM    1 CDM 
CONECT     1HCM    1 CCM 
CONECT     2HCM    1 CCM 
CONECT     1HBM    1 CBM 
CONECT     2HBM    1 CBM 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1H9M    1 C9M 
CONECT     2H9M    1 C9M 
CONECT     1H8M    1 C8M 
CONECT     2H8M    1 C8M 
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     1H6M    1 C6M 
CONECT     2H6M    1 C6M 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     1H4M    1 C4M 
CONECT     2H4M    1 C4M 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HN4    1 N4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HN8    1 N8  
CONECT     CH10    1 C10 
CONECT     OH10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT     OH4A    1 O4A 
xxCONECT     OH2A    1 O2A 
CONECT     1H5X    1 C5X 
CONECT     2H5X    1 C5X 
CONECT     1H4X    1 C4X 
CONECT     1H3X    1 C4X 
xxCONECT     OH7A    1 O7A 
xxCONECT     OH8A    1 O8A 
CONECT     CH2X    1 C2X 
CONECT     OH2X    1 O2X 
CONECT     CH1X    1 C1X 
CONECT     CH8A    1 C8A 
CONECT     CH2A    1 C2A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
END
HET    MYA            125
HETSYN     MYA MYRISTOYL-COA
HETNAM     MYA TETRADECANOYL-COA
FORMUL      MYA    C35 H62 N7 O17 P3 S1

RESIDUE   MYC     33
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    3 C9   C11  O27 
CONECT      C11    3 C10  C14  O12 
CONECT      C14    3 C11  C15  C19 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  O25 
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  HO3 
CONECT      O24    2 C17  HO4 
CONECT      O25    2 C16  HO5 
CONECT      O27    2 C10  HO7 
CONECT      O29    2 C6   HO9 
CONECT      O30    2 C2   HO0 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H15    1 C15 
CONECT      H19    1 C19 
CONECT      HO3    1 O23 
CONECT      HO4    1 O24 
CONECT      HO5    1 O25 
CONECT      HO7    1 O27 
CONECT      HO9    1 O29 
CONECT      HO0    1 O30 
END
HET    MYC             33
HETSYN     MYC 2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-
HETSYN   2 MYC BENZOPYRAN-4-ONE; 3,3',4',5,5',7-HEXAHYDROXYFLAVONE;
HETSYN   3 MYC MYRICETIN; CANNABISCETIN
HETNAM     MYC 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN
HETNAM   2 MYC -4-ONE
FORMUL      MYC    C15 H10 O8

RESIDUE   MYD     72
CONECT      C53    4 O51 1H53 2H53 3H53 
CONECT      O51    2 C53  C46 
CONECT      C46    3 O51  C47  C39 
CONECT      C47    3 C46  C52  C48 
CONECT      C52    4 C47 1H52 2H52 3H52 
CONECT      C48    3 C47  C49  C41 
CONECT      C49    4 C48  O50 1H49 2H49 
CONECT      O50    2 C49  C42 
CONECT      C42    3 O50  O43  C41 
CONECT      O43    1 C42 
CONECT      C41    3 C48  C42  C40 
CONECT      C40    3 C41  O31  C39 
CONECT      O31    2 C40  H31 
CONECT      C39    3 C46  C40  C38 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  O36 1H37 2H37 
CONECT      O36    2 C37  P35 
CONECT      P35    4 O36  O45  O30  C34 
CONECT      O45    2 P35  H45 
CONECT      O30    1 P35 
CONECT      C34    4 P35  P33 1H34 2H34 
CONECT      P33    4 C34  O44  O29  O32 
CONECT      O44    2 P33  H44 
CONECT      O29    1 P33 
CONECT      O32    2 P33  C28 
CONECT      C28    4 O32  C27 1H28 2H28 
CONECT      C27    4 C28  O24  C26  H27 
CONECT      O24    2 C27  C23 
CONECT      C26    4 C27  O25  C22  H26 
CONECT      O25    2 C26  H25 
CONECT      C22    4 C26  O21  C23  H22 
CONECT      O21    2 C22  H21 
CONECT      C23    4 O24  C22  N20  H23 
CONECT      N20    3 C23  C16  C19 
CONECT      C16    3 N20  N15  H16 
CONECT      N15    2 C16  C14 
CONECT      C14    3 N15  C19  C13 
CONECT      C19    3 N20  C14  N18 
CONECT      N18    2 C19  C17 
CONECT      C17    3 N18  N12  H17 
CONECT      N12    2 C17  C13 
CONECT      C13    3 C14  N12  N11 
CONECT      N11    3 C13 1H11 2H11 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 O21 
CONECT      H25    1 O25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
xxCONECT      H44    1 O44 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
xxCONECT      H45    1 O45 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H31    1 O31 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
END
HET    MYD             72
HETSYN     MYD C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE
HETNAM     MYD {[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-
HETNAM   2 MYD FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-
HETNAM   3 MYD PHOSPHONIC ACID MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-
HETNAM   4 MYD 3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-ETHYL] ESTER
FORMUL      MYD    C23 H29 N5 O13 P2

RESIDUE   MYE     56
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C26  N6   H5  
CONECT      N6     3 C5   C7   HN6 
CONECT      C7     3 N6   O8   C9  
CONECT      O8     1 C7  
CONECT      C9     4 C7   C10  N14  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12  C13  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      N14    3 C9   C15  H14 
CONECT      C15    3 N14  O16  O17 
CONECT      O16    1 C15 
CONECT      O17    2 C15  C18 
CONECT      C18    4 O17  C19 1H18 2H18 
CONECT      C19    3 C18  C25  C20 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C24 BR2  
CONECT     BR2     1 C22 
CONECT      C24    3 C22  C25  H24 
CONECT      C25    3 C19  C24  H25 
CONECT      C26    3 C5   O27  H26 
CONECT      O27    1 C26 
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H26    1 C26 
CONECT      HN6    1 N6  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H14    1 N14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    MYE             56
HETNAM     MYE N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-
HETNAM   2 MYE FORMYLPENTYL]-L-LEUCINAMIDE
FORMUL      MYE    C20 H29 N2 O4 BR1

RESIDUE   MYF     32
CONECT      O22    1 C7  
CONECT      C7     3 O22  C6   C8  
CONECT      C6     3 C7   C1   C5  
CONECT      C1     3 C6   O21  C2  
CONECT      O21    2 C1  HO21 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   O20  C4  
CONECT      O20    2 C3  HO20 
CONECT      C5     3 C6   C4   O10 
CONECT      C4     3 C3   C5   H4  
CONECT      O10    2 C5   C9  
CONECT      C9     3 O10  C8   C11 
CONECT      C8     3 C7   C9   H8  
CONECT      C11    3 C9   C12  C16 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  O19  C14 
CONECT      O19    2 C13 HO19 
CONECT      C14    3 C13  C15  O18 
CONECT      O18    2 C14 HO18 
CONECT      C15    3 C14  C16  O17 
CONECT      C16    3 C11  C15  H16 
CONECT      O17    2 C15 HO17 
CONECT     HO21    1 O21 
CONECT      H2     1 C2  
CONECT     HO20    1 O20 
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H12    1 C12 
CONECT     HO19    1 O19 
CONECT     HO18    1 O18 
CONECT      H16    1 C16 
CONECT     HO17    1 O17 
END
HET    MYF             32
HETSYN     MYF 2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-
HETSYN   2 MYF BENZOPYRAN-4-ONE; PENTAHYDROXYFLAVONE
HETNAM     MYF 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-
HETNAM   2 MYF ONE
FORMUL      MYF    C15 H10 O7

RESIDUE   MYG     46
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      C7     4 C8   O6   O11  H7  
CONECT      C8     4 C7   C9   N8   H8  
CONECT      C9     4 C8   C10  O9   H9  
CONECT      C10    4 C9   C11  O10  H10 
CONECT      C11    4 C10  C12  O11  H11 
CONECT      C12    4 C11  O12 1H12 2H12 
CONECT      N8     3 C8  1HN8 2HN8 
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   C7  
CONECT      O9     2 C9   HO9 
CONECT      O10    2 C10 0HO1 
CONECT      O11    2 C7   C11 
CONECT      O12    2 C12 2HO1 
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     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT      HO9    1 O9  
CONECT     0HO1    1 O10 
CONECT     2HO1    1 O12 
END
HET    MYG             46
HETNAM     MYG GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL
FORMUL      MYG    C12 H23 N1 O10

RESIDUE   MYP     83
CONECT      N3     3 C21  C25  C20 
CONECT      C23    5 C22  C24  N4  1H23 2H23 
CONECT      C21    4 N3   C22 1H21 2H21 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C25    4 N3   C24 1H25 2H25 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C20    3 N3   O4   N2  
CONECT      O4     1 C20 
CONECT      N4     3 C23  C29  C26 
CONECT      C29    4 N4   C28 1H29 2H29 
CONECT      C28    4 C29  O5  1H28 2H28 
CONECT      C26    4 N4   C27 1H26 2H26 
CONECT      C27    4 C26  O5  1H27 2H27 
CONECT      O5     2 C28  C27 
CONECT      N2     3 C20  C12  HN2 
CONECT      C12    3 N2   C13  C11 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  C19 
CONECT      C15    3 C14  C16  H15 
CONECT      C19    3 C14  C18  H19 
CONECT      C16    3 C15  C17  H16 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C16  C18  H17 
CONECT      C11    3 C12  O3   N1  
CONECT      O3     1 C11 
CONECT      N1     3 C11  C7   HN1 
CONECT      C7     4 N1   C8   CT   HC7 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      CM     3 CT   S1   HCM 
CONECT      CT     3 C7   CM   HCT 
CONECT      C4     3 C3   C5   S1  
CONECT      C1     3 C2   C6   HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C4   C2   HC3 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT      S1     4 CM   C4   O1   O2  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      HC3    1 C3  
CONECT      HC2    1 C2  
CONECT      HC1    1 C1  
CONECT      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HCM    1 CM  
CONECT      HCT    1 CT  
CONECT      HC7    1 C7  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
END
HET    MYP             83
HETNAM     MYP 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-
HETNAM   2 MYP BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-
HETNAM   3 MYP PHENYLETHYL]-AMIDE
FORMUL      MYP    C31 H42 N4 O5 S1

RESIDUE   MYQ     15
CONECT      S      2 C2  AU   
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      O3     2 HO3  C4  
CONECT      O4     1 C4  
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 S    C1   C3   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 O3   O4   C3  
CONECT     AU      1 S   
CONECT      HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
END
HET    MYQ             15
HETSYN     MYQ MYOCRISIN
HETNAM     MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD
FORMUL      MYQ    C4 H5 O4 AU1 S1

RESIDUE   MYR     44
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    MYR             44
HETNAM     MYR MYRISTIC ACID
FORMUL      MYR    C14 H28 O2

RESIDUE   MYS     47
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    MYS             47
HETNAM     MYS PENTADECANE
FORMUL      MYS    C15 H32

RESIDUE   MYT     31
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C7     3 C3   O8   C10 
CONECT      O8     1 C7  
CONECT      C9     4 C10 1H9  2H9  3H9  
CONECT      C10    4 C7   C9   C11  C12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    3 C10  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      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    MYT             31
HETNAM     MYT METYRAPONE
FORMUL      MYT    C14 H14 N2 O1

RESIDUE   MYU     33
CONECT      O20    1 C11 
CONECT      C11    3 O20  C12  C10 
CONECT      C12    3 C11  O19  C7  
CONECT      O19    2 C12 HO19 
CONECT      C10    3 C11  C9   C13 
CONECT      C13    3 C10  O21  C14 
CONECT      O21    2 C13 HO21 
CONECT      C9     3 C10  O8   C16 
CONECT      C16    3 C9   C15  H16 
CONECT      C15    3 C16  C14  O22 
CONECT      O22    2 C15 HO22 
CONECT      C14    3 C13  C15  O23 
CONECT      O23    2 C14 HO23 
CONECT      O8     2 C9   C7  
CONECT      C7     3 C12  O8   C6  
CONECT      C6     3 C7   C1   C5  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   O17 
CONECT      O17    2 C4  HO17 
CONECT      C3     3 C4   C2   O18 
CONECT      O18    2 C3  HO18 
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C6   C2   H1  
CONECT     HO19    1 O19 
CONECT     HO21    1 O21 
CONECT      H16    1 C16 
CONECT     HO22    1 O22 
CONECT     HO23    1 O23 
CONECT      H5     1 C5  
CONECT     HO17    1 O17 
CONECT     HO18    1 O18 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
END
HET    MYU             33
HETSYN     MYU 2-(3,4-DIHYDROXYPHENYL)-3,5,6,7-TETRAHYDROXY-4H-1-
HETSYN   2 MYU BENZOPYRAN-4-ONE; QUERCETAGETIN
HETNAM     MYU 3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-
HETNAM   2 MYU CHROMEN-4-ONE
FORMUL      MYU    C15 H10 O8

RESIDUE   MYX     66
CONECT      O1     1 C1  
CONECT      C1     3 O1   N1   C2  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   O2   C5  
CONECT      O2     2 C3   C4  
CONECT      C4     4 O2  1H4  2H4  3H4  
CONECT      C5     4 C3   H5   C6   C7  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5   H7   O3   C9  
CONECT      O3     2 C7   C8  
CONECT      C8     4 O3  1H8  2H8  3H8  
CONECT      C9     3 C7   H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  C12  N2  
CONECT      C12    3 C11  H12  S1  
CONECT      N2     2 C11  C13 
CONECT      C13    3 N2   S1   C14 
CONECT      C14    3 C13  C15  N3  
CONECT      C15    3 C14  H15  S2  
CONECT      N3     2 C14  C16 
CONECT      C16    3 N3   S2   C17 
CONECT      C17    4 C16  H17  C19  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    3 C17  H19  C20 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    4 C22  H23  C24  C25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      S1     2 C12  C13 
CONECT      S2     2 C15  C16 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H15    1 C15 
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     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    MYX             66
HETSYN     MYX 7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4']
HETSYN   2 MYX BITHIAZOLYL-4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6-
HETSYN   3 MYX DIENOIC ACID AMIDE; MYXOTHIAZOL
HETNAM     MYX (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-
HETNAM   2 MYX 2,4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-
HETNAM   3 MYX 2,6-DIENAMIDE
FORMUL      MYX    C25 H33 N3 O3 S2

RESIDUE   MYY    108
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    4 C32  C30 1H31 2H31 
CONECT      C30    4 C31  C29 1H30 2H30 
CONECT      C29    4 C30  C28 1H29 2H29 
CONECT      C28    4 C29  C27 1H28 2H28 
CONECT      C27    4 C28  C26 1H27 2H27 
CONECT      C26    4 C27  C25 1H26 2H26 
CONECT      C25    4 C26  C24 1H25 2H25 
CONECT      C24    4 C25  C23 1H24 2H24 
CONECT      C23    3 C24  O10  O8  
CONECT      O10    1 C23 
CONECT      O8     2 C23  C6  
CONECT      C6     4 O8   C5  1H6C 2H6C 
CONECT      C5     4 C6   C4   O7   H5  
CONECT      C4     4 C5   O6  1H4C 2H4C 
CONECT      O6     2 C4   P   
CONECT      P      4 O6   O4   O3   O5  
CONECT      O4     2 P    H4  
CONECT      O3     2 P    H3  
CONECT      O5     1 P   
CONECT      O7     3 C5   C7   H7  
CONECT      C7     3 O7   O9   C8  
CONECT      O9     1 C7  
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H5     1 C5  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H7     1 O7  
xxCONECT      H4     1 O4  
xxCONECT      H3     1 O3  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    MYY            108
HETNAM     MYY (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL
HETNAM   2 MYY PALMITATE
FORMUL      MYY    C33 H66 O8 P1

RESIDUE   MZM     23
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      S1     4 N1   C1   O1   O2  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      C1     3 S1   S2   N3  
CONECT      S2     2 C1   C2  
CONECT      C2     3 S2   N2   N4  
CONECT      N2     3 C2   N3   C5  
CONECT      C5     4 N2  1H5  2H5  3H5  
CONECT      N3     2 C1   N2  
CONECT      N4     3 C2   C3   HN4 
CONECT      C3     3 N4   O3   C4  
CONECT      O3     1 C3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN4    1 N4  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    MZM             23
HETNAM     MZM 5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      MZM    C5 H9 N4 O3 S2 1+

RESIDUE   MZP     34
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O3P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* CH4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2* CH3* 
CONECT      O3*    2 C3* OH3* 
CONECT      C2*    4 C3*  O2*  C1* CH2* 
CONECT      O2*    2 C2* OH2* 
CONECT      C1*    4 O4*  C2*  N1  CH1* 
CONECT      N1     3 C1*  C2   C5  
CONECT      C2     3 N1   N3   HC2 
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C6   C5  
CONECT      C6     3 C4   O6   N6  
CONECT      O6     1 C6  
CONECT      C5     3 N1   C4   O5  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      O5     1 C5  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     CH4*    1 C4* 
CONECT     CH3*    1 C3* 
CONECT     OH3*    1 O3* 
CONECT     CH2*    1 C2* 
CONECT     OH2*    1 O2* 
CONECT     CH1*    1 C1* 
CONECT      HC2    1 C2  
CONECT      HN3    1 N3  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    MZP             34
HETNAM     MZP 4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE
HETNAM   2 MZP -5'-PHOSPHATE
FORMUL      MZP    C9 H12 N3 O9 P1 2-

RESIDUE   N       24
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
CONECT      C1*    4 O4*  C2*  H1* 2H1* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT      H3T    1 O3* 
END
HET    N               24
HETNAM     N   ANY 5'-MONOPHOSPHATE NUCLEOTIDE
FORMUL      N      C5 H11 O7 P1

RESIDUE   N12     70
CONECT      C1     3 O26  C2   O27 
CONECT      C2     4 C1   N3  1H2  2H2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     4 N3   C5   C6   H4  
CONECT      C5     3 C4   N14  O13 
CONECT      C6     4 C4   C7  1H6  2H6  
CONECT      C7     4 C6   C12  C8   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C7   C11 1H12 2H12 
CONECT      O13    1 C5  
CONECT      N14    3 C5   C15 HN14 
CONECT      C15    4 N14  C31  C16  C32 
CONECT      C16    3 C15  O17  N18 
CONECT      O17    1 C16 
CONECT      N18    3 C16  C19 HN18 
CONECT      C19    4 N18  C20 1H19 2H19 
CONECT      C20    3 C19  C21  C25 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  N24  C28 
CONECT      N24    2 C23  C25 
CONECT      C25    3 C20  N24  H25 
CONECT      O26    1 C1  
CONECT      O27    2 C1  HO27 
CONECT      C28    3 C23  N30  N29 
CONECT      N29    2 C28 HN29 
CONECT      N30    3 C28 1H30 2H30 
CONECT      C31    4 C15  C33 1H31 2H31 
CONECT      C32    4 C15  C34 1H32 2H32 
CONECT      C33    4 C31  C34 1H33 2H33 
CONECT      C34    4 C32  C33 1H34 2H34 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN3    1 N3  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     HN14    1 N14 
CONECT     HN18    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT     HO27    1 O27 
CONECT     HN29    1 N29 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
END
HET    N12             70
HETNAM     N12 N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}
HETNAM   2 N12 METHYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1-
HETNAM   3 N12 (CYCLOHEXYLMETHYL)-2-OXOETHYL]GLYCINE
FORMUL      N12    C24 H36 N6 O4

RESIDUE   N1C     53
CONECT      O1B    2 PB  HO1B 
CONECT      PB     4 O1B  O5D  O2B  O3A 
CONECT      O3A    2 PB   PA  
CONECT      O2B    1 PB  
CONECT      O5D    2 PB   C5D 
CONECT      C5D    4 O5D  C4D 1H5D 2H5D 
CONECT      C4D    4 C5D  O4D  C3D  H4D 
CONECT      C3D    4 C4D  C2D  O3D  H3D 
CONECT      O3D    2 C3D HO3D 
CONECT      C2D    4 C3D  O2D  C1D  H2D 
CONECT      O2D    2 C2D HO2D 
CONECT      O4D    2 C4D  C1D 
CONECT      C1D    4 C2D  O4D  N1   H1D 
CONECT      N1     3 C1D  C2   C6  
CONECT      C6     3 N1   O6   C5  
CONECT      O6     1 C6  
CONECT      C5     3 C6   C4   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   N9   H8  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 C5   N3   N9  
CONECT      N9     3 C8   C4   C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      O4*    2 C1*  C4* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* HO2* 
CONECT      C3*    3 C2*  O3*  C4* 
CONECT      O3*    2 C3* HO3* 
CONECT      C4*    3 O4*  C3*  C5* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O3A  O5*  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  HO2A 
CONECT     HO1B    1 O1B 
CONECT     1H5D    1 C5D 
CONECT     2H5D    1 C5D 
CONECT      H4D    1 C4D 
CONECT      H3D    1 C3D 
CONECT     HO3D    1 O3D 
CONECT      H2D    1 C2D 
CONECT     HO2D    1 O2D 
CONECT      H1D    1 C1D 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     HO2*    1 O2* 
CONECT     HO3*    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2A    1 O2A 
END
HET    N1C             53
HETNAM     N1C N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE
FORMUL      N1C    C15 H18 N4 O14 P2

RESIDUE   N1H     47
CONECT      C1     3 C2   N6   N7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   N3  
CONECT      C5     3 C4   N6   CN4 
CONECT      N6     2 C1   C5  
CONECT      N7     3 C1  1HN7 2HN7 
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' C31'  C4' 
CONECT     C31'    4 C3' C32' 1H31 2H31 
CONECT     C32'    3C31' O33' O34' 
CONECT     O33'    2C32' H33' 
CONECT     O34'    1C32' 
CONECT      C4'    3 C3'  C5'  H4' 
CONECT      C5'    3 C4'  C6' C1'' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    2 C6'  H6' 
CONECT     C1''    3 C5' C2'' C6'' 
CONECT     C2''    3C1'' C3'' H2'' 
CONECT     C3''    3C2'' C4'' H3'' 
CONECT     C4''    3C3'' C5'' H4'' 
CONECT     C5''    3C4'' N5'' C6'' 
CONECT     N5''    3C5''  O51  O52 
CONECT      O51    2N5''  H51 
CONECT      O52    1N5'' 
CONECT     C6''    3C1'' C5'' H6'' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT      HN3    1 N3  
CONECT      HN4    1 CN4 
CONECT      H2'    1 C2' 
CONECT     1H31    1C31' 
CONECT     2H31    1C31' 
CONECT     H33'    1O33' 
CONECT      H4'    1 C4' 
CONECT      H6'    1 O6' 
CONECT     H2''    1C2'' 
CONECT     H3''    1C3'' 
CONECT     H4''    1C4'' 
CONECT      H51    1 O51 
CONECT     H6''    1C6'' 
END
HET    N1H             47
HETNAM     N1H {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-
HETNAM   2 N1H 3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID
FORMUL      N1H    C21 H17 N4 O5

RESIDUE   N1T     45
CONECT      C1'    3 C2'  C6'  H1' 
CONECT      C2'    3 C1'  N3'  CM2 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 N3'  C5'  N4' 
CONECT      N4'    3 C4' 1HN4 2HN4 
CONECT      C5'    3 C4'  C6'  C7' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C7'    4 C5'  N3  1H7' 2H7' 
CONECT      N3     3 C7'  C2   C4  
CONECT      C2     3 N3   S1   H2  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C4   C6  
CONECT      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
CONECT      O7     2 C7   PA  
CONECT      PA     4 O7   O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3B    2 PB  3HOB 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H1'    1 C1' 
CONECT     1HN4    1 N4' 
CONECT     2HN4    1 N4' 
CONECT      H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H2     1 C2  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT     2HOA    1 O2A 
xxCONECT     3HOB    1 O3B 
END
HET    N1T             45
HETNAM     N1T 1'-DEAZO-THIAMIN DIPHOSPHATE
FORMUL      N1T    C13 H19 N3 O7 P2 S1

RESIDUE   N20     46
CONECT      C2     3 N3   N1   N2  
CONECT      O23    2 C20  H23 
CONECT      C8     3 N7   H8   N9  
CONECT      C10    4 C11 1H10 2H10  O6  
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 O23  C19  C21 
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     2 C8   C5  
CONECT      N9     3 C8   H9   C4  
CONECT      C4     3 C5   N9   N3  
CONECT      N3     2 C2   C4  
CONECT      N2     3 C2   H2   C17 
CONECT      C17    3 C22  N2   C18 
CONECT      C18    3 C19  C17  H18 
CONECT      H23    1 O23 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H22    1 C22 
CONECT      H2     1 N2  
CONECT      H9     1 N9  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    N20             46
HETNAM     N20 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
FORMUL      N20    C18 H21 N5 O2

RESIDUE   N25     61
CONECT      C1     3 C2   C6   S10 
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   C8  
CONECT      C8     4 O7  1H8  2H8  3H8  
CONECT      N9     3 S10  C13  C17 
CONECT      S10    4 C1   N9   O11  O12 
CONECT      O11    1 S10 
CONECT      O12    1 S10 
CONECT      C13    4 N9   N14  C23  H13 
CONECT      N14    3 C13  C15  S20 
CONECT      C15    4 N14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  C18  C19 
CONECT      C17    4 N9   C16 1H17 2H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      S20    4 N14  O21  O22  C27 
CONECT      O21    1 S20 
CONECT      O22    1 S20 
CONECT      C23    3 C13  N25  O24 
CONECT      N25    3 C23  O26  HNP 
CONECT      C27    3 S20  C28  C32 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C31  O33 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C27  C31  H32 
CONECT      O33    2 C30  C34 
CONECT      C34    4 O33 1H34 2H34 3H34 
CONECT      O24    1 C23 
CONECT      O26    2 N25  HOQ 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      HNP    1 N25 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      HOQ    1 O26 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
END
HET    N25             61
HETNAM     N25 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-
HETNAM   2 N25 HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE
FORMUL      N25    C21 H27 N3 O8 S2

RESIDUE   N2B     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' 1H1' 2H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
END
HET    N2B             18
HETNAM     N2B ETHYLBENZENE
FORMUL      N2B    C8 H10

RESIDUE   N2C     20
CONECT      N      3 CN   CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG  1HD  2HD  3HD  
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
xxCONECT      HXT    1 OXT 
END
HET    N2C             20
HETNAM     N2C N,S-DIMETHYLCYSTEINE
FORMUL      N2C    C5 H11 N1 O2 S1

RESIDUE   N2M     24
CONECT      S      4 O1S  O2S  O3S  C2  
CONECT      O1S    2 S    H1S 
CONECT      O2S    1 S   
CONECT      O3S    1 S   
CONECT      C1     3 C2   C9   H1  
CONECT      C2     3 S    C1   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C10  H4  
CONECT      C5     3 C6   C10  N   
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      N      3 C5  1HN  2HN  
CONECT      H1S    1 O1S 
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     1HN     1 N   
CONECT     2HN     1 N   
END
HET    N2M             24
HETNAM     N2M 5-AMINO-NAPHTALENE-2-MONOSULFONATE
FORMUL      N2M    C10 H9 N1 O3 S1

RESIDUE   N2O      3
CONECT      O3     1 N2  
CONECT      N2     2 O3   N1  
CONECT      N1     1 N2  
END
HET    N2O              3
HETSYN     N2O NITROGEN OXIDE
HETNAM     N2O NITROUS OXIDE
FORMUL      N2O    N2 O1

RESIDUE   N2P     21
CONECT      C1     4 NE2  C2  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2  1H3C 2H3C  C4  
CONECT      C4     4 C3  1H4C 2H4C  C5  
CONECT      NE2    3 C1  1HE2 2HE2 
CONECT      C5     4 C4   N1  1H5C 2H5C 
CONECT      N1     3 C5  1H1N 2H1N 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1HE2    1 NE2 
CONECT     2HE2    1 NE2 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
END
HET    N2P             21
HETNAM     N2P PENTANE-1,5-DIAMINE
FORMUL      N2P    C5 H14 N2

RESIDUE   N2T     54
CONECT      C1     3 C2   F41  C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C10  C4  
CONECT      C4     3 C3   C5   F40 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C3   C11  C14 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      N12    3 C11  C8   C13 
CONECT      C13    4 N12  C14  C17  H13 
CONECT      C14    3 C10  C13  H14 
CONECT      C17    3 C13  C23  C19 
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 C17  C22  H23 
CONECT      C8     3 N12  N1   O2  
CONECT      N1     3 C8   C26  C35 
CONECT      C35    4 N1   C12  C15  H35 
CONECT      F40    1 C4  
CONECT      F41    1 C1  
CONECT      O2     1 C8  
CONECT      C15    4 C35  C9  1H15 2H15 
CONECT      C26    4 N1  1H26 2H26 3H26 
CONECT      C12    4 C35  C16 1H12 2H12 
CONECT      C9     4 C15  N2  1H9  2H9  
CONECT      C16    4 C12  N2  1H16 2H16 
CONECT      N2     3 C9   C16  HN2 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H35    1 C35 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HN2    1 N2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
END
HET    N2T             54
HETNAM     N2T (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-
HETNAM   2 N2T PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
FORMUL      N2T    C23 H25 N3 O1 F2

RESIDUE   N3B     60
CONECT      C1     3 C6   HA1  C2  
CONECT      C2     3 C1   F7   C3  
CONECT      C3     3 C2   HA2  C4  
CONECT      C4     3 C3   C5   HB1 
CONECT      C5     3 C4   C8   C6  
CONECT      C6     3 C1   C5   HB2 
CONECT      F7     1 C2  
CONECT      C8     3 C5   C13  C9  
CONECT      C9     3 C8   HC1  C10 
CONECT      C10    3 C9   C11  HD1 
CONECT      C11    3 C10  C14  C12 
CONECT      C12    3 C11  HD2  C13 
CONECT      C13    3 C8   C12  HC2 
CONECT      C14    3 C11  N16  O15 
CONECT      O15    1 C14 
CONECT      N16    3 C14  S17  H47 
CONECT      S17    4 N16  C18  O24  O25 
CONECT      C18    3 S17  C19  C23 
CONECT      C19    3 C18  C20  HG  
CONECT      C20    3 C19  C21  N26 
CONECT      C21    3 C20  N29  C22 
CONECT      C22    3 C21  C23  HF  
CONECT      C23    3 C18  C22  HE  
CONECT      O24    1 S17 
CONECT      O25    1 S17 
CONECT      N26    3 C20  O27  O28 
CONECT      O27    1 N26 
CONECT      O28    1 N26 
CONECT      N29    3 C21  H51  C30 
CONECT      C30    4 N29  HH1  HH2  C31 
CONECT      C31    4 C30  HI1  HI2  S32 
CONECT      S32    2 C31  C33 
CONECT      C33    3 S32  C38  C34 
CONECT      C34    3 C33  C35  HJ1 
CONECT      C35    3 C34  C36  HK1 
CONECT      C36    3 C35  C37  HL  
CONECT      C37    3 C36  C38  HK2 
CONECT      C38    3 C33  C37  HJ2 
CONECT      H51    1 N29 
CONECT      HG     1 C19 
CONECT      HE     1 C23 
CONECT      HF     1 C22 
CONECT      H47    1 N16 
CONECT      HD2    1 C12 
CONECT      HC2    1 C13 
CONECT      HC1    1 C9  
CONECT      HD1    1 C10 
CONECT      HB2    1 C6  
CONECT      HA1    1 C1  
CONECT      HA2    1 C3  
CONECT      HB1    1 C4  
CONECT      HH1    1 C30 
CONECT      HH2    1 C30 
CONECT      HI1    1 C31 
CONECT      HI2    1 C31 
CONECT      HJ2    1 C38 
CONECT      HK2    1 C37 
CONECT      HL     1 C36 
CONECT      HK1    1 C35 
CONECT      HJ1    1 C34 
END
HET    N3B             60
HETNAM     N3B N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{
HETNAM   2 N3B [2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
FORMUL      N3B    C27 H22 N3 O5 F1 S2

RESIDUE   N3C    101
CONECT      O34    1 N33 
CONECT      N33    3 O34  O33  C33 
CONECT      O33    1 N33 
CONECT      C33    3 N33  C34  C32 
CONECT      C32    3 C33  N35  C31 
CONECT      N35    3 C32  C36 HN35 
CONECT      C36    4 N35  C37  C41  H36 
CONECT      C41    4 C36  S42 1H41 2H41 
CONECT      S42    2 C41  C43 
CONECT      C43    3 S42  C44  C48 
CONECT      C48    3 C43  C47  H48 
CONECT      C47    3 C48  C46  H47 
CONECT      C46    3 C47  C45  H46 
CONECT      C45    3 C46  C44  H45 
CONECT      C44    3 C43  C45  H44 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  N39 1H38 2H38 
CONECT      N39    3 C38  C40  C39 
CONECT      C40    4 N39 1H40 2H40 3H40 
CONECT      C39    4 N39 1H39 2H39 3H39 
CONECT      C31    3 C32  C30  H31 
CONECT      C30    3 C31  C29  H30 
CONECT      C34    3 C33  C29  H34 
CONECT      C29    3 C30  C34  S28 
CONECT      S28    4 C29  O29  N27  O28 
CONECT      O28    1 S28 
CONECT      O29    1 S28 
CONECT      N27    3 S28  C26 HN27 
CONECT      C26    3 N27  C23  O26 
CONECT      O26    1 C26 
CONECT      C23    3 C26  C24  C22 
CONECT      C22    3 C23  C21  H22 
CONECT      C21    3 C22  C20  H21 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C20  H25 
CONECT      C20    3 C21  C25  N17 
CONECT      N17    3 C20  C18  C16 
CONECT      C16    4 N17  C15 1H16 2H16 
CONECT      C15    4 C16  N14 1H15 2H15 
CONECT      C18    4 N17  C19 1H18 2H18 
CONECT      C19    4 C18  N14 1H19 2H19 
CONECT      N14    3 C15  C19  C13 
CONECT      C13    4 N14  C12 1H13 2H13 
CONECT      C12    3 C13  C7   C11 
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     3 C12  C8   C4  
CONECT      C4     3 C7   C5   C3  
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  CL1  
CONECT     CL1     1 C1  
CONECT     HN35    1 N35 
CONECT      H36    1 C36 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H48    1 C48 
CONECT      H47    1 C47 
CONECT      H46    1 C46 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H34    1 C34 
CONECT     HN27    1 N27 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    N3C            101
HETSYN     N3C ABT-737
HETNAM     N3C 4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N
HETNAM   2 N3C -{[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]
HETNAM   3 N3C PROPYL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE
FORMUL      N3C    C42 H45 N6 O5 S2 CL1

RESIDUE   N3E     46
CONECT      O2     1 C2  
CONECT      C2     3 O2   N3   N1  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
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' 1H5' 2H5' 
CONECT      O5'    2 C5'  H5' 
CONECT      C2'    4 C1'  O2'  C3'  H2' 
CONECT      O2'    2 C2'  H1  
CONECT      C3'    4 C4'  C2'  N7   H3' 
CONECT      N7     3 C3'  C8   C13 
CONECT      C13    4 N7   C12 1H13 2H13 
CONECT      C8     4 N7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C12  C11  H10 
CONECT      C12    4 C13  C10 1H12 2H12 
CONECT      C11    3 C10  O13  O12 
CONECT      O13    2 C11  H13 
CONECT      O12    1 C11 
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H1     1 O2' 
CONECT      H3'    1 C3' 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
xxCONECT      H13    1 O13 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
END
HET    N3E             46
HETSYN     N3E 3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE
HETNAM     N3E 1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-
HETNAM   2 N3E ARABINOFURANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      N3E    C15 H21 N3 O7

RESIDUE   N3P     38
CONECT      CAF    3 CAG  CAL  HAF 
CONECT      CAG    3 CAF  CAM  HAG 
CONECT      CAH    3 CAJ  CAS  HAH 
CONECT      CAI    3 CAK  CAS  HAI 
CONECT      CAJ    3 CAH  CAT  HAJ 
CONECT      CAK    3 CAI  CAT  HAK 
CONECT      CAL    3 CAF  CAW  HAL 
CONECT      CAM    3 CAG  CAX  HAM 
CONECT      CAN    3 CAW  CAU  HAN 
CONECT      CAO    3 CAX  CAV  HAO 
CONECT      CAR    3 OAA  CAV  NAP 
CONECT      CAS    3 CAH  CAI CLA  
CONECT      CAT    3 CAJ  CAK  NAP 
CONECT      CAU    3 CAN  CAV  OAQ 
CONECT      CAV    3 CAO  CAR  CAU 
CONECT      CAW    3 CAL  CAN  CAX 
CONECT      CAX    3 CAM  CAO  CAW 
CONECT      NAP    3 CAR  CAT HNAP 
CONECT      OAA    1 CAR 
CONECT      OAB    1 PAY 
CONECT      OAC    2 PAY HOAC 
CONECT      OAD    2 PAY HOAD 
CONECT      OAQ    2 CAU  PAY 
CONECT     CLA     1 CAS 
CONECT      PAY    4 OAB  OAC  OAD  OAQ 
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 
CONECT     HOAC    1 OAC 
CONECT     HOAD    1 OAD 
END
HET    N3P             38
HETNAM     N3P N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-
HETNAM   2 N3P CARBOXAMIDE
FORMUL      N3P    C17 H13 N1 O5 CL1 P1

RESIDUE   N3T     45
CONECT      N1'    2 C2'  C6' 
CONECT      C2'    3 N1'  C3'  CM2 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C5'  N4' 
CONECT      N4'    3 C4' 1HN4 2HN4 
CONECT      C5'    3 C4'  C6'  C7' 
CONECT      C6'    3 N1'  C5'  H6' 
CONECT      C7'    4 C5'  N3  1H7' 2H7' 
CONECT      N3     3 C7'  C2   C4  
CONECT      C2     3 N3   S1   H2  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C4   C6  
CONECT      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
CONECT      O7     2 C7   PA  
CONECT      PA     4 O7   O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3B    2 PB  3HOB 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H3'    1 C3' 
CONECT     1HN4    1 N4' 
CONECT     2HN4    1 N4' 
CONECT      H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H2     1 C2  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT     2HOA    1 O2A 
xxCONECT     3HOB    1 O3B 
END
HET    N3T             45
HETNAM     N3T 3'-DEAZO-THIAMIN DIPHOSPHATE
FORMUL      N3T    C13 H19 N3 O7 P2 S1

RESIDUE   N41     49
CONECT      C2     3 N1   N3   N2  
CONECT      C10    4 C11  O6  1H10 2H10 
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      C19    3 C20  C18  H19 
CONECT      C20    3 C19  C21  C23 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C17  H22 
CONECT      N25    3 C23 1H25 2H25 
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 C5   C8  
CONECT      N9     3 C4   C8   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      C23    3 C20  N25  O24 
CONECT      C8     3 N7   N9   H8  
CONECT      O24    1 C23 
CONECT      H2     1 N2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT      H8     1 C8  
CONECT      H9     1 N9  
END
HET    N41             49
HETNAM     N41 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
FORMUL      N41    C19 H22 N6 O2

RESIDUE   N4B     24
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' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3' 1H4' 2H4' 3H4' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     3H4'    1 C4' 
END
HET    N4B             24
HETNAM     N4B N-BUTYLBENZENE
FORMUL      N4B    C10 H14

RESIDUE   N4T     46
CONECT      C1     3 C2   F41  C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C10  C4  
CONECT      C4     3 C3   C5   F40 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C3   C11  C14 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      N12    3 C11  C8   C13 
CONECT      C13    4 N12  C14  C17  H13 
CONECT      C14    3 C10  C13  H14 
CONECT      C17    3 C13  C23  C19 
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 C17  C22  H23 
CONECT      C8     3 N12  C7   O2  
CONECT      C7     4 C8   N1   C35  H7  
CONECT      C35    4 C7   C15  C12  H35 
CONECT      F40    1 C4  
CONECT      F41    1 C1  
CONECT      O2     1 C8  
CONECT      C15    4 C35  C12 1H15 2H15 
CONECT      N1     3 C7  1HN1 2HN1 
CONECT      C12    4 C35  C15 1H12 2H12 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H35    1 C35 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    N4T             46
HETNAM     N4T (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-
HETNAM   2 N4T PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE
FORMUL      N4T    C21 H20 N2 O1 F2

RESIDUE   N5A     40
CONECT      N53    3 C52 1H53 2H53 
CONECT      C52    4 N53  C51 1H52 2H52 
CONECT      C51    4 C52  N5* 1H51 2H51 
CONECT      N5*    3 C51  C5* HN5* 
CONECT      C5*    3 N5*  O5*  C4* 
CONECT      O5*    1 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*  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  1HN6 2HN6 
CONECT     1H53    1 N53 
CONECT     2H53    1 N53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     HN5*    1 N5* 
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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    N5A             40
HETSYN     N5A (2S,3S,4R,5R)-N-(2-AMINOETHYL)-5-(6-AMINO-9H-PURIN-9-
HETSYN   2 N5A YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE
HETNAM     N5A 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE
FORMUL      N5A    C12 H17 N7 O4

RESIDUE   N5B     30
CONECT      C1     3 C2   C3   N4  
CONECT      C2     4 C1   C5   C6   H2  
CONECT      C3     3 C1   C7   H3  
CONECT      N4     2 C1   N8  
CONECT      C5     4 C2   C6  1H5C 2H5C 
CONECT      C6     4 C2   C5  1H6C 2H6C 
CONECT      C7     3 C3   N8   N9  
CONECT      N8     3 N4   C7   H8  
CONECT      N9     3 C7   C10  H9  
CONECT      C10    3 N9   C11  O12 
CONECT      C11    3 C10  C13  C14 
CONECT      O12    1 C10 
CONECT      C13    3 C11  C15  H13 
CONECT      C14    3 C11  C16  H14 
CONECT      C15    3 C13  C17  H15 
CONECT      C16    3 C14  C17  H16 
CONECT      C17    3 C15  C16  H17 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H8     1 N8  
CONECT      H9     1 N9  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    N5B             30
HETNAM     N5B N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE
FORMUL      N5B    C13 H13 N3 O1

RESIDUE   N5O     39
CONECT      O53    2 C52 HO53 
CONECT      C52    4 O53  C51 1H52 2H52 
CONECT      C51    4 C52  N5* 1H51 2H51 
CONECT      N5*    3 C51  C5* HN5* 
CONECT      C5*    3 N5*  O5*  C4* 
CONECT      O5*    1 C5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* HO3* 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* HO2* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
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 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT     HO53    1 O53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     HN5*    1 N5* 
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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    N5O             39
HETSYN     N5O (2S,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-
HETSYN   2 N5O N-(2-HYDROXYETHYL)TETRAHYDROFURAN-2-CARBOXAMIDE
HETNAM     N5O 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE
FORMUL      N5O    C12 H16 N6 O5

RESIDUE   N5T     42
CONECT      C1     3 C2   F41  C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C10  C4  
CONECT      C4     3 C3   C5   F40 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C3   C11  C14 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      N12    3 C11  C29  C13 
CONECT      C13    4 N12  C14  C17  H13 
CONECT      C14    3 C10  C13  H14 
CONECT      C17    3 C13  C23  C19 
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 C17  C22  H23 
CONECT      C29    3 N12  N30  O39 
CONECT      N30    3 C29  C31  C35 
CONECT      C31    4 N30 1H31 2H31 3H31 
CONECT      C35    4 N30 1H35 2H35 3H35 
CONECT      O39    1 C29 
CONECT      F40    1 C4  
CONECT      F41    1 C1  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
END
HET    N5T             42
HETNAM     N5T (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-
HETNAM   2 N5T DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
FORMUL      N5T    C19 H18 N2 O1 F2

RESIDUE   N69     44
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      C2     3 N2   N1   N3  
CONECT      N1     2 C2   C6  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N9   C5  
CONECT      N9     3 C4   C8   H9  
CONECT      C8     3 N9   C17  N7  
CONECT      C17    4 C8   C19  C18  H17 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C5     3 C4   N7   C6  
CONECT      N7     2 C8   C5  
CONECT      C6     3 N1   C5   O6  
CONECT      O6     2 C6   C10 
CONECT      C10    4 O6   C11 1H10 2H10 
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H9     1 N9  
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    N69             44
HETSYN     N69 INHIBITOR OF CDK2
HETNAM     N69 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE
FORMUL      N69    C15 H23 N5 O1

RESIDUE   N6G     39
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
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      O2*    2 C2* 2HO* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    N6G             39
HETNAM     N6G ((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4-
HETNAM   2 N6G DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN
HETNAM   3 N6G PHOSPHATE
FORMUL      N6G    C10 H15 N6 O7 P1

RESIDUE   N76     50
CONECT      C2     3 N3   N1   N2  
CONECT      C8     3 N9   H8   N7  
CONECT      C10    4 C11 1H10 2H10  O6  
CONECT      C11    4 C10  C16  C12  H11 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C19  C21  S23 
CONECT      N2     3 C2  1HN2  C22 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 N2   C21  C17 
CONECT      N26    31H26 2H26  S23 
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   O6  
CONECT      O6     2 C10  C6  
CONECT      C5     3 C6   N7   C4  
CONECT      N7     2 C8   C5  
CONECT      N9     3 C8   HN9  C4  
CONECT      C4     3 C5   N9   N3  
CONECT      N3     2 C2   C4  
CONECT      C17    3 C22  H17  C18 
CONECT      C18    3 C19  C17  H18 
CONECT      S23    4 C20  N26  O25  O24 
CONECT      O24    1 S23 
CONECT      O25    1 S23 
CONECT     1H26    1 N26 
CONECT     2H26    1 N26 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HN2    1 N2  
CONECT      HN9    1 N9  
END
HET    N76             50
HETNAM     N76 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-
HETNAM   2 N76 BENZENESULFONAMIDE
FORMUL      N76    C18 H22 N6 O3 S1

RESIDUE   N7P     22
CONECT      O10    2 H10  C1  
CONECT      C1     3 O10  O11  C2  
CONECT      O11    1 C1  
CONECT      C2     4 C1   H2   N6   C3  
CONECT      N6     3 C2   C7   C5  
CONECT      C7     3 N6   O9   C8  
CONECT      O9     1 C7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C5     4 N6  1H5  2H5   C4  
CONECT      C4     4 C5  1H4  2H4   C3  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      H10    1 O10 
CONECT      H2     1 C2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    N7P             22
HETSYN     N7P N-ACETYLPROLINE
HETNAM     N7P 1-ACETYL-D-PROLINE
FORMUL      N7P    C7 H11 N1 O3

RESIDUE   N8E     62
CONECT      C01    4 C02 1H01 2H01 3H01 
CONECT      C02    4 C01  C03 1H02 2H02 
CONECT      C03    4 C02  C04 1H03 2H03 
CONECT      C04    4 C03  C05 1H04 2H04 
CONECT      C05    4 C04  C06 1H05 2H05 
CONECT      C06    4 C05  C07 1H06 2H06 
CONECT      C07    4 C06  C08 1H07 2H07 
CONECT      C08    4 C07  O09 1H08 2H08 
CONECT      O09    2 C08  C10 
CONECT      C10    4 O09  C11 1H10 2H10 
CONECT      C11    4 C10  O12 1H11 2H11 
CONECT      O12    2 C11  C13 
CONECT      C13    4 O12  C14 1H13 2H13 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14  C16 
CONECT      C16    4 O15  C17 1H16 2H16 
CONECT      C17    4 C16  O18 1H17 2H17 
CONECT      O18    2 C17  C19 
CONECT      C19    4 O18  C20 1H19 2H19 
CONECT      C20    4 C19  O21 1H20 2H20 
CONECT      O21    2 C20  C22 
CONECT      C22    4 O21  C23 1H22 2H22 
CONECT      C23    4 C22  O24 1H23 2H23 
CONECT      O24    2 C23  H24 
CONECT      H24    1 O24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1H04    1 C04 
CONECT     2H04    1 C04 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT     1H02    1 C02 
CONECT     2H02    1 C02 
CONECT     1H01    1 C01 
CONECT     2H01    1 C01 
CONECT     3H01    1 C01 
END
HET    N8E             62
HETSYN     N8E N-OCTYLPENTAOXYETHYLENE; PENTAETHYLENE GLYCOL
HETSYN   2 N8E MONOOCTYL ETHER; OCTYLPENTAGLYCOL N-
HETSYN   3 N8E OCTYLPENTAOXYETHYLENE
HETNAM     N8E 3,6,9,12,15-PENTAOXATRICOSAN-1-OL
FORMUL      N8E    C18 H38 O6

RESIDUE   N8T     79
CONECT      CBD    4 CBE  CBC 1HBD 2HBD 
CONECT      CBE    4 CBD  CAQ 1HBE 2HBE 
CONECT      CAQ    4 CBE  CAP 1HAQ 2HAQ 
CONECT      CAP    4 CAQ  CAO 1HAP 2HAP 
CONECT      CAO    3 CAP  CBC  CAN 
CONECT      CBC    3 CBD  CAO  NBB 
CONECT      NBB    2 CBC  CBA 
CONECT      CBA    3 NBB  CAZ  CAM 
CONECT      CAZ    3 CBA  CAY  HAZ 
CONECT      CAY    3 CAZ  CAK  HAY 
CONECT      CAK    3 CAY  CAL  HAK 
CONECT      CAL    3 CAK  CAM  HAL 
CONECT      CAM    3 CBA  CAL  CAN 
CONECT      CAN    3 CAO  CAM  NAA 
CONECT      NAA    3 CAN  CAB  HAA 
CONECT      CAB    4 NAA  CAC 1HAB 2HAB 
CONECT      CAC    4 CAB  CAD 1HAC 2HAC 
CONECT      CAD    4 CAC  CAE 1HAD 2HAD 
CONECT      CAE    4 CAD  CAF 1HAE 2HAE 
CONECT      CAF    4 CAE  CAG 1HAF 2HAF 
CONECT      CAG    4 CAF  CAH 1HAG 2HAG 
CONECT      CAH    4 CAG  CAI 1HAH 2HAH 
CONECT      CAI    4 CAH  SAJ 1HAI 2HAI 
CONECT      SAJ    2 CAI  CAU 
CONECT      CAU    3 SAJ  CAV  CAT 
CONECT      CAV    3 CAU  CAW  CBJ 
CONECT      CAW    4 CAV  CAX 2HAW 1HAW 
CONECT      CAX    4 CAW  CBL 1HAX 2HAX 
CONECT      CBL    4 CAX  CBK 1HBL 2HBL 
CONECT      CBK    4 CBL  CBJ 1HBK 2HBK 
CONECT      CBJ    3 CAV  CBK  NBI 
CONECT      NBI    2 CBJ  CBH 
CONECT      CBH    3 NBI  CAT  CBG 
CONECT      CAT    3 CAU  CBH  CAS 
CONECT      CAS    3 CAT  CAR  HAS 
CONECT      CAR    3 CAS  CBF  HAR 
CONECT      CBF    3 CAR  CBG  HBF 
CONECT      CBG    3 CBH  CBF  HBG 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT      HAZ    1 CAZ 
CONECT      HAY    1 CAY 
CONECT      HAK    1 CAK 
CONECT      HAL    1 CAL 
CONECT      HAA    1 NAA 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT     1HBK    1 CBK 
CONECT     2HBK    1 CBK 
CONECT      HBG    1 CBG 
CONECT      HAS    1 CAS 
CONECT      HAR    1 CAR 
CONECT      HBF    1 CBF 
END
HET    N8T             79
HETSYN     N8T N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-
HETSYN   2 N8T TETRAHYDROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE
HETNAM     N8T N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,
HETNAM   2 N8T 4-TETRAHYDROACRIDIN-9-AMINE
FORMUL      N8T    C34 H41 N3 S1

RESIDUE   N9H     52
CONECT      C1     3 C2   C6   F41 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C10  C4  
CONECT      C4     3 C3   F40  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C3   C14  N1  
CONECT      N1     2 C10  N12 
CONECT      N12    3 N1   C29  C13 
CONECT      C13    4 N12  C17  C7   C14 
CONECT      C14    4 C10  C13 1H14 2H14 
CONECT      C17    3 C13  C23  C19 
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 C17  C22  H23 
CONECT      C29    3 N12  O39  N30 
CONECT      N30    3 C29  C31 HN30 
CONECT      C31    4 N30  C9  1H31 2H31 
CONECT      O39    1 C29 
CONECT      F40    1 C4  
CONECT      F41    1 C1  
CONECT      C7     4 C13  C8  1H7  2H7  
CONECT      C8     4 C7   C11 1H8  2H8  
CONECT      C9     4 C31 1H9  2H9  3H9  
CONECT      C11    4 C8   N2  1H11 2H11 
CONECT      N2     3 C11 1HN2 2HN2 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     HN30    1 N30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    N9H             52
HETNAM     N9H (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-
HETNAM   2 N9H 5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE
FORMUL      N9H    C21 H24 N4 O1 F2

RESIDUE   NA       1
CONECT     NA      0
END
HET    NA               1
HETNAM     NA  SODIUM ION
FORMUL      NA     NA1 1+

RESIDUE   NA1     33
CONECT      C1     4 C2   O5  1H1C  O1  
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  1H6C 2H6C 
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
CONECT      N2     3 C2   C7   HA  
CONECT      O1     2 C1  1HO  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   HC  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   C9  
CONECT      C9     4 O6  1H9C 2H9C 3H9C 
CONECT      O7     1 C7  
CONECT     1H1C    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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT     1HO     1 O1  
END
HET    NA1             33
HETSYN     NA1 2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE
HETNAM     NA1 METHYL N-ACETYL ALLOSAMINE
FORMUL      NA1    C9 H17 N1 O6

RESIDUE   NA2      7
CONECT     NA      2 O1   O2  
CONECT      O1     3NA   1HO1 2HO1 
CONECT      O2     3NA   1HO2 2HO2 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
END
HET    NA2              7
HETNAM     NA2 SODIUM ION, 2 WATER COORDINATED
FORMUL      NA2    H4 O2 NA1 1+

RESIDUE   NA3     26
CONECT      C7     3 C8   C6   H7  
CONECT      C8     3 C7   C9  BR1  
CONECT      C9     3 C8   N2   H9  
CONECT      N2     2 C9   C10 
CONECT      C10    3 N2   C6   H10 
CONECT      C6     3 C7   C10  C5  
CONECT     BR1     1 C8  
CONECT      C5     3 C6   N1   O4  
CONECT      O4     1 C5  
CONECT      N1     3 C5   C3   HN1 
CONECT      C3     4 N1   C4   C2   H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C4     3 C3   O3   H4  
CONECT      O3     1 C4  
CONECT      C1     3 C2   O2   O1  
CONECT      O2     2 C1   HO2 
CONECT      O1     1 C1  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO2    1 O2  
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
END
HET    NA3             26
HETNAM     NA3 (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-
HETNAM   2 NA3 OXOBUTANOIC ACID
FORMUL      NA3    C10 H9 N2 O4 BR1

RESIDUE   NA4     39
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C11  C9  
CONECT      C9     3 C8   H9   N2  
CONECT      N2     2 C9   C10 
CONECT      C10    3 N2   H10  C6  
CONECT      C6     3 C7   C10  C5  
CONECT      C5     3 C6   O4   N1  
CONECT      O4     1 C5  
CONECT      N1     3 C5   HN1  C3  
CONECT      C3     4 N1   H3   C4   C2  
CONECT      C2     4 C3  1H2  2H2   C1  
CONECT      C4     3 C3   H4   O3  
CONECT      O3     1 C4  
CONECT      C1     3 C2   O2   O1  
CONECT      O2     1 C1  
CONECT      O1     2 C1   HO1 
CONECT      C15    3 C16  C14  H15 
CONECT      C16    3 C15  C11  H16 
CONECT      C11    3 C8   C16  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C15  C13  C17 
CONECT      C17    3 C14  O5   O6  
CONECT      O5     2 C17  HO5 
CONECT      O6     1 C17 
xxCONECT      HO5    1 O5  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H7     1 C7  
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO1    1 O1  
END
HET    NA4             39
HETNAM     NA4 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]
HETNAM   2 NA4 -BENZOIC ACID
FORMUL      NA4    C17 H14 N2 O6

RESIDUE   NA5     16
CONECT     NA      5 O1   O2   O3   O4   O5  
CONECT      O1     3NA   1HO1 2HO1 
CONECT      O2     3NA   1HO2 2HO2 
CONECT      O3     3NA   1HO3 2HO3 
CONECT      O4     3NA   1HO4 2HO4 
CONECT      O5     3NA   1HO5 2HO5 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
END
HET    NA5             16
HETNAM     NA5 SODIUM ION, 5 WATERS COORDINATED
FORMUL      NA5    H10 O5 NA1 1+

RESIDUE   NA6     19
CONECT     NA      6 O1   O2   O3   O4   O5   O6  
CONECT      O1     3NA   1HO1 2HO1 
CONECT      O2     3NA   1HO2 2HO2 
CONECT      O3     3NA   1HO3 2HO3 
CONECT      O4     3NA   1HO4 2HO4 
CONECT      O5     3NA   1HO5 2HO5 
CONECT      O6     3NA   1HO6 2HO6 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
CONECT     1HO6    1 O6  
CONECT     2HO6    1 O6  
END
HET    NA6             19
HETNAM     NA6 SODIUM ION, 6 WATERS COORDINATED
FORMUL      NA6    H12 O6 NA1 1+

RESIDUE   NA9     66
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   N3   C8  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   H4  
CONECT      C5     3 C4   C7   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C5   N11 1H7  2H7  
CONECT      C8     3 C2   N9   N10 
CONECT      N9     3 C8  1HN9 2HN9 
CONECT      N10    2 C8  HN10 
CONECT      N11    3 C7   C12 HN11 
CONECT      C12    3 N11  O14  C13 
CONECT      C13    4 C12  C15  N17  H13 
CONECT      O14    1 C12 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    4 N17 1H16 2H16 3H16 
CONECT      N17    3 C13  C16  C18 
CONECT      C18    3 N17  O20  C19 
CONECT      C19    4 C18  N21  C26  H19 
CONECT      O20    1 C18 
CONECT      N21    3 C19  C22 HN21 
CONECT      C22    4 N21  C23 1H22 2H22 
CONECT      C23    3 C22  O25  O24 
CONECT      O24    2 C23 HO24 
CONECT      O25    1 C23 
CONECT      C26    4 C19  C27 1H26 2H26 
CONECT      C27    4 C26  C28  C32  H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C27  C31 1H32 2H32 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT     HN10    1 N10 
CONECT     HN11    1 N11 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H19    1 C19 
CONECT     HN21    1 N21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
xxCONECT     HO24    1 O24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
END
HET    NA9             66
HETSYN     NA9 2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)
HETSYN   2 NA9 METHYLAMINO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-
HETSYN   3 NA9 CYCLOHEXYL-1-OXOPROPAN-2-YLAMINO)ACETIC ACID
HETNAM     NA9 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-
HETNAM   2 NA9 [AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L
HETNAM   3 NA9 -ALANINAMIDE
FORMUL      NA9    C22 H34 N6 O4

RESIDUE   NAA     30
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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
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   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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN2    1 N2  
CONECT      HO1    1 O1  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
END
HET    NAA             30
HETNAM     NAA N-ACETYL-D-ALLOSAMINE
FORMUL      NAA    C8 H15 N1 O6

RESIDUE   NAB     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'  C8A  N1' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C4A  O4' 
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 C1'  C4A  C8' 
CONECT      C      3 C2   O    OXT 
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      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      H7'    1 C7' 
CONECT      H8'    1 C8' 
xxCONECT      HXT    1 OXT 
CONECT     'HO4    1 O4' 
END
HET    NAB             34
HETNAM     NAB 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID
FORMUL      NAB    C17 H12 N2 O3

RESIDUE   NAC     72
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NC8  
CONECT     NO7     1NC7  
CONECT     NC8     4NC7  NH81 NH82 NH83 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH81    1NC8  
CONECT     NH82    1NC8  
CONECT     NH83    1NC8  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
END
HET    NAC             72
HETNAM     NAC 3-ACETYL PYRIDINE ADENINE DINUCLEOTIDE
FORMUL      NAC    C22 H28 N6 O14 P2

RESIDUE   NAD     71
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
END
HET    NAD             71
HETNAM     NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      NAD    C21 H27 N7 O14 P2

RESIDUE   NAE     79
CONECT      PA     4 O1A  O2A  O5'  OPP 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  O3'  C2'  H3' 
CONECT      O3'    2 C3' 3HO' 
CONECT      C2'    4 C3'  O2'  C1'  H2' 
CONECT      O2'    2 C2' 2HO' 
CONECT      C1'    4 O4'  C2'  N9A  H1' 
CONECT      N9A    3 C1'  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 1H6A 2H6A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  H2A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT      OPP    2 PA   PN  
CONECT      PN     4 OPP  O1N  O2N  O5* 
CONECT      O1N    1 PN  
CONECT      O2N    1 PN  
CONECT      O5*    2 PN   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N1N  H1* 
CONECT      N1N    3 C1*  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 1H7N 2H7N 
CONECT      C4N    3 C3N  C5N  C4P 
CONECT      C5N    3 C4N  C6N  H5N 
CONECT      C6N    3 N1N  C5N  H6N 
CONECT      C4P    4 C4N  C3P 1H4P 2H4P 
CONECT      C3P    3 C4P  OP   C2P 
CONECT      OP     1 C3P 
CONECT      C2P    4 C3P 1H2P 2H2P 3H2P 
xxCONECT     2HOA    1 O2A 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     3HO'    1 O3' 
CONECT      H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT      H1'    1 C1' 
CONECT      H8A    1 C8A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H2N    1 C2N 
CONECT     1H7N    1 N7N 
CONECT     2H7N    1 N7N 
CONECT      H5N    1 C5N 
CONECT      H6N    1 C6N 
CONECT     1H4P    1 C4P 
CONECT     2H4P    1 C4P 
CONECT     1H2P    1 C2P 
CONECT     2H2P    1 C2P 
CONECT     3H2P    1 C2P 
END
HET    NAE             79
HETNAM     NAE NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT
FORMUL      NAE    C24 H31 N7 O15 P2

RESIDUE   NAF     32
CONECT      C1     3 C2   C6   N1  
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      C1'    4 C3   C2'  O1'  O2' 
CONECT      O1'    2 C1'  HO1 
CONECT      O2'    2 C1'  HO2 
CONECT      C2'    4 C1'  F1'  F2'  F3' 
CONECT      F1'    1 C2' 
CONECT      F2'    1 C2' 
CONECT      F3'    1 C2' 
CONECT      N1     4 C1   CM1  CM2  CM3 
CONECT      CM1    4 N1  1HM1 2HM1 3HM1 
CONECT      CM2    4 N1  1HM2 2HM2 3HM2 
CONECT      CM3    4 N1  1HM3 2HM3 3HM3 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO1    1 O1' 
CONECT      HO2    1 O2' 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
END
HET    NAF             32
HETNAM     NAF M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-
HETNAM   2 NAF DIHYDROXYETHYLBENZENE
FORMUL      NAF    C11 H15 N1 O2 F3 1+

RESIDUE   NAG     30
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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
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   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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN2    1 N2  
CONECT      HO1    1 O1  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
END
HET    NAG             30
HETSYN     NAG NAG
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE
FORMUL      NAG    C8 H15 N1 O6

RESIDUE   NAH     71
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
END
HET    NAH             71
HETNAM     NAH NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      NAH    C21 H27 N7 O14 P2

RESIDUE   NAI     73
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     2NP   1NHO 
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     4NC3  NC5  NH4  2NH4 
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
CONECT     2NH4    1NC4  
CONECT     1NHO    1NO1  
END
HET    NAI             73
HETSYN     NAI NADH
HETNAM     NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
FORMUL      NAI    C21 H29 N7 O14 P2

RESIDUE   NAJ     71
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     1AP   
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     3AC6  AC2  AH1  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     AH1     1AN1  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
END
HET    NAJ             71
HETNAM     NAJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM)
FORMUL      NAJ    C21 H27 N7 O14 P2

RESIDUE   NAK     11
CONECT      OAC    1 CAF 
CONECT      CAF    3 OAC  CAG  OAD 
CONECT      OAD    1 CAF 
CONECT      CAG    3 CAF  NAB  CAE 
CONECT      CAE    4 CAG 1HAE 2HAE 3HAE 
CONECT      NAB    3 CAG 1HAB 2HAB 
CONECT     1HAB    1 NAB 
CONECT     2HAB    1 NAB 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     3HAE    1 CAE 
END
HET    NAK             11
HETSYN     NAK 2-IMINIOPROPANOATE
HETNAM     NAK AMINO-ACRYLATE
FORMUL      NAK    C3 H5 N1 O2

RESIDUE   NAL     29
CONECT      C1     3 C2   C8A  H1  
CONECT      C2     3 C1   C3   C9  
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 C1   C4A  C8  
CONECT      C9     4 C2   C10 1H9  2H9  
CONECT      C10    4 C9   C11  N    H10 
CONECT      C11    3 C10  O1   O2  
CONECT      N      3 C10 1HN  2HN  
CONECT      O1     1 C11 
CONECT      O2     2 C11  HO2 
CONECT      H1     1 C1  
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     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
xxCONECT      HO2    1 O2  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    NAL             29
HETNAM     NAL BETA-(2-NAPHTHYL)-ALANINE
FORMUL      NAL    C13 H13 N1 O2

RESIDUE   NAM     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      C      3 CA   O    NXT 
CONECT      O      1 C   
CONECT      NXT    3 C   1HNX 2HNX 
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CE1    3 CD1  CZ1  HE1 
CONECT      CZ1    3 CE1  CE2  HZ1 
CONECT      CE2    3 CZ1  CD2  CH1 
CONECT      CH1    3 CE2  CP   HH1 
CONECT      CP     3 CH1  CH2  HP  
CONECT      CH2    3 CP   CZ2  HH2 
CONECT      CZ2    3 CH2  CD2  HZ2 
CONECT      CD2    3 CG   CE2  CZ2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HNX    1 NXT 
CONECT     2HNX    1 NXT 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HZ1    1 CZ1 
CONECT      HH1    1 CH1 
CONECT      HP     1 CP  
CONECT      HH2    1 CH2 
CONECT      HZ2    1 CZ2 
END
HET    NAM             30
HETNAM     NAM NAM NAPTHYLAMINOALANINE
FORMUL      NAM    C13 H14 N2 O1

RESIDUE   NAN     40
CONECT      C1     3 C2   O1A  O1B 
CONECT      C2     4 C1   C3   O6   O2  
CONECT      C3     4 C2   C4  1H3  2H3  
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  1H9  2H9  
CONECT      C10    3 C11  N5   O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
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      O10    1 C10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN5    1 N5  
CONECT     1HOB    1 O1B 
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
END
HET    NAN             40
HETNAM     NAN 5-N-ACETYL-ALPHA-D-NEURAMINIC ACID
FORMUL      NAN    C11 H19 N1 O9

RESIDUE   NAO      4
CONECT     NA      1 O1  
CONECT      O1     3NA   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    NAO              4
HETNAM     NAO SODIUM ION, 1 WATER COORDINATED
FORMUL      NAO    H2 O1 NA1 1+

RESIDUE   NAP     76
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AP2* 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
CONECT     AP2*    4AO2* AOP1 AOP2 AOP3 
CONECT     AOP1    1AP2* 
CONECT     AOP2    2AP2* 2HOP 
CONECT     AOP3    2AP2* 3HOP 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
xxCONECT     2HOP    1AOP2 
xxCONECT     3HOP    1AOP3 
END
HET    NAP             76
HETSYN     NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
HETNAM     NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
FORMUL      NAP    C21 H28 N7 O17 P3

RESIDUE   NAQ     85
CONECT      PA     4 O1A  O2A  O5'  OPP 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  O3'  C2'  H3' 
CONECT      O3'    2 C3' 3HO' 
CONECT      C2'    4 C3'  O2'  C1'  H2' 
CONECT      O2'    2 C2' 2HO' 
CONECT      C1'    4 O4'  C2'  N9A  H1' 
CONECT      N9A    3 C1'  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 1H6A 2H6A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  H2A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT      OPP    2 PA   PN  
CONECT      PN     4 OPP  O1N  O2N  O5* 
CONECT      O1N    1 PN  
CONECT      O2N    1 PN  
CONECT      O5*    2 PN   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N1N  H1* 
CONECT      N1N    3 C1*  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 1H7N 2H7N 
CONECT      C4N    3 C3N  C5N  C4P 
CONECT      C5N    3 C4N  C6N  H5N 
CONECT      C6N    3 N1N  C5N  H6N 
CONECT      C5P    4 C4P 1H5P 2H5P 3H5P 
CONECT      C4P    4 C4N  C5P  C3P  H4P 
CONECT      C3P    3 C4P  OP   C2P 
CONECT      OP     1 C3P 
CONECT      C2P    4 C3P  C1P 1H2P 2H2P 
CONECT      C1P    4 C2P 1H1P 2H1P 3H1P 
xxCONECT     2HOA    1 O2A 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     3HO'    1 O3' 
CONECT      H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT      H1'    1 C1' 
CONECT      H8A    1 C8A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H2N    1 C2N 
CONECT     1H7N    1 N7N 
CONECT     2H7N    1 N7N 
CONECT      H5N    1 C5N 
CONECT      H6N    1 C6N 
CONECT      H4P    1 C4P 
CONECT     1H5P    1 C5P 
CONECT     2H5P    1 C5P 
CONECT     3H5P    1 C5P 
CONECT     1H2P    1 C2P 
CONECT     2H2P    1 C2P 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT     3H1P    1 C1P 
END
HET    NAQ             85
HETNAM     NAQ NICOTINAMIDE ADENINE DINUCLEOTIDE 3-PENTANONE ADDUCT
FORMUL      NAQ    C26 H35 N7 O15 P2

RESIDUE   NAR     32
CONECT      C1     3 C2   C6  1H1  
CONECT      C2     3 C1   C3   O4  
CONECT      C3     3 C2   C4  1H3  
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  1H8  2H8  
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 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14  O3  
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C10  C14 1H15 
CONECT      O3     2 C13  HO3 
CONECT      O4     2 C2  1H4  
CONECT      O5     2 C4  1H5  
CONECT      HO3    1 O3  
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H12    1 C12 
CONECT     1H11    1 C11 
CONECT      H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H1     1 C1  
CONECT     1H3     1 C3  
CONECT     1H5     1 O5  
CONECT     1H4     1 O4  
END
HET    NAR             32
HETNAM     NAR NARINGENIN
FORMUL      NAR    C15 H12 O5

RESIDUE   NAS     22
CONECT      S      4 C2   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
CONECT      C1     3 C2   C9   H1  
CONECT      C2     3 S    C1   C3  
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      C10    3 C4   C5   C9  
CONECT     3HOS    1 O3S 
CONECT      H1     1 C1  
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    NAS             22
HETNAM     NAS 2-NAPHTHALENESULFONIC ACID
FORMUL      NAS    C10 H8 O3 S1

RESIDUE   NAT     20
CONECT      C1     2 C2   C6  
CONECT      C2     3 C1   C7   C3  
CONECT      C3     2 C2   C4  
CONECT      C4     3 C3   C5   O13 
CONECT      C5     2 C4   C6  
CONECT      C6     2 C1   C5  
CONECT      C7     3 C2   N8   C12 
CONECT      N8     2 C7   C9  
CONECT      C9     3 N8   N10  S20 
CONECT      N10    2 C9   C11 
CONECT      C11    3 N10  C12  C18 
CONECT      C12    3 C7   C11  C14 
CONECT      O13    1 C4  
CONECT      C14    3 C12  O15  O19 
CONECT      O15    2 C14  C16 
CONECT      C16    2 O15  C17 
CONECT      C17    1 C16 
CONECT      C18    1 C11 
CONECT      O19    1 C14 
CONECT      S20    1 C9  
END
HET    NAT             20
HETSYN     NAT MONASTROL
HETNAM     NAT ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-
HETNAM   2 NAT TETRAHYDROPYRIMIDINE-5-CARBOXYLATE
FORMUL      NAT    C14 N2 O3 S1

RESIDUE   NAU     42
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  HO1B 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5   O4A  O4B 
CONECT      C5     4 C4   N2   C6   HC5 
CONECT      N2     3 C5   C10  HN2 
CONECT      C10    3 N2   C11  O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      O10    1 C10 
CONECT      O6     2 C6   HO6 
CONECT      C6     4 C5   O6   C7   HC6 
CONECT      C7     4 C6   O7   C8   HC7 
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7   O8   C9   HC8 
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   O9  1HC9 2HC9 
CONECT      O9     2 C9   HO9 
CONECT      O4A    2 C4  HO4A 
CONECT      O4B    2 C4  HO4B 
CONECT      HO9    1 O9  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      HC8    1 C8  
CONECT      HO8    1 O8  
CONECT      HO7    1 O7  
CONECT      HC7    1 C7  
CONECT      HO6    1 O6  
CONECT      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT     HO4B    1 O4B 
CONECT      HN2    1 N2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     HO4A    1 O4A 
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     HO1B    1 O1B 
END
HET    NAU             42
HETNAM     NAU 4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC
HETNAM   2 NAU ACID
FORMUL      NAU    C11 H21 N1 O9

RESIDUE   NAV     39
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    2 C1  HO1A 
CONECT      O1B    1 C1  
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     3 C3   C5   O4  
CONECT      C5     4 C4   N2   C6   HC5 
CONECT      N2     3 C5   C10  HN2 
CONECT      C10    3 N2   C11  O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      O10    1 C10 
CONECT      O6     2 C6   HO6 
CONECT      C6     4 C5   O6   C7   HC6 
CONECT      C7     4 C6   O7   C8   HC7 
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7   O8   C9   HC8 
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   O9  1HC9 2HC9 
CONECT      O9     2 C9   HO9 
CONECT      O4     1 C4  
CONECT      HO9    1 O9  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      HC8    1 C8  
CONECT      HO8    1 O8  
CONECT      HO7    1 O7  
CONECT      HC7    1 C7  
CONECT      HC6    1 C6  
CONECT      HO6    1 O6  
CONECT      HC5    1 C5  
CONECT      HN2    1 N2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     HO1A    1 O1A 
END
HET    NAV             39
HETNAM     NAV 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC
HETNAM   2 NAV ACID
FORMUL      NAV    C11 H19 N1 O8

RESIDUE   NAW     10
CONECT     NA      3 O1   O2   O3  
CONECT      O1     3NA   1HO1 2HO1 
CONECT      O2     3NA   1HO2 2HO2 
CONECT      O3     3NA   1HO3 2HO3 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
END
HET    NAW             10
HETNAM     NAW SODIUM ION, 3 WATERS COORDINATED
FORMUL      NAW    H6 O3 NA1 1+

RESIDUE   NAX     76
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     2NP   2HNO 
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* 1H5* 2H5* 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     4NC3  NC5  NH41 NH42 
CONECT     NC5     4NC4  NC6  NH51 NH52 
CONECT     NC6     4NN1  NC5  NO6  NH6  
CONECT     NO6     2NC6  NHO6 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     2HNO    1NO2  
CONECT     1H5*    1NC5* 
CONECT     2H5*    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH41    1NC4  
CONECT     NH42    1NC4  
CONECT     NH51    1NC5  
CONECT     NH52    1NC5  
CONECT     NH6     1NC6  
CONECT     NHO6    1NO6  
END
HET    NAX             76
HETNAM     NAX BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE
HETNAM   2 NAX DINUCLEOTIDE
FORMUL      NAX    C21 H31 N7 O15 P2

RESIDUE   NAY     39
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    2 C1  HO1A 
CONECT      O1B    1 C1  
CONECT      C2     3 C1   O2   C3  
CONECT      O2     1 C2  
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   N    C6   HC5 
CONECT      N      3 C5   C10  HN  
CONECT      C10    3 N    C11  O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      O10    1 C10 
CONECT      O6     2 C6   HO6 
CONECT      C6     4 C5   O6   C7   HC6 
CONECT      C7     4 C6   O7   C8   HC7 
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7   O8   C9   HC8 
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   O9  1HC9 2HC9 
CONECT      O9     2 C9   HO9 
CONECT     HO1A    1 O1A 
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HN     1 N   
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HC6    1 C6  
CONECT      HO6    1 O6  
CONECT      HC7    1 C7  
CONECT      HO7    1 O7  
CONECT      HC8    1 C8  
CONECT      HO8    1 O8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      HO9    1 O9  
END
HET    NAY             39
HETNAM     NAY 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC
HETNAM   2 NAY ACID
FORMUL      NAY    C11 H19 N1 O8

RESIDUE   NAZ     59
CONECT      C1     4 C32  N23  H36  H37 
CONECT      O2     1 C22 
CONECT      C3     4 C21  N4   H38  H39 
CONECT      N4     3 C3   C5   H40 
CONECT      C5     4 N4   C6   H41  H42 
CONECT      C6     4 C5   C7   H43  H44 
CONECT      C7     3 C6   O20  N18 
CONECT      C8     3 N18  N10  C9  
CONECT      C9     3 C8   C11  H45 
CONECT      N10    2 C8   C12 
CONECT      C11    3 C9   C13  H46 
CONECT      C12    3 N10  N17  C13 
CONECT      C13    3 C11  C12  C15 
CONECT      C14    3 C16  C15  H47 
CONECT      C15    3 C13  C14  H48 
CONECT      C16    3 C14  N17  C19 
CONECT      N17    2 C12  C16 
CONECT      N18    3 C7   C8   H49 
CONECT      C19    4 C16  H50  H51  H52 
CONECT      O20    1 C7  
CONECT      C21    4 C3   C22  H53  H54 
CONECT      C22    3 O2   C21  N23 
CONECT      N23    3 C1   C22  H55 
CONECT      C24    3 N26  O34  C25 
CONECT      C25    3 C24  C27  H56 
CONECT      N26    3 C24  C28  H35 
CONECT      C27    3 C25  C29  H57 
CONECT      C28    3 N26  N33  C29 
CONECT      C29    3 C27  C28  C31 
CONECT      C30    3 C31  C32  H58 
CONECT      C31    3 C29  C30  H59 
CONECT      C32    3 C1   C30  N33 
CONECT      N33    2 C28  C32 
CONECT      O34    1 C24 
CONECT      H35    1 N26 
CONECT      H56    1 C25 
CONECT      H57    1 C27 
CONECT      H59    1 C31 
CONECT      H58    1 C30 
CONECT      H36    1 C1  
CONECT      H37    1 C1  
CONECT      H55    1 N23 
CONECT      H53    1 C21 
CONECT      H54    1 C21 
CONECT      H38    1 C3  
CONECT      H39    1 C3  
CONECT      H40    1 N4  
CONECT      H41    1 C5  
CONECT      H42    1 C5  
CONECT      H43    1 C6  
CONECT      H44    1 C6  
CONECT      H49    1 N18 
CONECT      H47    1 C14 
CONECT      H48    1 C15 
CONECT      H46    1 C11 
CONECT      H45    1 C9  
CONECT      H50    1 C19 
CONECT      H51    1 C19 
CONECT      H52    1 C19 
END
HET    NAZ             59
HETSYN     NAZ NAPHTYRIDINE-AZAQUINOLONE
HETNAM     NAZ N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3-
HETNAM   2 NAZ OXOPROPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN-
HETNAM   3 NAZ 2-YL)METHYL]-BETA-ALANINAMIDE
FORMUL      NAZ    C24 H25 N7 O3

RESIDUE   NB1     33
CONECT      C1     4 C2   O5   S1   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  1H6C 2H6C 
CONECT      C7     3 C8   N2   S1  
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      CM     4 C9  1HMC 2HMC 3HMC 
CONECT      N2     2 C2   C7  
CONECT      O3     2 C3   HA  
CONECT      O4     2 C4   HB  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      S1     2 C1   C7  
CONECT      C9     4 C8   CM  1H9C 2H9C 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HA     1 O3  
CONECT      H5     1 C5  
CONECT      HB     1 O4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1HMC    1 CM  
CONECT     2HMC    1 CM  
CONECT     3HMC    1 CM  
END
HET    NB1             33
HETNAM     NB1 (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A
HETNAM   2 NB1 -TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
FORMUL      NB1    C10 H17 N1 O4 S1

RESIDUE   NBA     40
CONECT      O4     2 C4  4HO  
CONECT      C4     4 O4   C5   O4L 4HC  
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C5   N7  1HC6 2HC6 
CONECT      N7     3 C6   C8  7HN  
CONECT      C8     4 N7   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9   N11 1H10 2H10 
CONECT      N11    3 C10  C12 1HN1 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N15 1H14 2H14 
CONECT      N15    3 C14  C16 1HN5 
CONECT      C16    4 N15 1H16 2H16 3H16 
CONECT      O4L    2 C4  4HOL 
CONECT     4HO     1 O4  
CONECT     4HC     1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     7HN     1 N7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HN1    1 N11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1HN5    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     4HOL    1 O4L 
END
HET    NBA             40
HETNAM     NBA 3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)AMINO]
HETNAM   2 NBA PROPANE-1,1-DIOL
FORMUL      NBA    C10 H25 N3 O2

RESIDUE   NBB     29
CONECT      O1S    1 S   
CONECT      S      4 O1S  N10  O2S  C4  
CONECT      O2S    1 S   
CONECT      N10    3 S    C11  H10 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C4     3 S    C3   C5  
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 N10 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
END
HET    NBB             29
HETNAM     NBB N-BUTYL-BENZENESULFONAMIDE
FORMUL      NBB    C10 H15 N1 O2 S1

RESIDUE   NBC     98
CONECT      P31    4 O33  O34  O23  O32 
CONECT      O33    2 P31  H28 
CONECT      O34    1 P31 
CONECT      O23    2 P31  C19 
CONECT      C19    4 O23  C18  H29  H30 
CONECT      C18    4 C19  O22  C17  H36 
CONECT      O22    2 C18  C15 
CONECT      C15    4 O22  N9   C16  H37 
CONECT      N9     3 C15  C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   H39 
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   N6   C5  
CONECT      N6     3 C6   H40  H41 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H38 
CONECT      C16    4 C15  O20  C17  H34 
CONECT      O20    2 C16  H35 
CONECT      C17    4 C18  C16  O21  H31 
CONECT      O21    2 C17  P39 
CONECT      P39    4 O21  O40  O41  O42 
CONECT      O40    1 P39 
CONECT      O41    2 P39  H33 
CONECT      O42    2 P39  H32 
CONECT      O32    2 P31  P35 
CONECT      P35    4 O32  O36  O37  O38 
CONECT      O36    1 P35 
CONECT      O37    2 P35  H27 
CONECT      O38    2 P35  C46 
CONECT      C46    4 O38  C45  H25  H26 
CONECT      C45    4 C46  C53  C57  C44 
CONECT      C53    4 C45  H22  H23  H24 
CONECT      C57    4 C45  H19  H20  H21 
CONECT      C44    4 C45  O52  C43  H18 
CONECT      O52    2 C44  H17 
CONECT      C43    3 C44  O51  N68 
CONECT      O51    1 C43 
CONECT      N68    3 C43  C62  H16 
CONECT      C62    4 N68  C61  H14  H15 
CONECT      C61    4 C62  C69  H12  H13 
CONECT      C69    3 C61  O72  N71 
CONECT      O72    1 C69 
CONECT      N71    3 C69  C74  H11 
CONECT      C74    4 N71  C73 1H9   H10 
CONECT      C73    4 C74  S81 1H7  1H8  
CONECT      S81    2 C73  C1* 
CONECT      C1*    3 S81  O1*  C2* 
CONECT      O1*    1 C1* 
CONECT      C2*    4 C1*  C3* 1H5  1H6  
CONECT      C3*    4 C2*  C4* 1H3  1H4  
CONECT      C4*    4 C3*  N5* 1H1  1H2  
CONECT      N5*    3 C4*  O2*  O3* 
CONECT      O2*    1 N5* 
CONECT      O3*    2 N5*  H42 
CONECT     1H1     1 C4* 
CONECT     1H2     1 C4* 
CONECT     1H3     1 C3* 
CONECT     1H4     1 C3* 
CONECT     1H5     1 C2* 
CONECT     1H6     1 C2* 
CONECT     1H7     1 C73 
CONECT     1H8     1 C73 
CONECT     1H9     1 C74 
CONECT      H10    1 C74 
CONECT      H11    1 N71 
CONECT      H12    1 C61 
CONECT      H13    1 C61 
CONECT      H14    1 C62 
CONECT      H15    1 C62 
CONECT      H16    1 N68 
CONECT      H17    1 O52 
CONECT      H18    1 C44 
CONECT      H19    1 C57 
CONECT      H20    1 C57 
CONECT      H21    1 C57 
CONECT      H22    1 C53 
CONECT      H23    1 C53 
CONECT      H24    1 C53 
CONECT      H25    1 C46 
CONECT      H26    1 C46 
xxCONECT      H27    1 O37 
xxCONECT      H28    1 O33 
CONECT      H29    1 C19 
CONECT      H30    1 C19 
CONECT      H31    1 C17 
xxCONECT      H32    1 O42 
xxCONECT      H33    1 O41 
CONECT      H34    1 C16 
CONECT      H35    1 O20 
CONECT      H36    1 C18 
CONECT      H37    1 C15 
CONECT      H38    1 C8  
CONECT      H39    1 C2  
CONECT      H40    1 N6  
CONECT      H41    1 N6  
CONECT      H42    1 O3* 
END
HET    NBC             98
HETNAM     NBC S-4-NITROBUTYRYL-COA
FORMUL      NBC    C25 H42 N8 O19 P3 S1

RESIDUE   NBD     84
CONECT     AP      4AO1P AO2P AO5*  O3  
CONECT     AO1P    1AP   
CONECT     AO2P    2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6   CB1 AH6  
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1P NO2P NO5* 
CONECT     NO1P    1NP   
CONECT     NO2P    1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
CONECT      CB1    4AN6   CB2 1HB1 2HB1 
CONECT      CB2    3 CB1  CB3  CB7 
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB7    3 CB2  CB6  HB7 
CONECT      CB4    3 CB3  CB5  HB4 
CONECT      CB6    3 CB7  CB5  HB6 
CONECT      CB5    3 CB4  CB6  HB5 
xxCONECT     2HOA    1AO2P 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH6     1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HB7    1 CB7 
END
HET    NBD             84
HETNAM     NBD N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      NBD    C28 H33 N7 O14 P2

RESIDUE   NBE     13
CONECT      C1     3 N    C2   C6  
CONECT      N      2 C1   O   
CONECT      O      1 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      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    NBE             13
HETNAM     NBE NITROSOBENZENE
FORMUL      NBE    C6 H5 N1 O1

RESIDUE   NBF     36
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C24    4 C25  O23 1H24 2H24 
CONECT      O23    2 C24  C15 
CONECT      C15    3 O23  C13  C21 
CONECT      C13    3 C15  C11  C14 
CONECT      C11    3 C13  O12  N10 
CONECT      O12    1 C11 
CONECT      N10    3 C11  C7   H10 
CONECT      C7     4 N10  B   1H7  2H7  
CONECT      B      3 C7   O1   O2  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT      C14    3 C13  C16  C17 
CONECT      C16    3 C14  C18  C19 
CONECT      C18    3 C16  C20  H18 
CONECT      C20    3 C18  C22  H20 
CONECT      C22    3 C20  C17  H22 
CONECT      C17    3 C14  C22  H17 
CONECT      C19    3 C16  C21  H19 
CONECT      C21    3 C15  C19  H21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H10    1 N10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
END
HET    NBF             36
HETNAM     NBF [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID
FORMUL      NBF    C14 H16 N1 O4 B1

RESIDUE   NBG     30
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  1H6  2H6  
CONECT      C7     3 C8   N1   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      N1     3 C1   C7   HN1 
CONECT      O3     2 C3   HO3 
CONECT      O2     2 C2   HO2 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN1    1 N1  
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
END
HET    NBG             30
HETNAM     NBG 1-N-ACETYL-BETA-D-GLUCOSAMINE
FORMUL      NBG    C8 H15 N1 O6

RESIDUE   NBL     52
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C4   H2   C3  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     4 C2   C5  1H4  2H4  
CONECT      C5     4 C4   N6   H5   C17 
CONECT      N6     3 C5   HN6  C7  
CONECT      C7     3 N6   O8   O9  
CONECT      O8     1 C7  
CONECT      O9     2 C7   C10 
CONECT      C10    4 O9  1H10 2H10  C11 
CONECT      C11    3 C10  C16  C12 
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 C5   O18  N19 
CONECT      O18    1 C17 
CONECT      N19    3 C17  H19  C20 
CONECT      C20    4 N19  H20  C24  C21 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  N23 1H22 2H22 
CONECT      N23    3 C22  C24  C25 
CONECT      C24    4 C20  N23 1H24 2H24 
CONECT      C25    2 N23  N26 
CONECT      N26    1 C25 
CONECT      HN6    1 N6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H5     1 C5  
CONECT      H19    1 N19 
CONECT      H20    1 C20 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    NBL             52
HETNAM     NBL N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-
HETNAM   2 NBL YL]-L-LEUCINAMIDE
FORMUL      NBL    C19 H26 N4 O3

RESIDUE   NBN     15
CONECT      C      1 N   
CONECT      N      2 C    C1  
CONECT      C1     4 N    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    NBN             15
HETNAM     NBN N-BUTYL ISOCYANIDE
FORMUL      NBN    C5 H9 N1

RESIDUE   NBP     76
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AP2* 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  BR8  
CONECT     BR8     1AC8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
CONECT     AP2*    4AO2* AOP1 AOP2 AOP3 
CONECT     AOP1    1AP2* 
CONECT     AOP2    2AP2* 2HOP 
CONECT     AOP3    2AP2* 3HOP 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AH1*    1AC1* 
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
xxCONECT     2HOP    1AOP2 
xxCONECT     3HOP    1AOP3 
END
HET    NBP             76
HETNAM     NBP NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      NBP    C21 H27 N7 O17 BR1 P3

RESIDUE   NBQ     53
CONECT      N      3 H    CA   HN  
CONECT      CA     4 N    HA   C    CB  
CONECT      CB     4 CA   HB1  HB2  CQ1 
CONECT      CQ1    3 CB   CQ6  CQ2 
CONECT      CQ2    3 CQ1  CQ3  OQ2 
CONECT      OQ2    2 CQ2  HQ2 
CONECT      CQ3    3 CQ2  CQ4  HQ3 
CONECT      CQ4    3 CQ3  CQ5  OQ4 
CONECT      OQ4    2 CQ4  HQ4 
CONECT      CQ5    3 CQ4  CQ6  NQ5 
CONECT      CQ6    3 CQ1  CQ5  HQ6 
CONECT      NQ5    3 CQ5  HQ5  CAD 
CONECT      CAD    3 NQ5  CAC  CAE 
CONECT      CAC    3 CAD  HAC  CAB 
CONECT      CAB    3 CAC  HAB  OAA 
CONECT      OAA    1 CAB 
CONECT      CAE    4 CAD 1HAE 2HAE  OAF 
CONECT      OAF    2 CAE  CAG 
CONECT      CAG    3 OAF  CAP  CAH 
CONECT      CAP    3 CAG  HAP  CAO 
CONECT      CAO    3 CAP  HAO  CAN 
CONECT      CAN    3 CAO  CAM  CAI 
CONECT      CAM    3 CAN  HAM  CAL 
CONECT      CAI    3 CAN  CAJ  CAH 
CONECT      CAH    3 CAG  CAI  HAH 
CONECT      CAJ    3 CAI  CAK  HAJ 
CONECT      CAK    3 CAJ  CAL  HAK 
CONECT      CAL    3 CAM  CAK  HAL 
CONECT      C      3 CA   O1   O   
CONECT      O      2 C    HO  
CONECT      O1     1 C   
CONECT      H      1 N   
CONECT      HA     1 CA  
xxCONECT      HO     1 O   
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HQ6    1 CQ6 
CONECT      HQ5    1 NQ5 
CONECT      HAC    1 CAC 
CONECT      HAB    1 CAB 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT      HAP    1 CAP 
CONECT      HAO    1 CAO 
CONECT      HAM    1 CAM 
CONECT      HAL    1 CAL 
CONECT      HAK    1 CAK 
CONECT      HAJ    1 CAJ 
CONECT      HAH    1 CAH 
CONECT      HQ3    1 CQ3 
CONECT      HN     1 N   
CONECT      HQ4    1 OQ4 
CONECT      HQ2    1 OQ2 
END
HET    NBQ             53
HETNAM     NBQ 2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-
HETNAM   2 NBQ ENYL}AMINO)TYROSINE
FORMUL      NBQ    C23 H22 N2 O6

RESIDUE   NBS     55
CONECT      PB     4 O4P  O5P  O6P  O3P 
CONECT      O4P    2 PB  4HOP 
CONECT      O5P    2 PB  5HOP 
CONECT      O6P    1 PB  
CONECT      PA     4 O1P  O2P  O3P  O5* 
CONECT      O1P    2 PA  1HOP 
CONECT      O2P    1 PA  
CONECT      O3P    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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 1HB1 2HB1 
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      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* 2HO* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HB7    1 CB7 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      H6     1 N6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     2HO*    1 O2* 
CONECT     3HO*    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     1HOP    1 O1P 
xxCONECT     4HOP    1 O4P 
xxCONECT     5HOP    1 O5P 
END
HET    NBS             55
HETNAM     NBS N6-BENZYL ADENOSINE-5'-DIPHOSPHATE
FORMUL      NBS    C17 H21 N5 O10 P2

RESIDUE   NBT     16
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     4 C1   C3   NCG  H2  
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3  1H4C 2H4C 3H4C 
CONECT      O15    1 NCG 
CONECT      O16    1 NCG 
CONECT      NCG    3 C2   O15  O16 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H2     1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
END
HET    NBT             16
HETNAM     NBT (2S)-2-NITROBUTANE
FORMUL      NBT    C4 H9 N1 O2

RESIDUE   NBU     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    NBU             14
HETNAM     NBU N-BUTANE
FORMUL      NBU    C4 H10

RESIDUE   NBZ     14
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   N1  
CONECT      N1     3 C6   O1   O2  
CONECT      O1     1 N1  
CONECT      O2     1 N1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
END
HET    NBZ             14
HETNAM     NBZ NITROBENZENE
FORMUL      NBZ    C6 H5 N1 O2

RESIDUE   NC       6
CONECT      N      2 HN   C1  
CONECT      C1     4 N   1H1  2H1  3H1  
CONECT      HN     1 N   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    NC               6
HETNAM     NC  METHYLAMINE GROUP
FORMUL      NC     C1 H4 N1

RESIDUE   NC1     63
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1   N3   C9   H9  
CONECT      N3     3 C2   C4   H8  
CONECT      C4     3 N3   C5   C19 
CONECT      C5     3 C4   C6   C22 
CONECT      C6     4 S1   C5   H6   H7  
CONECT      C7     3 O8   C9   OG  
CONECT      O8     1 C7  
CONECT      C9     4 C2   C7   N10  H10 
CONECT      N10    3 C9   C11  H11 
CONECT      C11    3 N10  O12  C13 
CONECT      O12    1 C11 
CONECT      C13    4 C11  C14  H12  H13 
CONECT      C14    3 C13  S15  C18 
CONECT      S15    2 C14  C16 
CONECT      C16    3 S15  C17  H14 
CONECT      C17    3 C16  C18  H15 
CONECT      C18    3 C14  C17  H16 
CONECT      C19    3 C4   O20  O21 
CONECT      O20    1 C19 
CONECT      O21    1 C19 
CONECT      C22    3 C5   C23  H5  
CONECT      C23    3 C22  C24  H4  
CONECT      C24    3 C23  C25  C29 
CONECT      C25    3 C24  C26  N30 
CONECT      C26    3 C25  C27  H1  
CONECT      C27    3 C26  C28  N33 
CONECT      C28    3 C27  C29  H2  
CONECT      C29    3 C24  C28  H3  
CONECT      N30    3 C25  O31  O32 
CONECT      O31    1 N30 
CONECT      O32    1 N30 
CONECT      N33    3 C27  O34  O35 
CONECT      O34    1 N33 
CONECT      O35    1 N33 
CONECT      N      3 CA   H20  H21 
CONECT      CA     4 N    CB   C    H19 
CONECT      CB     4 CA   OG   H17  H18 
CONECT      OG     2 C7   CB  
CONECT      C      3 CA   O    O1  
CONECT      O      1 C   
CONECT      O1     1 C   
CONECT      H1     1 C26 
CONECT      H2     1 C28 
CONECT      H3     1 C29 
CONECT      H4     1 C23 
CONECT      H5     1 C22 
CONECT      H6     1 C6  
CONECT      H7     1 C6  
CONECT      H8     1 N3  
CONECT      H9     1 C2  
CONECT      H10    1 C9  
CONECT      H11    1 N10 
CONECT      H12    1 C13 
CONECT      H13    1 C13 
CONECT      H14    1 C16 
CONECT      H15    1 C17 
CONECT      H16    1 C18 
CONECT      H17    1 CB  
CONECT      H18    1 CB  
CONECT      H19    1 CA  
CONECT      H20    1 N   
CONECT      H21    1 N   
END
HET    NC1             63
HETNAM     NC1 NITROCEFIN ACYL-SERINE
FORMUL      NC1    C24 H21 N5 O11 S2 4-

RESIDUE   NC2     69
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1   N3   C9   H2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     4 N3   C5   C19  HC4 
CONECT      C5     4 C4   H5   C6   C22 
CONECT      C6     4 S1   C5  1H6C 2H6C 
CONECT      C7     3 O8   C9   OG  
CONECT      O8     1 C7  
CONECT      C9     4 C2   C7   N10  H9  
CONECT      N10    3 C9   C11  H10 
CONECT      C11    3 N10  O12  C13 
CONECT      O12    1 C11 
CONECT      C13    4 C11  C14 1H13 2H13 
CONECT      C14    3 C13  S15  C18 
CONECT      S15    2 C14  C16 
CONECT      C16    3 S15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C14  C17  H18 
CONECT      C19    3 C4   O20  O21 
CONECT      O1     1 C   
CONECT      O20    2 C19  H20 
CONECT      O21    1 C19 
CONECT      C22    3 C5   C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25  C29 
CONECT      C25    3 C24  C26  N30 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C26  C28  N33 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C24  C28  H29 
CONECT      N30    3 C25  O31  O32 
CONECT      O31    2 N30  H31 
CONECT      O32    1 N30 
CONECT      N33    3 C27  O34  O35 
CONECT      O34    2 N33  H34 
CONECT      O35    1 N33 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   HA   C   
CONECT      CB     4 CA   OG  1HBC 2HBC 
CONECT      OG     2 C7   CB  
CONECT      O      2 C    H   
CONECT      C      3 O1   CA   O   
CONECT      H2     1 C2  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H9     1 C9  
CONECT     1H22    1 C22 
CONECT      H10    1 N10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
xxCONECT      H20    1 O20 
CONECT     1H23    1 C23 
CONECT      H29    1 C29 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      H      1 O   
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
CONECT      HC4    1 C4  
CONECT      H31    1 O31 
CONECT      H34    1 O34 
END
HET    NC2             69
HETNAM     NC2 NITROCEFIN ACYL-SERINE
FORMUL      NC2    C24 H27 N5 O11 S2 2+

RESIDUE   NC3     30
CONECT      C1     4 N2   C14  C10  H1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     3 N2   N4   O8  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     3 C5   O7   O9  
CONECT      O7     2 C6   HO7 
CONECT      O8     1 C3  
CONECT      O9     1 C6  
CONECT      C10    4 C1   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C1   C13 1H14 2H14 
xxCONECT      HO7    1 O7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN4    1 N4  
CONECT      HN2    1 N2  
CONECT      H1     1 C1  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    NC3             30
HETSYN     NC3 4-(3-CYCLOHEXYLURIEDO)-ETHANOIC ACID
HETNAM     NC3 N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE
FORMUL      NC3    C9 H16 N2 O3

RESIDUE   NC4     36
CONECT      C1     4 N2   C16  C12  H1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     3 N2   N4   O10 
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   O9   O11 
CONECT      O9     2 C8   HO9 
CONECT      O10    1 C3  
CONECT      O11    1 C8  
CONECT      C12    4 C1   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C1   C15 1H16 2H16 
xxCONECT      HO9    1 O9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN4    1 N4  
CONECT      HN2    1 N2  
CONECT      H1     1 C1  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    NC4             36
HETSYN     NC4 4-(3-CYCLOHEXYLURIEDO)-BUTYRIC ACID
HETNAM     NC4 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID
FORMUL      NC4    C11 H20 N2 O3

RESIDUE   NC6     42
CONECT      C1     4 N2   C18  C14  H1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     3 N2   N4   O10 
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      O10    1 C3  
CONECT      C11    3 C9   O12  O13 
CONECT      O12    2 C11  H12 
CONECT      O13    1 C11 
CONECT      C14    4 C1   C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C1   C17 1H18 2H18 
xxCONECT      H12    1 O12 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN4    1 N4  
CONECT      HN2    1 N2  
CONECT      H1     1 C1  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    NC6             42
HETSYN     NC6 4-(3-CYCLOHEXYLURIEDO)-HEXANOIC ACID
HETNAM     NC6 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID
FORMUL      NC6    C13 H24 N2 O3

RESIDUE   NC7     45
CONECT      C1     4 N2   C19  C15  H1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     3 N2   N4   O10 
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      O10    1 C3  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    3 C11  O13  O14 
CONECT      O13    2 C12  H13 
CONECT      O14    1 C12 
CONECT      C15    4 C1   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C1   C18 1H19 2H19 
xxCONECT      H13    1 O13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN4    1 N4  
CONECT      HN2    1 N2  
CONECT      H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    NC7             45
HETSYN     NC7 4-(3-CYCLOHEXYLURIEDO)-HEPTANOIC ACID
HETNAM     NC7 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID
FORMUL      NC7    C14 H26 N2 O3

RESIDUE   NCA     15
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C7     3 C3   O7   N7  
CONECT      O7     1 C7  
CONECT      N7     3 C7  1HN7 2HN7 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
END
HET    NCA             15
HETNAM     NCA NICOTINAMIDE
FORMUL      NCA    C6 H6 N2 O1

RESIDUE   NCB     17
CONECT      N      3 CA   C3   H   
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HO  
CONECT      CB     4 CA  3HB  2HB  1HB  
CONECT      O3     1 C3  
CONECT      C3     3 N    O3   N2  
CONECT      N2     3 C3  2H2  1H2  
CONECT      H      1 N   
xxCONECT      HO     1 OXT 
CONECT     3HB     1 CB  
CONECT      HA     1 CA  
CONECT     2HB     1 CB  
CONECT     1HB     1 CB  
CONECT     2H2     1 N2  
CONECT     1H2     1 N2  
END
HET    NCB             17
HETNAM     NCB N-CARBAMOYL-ALANINE
FORMUL      NCB    C4 H8 N2 O3

RESIDUE   NCC     72
CONECT      O3P    2 P    H3P 
CONECT      P      4 O3P  O2P  O1P  O5' 
CONECT      O2P    2 P    C10 
CONECT      O1P    1 P   
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  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   N4   N3  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
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      C9     3 C10  O1B  O1A 
CONECT      O1B    2 C9   H1B 
CONECT      O1A    1 C9  
CONECT      C10    4 O2P  C9   C20  O6  
CONECT      O6     2 C10  C12 
CONECT      C12    4 O6   C16  C13  H12 
CONECT      C13    4 C12  O7   C14  H13 
CONECT      O7     2 C13  HO7 
CONECT      C14    4 C13  O8   C15  H14 
CONECT      O8     2 C14  HO8 
CONECT      C15    4 C14  O9  1H15 2H15 
CONECT      O9     2 C15  HO9 
CONECT      C16    4 C12  N5   C19  H16 
CONECT      N5     3 C16  C17  HN5 
CONECT      C17    3 N5   C18  O10 
CONECT      O10    1 C17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    4 C16  O4   C20  H19 
CONECT      O4     2 C19  HO4 
CONECT      C20    4 C10  C19 1H20 2H20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HN5    1 N5  
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      HO4    1 O4  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      HO7    1 O7  
CONECT      H14    1 C14 
CONECT      HO8    1 O8  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HO9    1 O9  
xxCONECT      H3P    1 O3P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H1     1 O2' 
CONECT      H3'    1 C3' 
CONECT      H2     1 O3' 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
xxCONECT      H1B    1 O1B 
END
HET    NCC             72
HETNAM     NCC CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID
FORMUL      NCC    C20 H31 N4 O16 P1

RESIDUE   NCD     20
CONECT      C6     4 C61  N1   C5  1H6  
CONECT      C61    3 C6   O61  O62 
CONECT      O61    2 C61 1H61 
CONECT      O62    1 C61 
CONECT      N1     3 C6   C2  1H1  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2  1H3  2H3  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     3 C5   O4   O5  
CONECT      O4     1 C4  
CONECT      O5     2 C4  1HO5 
CONECT     1HO5    1 O5  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H61    1 O61 
CONECT     1H1     1 N1  
CONECT     1H3     1 N3  
CONECT     2H3     1 N3  
END
HET    NCD             20
HETNAM     NCD N-CARBAMOYL-L-ASPARTATE
FORMUL      NCD    C5 H8 N2 O5

RESIDUE   NCF     36
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
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 C7   O9   H8  
CONECT      O9     2 C8   HO' 
CONECT      N10    3 C7   C11  H10 
CONECT      C11    3 N10  O12  C13 
CONECT      O12    1 C11 
CONECT      C13    4 C11  C14 1H13 2H13 
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     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H6     1 C6  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
xxCONECT      H4A    1 O4A 
CONECT      H7     1 C7  
CONECT      H10    1 N10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      HO'    1 O9  
CONECT      H8     1 C8  
END
HET    NCF             36
HETSYN     NCF NITROCEFIN
HETNAM     NCF (2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,
HETNAM   2 NCF 6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID
FORMUL      NCF    C13 H15 N2 O4 S2

RESIDUE   NCG    121
CONECT      C1     3 C2   C6   C12 
CONECT      C2     3 C1   C3   H8  
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   C6   H2  
CONECT      C6     3 C1   C5   C10 
CONECT      C7     3 C3   C8   H6  
CONECT      C8     3 C7   C9   H5  
CONECT      C9     4 C4   C8   C13  O29 
CONECT      C10    4 C6   C11  H12  SG  
CONECT      C11    4 C10  C12  O26  H11 
CONECT      C12    4 C1   C11 O105  H10 
CONECT      C13    4 C9   O14  C17  H13 
CONECT      O14    2 C13  C15 
CONECT      C15    3 O14  O16  O19 
CONECT      O16    2 C15  C17 
CONECT      C17    4 C13  O16 H14A H14B 
CONECT      O19    1 C15 
CONECT      O26    2 C11  C27 
CONECT      C27    3 O26  O28  C68 
CONECT      O28    1 C27 
CONECT      O29    2 C9   H66 
CONECT      C68    3 C27  C71  C75 
CONECT      C69    3 C70  C74  O87 
CONECT      C70    3 C69  C71 H8'' 
CONECT      C71    3 C68  C70  C72 
CONECT      C72    3 C71  C73  C77 
CONECT      C73    3 C72  C74  C83 
CONECT      C74    3 C69  C73 H6'' 
CONECT      C75    3 C68  C76  O82 
CONECT      C76    3 C75  C77 H3'' 
CONECT      C77    3 C72  C76 H4'' 
CONECT      O82    2 C75  H92 
CONECT      C83    4 C73 HNM1 HNM2 HNM3 
CONECT      O87    2 C69  C88 
CONECT      C88    4 O87 H7M1 H7M2 H7M3 
CONECT      C94    4 C95  C98 N108  H2' 
CONECT      C95    4 C94  O96 O105  H1' 
CONECT      O96    2 C95  C97 
CONECT      C97    4 O96  C99  H5' C102 
CONECT      C98    4 C94  C99 O118  H3' 
CONECT      C99    4 C97  C98 O100  H4' 
CONECT     O100    2 C99 H104 
CONECT     C102    4 C97 HFM1 HFM2 HFM3 
CONECT     O105    2 C12  C95 
CONECT     N108    4 C94 H108 C110 H2NH 
CONECT     C110    4N108 H2M1 H2M2 H2M3 
CONECT     O118    2 C98 H120 
CONECT      N      3 CA   H9   C20 
CONECT      CA     4 N    HA   CB   C   
CONECT      CB     4 CA   HB1  HB2  SG  
CONECT      SG     2 C10  CB  
CONECT      C      3 CA   O5   N1  
CONECT      O5     1 C   
CONECT      N1     3 C    H3   C21 
CONECT      C21    4 N1   H1   H7   C22 
CONECT      C22    3 C21  O2   O3  
CONECT      O2     1 C22 
CONECT      O3     2 C22  H4  
CONECT      C20    3 N    O34  C18 
CONECT      O34    1 C20 
CONECT      C18    4 C20  H14  H15  C14 
CONECT      C14    4 C18  H16  H17  C16 
CONECT      C16    4 C14  H18  C19  N2  
CONECT      C19    3 C16  O1   O4  
CONECT      O1     1 C19 
CONECT      O4     2 C19  H21 
CONECT      N2     3 C16  H19  H20 
CONECT      H13    1 C13 
CONECT      H8     1 C2  
CONECT      H2     1 C5  
CONECT      H6     1 C7  
CONECT     H14A    1 C17 
CONECT     H14B    1 C17 
CONECT      H12    1 C10 
CONECT      H66    1 O29 
CONECT      H5     1 C8  
CONECT     H8''    1 C70 
CONECT     H6''    1 C74 
CONECT     H3''    1 C76 
CONECT     H4''    1 C77 
CONECT     HNM1    1 C83 
CONECT     HNM2    1 C83 
CONECT     HNM3    1 C83 
CONECT     H7M1    1 C88 
CONECT     H7M2    1 C88 
CONECT     H7M3    1 C88 
CONECT      H92    1 O82 
CONECT      H11    1 C11 
CONECT      H5'    1 C97 
CONECT      H4'    1 C99 
CONECT     H104    1O100 
CONECT      H1'    1 C95 
CONECT      H10    1 C12 
CONECT     H108    1N108 
CONECT      H2'    1 C94 
CONECT     H2M1    1C110 
CONECT     H2M2    1C110 
CONECT     H2M3    1C110 
CONECT     H2NH    1N108 
CONECT     HFM1    1C102 
CONECT     HFM2    1C102 
CONECT     HFM3    1C102 
CONECT      H3'    1 C98 
CONECT     H120    1O118 
CONECT      HA     1 CA  
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      H9     1 N   
CONECT      H3     1 N1  
CONECT      H1     1 C21 
CONECT      H7     1 C21 
xxCONECT      H4     1 O3  
CONECT      H14    1 C18 
CONECT      H15    1 C18 
CONECT      H16    1 C14 
CONECT      H17    1 C14 
CONECT      H18    1 C16 
xxCONECT      H21    1 O4  
CONECT      H19    1 N2  
CONECT      H20    1 N2  
END
HET    NCG            121
HETSYN     NCG NCSI-GLU, NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE
HETNAM     NCG [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)
HETNAM   2 NCG -10-(2-METHYLAMINO-5-METHYL-2,6-
HETNAM   3 NCG DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5-
HETNAM   4 NCG METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S-
HETNAM   5 NCG GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE
FORMUL      NCG    C45 H53 N4 O18 S1

RESIDUE   NCH     38
CONECT      O4     1 P1  
CONECT      P1     4 O4   O1   O3   O2  
CONECT      O1     2 P1   HO1 
CONECT      O3     2 P1   C4A 
CONECT      O2     2 P1   C1  
CONECT      C1     4 O2   C2  1H1  2H1  
CONECT      C2     4 C1   N1  1H2  2H2  
CONECT      N1     4 C2   C3   C5   C4  
CONECT      C3     4 N1  1H3  2H3  3H3  
CONECT      C5     4 N1  1H5  2H5  3H5  
CONECT      C4     4 N1  1H4  2H4  3H4  
CONECT      C1A    3 N1A  C2A  C6A 
CONECT      N1A    3 C1A  O1N  O2N 
CONECT      O1N    1 N1A 
CONECT      O2N    1 N1A 
CONECT      C2A    3 C1A  C3A  H2A 
CONECT      C3A    3 C2A  C4A  H3A 
CONECT      C4A    3 O3   C3A  C5A 
CONECT      C5A    3 C4A  C6A  H5A 
CONECT      C6A    3 C1A  C5A  H6A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H5A    1 C5A 
CONECT      H6A    1 C6A 
xxCONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    NCH             38
HETNAM     NCH P-NITROPHENYL-PHOSPHOCHOLINE
FORMUL      NCH    C11 H18 N2 O6 P1 1+

RESIDUE   NCM     18
CONECT      C1     4 C2   C6   C7   H1  
CONECT      C2     3 C1   C3   O2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C7   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C1   C4  1H7  2H7  
CONECT      O2     1 C2  
CONECT      H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
END
HET    NCM             18
HETNAM     NCM NORCAMPHOR
FORMUL      NCM    C7 H10 O1

RESIDUE   NCN     36
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    1 P   
CONECT      O3P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  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   C3   H4  
CONECT      C3     3 C4   C2   C7  
CONECT      C2     3 N1   C3   H2  
CONECT      C7     3 C3   O7   O8  
CONECT      O7     2 C7   HO7 
CONECT      O8     1 C7  
xxCONECT     1HOP    1 O1P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
xxCONECT      HO7    1 O7  
END
HET    NCN             36
HETSYN     NCN NAMN
HETNAM     NCN NICOTINATE MONONUCLEOTIDE
FORMUL      NCN    C11 H14 N1 O9 P1

RESIDUE   NCO     25
CONECT     CO      6 N1   N2   N3   N4   N5   N6  
CONECT      N1     4CO   1HN1 2HN1 3HN1 
CONECT      N2     4CO   1HN2 2HN2 3HN2 
CONECT      N3     4CO   1HN3 2HN3 3HN3 
CONECT      N4     4CO   1HN4 2HN4 3HN4 
CONECT      N5     4CO   1HN5 2HN5 3HN5 
CONECT      N6     4CO   1HN6 2HN6 3HN6 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     3HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     3HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     3HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     3HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT     3HN5    1 N5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     3HN6    1 N6  
END
HET    NCO             25
HETNAM     NCO COBALT HEXAMMINE ION
FORMUL      NCO    H18 N6 CO1 3+

RESIDUE   NCP      9
CONECT     PT      4 N1   N2  CL1  CL2  
CONECT     CL1     1PT   
CONECT     CL2     1PT   
CONECT      N1     3PT   1HN1 2HN1 
CONECT      N2     3PT   1HN2 2HN2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    NCP              9
HETNAM     NCP CIS-DIAMINODICHLOROPLATINUM
FORMUL      NCP    H4 N2 CL2 PT1

RESIDUE   NCR     18
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   N3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1  1H7  2H7  3H7  
CONECT      N3     3 C3   O1N  O2N 
CONECT      O1N    1 N3  
CONECT      O2N    1 N3  
CONECT      O4     2 C4   HO4 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO4    1 O4  
END
HET    NCR             18
HETNAM     NCR 2-NITRO-P-CRESOL
FORMUL      NCR    C7 H7 N1 O3

RESIDUE   NCS     84
CONECT      C1     3 C2   C6   C12 
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   C10 
CONECT      C7     3 C3   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     4 C4   C8   C13  O9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C6   C11  C20  H10 
CONECT      C11    4 C10  C12  O18  H11 
CONECT      C12    4 C1   C11  O1*  H12 
CONECT      C13    4 C9   C17  O14  H13 
CONECT      O14    2 C13  C15 
CONECT      C15    3 O14  O16  O15 
CONECT      O15    1 C15 
CONECT      O16    2 C15  C17 
CONECT      C17    4 C13  O16 1H17 2H17 
CONECT      O18    2 C11  C19 
CONECT      C19    3 O18  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    4 C10  C19  C21  C25 
CONECT      C21    3 C20  C22  O21 
CONECT      O21    1 C21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  C29 
CONECT      C25    3 C20  C24  C26 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C26  C28  O27 
CONECT      O27    2 C27  C31 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C24  C28  C30 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 O27 1H31 2H31 3H31 
CONECT      O1*    2 C12  C1* 
CONECT      C1*    4 O1*  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3*  N2*  H2* 
CONECT      N2*    4 C2*  C2M 1HN2 2HN2 
CONECT      C2M    4 N2* 1HM2 2HM2 3HM2 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C5*    4 C4*  O5*  C5M  H5* 
CONECT      C5M    4 C5* 1HM5 2HM5 3HM5 
CONECT      O5*    2 C1*  C5* 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     1HN2    1 N2* 
CONECT     2HN2    1 N2* 
CONECT     1HM2    1 C2M 
CONECT     2HM2    1 C2M 
CONECT     3HM2    1 C2M 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
END
HET    NCS             84
HETNAM     NCS SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,
HETNAM   2 NCS 1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-
HETNAM   3 NCS DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-
HETNAM   4 NCS YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-
HETNAM   5 NCS INDACEN-2-ONE]]
FORMUL      NCS    C35 H36 N1 O12 1+

RESIDUE   NCT     26
CONECT      N1     2 C1   C5  
CONECT      C1     3 N1   C2   HC1 
CONECT      C2     3 C1   C3   C6  
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 N1   C4   HC5 
CONECT      N2     3 C6   C9   C10 
CONECT      C6     4 C2   N2   C7   HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 N2   C8  1HC9 2HC9 
CONECT      C10    4 N2  1H10 2H10 3H10 
CONECT      HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    NCT             26
HETSYN     NCT (S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL]
HETSYN   2 NCT PYRIDINE
HETNAM     NCT (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE
FORMUL      NCT    C10 H14 N2

RESIDUE   NCX     43
CONECT      P      4 O3P  O1P  O5*  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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      C8     3 N9   C7   H8  
CONECT      C7     3 C8   C5   CO7 
CONECT      CO7    3 C7   NH7  O7  
CONECT      O7     1 CO7 
CONECT      NH7    3 CO7 1HH7 2HH7 
CONECT      C5     3 C7   C6   C4  
CONECT      C4     3 N9   C5   C3  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   N1   C6  
CONECT      N1     3 C1   O12  O11 
CONECT      O11    1 N1  
CONECT      O12    1 N1  
CONECT      C6     3 C5   C1   H6  
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      O3*    2 C3*  H3T 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HH7    1 NH7 
CONECT     2HH7    1 NH7 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3T    1 O3* 
END
HET    NCX             43
HETNAM     NCX 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 NCX PENTOFURANOSYL)-5-NITRO-1H-INDOLE-3-CARBOXAMIDE
FORMUL      NCX    C14 H16 N3 O9 P1

RESIDUE   NCY     17
CONECT      N      3 CA   CN   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   HG  
CONECT      CN     4 N   1HCN 2HCN 3HCN 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 SG  
CONECT     1HCN    1 CN  
CONECT     2HCN    1 CN  
CONECT     3HCN    1 CN  
xxCONECT      HXT    1 OXT 
END
HET    NCY             17
HETNAM     NCY N-METHYLCYSTEINE
FORMUL      NCY    C4 H9 N1 O2 S1

RESIDUE   NCZ     42
CONECT      C1     3 C6   C2  1H   
CONECT      C6     3 C1   C5   C10 
CONECT      C5     3 C6   C7   C4  
CONECT      C7     3 C5   C8  7H   
CONECT      C8     3 C7   C9  8H   
CONECT      C9     3 C8   C10  O2  
CONECT      C10    3 C6   C9   C11 
CONECT      C11    3 C10  O3   O4  
CONECT      O3     1 C11 
CONECT      O4     2 C11  C12 
CONECT      C12    4 O4   C13  C16 2H1  
CONECT      C13    4 C12  C14  O5  3H1  
CONECT      C14    3 C13  C15 4H1  
CONECT      C15    3 C14  C16 5H1  
CONECT      C16    4 C12  C15  O6  6H1  
CONECT      O6     2 C16 6H   
CONECT      O5     2 C13 5H   
CONECT      O2     2 C9  2H   
CONECT      C4     3 C5   C3   C18 
CONECT      C3     3 C4  3H    C2  
CONECT      C2     3 C1   C3   O1  
CONECT      O1     2 C2   C17 
CONECT      C17    4 O1  1H17 2H17 3H17 
CONECT      C18    4 C4  1H18 2H18 3H18 
CONECT     6H      1 O6  
CONECT     6H1     1 C16 
CONECT     5H1     1 C15 
CONECT     4H1     1 C14 
CONECT     5H      1 O5  
CONECT     3H1     1 C13 
CONECT     2H1     1 C12 
CONECT     2H      1 O2  
CONECT     8H      1 C8  
CONECT     7H      1 C7  
CONECT     3H      1 C3  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H      1 C1  
END
HET    NCZ             42
HETNAM     NCZ 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC
HETNAM   2 NCZ ACID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER
FORMUL      NCZ    C18 H18 O6

RESIDUE   ND4      5
CONECT      N      41D   2D   3D   4D   
CONECT     1D      1 N   
CONECT     2D      1 N   
CONECT     3D      1 N   
CONECT     4D      1 N   
END
HET    ND4              5
HETNAM     ND4 AMMONIUM CATION WITH D
FORMUL      ND4    D4 N1 1+

RESIDUE   NDA     72
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     4NC3  NN7  1HC7 2HC7 
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
CONECT     1HC7    1NC7  
CONECT     2HC7    1NC7  
END
HET    NDA             72
HETNAM     NDA 3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE
FORMUL      NDA    C21 H29 N7 O13 P2

RESIDUE   NDC     86
CONECT      PA     4 O1A  O2A  O5'  OPP 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  O3'  C2'  H3' 
CONECT      O3'    2 C3' 3HO' 
CONECT      C2'    4 C3'  O2'  C1'  H2' 
CONECT      O2'    2 C2' 2HO' 
CONECT      C1'    4 O4'  C2'  N9A  H1' 
CONECT      N9A    3 C1'  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 1H6A 2H6A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  H2A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT      OPP    2 PA   PN  
CONECT      PN     4 OPP  O1N  O2N  O5* 
CONECT      O1N    1 PN  
CONECT      O2N    1 PN  
CONECT      O5*    2 PN   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N1N  H1* 
CONECT      N1N    3 C1*  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 1H7N 2H7N 
CONECT      C4N    3 C3N  C5N  CC6 
CONECT      C5N    3 C4N  C6N  H5N 
CONECT      C6N    3 N1N  C5N  H6N 
CONECT      CC1    3 OC1  CC2  CC6 
CONECT      OC1    1 CC1 
CONECT      CC2    4 CC1  CC3 1HC2 2HC2 
CONECT      CC3    4 CC2  CC4 1HC3 2HC3 
CONECT      CC4    4 CC3  CC5 1HC4 2HC4 
CONECT      CC5    4 CC4  CC6 1HC5 2HC5 
CONECT      CC6    4 C4N  CC1  CC5  HC6 
xxCONECT     2HOA    1 O2A 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     3HO'    1 O3' 
CONECT      H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT      H1'    1 C1' 
CONECT      H8A    1 C8A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H2N    1 C2N 
CONECT     1H7N    1 N7N 
CONECT     2H7N    1 N7N 
CONECT      H5N    1 C5N 
CONECT      H6N    1 C6N 
CONECT     1HC2    1 CC2 
CONECT     2HC2    1 CC2 
CONECT     1HC3    1 CC3 
CONECT     2HC3    1 CC3 
CONECT     1HC4    1 CC4 
CONECT     2HC4    1 CC4 
CONECT     1HC5    1 CC5 
CONECT     2HC5    1 CC5 
CONECT      HC6    1 CC6 
END
HET    NDC             86
HETNAM     NDC NICOTINAMIDE ADENINE DINUCLEOTIDE CYCLOHEXANONE
FORMUL      NDC    C27 H35 N7 O15 P2

RESIDUE   NDD     24
CONECT      C1     3 C2   C8A  H1  
CONECT      C2     3 C1   C3   C2' 
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   C6' 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C8A  H8  
CONECT      C8A    3 C1   C4A  C8  
CONECT      C2'    3 C2   O1'  O2' 
CONECT      O1'    1 C2' 
CONECT      O2'    2 C2'  HO2 
CONECT      C6'    3 C6   O3'  O4' 
CONECT      O3'    1 C6' 
CONECT      O4'    2 C6'  HO4 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
xxCONECT      HO2    1 O2' 
xxCONECT      HO4    1 O4' 
END
HET    NDD             24
HETNAM     NDD 2,6-DICARBOXYNAPHTHALENE
FORMUL      NDD    C12 H8 O4

RESIDUE   NDE     86
CONECT     NO7     1NC7  
CONECT     NC7     3NO7  NN7  NC3  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC3     3NC7  NC4  NC2  
CONECT     NC4     3NC3  NC5   C3  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NC5  NN1  NH6  
CONECT     NC2     3NC3  NN1  NH2  
CONECT     NN1     3NC6  NC2  NC1* 
CONECT     NC1*    4NN1  NC2* NO4* NH1* 
CONECT     NC2*    4NC1* NO2* NC3* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC3*    4NC2* NO3* NC4* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NO4*    2NC1* NC4* 
CONECT     NC4*    4NC3* NO4* NC5* NH4* 
CONECT     NC5*    4NC4* NO5* NH51 NH52 
CONECT     NO5*    2NC5* NP   
CONECT     NP      4NO5* NO1  NO2   O3  
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     AP      4AO1   O3  AO2  AO5* 
CONECT     AO1     1AP   
CONECT      O3     2NP   AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AC2*    4AC1* AO2* AC3* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC4* AC2* AO3* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3  AN1  AH2  
CONECT     AN1     2AC6  AC2  
CONECT      P      4 O1P  O2P  O3P  O1  
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O1     2 P    C1  
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     3 C1   O2   C3  
CONECT      O2     1 C2  
CONECT      C3     4NC4   C2   O31 1H3  
CONECT      O31    2 C3  1H31 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     1H31    1 O31 
END
HET    NDE             86
HETSYN     NDE NAD WITH (1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-PROPANE)
HETNAM     NDE ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) P'-5'-ESTER
HETNAM   2 NDE WITH 3-(AMINOCARBONYL)-4-(1-HYDROXYL-2-OXO-3-
HETNAM   3 NDE PHOSPHONOOXY-PROPYL)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM
HETNAM   4 NDE INNER SALT
FORMUL      NDE    C24 H32 N7 O20 P3

RESIDUE   NDF     28
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  1HB  2HB  
CONECT      CA     4 CB   N    HA   C   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      N      3 CA   C2   HN  
CONECT      C2     3 N    C1   O2' 
CONECT      O2'    1 C2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
xxCONECT      HO1    1 O1  
CONECT      HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    NDF             28
HETNAM     NDF N-(CARBOXYCARBONYL)-D-PHENYLALANINE
FORMUL      NDF    C11 H11 N1 O5

RESIDUE   NDG     30
CONECT      C1     4 C2   O    O1L  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   O    H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      C7     3 C8   O7   N2  
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
CONECT      O      2 C1   C5  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   HC  
CONECT      O6     2 C6   H6  
CONECT      O7     1 C7  
CONECT      N2     3 C2   C7   HA  
CONECT      O1L    2 C1   H1L 
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      H1L    1 O1L 
END
HET    NDG             30
HETNAM     NDG 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE
FORMUL      NDG    C8 H15 N1 O6

RESIDUE   NDH     22
CONECT      OH2    2 C1   HH2 
CONECT      C1     4 OH2  C2   C8A  H1  
CONECT      C2     4 C1   OH1  C3   H2  
CONECT      OH1    2 C2   HH1 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C4A  H4  
CONECT      C4A    3 C4   C8A  C5  
CONECT      C8A    3 C1   C4A  C8  
CONECT      C8     3 C8A  C7   H8  
CONECT      C5     3 C4A  C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C8   C6   H7  
CONECT      HH2    1 OH2 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HH1    1 OH1 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
END
HET    NDH             22
HETSYN     NDH (1R,2S)-1,2-DIHYDRONAPHTHALENE-1,2-DIOL
HETNAM     NDH (1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE
FORMUL      NDH    C10 H10 O2

RESIDUE   NDL    101
CONECT      OXT    2 C46 HOXT 
CONECT      O2     1 C1  
CONECT      C1     3 O2   C7   N9  
CONECT      C7     3 C1   C8   C6  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C8   H3  
CONECT      C8     3 C7   C3   H8  
CONECT      N9     3 C1   C10  HN9 
CONECT      C10    4 N9   C12  C15  H10 
CONECT      C12    4 C10  C11 1H12 2H12 
CONECT      C11    4 C12  C14 1H11 2H11 
CONECT      C14    4 C11  C13 1H14 2H14 
CONECT      C13    4 C14 1H13 2H13 3H13 
CONECT      C15    3 C10  O16  N17 
CONECT      O16    1 C15 
CONECT      N17    3 C15  C18 HN17 
CONECT      C18    4 N17  C24  C19  H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  N23 1H22 2H22 
CONECT      N23    3 C22 1H23 2H23 
CONECT      C24    3 C18  N26  O25 
CONECT      O25    1 C24 
CONECT      N26    3 C24  C27 HN26 
CONECT      C27    4 N26  C35  C28  H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  N31 1H30 2H30 
CONECT      N31    3 C30  C32 HN31 
CONECT      C32    3 N31  N33  N34 
CONECT      N33    3 C32 1H33 2H33 
CONECT      N34    2 C32 HN34 
CONECT      C35    3 C27  O36  N37 
CONECT      O36    1 C35 
CONECT      N37    3 C35  C38 HN37 
CONECT      C38    4 N37  C39  C46  H38 
CONECT      C46    3 OXT  C38  O47 
CONECT      O47    1 C46 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  N42 1H41 2H41 
CONECT      N42    3 C41  C43 HN42 
CONECT      C43    3 N42  N45  N44 
CONECT      N44    2 C43 HN44 
CONECT      N45    3 C43 1H45 2H45 
CONECT     HOXT    1 OXT 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H8     1 C8  
CONECT      HN9    1 N9  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     HN17    1 N17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT     HN26    1 N26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     HN31    1 N31 
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
CONECT     HN34    1 N34 
CONECT     HN37    1 N37 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     HN42    1 N42 
CONECT     HN44    1 N44 
CONECT     1H45    1 N45 
CONECT     2H45    1 N45 
END
HET    NDL            101
HETNAM     NDL N-BENZOYL-L-NORLEUCYL-L-LYSYL-L-ARGINYL-L-ARGININE
FORMUL      NDL    C31 H53 N11 O6

RESIDUE   NDM     24
CONECT      CN9    4 N9  1HN9 2HN9 3HN9 
CONECT      N9     3 CN9  C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   C6  1HN1 
CONECT      C6     3 N1   O6   C5  
CONECT      O6     1 C6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     3 C5   CN7  C8  
CONECT      CN7    4 N7  1HN7 2HN7 3HN7 
CONECT      C8     4 N9   N7  1HC8 2HC8 
CONECT     1HN9    1 CN9 
CONECT     2HN9    1 CN9 
CONECT     3HN9    1 CN9 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN1    1 N1  
CONECT     1HN7    1 CN7 
CONECT     2HN7    1 CN7 
CONECT     3HN7    1 CN7 
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
END
HET    NDM             24
HETNAM     NDM 7,9-DIMETHYLGUANINE
FORMUL      NDM    C7 H11 N5 O1 1+

RESIDUE   NDO     75
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AP2* 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AO6  AN1  
CONECT     AO6     2AC6  AHO6 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
CONECT     AP2*    4AO2* AOP1 AOP2 AOP3 
CONECT     AOP1    1AP2* 
CONECT     AOP2    2AP2* 2HOP 
CONECT     AOP3    2AP2* 3HOP 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AHO6    1AO6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
xxCONECT     2HOP    1AOP2 
xxCONECT     3HOP    1AOP3 
END
HET    NDO             75
HETNAM     NDO NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-
HETNAM   2 NDO DINUCLEOTIDE PHOSPHATE
FORMUL      NDO    C21 H27 N6 O18 P3

RESIDUE   NDP     78
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AP2* 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     4NC2  NC7  NC4  NH3  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     4NC3  NC5  NH41 NH42 
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
CONECT     AP2*    4AO2* AOP1 AOP2 AOP3 
CONECT     AOP1    1AP2* 
CONECT     AOP2    2AP2* 2HOP 
CONECT     AOP3    2AP2* 3HOP 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH3     1NC3  
CONECT     NH41    1NC4  
CONECT     NH42    1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
xxCONECT     2HOP    1AOP2 
xxCONECT     3HOP    1AOP3 
END
HET    NDP             78
HETNAM     NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
HETNAM   2 NDP PHOSPHATE
FORMUL      NDP    C21 H30 N7 O17 P3

RESIDUE   NDR     44
CONECT      O22    1 C21 
CONECT      C21    3 O22  C20  C19 
CONECT      C20    4 C21  C18 1H20 2H20 
CONECT      C19    3 C21  C17  H19 
CONECT      C17    3 C19  C15  C14 
CONECT      C15    4 C17  C9  1H15 2H15 
CONECT      C14    3 C17  C18  C8  
CONECT      C18    4 C20  C14 1H18 2H18 
CONECT      C8     3 C14  C3   C13 
CONECT      C3     3 C8   C9   C1  
CONECT      C9     4 C15  C3  1H9  2H9  
CONECT      C13    4 C8   C6  1H13 2H13 
CONECT      C6     4 C13  C2  1H6  2H6  
CONECT      C2     4 C6   C1   C7   C5  
CONECT      C1     3 C3   C2   C4  
CONECT      C7     4 C2  1H7  2H7  3H7  
CONECT      C5     4 C2   O12  C10  C11 
CONECT      O12    2 C5   H12 
CONECT      C10    4 C5   C4  1H10 2H10 
CONECT      C4     4 C1   C10 1H4  2H4  
CONECT      C11    2 C5   C16 
CONECT      C16    2 C11  H16 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 O12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
END
HET    NDR             44
HETNAM     NDR NORETHINDRONE
FORMUL      NDR    C20 H22 O2

RESIDUE   NDS     12
CONECT      O3     1 S1  
CONECT      S1     4 O3   C4   O1   O2  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      C4     2 S1   C3  
CONECT      C3     2 C4   C2  
CONECT      C2     2 C3   N1  
CONECT      N1     4 C2   C5   C1   C7  
CONECT      C1     1 N1  
CONECT      C7     1 N1  
CONECT      C5     2 N1   C6  
CONECT      C6     1 C5  
END
HET    NDS             12
HETNAM     NDS ETHYL DIMETHYL AMMONIO PROPANE SULFONATE
FORMUL      NDS    C7 N1 O3 S1

RESIDUE   NDT     34
CONECT      C1     3 C2   C4   C8  
CONECT      C4     3 C1   C5   B1  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C1   C7   H8  
CONECT      C2     3 C1   N1   H2  
CONECT      N1     2 C2   N2  
CONECT      N2     3 N1   B1   S1  
CONECT      B1     3 C4   N2   O1  
CONECT      O1     2 B1   HO1 
CONECT      S1     4 N2   O2   O3   C15 
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      C15    3 S1   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    4 C18 1H21 2H21 3H21 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    NDT             34
HETNAM     NDT 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-
HETNAM   2 NDT 1-OL
FORMUL      NDT    C14 H13 N2 O3 B1 S1

RESIDUE   NE1     23
CONECT     CL18    1 C10 
CONECT      C10    3CL18  C11  C9  
CONECT      C9     3 C10 CL17  C8  
CONECT     CL17    1 C9  
CONECT      C8     3 C9   C7  CL16 
CONECT     CL16    1 C8  
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C7   H12 
CONECT      C7     3 C8   C12  C4  
CONECT      C4     3 C7   C5   C3  
CONECT      C3     3 C4   H3   C2  
CONECT      C2     3 C3   C1  CL14 
CONECT     CL14    1 C2  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1  CL13 
CONECT     CL13    1 C6  
CONECT      C1     3 C2   C6   O15 
CONECT      O15    2 C1  HO15 
CONECT     HO15    1 O15 
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
END
HET    NE1             23
HETNAM     NE1 2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL
FORMUL      NE1    C12 H5 O1 CL5

RESIDUE   NE2     23
CONECT     CL17    1 C9  
CONECT      C9     3CL17  C8   C10 
CONECT      C8     3 C9   C7   H8  
CONECT      C10    3 C9  CL16  C11 
CONECT     CL16    1 C10 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  C7   H12 
CONECT      C7     3 C8   C12  C3  
CONECT      C3     3 C7   C4   C2  
CONECT      C2     3 C3   H2   C1  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6  CL14 
CONECT     CL14    1 C5  
CONECT      C6     3 C5   O15  C1  
CONECT      O15    2 C6  HO15 
CONECT      C1     3 C2   C6  CL13 
CONECT     CL13    1 C1  
CONECT     HO15    1 O15 
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
END
HET    NE2             23
HETNAM     NE2 3,3',4',5-TETRACHLOROBIPHENYL-4-OL
FORMUL      NE2    C12 H6 O1 CL4

RESIDUE   NE8     38
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C14    4 C15  C5  1H14 2H14 
CONECT      C5     3 C14  C6   C4  
CONECT      C4     3 C5   C3   N10 
CONECT      N10    2 C4   C9  
CONECT      C9     3 N10  N23  N8  
CONECT      N23    3 C9  1H23 2H23 
CONECT      N8     3 C9   C7   HN8 
CONECT      C7     3 N8   O22  C3  
CONECT      O22    1 C7  
CONECT      C3     3 C4   C7   C2  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   N11  C6  
CONECT      N11    3 C1   C12  H11 
CONECT      C12    3 N11  N13  H12 
CONECT      N13    2 C12  C6  
CONECT      C6     3 C5   C1   N13 
CONECT      C16    3 C15  C21  C17 
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     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT      HN8    1 N8  
CONECT      H2     1 C2  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
END
HET    NE8             38
HETNAM     NE8 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-
HETNAM   2 NE8 G]QUINAZOLIN-8-ONE
FORMUL      NE8    C17 H15 N5 O1

RESIDUE   NEA     40
CONECT      N      3 CB  1HN  2HN  
CONECT      CB     4 N    CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   C5* 
CONECT      C5*    4 SD   C4* 1H5* 2H5* 
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* 2HO* 
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    NEA             40
HETNAM     NEA 5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE
FORMUL      NEA    C12 H18 N6 O3 S1

RESIDUE   NEB     26
CONECT      C1     4 N1   C2   C6   H1  
CONECT      N1     4 C1  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   N3   C4   H3  
CONECT      N3     3 C3  1H3  2H3  
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 C1   C5   O6   H6  
CONECT      O6     2 C6   HO6 
CONECT      H1     1 C1  
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     3H1     1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H3     1 N3  
CONECT     2H3     1 N3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT      H6     1 C6  
CONECT      HO6    1 O6  
END
HET    NEB             26
HETNAM     NEB 2-DEOXY-D-STREPTAMINE
FORMUL      NEB    C6 H15 N2 O3 1+

RESIDUE   NEC     38
CONECT      C5*    3 C4*  O5*  N5* 
CONECT      O5*    1 C5* 
CONECT      N5*    3 C5*  C51  HN5 
CONECT      C51    4 N5*  C52 1H51 2H51 
CONECT      C52    4 C51 1H52 2H52 3H52 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      HN5    1 N5* 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    NEC             38
HETNAM     NEC N-ETHYL-5'-CARBOXAMIDO ADENOSINE
FORMUL      NEC    C12 H16 N6 O4

RESIDUE   NED     28
CONECT      C1     4 C2   O5   H1   O1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   N2   C3   H2  
CONECT      N2     4 C2  1H2  2H2  3H2  
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   N6  1H6  2H6  
CONECT      N6     4 C6  1HN6 2HN6 3H6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     3H2     1 N2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     3H6     1 N6  
CONECT      HO1    1 O1  
END
HET    NED             28
HETNAM     NED 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE
FORMUL      NED    C6 H16 N2 O4 2+

RESIDUE   NEH      9
CONECT      N      2 H    CA  
CONECT      CA     4 N   2HA  3HA   CB  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      H      1 N   
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
END
HET    NEH              9
HETNAM     NEH ETHANAMINE
FORMUL      NEH    C2 H6 N1

RESIDUE   NEI     38
CONECT      C52    4 C51 1H52 2H52 3H52 
CONECT      C51    4 C52  N5* 1H51 2H51 
CONECT      N5*    3 C51  C5* HN5* 
CONECT      C5*    3 N5*  C4*  O5* 
CONECT      O5*    1 C5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* HO3* 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* HO2* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   C4  
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  1HN6 2HN6 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     HN5*    1 N5* 
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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    NEI             38
HETSYN     NEI (2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL
HETSYN   2 NEI -3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE
HETNAM     NEI 2-IODO-(5'-N-ETHYL)CARBOXAMIDO ADENOSINE
FORMUL      NEI    C12 H15 N6 O4 I1

RESIDUE   NEM     23
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  1HB  2HB  
CONECT      CG     3 CB   ND1  CD2 
CONECT      ND1    2 CG   CE1 
CONECT      CD2    3 CG   NE2  HD2 
CONECT      CE1    3 ND1  NE2  HE1 
CONECT      NE2    3 CD2  CE1  CM  
CONECT      CM     4 NE2 1HM  2HM  3HM  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
xxCONECT      HXT    1 OXT 
END
HET    NEM             23
HETNAM     NEM NE2-METHYLATED HISTIDINE
FORMUL      NEM    C7 H11 N3 O2

RESIDUE   NEN     18
CONECT      O1     1 C2  
CONECT      N1     3 C2   C3   C5  
CONECT      C1     4 C2   C4  1H1  2H1  
CONECT      O2     1 C3  
CONECT      C2     3 O1   N1   C1  
CONECT      C3     3 N1   O2   C4  
CONECT      C4     4 C1   C3  1H4  2H4  
CONECT      C5     4 N1   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    NEN             18
HETNAM     NEN 1-ETHYL-PYRROLIDINE-2,5-DIONE
FORMUL      NEN    C6 H9 N1 O2

RESIDUE   NEO     29
CONECT      N2     3 C1   C3   HN2 
CONECT      C1     3 N2   C10  O11 
CONECT      C10    3 C1   N9   C5  
CONECT      N9     2 C10  C8  
CONECT      C8     3 N9   C7   C16 
CONECT      C7     3 C8   N6   H7  
CONECT      N6     2 C7   C5  
CONECT      C5     3 C10  N6   N4  
CONECT      N4     2 C5   C3  
CONECT      C3     3 N2   N4   N13 
CONECT      N13    3 C3  1H13 2H13 
CONECT      C16    4 C8   O21  H16  C26 
CONECT      O21    2 C16  H21 
CONECT      C26    4 C16  O22  C28  H26 
CONECT      O22    2 C26  H22 
CONECT      C28    4 C26  O24 1H28 2H28 
CONECT      O24    2 C28  H24 
CONECT      O11    1 C1  
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
CONECT      H16    1 C16 
CONECT      H21    1 O21 
CONECT      H26    1 C26 
CONECT      H22    1 O22 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H24    1 O24 
END
HET    NEO             29
HETNAM     NEO NEOPTERIN
FORMUL      NEO    C9 H11 N5 O4

RESIDUE   NEP     25
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  1HB  2HB  
CONECT      CG     3 CB   ND1  CD2 
CONECT      ND1    2 CG   CE1 
CONECT      CD2    3 CG   NE2  HD2 
CONECT      CE1    3 ND1  NE2  HE1 
CONECT      NE2    3 CD2  CE1  P   
CONECT      P      4 NE2  O1P  O2P  O3P 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O3P    1 P   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
xxCONECT     1HOP    1 O1P 
xxCONECT     2HOP    1 O2P 
xxCONECT      HXT    1 OXT 
END
HET    NEP             25
HETNAM     NEP N1-PHOSPHONOHISTIDINE
FORMUL      NEP    C6 H10 N3 O5 P1

RESIDUE   NEQ     16
CONECT      N1     3 C1   C4   C5  
CONECT      O1     1 C1  
CONECT      O2     1 C4  
CONECT      C1     3 N1   O1   C2  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 N1   O2   C3  
CONECT      C5     4 N1   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    NEQ             16
HETNAM     NEQ N-ETHYLMALEIMIDE
FORMUL      NEQ    C6 H7 N1 O2

RESIDUE   NER     72
CONECT      O1     2 C1   HO1 
CONECT      C1     3 O1   C2   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      O2     1 C1  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO1    1 O1  
END
HET    NER             72
HETSYN     NER CIS-15-TETRACOSENOIC ACID
HETNAM     NER (15E)-TETRACOS-15-ENOIC ACID
FORMUL      NER    C24 H46 O2

RESIDUE   NES     29
CONECT      N4     3 C7   C3   HN4 
CONECT      C7     4 N4   C8  1HC7 2HC7 
CONECT      C8     4 C7   S   1HC8 2HC8 
CONECT      S      4 C8   O1S  O2S  O3S 
CONECT      O1S    2 S    HXT 
CONECT      O2S    1 S   
CONECT      O3S    1 S   
CONECT      O1     2 C2   HO1 
CONECT      C2     4 O1   C3  1HC2 2HC2 
CONECT      C3     4 N4   C2   C4   C6  
CONECT      C4     4 C3   O5  1HC4 2HC4 
CONECT      O5     2 C4   HO5 
CONECT      C6     4 C3   O7  1HC6 2HC6 
CONECT      O7     2 C6   HO7 
CONECT      HO7    1 O7  
CONECT      HO5    1 O5  
CONECT      HO1    1 O1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HN4    1 N4  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT      HXT    1 O1S 
END
HET    NES             29
HETNAM     NES 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-
HETNAM   2 NES ETHANESULFONIC ACID
FORMUL      NES    C6 H15 N1 O6 S1

RESIDUE   NET     29
CONECT      N1     4 C1   C3   C5   C7  
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C3     4 N1   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 N1   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 N1   C8  1H7  2H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    NET             29
HETNAM     NET TETRAETHYLAMMONIUM ION
FORMUL      NET    C8 H20 N1 1+

RESIDUE   NEV     34
CONECT      N1     2 C2   C11 
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C4A  C12 
CONECT      C4A    3 C4   N5   C11 
CONECT      N5     3 C4A  C6   HN5 
CONECT      C6     3 N5   C6A  O13 
CONECT      C6A    3 C6   C7   C10 
CONECT      C7     3 C6A  C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   N10  H9  
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 C4  1H12 2H12 3H12 
CONECT      O13    1 C6  
CONECT      C14    4 N11  C15  C16  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C14  C15 1H16 2H16 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN5    1 N5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
END
HET    NEV             34
HETNAM     NEV NEVIRAPINE
FORMUL      NEV    C15 H14 N4 O1

RESIDUE   NEW     24
CONECT      O2     2 HO2  C9  
CONECT      C9     3 O2   C8   C10 
CONECT      C8     3 C9  CL2   C7  
CONECT     CL2     1 C8  
CONECT      C10    3 C9   C11 CL4  
CONECT     CL4     1 C10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C7   C3  
CONECT      C7     3 C8   C12  H7  
CONECT      C3     3 C12  C4   C2  
CONECT      C2     3 C3   C1   H2  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4  CL5   C6  
CONECT     CL5     1 C5  
CONECT      C6     3 C5   O1   C1  
CONECT      O1     2 C6   HO1 
CONECT      C1     3 C2   C6  CL1  
CONECT     CL1     1 C1  
CONECT      HO2    1 O2  
CONECT      H7     1 C7  
CONECT      H11    1 C11 
CONECT      H4     1 C4  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
END
HET    NEW             24
HETNAM     NEW 3,3',5,5'-TETRACHLOROBIPHENYL-4,4'-DIOL
FORMUL      NEW    C12 H6 O2 CL4

RESIDUE   NEX    100
CONECT      C1     4 C6   C16  C17  C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C18  O4  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     2 C6   C8  
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  C20  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C35  H15 
CONECT      C16    4 C1  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C5   HO4 
CONECT      C21    4 C22  C26  C36  C37 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  O23  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  O24  C26  C38 
CONECT      C26    4 C21  C25  C27  O24 
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 1H36 2H36 3H36 
CONECT      C37    4 C21 1H37 2H37 3H37 
CONECT      C38    4 C25 1H38 2H38 3H38 
CONECT      C39    4 C29 1H39 2H39 3H39 
CONECT      C40    4 C33 1H40 2H40 3H40 
CONECT      O23    2 C23  H1  
CONECT      O24    2 C25  C26 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H23    1 C23 
CONECT      H1     1 O23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H8     1 C8  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HO4    1 O4  
END
HET    NEX            100
HETSYN     NEX (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,
HETSYN   2 NEX 5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL, 9'-
HETSYN   3 NEX CIS-NEOXANTHIN
HETNAM     NEX (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,
HETNAM   2 NEX 6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-
HETNAM   3 NEX 1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,
HETNAM   4 NEX 15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-
HETNAM   5 NEX DIOL
FORMUL      NEX    C40 H56 O4

RESIDUE   NEZ     41
CONECT      C14    4 C5  1H14 2H14  C15 
CONECT      C5     3 C14  C6   C4  
CONECT      C4     3 C5   N10  C3  
CONECT      N10    2 C4   C9  
CONECT      C9     3 N10  N23  N8  
CONECT      N23    3 C9  1H23 2H23 
CONECT      N8     3 C9   C7   HN8 
CONECT      C7     3 N8   C3   O22 
CONECT      O22    1 C7  
CONECT      C3     3 C4   C7   C2  
CONECT      C2     3 C3   H2   C1  
CONECT      C1     3 C2   N11  C6  
CONECT      N11    3 C1   H11  C12 
CONECT      C12    3 N11  H12  N13 
CONECT      N13    2 C12  C6  
CONECT      C6     3 C5   C1   N13 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    3 C15  C17  C21 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C18  C20  C24 
CONECT      C24    4 C19 1H24 2H24 3H24 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C16  C20  H21 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT      H2     1 C2  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      HN8    1 N8  
END
HET    NEZ             41
HETNAM     NEZ 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-
HETNAM   2 NEZ IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      NEZ    C18 H17 N5 O1

RESIDUE   NF      69
CONECT     1O1     11C1  
CONECT     1C1     31O1  1N2  1C10 
CONECT     1N2     31C1  2C1  1C3  
CONECT     2C1     41N2  2H11 2H12 2C2  
CONECT     1C3     31N2  1O3  1C11 
CONECT     1O3     11C3  
CONECT     1C11    31C3  1C12 1C4  
CONECT     1C12    31C11 1C10 1C13 
CONECT     1C10    31C1  1C12 1C9  
CONECT     1C9     31C10 1C8  1H9  
CONECT     1C8     31C9  1C7  1H8  
CONECT     1C7     31C8  1C13 1H7  
CONECT     1C13    31C12 1C7  1C6  
CONECT     1C6     31C13 1C5  1H6  
CONECT     1C5     31C6  1C4  1H5  
CONECT     1C4     31C11 1C5  1H4  
CONECT     2C2     42C1  2N3  2H21 2H22 
CONECT     2N3     42C2  2C4  2H31 2H32 
CONECT     2C4     42N3  2C5  2H41 2H42 
CONECT     2C5     42C4  2C6  2H51 2H52 
CONECT     2C6     42C5  2N7  2H61 2H62 
CONECT     2N7     42C6  2C8  2H71 2H72 
CONECT     2C8     42N7  2H81 2H82 2C9  
CONECT     3O1     13C1  
CONECT     3C1     33O1  3N2  3C10 
CONECT     3N2     33C1  2C9  3C3  
CONECT     2C9     42C8  3N2  2H91 2H92 
CONECT     3C3     33N2  3O3  3C11 
CONECT     3O3     13C3  
CONECT     3C11    33C3  3C12 3C4  
CONECT     3C12    33C11 3C10 3C13 
CONECT     3C10    33C1  3C12 3C9  
CONECT     3C9     33C10 3C8  3H9  
CONECT     3C8     33C9  3C7  3H8  
CONECT     3C7     33C8  3C13 3H7  
CONECT     3C13    33C12 3C7  3C6  
CONECT     3C6     33C13 3C5  3H6  
CONECT     3C5     33C6  3C4  3H5  
CONECT     3C4     33C11 3C5  3H4  
CONECT     2H11    12C1  
CONECT     2H12    12C1  
CONECT     1H9     11C9  
CONECT     1H8     11C8  
CONECT     1H7     11C7  
CONECT     1H6     11C6  
CONECT     1H5     11C5  
CONECT     1H4     11C4  
CONECT     2H21    12C2  
CONECT     2H22    12C2  
CONECT     2H31    12N3  
CONECT     2H32    12N3  
CONECT     2H41    12C4  
CONECT     2H42    12C4  
CONECT     2H51    12C5  
CONECT     2H52    12C5  
CONECT     2H61    12C6  
CONECT     2H62    12C6  
CONECT     2H71    12N7  
CONECT     2H72    12N7  
CONECT     2H81    12C8  
CONECT     2H82    12C8  
CONECT     2H91    12C9  
CONECT     2H92    12C9  
CONECT     3H9     13C9  
CONECT     3H8     13C8  
CONECT     3H7     13C7  
CONECT     3H6     13C6  
CONECT     3H5     13C5  
CONECT     3H4     13C4  
END
HET    NF              69
HETSYN     NF  LU-79553
HETNAM     NF  N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE
FORMUL      NF     C31 H30 N4 O4 2+

RESIDUE   NF2     37
CONECT      F2     1 C2  
CONECT      C2     3 F2   C3   C1  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   F4  
CONECT      F4     1 C4  
CONECT      C1     3 C2   C6   C1* 
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C4   C6   CM  
CONECT      CM     4 C5  1HM  2HM  3HM  
CONECT      C1*    4 C1   O4*  C2*  H1* 
CONECT      O4*    2 C1*  C4* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C4*    4 O4*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O3P  O2P  O1P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     2HO*    1 O2* 
xxCONECT     2HOP    1 O2P 
CONECT      H3T    1 O3* 
xxCONECT     3HOP    1 O3P 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
END
HET    NF2             37
HETNAM     NF2 (1S)-1,4-ANHYDRO-1-(2,4-DIFLUORO-5-METHYLPHENYL)-5-O-
HETNAM   2 NF2 PHOSPHONO-D-RIBITOL
FORMUL      NF2    C12 H15 O7 F2 P1

RESIDUE   NFA     24
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    NXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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      NXT    3 C   1HXT 2HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT     1HXT    1 NXT 
CONECT     2HXT    1 NXT 
END
HET    NFA             24
HETNAM     NFA PHENYLALANINE AMIDE
FORMUL      NFA    C9 H12 N2 O1

RESIDUE   NFB     11
CONECT     NI      1 O4  
CONECT     FE      4 C3   O4   C2   C1  
CONECT      C3     3FE    H3   O3  
CONECT      C2     2FE    N2  
CONECT      O3     1 C3  
CONECT      N2     1 C2  
CONECT      O1     1 C1  
CONECT      C1     3FE    O1   H1  
CONECT      O4     2NI   FE   
CONECT      H3     1 C3  
CONECT      H1     1 C1  
END
HET    NFB             11
HETNAM     NFB NI-FE ACTIVE CENTER B-FORM
FORMUL      NFB    C3 H2 N1 O3 FE1 NI1

RESIDUE   NFC     12
CONECT     NI      1 O4  
CONECT     FE      4 C3   C2   C1   O4  
CONECT      C3     3FE    H3   O3  
CONECT      C2     2FE    N2  
CONECT      O3     1 C3  
CONECT      N2     1 C2  
CONECT      O1     1 C1  
CONECT      C1     3FE    O1   H1  
CONECT      O4     3NI   FE    O5  
CONECT      O5     1 O4  
CONECT      H3     1 C3  
CONECT      H1     1 C1  
END
HET    NFC             12
HETNAM     NFC NI-FE ACTIVE CENTER A-FORM
FORMUL      NFC    C3 H2 N1 O4 FE1 NI1

RESIDUE   NFE     10
CONECT     NI      1 S4  
CONECT     FE      4 S4   C1   C2   S3  
CONECT      C1     2FE    O1  
CONECT      C2     2FE    O2  
CONECT      S3     2FE    O3  
CONECT      S4     2NI   FE   
CONECT      O1     1 C1  
CONECT      O2     1 C2  
CONECT      O3     2 S3   HO3 
CONECT      HO3    1 O3  
END
HET    NFE             10
HETNAM     NFE NI-FE ACTIVE CENTER
FORMUL      NFE    C2 H1 O3 FE1 NI1 S2

RESIDUE   NFG     37
CONECT      C1     4 O1   C2   O5   H1  
CONECT      O1     2 C1   C11 
CONECT      C2     4 C1   F    C3   H2  
CONECT      F      1 C2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3  1H3O 
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4  1H4O 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  2H6  1H6  
CONECT      O6     2 C6   H6  
CONECT      O5     2 C1   C5  
CONECT      C11    3 O1   C12  C16 
CONECT      C12    3 C11  N1   C13 
CONECT      N1     3 C12  O11  O12 
CONECT      O11    1 N1  
CONECT      O12    1 N1  
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  N2   C15 
CONECT      N2     3 C14  O21  O22 
CONECT      O21    1 N2  
CONECT      O22    1 N2  
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  H16 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H3O    1 O3  
CONECT      H4     1 C4  
CONECT     1H4O    1 O4  
CONECT      H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT      H6     1 O6  
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    NFG             37
HETNAM     NFG 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-
HETNAM   2 NFG GLUCOPYRANOSIDE
FORMUL      NFG    C12 H13 N2 O9 F1

RESIDUE   NFL     29
CONECT      F3     1 C15 
CONECT      C15    4 F3   C9   F1   F2  
CONECT      F1     1 C15 
CONECT      F2     1 C15 
CONECT      C9     3 C15  C14  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  N2   C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C9   C13  H14 
CONECT      N2     3 C11  C1   HN2 
CONECT      C1     3 N2   N1   C2  
CONECT      N1     2 C1   C5  
CONECT      C2     3 C1   C6   C3  
CONECT      C6     3 C2   O8   O7  
CONECT      O8     2 C6   HO8 
CONECT      O7     1 C6  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 N1   C4   H5  
xxCONECT      HO8    1 O8  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN2    1 N2  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H10    1 C10 
END
HET    NFL             29
HETSYN     NFL 2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-
HETSYN   2 NFL CARBOXYLIC ACID
HETNAM     NFL 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID
FORMUL      NFL    C13 H9 N2 O2 F3

RESIDUE   NFN     50
CONECT      O1     2 C2   C17 
CONECT      C4     3 C3   H4   C10 
CONECT      C3     3 C4   C2   H3  
CONECT      C10    3 C4   C5   C9  
CONECT      C2     3 O1   C3   C1  
CONECT      C9     3 C10  C8   C1  
CONECT      C1     3 C2   C9   C11 
CONECT      C5     3 C10  H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C9   C7   H8  
CONECT      O3     1 C14 
CONECT      C14    3 O3   C12  N2  
CONECT      N2     3 C14  C13  C16 
CONECT      C16    4 N2   C15  H16  C21 
CONECT      C21    3 C16  O4   O5  
CONECT      O4     1 C21 
CONECT      O5     1 C21 
CONECT      C15    4 C16  S1   C19  C20 
CONECT      C19    4 C15 1H19 2H19 3H19 
CONECT      C20    4 C15 1H20 2H20 3H20 
CONECT      S1     2 C15  C13 
CONECT      C13    4 N2   S1   C12  H13 
CONECT      C12    4 C14  C13  N1   H12 
CONECT      N1     3 C12  HN1  C11 
CONECT      C11    3 C1   N1   O2  
CONECT      O2     1 C11 
CONECT      C17    4 O1  1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      HN1    1 N1  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
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      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H16    1 C16 
END
HET    NFN             50
HETNAM     NFN 6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-
HETNAM   2 NFN DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-
HETNAM   3 NFN CARBOXYLATE
FORMUL      NFN    C21 H21 N2 O5 S1

RESIDUE   NFO     11
CONECT     NI      1 O4  
CONECT     FE      4 C2   C3   C1   O4  
CONECT      C3     3FE    O3   H3  
CONECT      C2     2FE    N2  
CONECT      O3     1 C3  
CONECT      N2     1 C2  
CONECT      O1     1 C1  
CONECT      C1     3FE    O1   H1  
CONECT      O4     2NI   FE   
CONECT      H3     1 C3  
CONECT      H1     1 C1  
END
HET    NFO             11
HETNAM     NFO NI-FE OXIDIZED ACTIVE CENTER
FORMUL      NFO    C3 H2 N1 O3 FE1 NI1

RESIDUE   NFP     29
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   N    H3  
CONECT      N      3 C3  1HN  2HN  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C1' 1H5  2H5  
CONECT      C1'    3 C5   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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    NFP             29
HETNAM     NFP 3-AMINO-5-PHENYLPENTANE
FORMUL      NFP    C11 H17 N1

RESIDUE   NFR     10
CONECT     NI      1FE   
CONECT     FE      4NI    C2   C3   C1  
CONECT      C3     3FE    O3   H3  
CONECT      C2     2FE    N2  
CONECT      O3     1 C3  
CONECT      N2     1 C2  
CONECT      O1     1 C1  
CONECT      C1     3FE    O1   H1  
CONECT      H3     1 C3  
CONECT      H1     1 C1  
END
HET    NFR             10
HETNAM     NFR NI-FE REDUCED ACTIVE CENTER
FORMUL      NFR    C3 H2 N1 O2 FE1 NI1

RESIDUE   NFS     10
CONECT     NI1     3 S2   S3   S5  
CONECT     FE1     2 S1   S2  
CONECT     FE2     3 S1   S4   S5  
CONECT     FE3     3 S3   S4   S5  
CONECT     FE4     3 S1   S3   S4  
CONECT      S1     3FE1  FE2  FE4  
CONECT      S2     2NI1  FE1  
CONECT      S3     3NI1  FE3  FE4  
CONECT      S4     3FE2  FE3  FE4  
CONECT      S5     3NI1  FE2  FE3  
END
HET    NFS             10
HETNAM     NFS FE(4)-NI(1)-S(5) CLUSTER
FORMUL      NFS    FE4 NI1 S5

RESIDUE   NFT     62
CONECT      C46    3 C09  C47  C52 
CONECT      C08    3 C07  C09  H08 
CONECT      C09    3 C46  C08  C10 
CONECT      C10    3 C09  C11  H10 
CONECT      C11    3 C10  C06  H11 
CONECT      C07    3 C08  C06  H07 
CONECT      C06    3 C11  C07  C15 
CONECT      C15    4 C06  C16  N24  H15 
CONECT      C16    4 C15  F35  F37  F36 
CONECT      F35    1 C16 
CONECT      F36    1 C16 
CONECT      F37    1 C16 
CONECT      N26    3 C41  C22 HN26 
CONECT      C41    4 N26  C44 1H41 2H41 
CONECT      N24    3 C15  C17 HN24 
CONECT      C17    4 N24  C22  C18  H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20  C21  H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19 1H21 2H21 3H21 
CONECT      C22    3 N26  C17  O23 
CONECT      O23    1 C22 
CONECT      C47    3 C46  C48  H47 
CONECT      C48    3 C47  C50  H48 
CONECT      C50    3 C48  C51  S60 
CONECT      C51    3 C50  C52  H51 
CONECT      C52    3 C46  C51  H52 
CONECT      S60    4 C50  O62  O61  N63 
CONECT      N63    3 S60 1H63 2H63 
CONECT      O61    1 S60 
CONECT      O62    1 S60 
CONECT      C44    4 C41  N45 1H44 2H44 
CONECT      N45    3 C44 1H45 2H45 
CONECT      H08    1 C08 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H07    1 C07 
CONECT      H15    1 C15 
CONECT     HN26    1 N26 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     HN24    1 N24 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
CONECT      H51    1 C51 
CONECT      H52    1 C52 
CONECT     1H63    1 N63 
CONECT     2H63    1 N63 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 N45 
CONECT     2H45    1 N45 
END
HET    NFT             62
HETNAM     NFT N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)
HETNAM   2 NFT BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE
FORMUL      NFT    C22 H29 N4 O3 F3 S1

RESIDUE   NFZ     20
CONECT      O4     1 C6  
CONECT      C6     3 O4   N4   N3  
CONECT      N4     3 C6  1HN4 2HN4 
CONECT      N3     3 C6   N2   HN3 
CONECT      N2     2 N3   C5  
CONECT      C5     3 N2   C3   H5  
CONECT      C3     3 C5   C4   O3  
CONECT      C4     3 C3   C2   H4  
CONECT      C2     3 C4   C1   H2  
CONECT      O3     2 C3   C1  
CONECT      C1     3 C2   O3   N1  
CONECT      N1     3 C1   O1   O2  
CONECT      O1     1 N1  
CONECT      O2     1 N1  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
END
HET    NFZ             20
HETSYN     NFZ 5-NITRO-2-FURALDEHYDE SEMICARBAZONE
HETNAM     NFZ NITROFURAZONE
FORMUL      NFZ    C6 H6 N4 O4

RESIDUE   NG1     35
CONECT      P1     4 O1   OP1  OP2  OP3 
CONECT      OP1    2 P1   HP1 
CONECT      OP2    2 P1   HP2 
CONECT      OP3    1 P1  
CONECT      C1     4 O5   C2   O1   H1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      C7     3 C8   O7   N2  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      N2     3 C2   C7   HN2 
CONECT      O1     2 P1   C1  
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     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN2    1 N2  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H1     1 C1  
xxCONECT      HP1    1 OP1 
xxCONECT      HP2    1 OP2 
END
HET    NG1             35
HETNAM     NG1 N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE
FORMUL      NG1    C8 H16 N1 O9 P1

RESIDUE   NG6     34
CONECT      C1     4 C2   O5   O1   H1  
CONECT      C2     4 C1   C3   N    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  1H6  2H6  
CONECT      C7     3 C8   N    O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      N      3 C2   C7   HN  
CONECT      O1     2 C1   HO1 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   S   
CONECT      O7     1 C7  
CONECT      S      4 O6   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HN     1 N   
CONECT     3HOS    1 O3S 
END
HET    NG6             34
HETNAM     NG6 N-ACETYL-D-GALACTOSAMINE 6-SULFATE
FORMUL      NG6    C8 H15 N1 O9 S1

RESIDUE   NGA     30
CONECT      C1     4 C2   O5   H1   O1  
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  1H6  2H6  
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
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   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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN2    1 N2  
CONECT      HO1    1 O1  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
END
HET    NGA             30
HETNAM     NGA N-ACETYL-D-GALACTOSAMINE
FORMUL      NGA    C8 H15 N1 O6

RESIDUE   NGD     73
CONECT      O6A    1 C6A 
CONECT      C6A    3 O6A  N1A  C5A 
CONECT      C5A    3 C6A  N7A  C4A 
CONECT      N7A    2 C5A  C8A 
CONECT      C8A    3 N7A  N9A  H8A 
CONECT      N9A    3 C8A  C4A  C1* 
CONECT      C4A    3 C5A  N9A  N3A 
CONECT      N3A    2 C4A  C2A 
CONECT      C2A    3 N3A  N1A  N2A 
CONECT      N2A    3 C2A 1H2A 2H2A 
CONECT      N1A    3 C6A  C2A HN1A 
CONECT      C1*    4 N9A  O4*  C2*  H1* 
CONECT      O4*    2 C1*  C4* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2*  HO2 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  HO3 
CONECT      C4*    4 O4*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5  2H5  
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O3   O2A  O1A 
CONECT      O1A    2 PA  HO1A 
CONECT      O2A    1 PA  
CONECT      O3     2 PA   PB  
CONECT      PB     4 O3  RO5*  O1B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  HO2B 
CONECT     RO5*    2 PB  RC5* 
CONECT     RC5*    4RO5* RC4* 1H5* 2H5* 
CONECT     RC4*    4RC5* RO4* RC3* HC4* 
CONECT     RC3*    4RC4* RO3* RC2* HC3* 
CONECT     RO3*    2RC3* HO3* 
CONECT     RC2*    4RC3* RO2* RC1* HC2* 
CONECT     RO2*    2RC2* HO2* 
CONECT     RO4*    2RC4* RC1* 
CONECT     RC1*    4RC2* RO4*  N1  HC1* 
CONECT      N1     3RC1*  C6   C2  
CONECT      C6     3 N1   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C4   C2   C7  
CONECT      C7     3 C3   N7   O7  
CONECT      N7     3 C7  1HN7 2HN7 
CONECT      O7     1 C7  
CONECT      H8A    1 C8A 
CONECT     1H2A    1 N2A 
CONECT     2H2A    1 N2A 
CONECT     HN1A    1 N1A 
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     1H5     1 C5* 
CONECT     2H5     1 C5* 
CONECT     HO1A    1 O1A 
CONECT     HO2B    1 O2B 
CONECT     1H5*    1RC5* 
CONECT     2H5*    1RC5* 
CONECT     HC4*    1RC4* 
CONECT     HC3*    1RC3* 
CONECT     HO3*    1RO3* 
CONECT     HC2*    1RC2* 
CONECT     HO2*    1RO2* 
CONECT     HC1*    1RC1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
END
HET    NGD             73
HETSYN     NGD NICOTINAMIDE GUANINE DINUCLEOTIDE
HETNAM     NGD 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{
HETNAM   2 NGD [(2R,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-
HETNAM   3 NGD 9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}
HETNAM   4 NGD (HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}
HETNAM   5 NGD METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]PYRIDINIUM
FORMUL      NGD    C21 H28 N7 O15 P2 1+

RESIDUE   NGH     41
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   O1   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   S1  
CONECT      O1     2 C3   C7  
CONECT      C7     4 O1  1H7  2H7  3H7  
CONECT      S1     4 C6   O2   O3   N   
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      N      3 S1   C9   C10 
CONECT      C9     4 N    C12 1H9  2H9  
CONECT      C10    4 N    C11 1H10 2H10 
CONECT      C11    3 C10  O5   N1  
CONECT      N1     3 C11  O4   HN1 
CONECT      O4     2 N1   HO4 
CONECT      O5     1 C11 
CONECT      C12    4 C9   C13  C14  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN1    1 N1  
CONECT      HO4    1 O4  
END
HET    NGH             41
HETNAM     NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL
HETNAM   2 NGH HYDROXAMIC ACID
FORMUL      NGH    C13 H20 N2 O5 S1

RESIDUE   NGK     34
CONECT      C1     4 O1   C2   O5   H1  
CONECT      C2     4 C1   N    C3   H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      C7     3 O7   C8   N   
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
CONECT      N      3 C2   C7   H   
CONECT      O1     2 C1   HA  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   S   
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      O7     1 C7  
CONECT      S      4 O4   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    2 S    H2S 
CONECT      O3S    1 S   
CONECT      H1     1 C1  
CONECT      HA     1 O1  
CONECT      H2     1 C2  
CONECT      H      1 N   
CONECT      H3     1 C3  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      HB     1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H2S    1 O2S 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    NGK             34
HETNAM     NGK 2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D-
HETNAM   2 NGK GALACTOPYRANOSE
FORMUL      NGK    C8 H15 N1 O9 S1

RESIDUE   NGL     34
CONECT      C1     4 C2   O5   O1   H1  
CONECT      C2     4 C1   C3   N    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  1H6  2H6  
CONECT      C7     3 C8   N    O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      N      3 C2   C7   HN  
CONECT      O1     2 C1   HO1 
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      S      4 O4   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
CONECT      HN     1 N   
CONECT     3HOS    1 O3S 
END
HET    NGL             34
HETNAM     NGL ACETYLGALACTOSAMINE-4-SULFATE
FORMUL      NGL    C8 H15 N1 O9 S1

RESIDUE   NGM    105
CONECT      C1     3 C2   C16  O1  
CONECT      C2     3 C1   C3   C34 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C17  O4  
CONECT      C5     3 C17  C18  O5  
CONECT      C6     3 C18  C19  O6  
CONECT      C7     4 C8   C19  O7   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  O9   C13 
CONECT      C10    4 C9   C14  C20  H10 
CONECT      C11    3 C20  C21  H11 
CONECT      C12    3 C16  C21  O12 
CONECT      C13    4 C9  1H13 2H13 3H13 
CONECT      C14    3 C10  O10  O14 
CONECT      C15    4 O10 1H15 2H15 3H15 
CONECT      C16    3 C1   C12  C17 
CONECT      C17    3 C4   C5   C16 
CONECT      C18    3 C5   C6   C21 
CONECT      C19    3 C6   C7   C20 
CONECT      C20    3 C10  C11  C19 
CONECT      C21    3 C11  C12  C18 
CONECT      C22    4 C34 1H22 2H22 3H22 
CONECT      C23    4 N1  1H23 2H23 3H23 
CONECT      C24    4 N1  1H24 2H24 3H24 
CONECT      C25    4 C5* 1H25 2H25 3H25 
CONECT      C26    4 O4* 1H26 2H26 3H26 
CONECT      C27    4 O3* 1H27 2H27 3H27 
CONECT      C28    4 C3* 1H28 2H28 3H28 
CONECT      C29    4 O2* 1H29 2H29 3H29 
CONECT      C30    4 C31  O1   O2   H30 
CONECT      C31    4 C30  C32  O15  H31 
CONECT      C32    4 C31  C33  N1   H32 
CONECT      C33    4 C32  C34  O16  H33 
CONECT      C34    4 C2   C22  C33  O2  
CONECT      C1*    4 C2*  O7   O1*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      C3*    4 C28  C2*  C4*  O3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 C25  C4*  O1*  H5* 
CONECT      N1     3 C23  C24  C32 
CONECT      O1     2 C1   C30 
CONECT      O2     2 C30  C34 
CONECT      O4     2 C4   HO4 
CONECT      O5     1 C5  
CONECT      O6     2 C6   HO6 
CONECT      O7     2 C7   C1* 
CONECT      O9     2 C9   HO9 
CONECT      O10    2 C14  C15 
CONECT      O14    1 C14 
CONECT      O12    1 C12 
CONECT      O15    2 C31  H15 
CONECT      O16    2 C33  H16 
CONECT      O1*    2 C1*  C5* 
CONECT      O2*    2 C29  C2* 
CONECT      O3*    2 C27  C3* 
CONECT      O4*    2 C26  C4* 
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT      HO9    1 O9  
CONECT      H15    1 O15 
CONECT      H16    1 O16 
END
HET    NGM            105
HETNAM     NGM NOGALAMYCIN
FORMUL      NGM    C39 H49 N1 O16

RESIDUE   NGO     28
CONECT      C1     4 C2   O1   O5   HC1 
CONECT      C2     4 C1   N2   C3   HC2 
CONECT      C3     4 C2   O3   C4   HC3 
CONECT      C4     4 C3   O4   C5   HC4 
CONECT      C5     4 C4   O5   C6   HC5 
CONECT      C6     4 C5   O6  1HC6 2HC6 
CONECT      C7     3 N2   O1   C8  
CONECT      C8     4 C7  1HC8 2HC8 3HC8 
CONECT      N2     3 C2   C7   HN  
CONECT      O1     2 C1   C7  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT      HC4    1 C4  
CONECT      HO4    1 O4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HO6    1 O6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT      HN     1 N2  
END
HET    NGO             28
HETSYN     NGO N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE
HETNAM     NGO 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-
HETNAM   2 NGO GLUCOPYRANOSO)[2,1-D]-1,3-OXAZOLE
FORMUL      NGO    C8 H14 N1 O5 1+

RESIDUE   NGP    106
CONECT      C1     3 C2   C16  O1  
CONECT      C2     3 C1   C3   C34 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C17  O4  
CONECT      C5     3 C17  C18  O5  
CONECT      C6     3 C18  C19  O6  
CONECT      C7     4 C8   C19  O7   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  C13  O9  
CONECT      C10    4 C9   C14  C20  H10 
CONECT      C11    3 C20  C21  H11 
CONECT      C12    3 C16  C21  O12 
CONECT      C13    4 C9  1H13 2H13 3H13 
CONECT      C14    3 C10  O10  O14 
CONECT      C15    4 O10 1H15 2H15 3H15 
CONECT      C16    3 C1   C12  C17 
CONECT      C17    3 C4   C5   C16 
CONECT      C18    3 C5   C6   C21 
CONECT      C19    3 C6   C7   C20 
CONECT      C20    3 C10  C11  C19 
CONECT      C21    3 C11  C12  C18 
CONECT      C22    4 C34 1H22 2H22 3H22 
CONECT      C23    4 N1  1H23 2H23 3H23 
CONECT      C24    4 N1  1H24 2H24 3H24 
CONECT      C25    4 C5* 1H25 2H25 3H25 
CONECT      C26    4 O4* 1H26 2H26 3H26 
CONECT      C27    4 O3* 1H27 2H27 3H27 
CONECT      C28    4 C3* 1H28 2H28 3H28 
CONECT      C29    4 O2* 1H29 2H29 3H29 
CONECT      C30    4 C31  O1   O2   H30 
CONECT      C31    4 C30  C32  O15  H31 
CONECT      C32    4 C31  C33  N1   H32 
CONECT      C33    4 C32  C34  O16  H33 
CONECT      C34    4 C2   C22  C33  O2  
CONECT      C1*    4 C2*  O7   O1*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      C3*    4 C28  C2*  C4*  O3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 C25  C4*  O1*  H5* 
CONECT      N1     4 C23  C24  C32  HN1 
CONECT      O1     2 C1   C30 
CONECT      O2     2 C30  C34 
CONECT      O4     2 C4   HO4 
CONECT      O5     1 C5  
CONECT      O6     2 C6   HO6 
CONECT      O7     2 C7   C1* 
CONECT      O9     2 C9   HO9 
CONECT      O10    2 C14  C15 
CONECT      O14    1 C14 
CONECT      O12    1 C12 
CONECT      O15    2 C31  H15 
CONECT      O16    2 C33  H16 
CONECT      O1*    2 C1*  C5* 
CONECT      O2*    2 C29  C2* 
CONECT      O3*    2 C27  C3* 
CONECT      O4*    2 C26  C4* 
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT      HO9    1 O9  
CONECT      H15    1 O15 
CONECT      H16    1 O16 
CONECT      HN1    1 N1  
END
HET    NGP            106
HETNAM     NGP NOGALAMYCIN (PROTONATED FORM)
FORMUL      NGP    H50 C39 N1 O16 1+

RESIDUE   NGS     33
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   N    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  1H6  2H6  
CONECT      O1     2 C1   HO1 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   S   
CONECT      N      3 C2   C    HN  
CONECT      C      3 N    O    CH3 
CONECT      O      1 C   
CONECT      CH3    4 C   1HH3 2HH3 3HH3 
CONECT      S      4 O6   O7   O8   O9  
CONECT      O7     1 S   
CONECT      O8     1 S   
CONECT      O9     1 S   
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HN     1 N   
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     3HH3    1 CH3 
END
HET    NGS             33
HETNAM     NGS N-ACETYL-D-GLUCOSAMINE-6-SULFATE GROUP
FORMUL      NGS    C8 H14 N1 O9 S1

RESIDUE   NGT     27
CONECT      C1     4 C2   S1   O5   HC1 
CONECT      C2     4 C1   C3   N2   HC2 
CONECT      C3     4 C2   C4   O3   HC3 
CONECT      C4     4 C3   C5   O4   HC4 
CONECT      C5     4 C4   C6   O5   HC5 
CONECT      C6     4 C5   O6  1HC6 2HC6 
CONECT      C7     3 C8   N2   S1  
CONECT      C8     4 C7  1HC8 2HC8 3HC8 
CONECT      N2     2 C2   C7  
CONECT      S1     2 C1   C7  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT      HC4    1 C4  
CONECT      HO4    1 O4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HO6    1 O6  
END
HET    NGT             27
HETNAM     NGT 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-
HETNAM   2 NGT TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
FORMUL      NGT    C8 H13 N1 O4 S1

RESIDUE   NGU    106
CONECT      C1     3 C2   C21  O1  
CONECT      C2     3 C1   C3   C34 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C16  O4  
CONECT      C5     3 C16  C17  O5  
CONECT      C6     3 C17  C18  O6  
CONECT      C7     4 C8   C18  O7   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10  C13  O9  
CONECT      C10    4 C9   C14  C19  H10 
CONECT      C11    3 C19  C20  H11 
CONECT      C12    3 C20  C21  O12 
CONECT      C13    4 C9  1H13 2H13 3H13 
CONECT      C14    3 C10  O10  O14 
CONECT      C15    4 O10 1H15 2H15 3H15 
CONECT      C16    3 C4   C5   C21 
CONECT      C17    3 C5   C6   C20 
CONECT      C18    3 C6   C7   C19 
CONECT      C19    3 C10  C11  C18 
CONECT      C20    3 C11  C12  C17 
CONECT      C21    3 C1   C12  C16 
CONECT      O1     2 C1   C30 
CONECT      O4     2 C4   HO4 
CONECT      O5     1 C5  
CONECT      O6     2 C6   HO6 
CONECT      O7     2 C7   C1* 
CONECT      O9     2 C9   HO9 
CONECT      O10    2 C14  C15 
CONECT      O14    1 C14 
CONECT      O12    1 C12 
CONECT      C1*    4 O7   C2*  O1*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      C3*    4 C2*  C4*  C28  O3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 C4*  C25  O1*  H5* 
CONECT      C25    4 C5* 1H25 2H25 3H25 
CONECT      C26    4 O4* 1H26 2H26 3H26 
CONECT      C27    4 O3* 1H27 2H27 3H27 
CONECT      C28    4 C3* 1H28 2H28 3H28 
CONECT      C29    4 O2* 1H29 2H29 3H29 
CONECT      O1*    2 C1*  C5* 
CONECT      O2*    2 C2*  C29 
CONECT      O3*    2 C3*  C27 
CONECT      O4*    2 C4*  C26 
CONECT      C30    4 O1   C31  O2   H30 
CONECT      C31    4 C30  C32  O15  H31 
CONECT      C32    4 C31  C33  N1   H32 
CONECT      C33    4 C32  C34  O16  H33 
CONECT      C34    4 C2   C33  C22  O2  
CONECT      C22    4 C34 1H22 2H22 3H22 
CONECT      C23    4 N1   O23 1H23 2H23 
CONECT      C24    4 N1  1H24 2H24 3H24 
CONECT      N1     3 C32  C23  C24 
CONECT      O2     2 C30  C34 
CONECT      O15    2 C31  H15 
CONECT      O16    2 C33  H16 
CONECT      O23    2 C23  H23 
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT      HO9    1 O9  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H15    1 O15 
CONECT      H16    1 O16 
CONECT      H23    1 O23 
END
HET    NGU            106
HETNAM     NGU U-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN
FORMUL      NGU    C39 H49 N1 O17

RESIDUE   NGV     42
CONECT      O17    1 C14 
CONECT      C14    3 O17  C10  O16 
CONECT      O16    2 C14  C15 
CONECT      C15    4 O16 1H15 2H15 3H15 
CONECT      C10    3 C14  C19  C9  
CONECT      C9     3 C10  C13  C8  
CONECT      C13    4 C9  1H13 2H13 3H13 
CONECT      C8     4 C9  1H8  2H8   C7  
CONECT      C19    3 C10  C11  C20 
CONECT      C20    3 C19  C7   C6  
CONECT      C7     3 C8   C20  O22 
CONECT      O22    1 C7  
CONECT      C11    3 C19  C18  H11 
CONECT      C18    3 C11  C12  C17 
CONECT      C17    3 C18  C6   C5  
CONECT      C5     3 C17  O20  C16 
CONECT      O20    1 C5  
CONECT      C6     3 C20  C17  O21 
CONECT      O21    2 C6   H21 
CONECT      C12    3 C18  C21  O18 
CONECT      O18    1 C12 
CONECT      C21    3 C12  C1   C16 
CONECT      C1     3 C21  C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C16    3 C5   C21  C4  
CONECT      C4     3 C3   C16  O19 
CONECT      O19    2 C4   H19 
CONECT      H19    1 O19 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H21    1 O21 
END
HET    NGV             42
HETSYN     NGV NOGALAVIKETONE
HETNAM     NGV METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-
HETNAM   2 NGV TETRAHYDROTETRACENE-1-CARBOXYLATE
FORMUL      NGV    C21 H14 O7

RESIDUE   NGZ     30
CONECT      C1     4 C2   O5   H1   O1  
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  1H6  2H6  
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      N2     3 C2   C7   HN2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HB  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      O7     1 C7  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN2    1 N2  
CONECT      HO3    1 O3  
CONECT      HO6    1 O6  
CONECT      HB     1 O4  
CONECT      HO1    1 O1  
END
HET    NGZ             30
HETNAM     NGZ 2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSE
FORMUL      NGZ    C8 H15 N1 O6

RESIDUE   NH       2
CONECT      N      1 H   
CONECT      H      1 N   
END
HET    NH               2
HETNAM     NH  AMINO SUBSTITUTION GROUP
FORMUL      NH     H1 N1

RESIDUE   NH1     72
CONECT      O4     2 H37  C23 
CONECT      C23    3 O4   C20  C25 
CONECT      C20    3 C23  H35  C17 
CONECT      C17    3 C20  H34  C29 
CONECT      C29    3 C17  C14  C8  
CONECT      C14    3 C29  H33  C25 
CONECT      C25    3 C23  C14  H36 
CONECT      C8     4 C29  H6   H7   C7  
CONECT      C7     4 C8   H4   H5   C3  
CONECT      C3     4 C7   O2   C4   C22 
CONECT      O2     2 C3   C1  
CONECT      C1     3 O2   O1   C6  
CONECT      O1     1 C1  
CONECT      C6     3 C1   S1   C5  
CONECT      S1     2 C6   C21 
CONECT      C21    3 S1   C24  C18 
CONECT      C24    3 C21  H9   C12 
CONECT      C12    3 C24  C2   C11 
CONECT      C2     3 C12  N1   C15 
CONECT      N1     3 C2   H13  H14 
CONECT      C15    3 C2   H8   C18 
CONECT      C18    3 C21  C15  C26 
CONECT      C26    4 C18  C10  C27  C9  
CONECT      C10    4 C26  H15  H16  H17 
CONECT      C27    4 C26  H18  H19  H20 
CONECT      C9     4 C26  H21  H22  H23 
CONECT      C11    4 C12  H10  H11  H12 
CONECT      C5     3 C6   O3   C4  
CONECT      O3     2 C5   H3  
CONECT      C4     4 C3   C5   H1   H2  
CONECT      C22    4 C3   H32  C13  C19 
CONECT      C13    4 C22  H24  H25  C28 
CONECT      C28    4 C13  H26  H27  C16 
CONECT      C16    4 C28  H28  H29  C19 
CONECT      C19    4 C22  C16  H30  H31 
CONECT      H37    1 O4  
CONECT      H35    1 C20 
CONECT      H34    1 C17 
CONECT      H33    1 C14 
CONECT      H36    1 C25 
CONECT      H6     1 C8  
CONECT      H7     1 C8  
CONECT      H4     1 C7  
CONECT      H5     1 C7  
CONECT      H9     1 C24 
CONECT      H13    1 N1  
CONECT      H14    1 N1  
CONECT      H8     1 C15 
CONECT      H15    1 C10 
CONECT      H16    1 C10 
CONECT      H17    1 C10 
CONECT      H18    1 C27 
CONECT      H19    1 C27 
CONECT      H20    1 C27 
CONECT      H21    1 C9  
CONECT      H22    1 C9  
CONECT      H23    1 C9  
CONECT      H10    1 C11 
CONECT      H11    1 C11 
CONECT      H12    1 C11 
CONECT      H3     1 O3  
CONECT      H1     1 C4  
CONECT      H2     1 C4  
CONECT      H32    1 C22 
CONECT      H24    1 C13 
CONECT      H25    1 C13 
CONECT      H26    1 C28 
CONECT      H27    1 C28 
CONECT      H28    1 C16 
CONECT      H29    1 C16 
CONECT      H30    1 C19 
CONECT      H31    1 C19 
END
HET    NH1             72
HETNAM     NH1 3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-
HETNAM   2 NH1 CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-
HETNAM   3 NH1 5,6-DIHYDRO-PYRAN-2-ONE
FORMUL      NH1    C29 H37 N1 O4 S1

RESIDUE   NH2      3
CONECT      N      21HN  2HN  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    NH2              3
HETNAM     NH2 AMINO GROUP
FORMUL      NH2    H2 N1

RESIDUE   NH3      4
CONECT      N      31HN  2HN  3HN  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
END
HET    NH3              4
HETNAM     NH3 AMMONIA
FORMUL      NH3    H3 N1

RESIDUE   NH4      5
CONECT      N      41HN  2HN  3HN  4HN  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
CONECT     4HN     1 N   
END
HET    NH4              5
HETNAM     NH4 AMMONIUM ION
FORMUL      NH4    H4 N1 1+

RESIDUE   NHB     41
CONECT      C7     3 C8   C6   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   N11  H10 
CONECT      N11    2 C10  C6  
CONECT      C6     3 C7   N11  C4  
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   S12 
CONECT      S12    4 C1   O13  O14  N15 
CONECT      O13    1 S12 
CONECT      O14    1 S12 
CONECT      N15    3 S12  C16  C17 
CONECT      C16    4 N15 1H16 2H16 3H16 
CONECT      C17    3 N15  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    3 C20  O25  N24 
CONECT      O25    1 C23 
CONECT      N24    3 C23  O26  H24 
CONECT      O26    2 N24  H26 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H18    1 C18 
CONECT      H22    1 C22 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H24    1 N24 
CONECT      H26    1 O26 
END
HET    NHB             41
HETNAM     NHB N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]
HETNAM   2 NHB SULFONYL}AMINO)BENZAMIDE
FORMUL      NHB    C17 H15 N3 O4 S2

RESIDUE   NHD     70
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AO6  AN1  
CONECT     AO6     2AC6  AH6  
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH6     1AO6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
END
HET    NHD             70
HETNAM     NHD NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE
FORMUL      NHD    C21 H26 N6 O15 P2

RESIDUE   NHE     30
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C1'    4 C2'  C6'  N   1HC' 
CONECT      C6'    4 C1'  C5' 1H6' 2H6' 
CONECT      N      3 C1'  C1   HN  
CONECT      C1     4 N    C2  1HC1 2HC1 
CONECT      C2     4 C1   S   1HC2 2HC2 
CONECT      S      4 C2   O1   O2   O3  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      O3     2 S   3HO  
CONECT      C5'    4 C6'  C4' 1H5' 2H5' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1HC'    1 C1' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      HN     1 N   
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     3HO     1 O3  
END
HET    NHE             30
HETSYN     NHE N-CYCLOHEXYLTAURINE; CHES
HETNAM     NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID
FORMUL      NHE    C8 H17 N1 O3 S1

RESIDUE   NHM    128
CONECT      N6A    3 C6A 1HN6 2HN6 
CONECT      C6A    3 N6A  N1A  C5A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  H2A 
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  H8A 
CONECT      CEM    4 CDM 1HEM 2HEM 3HEM 
CONECT      CAM    4 CBM  C9M 1HAM 2HAM 
CONECT      CBM    4 CAM  CCM 1HBM 2HBM 
CONECT      CCM    4 CBM  CDM 1HCM 2HCM 
CONECT      CDM    4 CEM  CCM 1HDM 2HDM 
CONECT      C9M    4 CAM  C8M 1H9M 2H9M 
CONECT      C8M    4 C9M  C7M 1H8M 2H8M 
CONECT      C7M    4 C8M  C6M 1H7M 2H7M 
CONECT      C6M    4 C7M  C5M 1H6M 2H6M 
CONECT      C2M    4 C3M  C1M 1H2M 2H2M 
CONECT      C3M    4 C2M  C4M 1H3M 2H3M 
CONECT      C4M    4 C3M  C5M 1H4M 2H4M 
CONECT      C5M    4 C6M  C4M 1H5M 2H5M 
CONECT      C1M    3 C2M  O1M  CP  
CONECT      O1M    1 C1M 
CONECT      CP     4 C1M  S1  1HP  2HP  
CONECT      P3X    4 O7A  O8A  O9A  O3X 
CONECT      O7A    2 P3X AHO7 
CONECT      O8A    2 P3X AHO8 
CONECT      O9A    1 P3X 
CONECT      O3X    2 P3X  C3X 
CONECT      S1     2 CP   C2  
CONECT      N4     3 C5   C3   HN4 
CONECT      C5     3 N4   O5   C6  
CONECT      O5     1 C5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   O9   C10 
CONECT      O9     1 C9  
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C11    4 C13  C14  C12  C10 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      C12    4 C11  O6A 1H12 2H12 
CONECT      P1A    4 O2A  O1A  O3A  O5X 
CONECT      O2A    1 P1A 
CONECT      O1A    2 P1A AHO1 
CONECT      O3A    2 P1A  P2A 
CONECT      O5X    2 P1A  C5X 
CONECT      C4X    4 O4X  C3X  C5X  H4X 
CONECT      O4X    2 C4X  C1X 
CONECT      C1X    4 N9A  O4X  C2X  H1X 
CONECT      C2X    4 C1X  O2X  C3X  H2X 
CONECT      O2X    2 C2X XHO2 
CONECT      C3X    4 O3X  C4X  C2X  H3X 
CONECT      C5X    4 O5X  C4X 1H5X 2H5X 
CONECT      P2A    4 O3A  O4A  O5A  O6A 
CONECT      O4A    1 P2A 
CONECT      O5A    2 P2A AHO5 
CONECT      O6A    2 C12  P2A 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  HOA 
CONECT      C3     4 N4   C2  1H3  2H3  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      H2A    1 C2A 
CONECT     1HN6    1 N6A 
CONECT     2HN6    1 N6A 
CONECT      H8A    1 C8A 
CONECT     1HEM    1 CEM 
CONECT     2HEM    1 CEM 
CONECT     3HEM    1 CEM 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HBM    1 CBM 
CONECT     2HBM    1 CBM 
CONECT     1HCM    1 CCM 
CONECT     2HCM    1 CCM 
CONECT     1HDM    1 CDM 
CONECT     2HDM    1 CDM 
CONECT     1H9M    1 C9M 
CONECT     2H9M    1 C9M 
CONECT     1H8M    1 C8M 
CONECT     2H8M    1 C8M 
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     1H6M    1 C6M 
CONECT     2H6M    1 C6M 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     1H4M    1 C4M 
CONECT     2H4M    1 C4M 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     1HP     1 CP  
CONECT     2HP     1 CP  
xxCONECT     AHO7    1 O7A 
xxCONECT     AHO8    1 O8A 
CONECT      HN4    1 N4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN8    1 N8  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT     AHO1    1 O1A 
CONECT      H4X    1 C4X 
CONECT      H1X    1 C1X 
CONECT      H2X    1 C2X 
CONECT     XHO2    1 O2X 
CONECT      H3X    1 C3X 
CONECT     1H5X    1 C5X 
CONECT     2H5X    1 C5X 
xxCONECT     AHO5    1 O5A 
CONECT      H10    1 C10 
CONECT      HOA    1 O10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    NHM            128
HETNAM     NHM S-(2-OXO)PENTADECYLCOA
FORMUL      NHM    C36 H64 N7 O17 P3 S1

RESIDUE   NHN    113
CONECT      C1     4 C9   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C5   C4  
CONECT      C4     3 C3   C6   H4  
CONECT      C5     3 C3   C7   H5  
CONECT      C6     3 C4   C8   O11 
CONECT      C7     3 C5   C8   H7  
CONECT      C8     3 C6   C7   H8  
CONECT      C9     3 C1   N15  O10 
CONECT      O10    1 C9  
CONECT      O11    2 C6   C12 
CONECT      C12    4 O11  C13 1H12 2H12 
CONECT      C13    4 C12  O14 1H13 2H13 
CONECT      O14    2 C13  C29 
CONECT      N15    3 C9   C16  H15 
CONECT      C16    4 N15  C23  C17  H16 
CONECT      C17    4 C16  C19  C18  H17 
CONECT      C18    4 C17  C20 1H18 2H18 
CONECT      C19    4 C17  C21 1H19 2H19 
CONECT      C20    4 C18  C22 1H20 2H20 
CONECT      C21    4 C19  C22 1H21 2H21 
CONECT      C22    4 C20  C21 1H22 2H22 
CONECT      C23    3 C16  N25  O24 
CONECT      O24    1 C23 
CONECT      N25    3 C23  C26  C27 
CONECT      C26    4 N25  C29 1H26 2H26 
CONECT      C27    4 N25  C30  C28  H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 O14  C26  C28  H29 
CONECT      C30    3 C27  N32  O31 
CONECT      O31    1 C30 
CONECT      N32    3 C30  C33  H32 
CONECT      C33    4 N32  C34  C38  H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      O37    1 C38 
CONECT      C38    3 C33  O37  C44 
CONECT      O39    1 C44 
CONECT      N40    3 C44  C41  H40 
CONECT      C41    4 N40  C42 1H41 2H41 
CONECT      C42    3 C41  O43  N45 
CONECT      O43    1 C42 
CONECT      C44    3 C38  O39  N40 
CONECT      N45    3 C42  C46  H45 
CONECT      C46    4 N45  C53  C47  H46 
CONECT      C47    3 C46  C49  C48 
CONECT      C48    3 C47  C50  H48 
CONECT      C49    3 C47  C51  H49 
CONECT      C50    3 C48  C52  H50 
CONECT      C51    3 C49  C52  H51 
CONECT      C52    3 C50  C51  H52 
CONECT      C53    3 C46  O54  N55 
CONECT      O54    1 C53 
CONECT      N55    3 C53  C56  C57 
CONECT      C56    4 N55 1H56 2H56 3H56 
CONECT      C57    4 N55 1H57 2H57 3H57 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 N32 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H16    1 C16 
CONECT      H15    1 N15 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H4     1 C4  
CONECT      H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H40    1 N40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H45    1 N45 
CONECT      H46    1 C46 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     3H56    1 C56 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     3H57    1 C57 
CONECT      H49    1 C49 
CONECT      H51    1 C51 
CONECT      H52    1 C52 
CONECT      H50    1 C50 
CONECT      H48    1 C48 
END
HET    NHN            113
HETNAM     NHN (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-
HETNAM   2 NHN (DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)
HETNAM   3 NHN AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-
HETNAM   4 NHN DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-
HETNAM   5 NHN TRIENE-8-CARBOXAMIDE
FORMUL      NHN    C42 H56 N6 O9

RESIDUE   NHO     89
CONECT      PA     4 OPP  O1A  O2A  O5' 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3'  H3  
CONECT      C2'    4 C3'  C1'  O2'  H2' 
CONECT      O2'    2 C2'  H2  
CONECT      C1'    4 O4'  C2'  N9A  H1' 
CONECT      N9A    3 C1'  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 1H6A 2H6A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  H2A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT      OPP    2 PA   PN  
CONECT      PN     4 OPP  O5*  O1N  O2N 
CONECT      O1N    2 PN   H1N 
CONECT      O2N    1 PN  
CONECT      O5*    2 PN   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  H4  
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  H5  
CONECT      C1*    4 O4*  C2*  N1N  H1* 
CONECT      N1N    3 C1*  C2N  C6N 
CONECT      C2N    3 N1N  C3N  H2N 
CONECT      C3N    3 C2N  C7N  C4N 
CONECT      C7N    3 C3N  N7N  O7N 
CONECT      O7N    1 C7N 
CONECT      N7N    3 C7N 1H7N 2H7N 
CONECT      C4N    3 C3N  C5N  C5R 
CONECT      C5N    3 C4N  C6N  H5N 
CONECT      C6N    3 N1N  C5N  H6N 
CONECT      O5R    2 C5R  H1  
CONECT      C5R    4 C4N  O5R  C4R  H5R 
CONECT      C4R    3 C5R  O4R  C3R 
CONECT      O4R    1 C4R 
CONECT      C3R    4 C4R  C2R 1H3R 2H3R 
CONECT      C2R    4 C3R  N1R  C1R  H2R 
CONECT      N1R    3 C2R 1H1R 2H1R 
CONECT      C1R    3 C2R  O1R  OR  
CONECT      O1R    2 C1R  H1R 
CONECT      OR     1 C1R 
CONECT     1H7N    1 N7N 
CONECT     2H7N    1 N7N 
CONECT      H2N    1 C2N 
CONECT      H6N    1 C6N 
CONECT      H5N    1 C5N 
CONECT      H5R    1 C5R 
CONECT      H1     1 O5R 
CONECT     1H3R    1 C3R 
CONECT     2H3R    1 C3R 
CONECT      H2R    1 C2R 
CONECT     1H1R    1 N1R 
CONECT     2H1R    1 N1R 
xxCONECT      H1R    1 O1R 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H1N    1 O1N 
xxCONECT      H1A    1 O1A 
CONECT     1H5'    1 C5' 
CONECT     2H5'    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     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
CONECT      H3*    1 C3* 
CONECT      H4     1 O3* 
CONECT      H2*    1 C2* 
CONECT      H5     1 O2* 
END
HET    NHO             89
HETNAM     NHO NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-
HETNAM   2 NHO OXONORVALINE
FORMUL      NHO    C26 H35 N8 O18 P2

RESIDUE   NHP     32
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   S1  
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  1HN1 2HN1 
CONECT      S1     2 C2   C7  
CONECT      C7     4 S1   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   P1  1H10 2H10 
CONECT      P1     4 C10  O1   O2   O3  
CONECT      O1     2 P1   HO1 
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
END
HET    NHP             32
HETNAM     NHP 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID
FORMUL      NHP    C10 H16 N1 O3 P1 S1

RESIDUE   NHQ    127
CONECT      N6A    3 C6A 1H6A 2H6A 
CONECT      C6A    3 N6A  N1A  C5A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  H2A 
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  H8A 
CONECT      CEM    4 CDM  N52 1HEM 2HEM 
CONECT      CBM    4 CCM  N51 1HBM 2HBM 
CONECT      CCM    4 CBM  CDM 1HCM 2HCM 
CONECT      CDM    4 CEM  CCM 1HDM 2HDM 
CONECT      C9M    4 C8M  N52 1H9M 2H9M 
CONECT      C8M    4 C9M  C7M 1H8M 2H8M 
CONECT      C7M    4 C8M  N53 1H7M 2H7M 
CONECT      C3M    4 C4M  N51 1H3M 2H3M 
CONECT      C4M    4 C3M  C5M 1H4M 2H4M 
CONECT      C5M    4 C4M  N50 1H5M 2H5M 
CONECT      C1M    3 O1M  CP   N50 
CONECT      O1M    1 C1M 
CONECT      CP     4 C1M  S1  1HPC 2HPC 
CONECT      P3X    4 O7A  O8A  O9A  O3X 
CONECT      O7A    2 P3X  H7A 
CONECT      O8A    2 P3X  HA  
CONECT      O9A    1 P3X 
CONECT      O3X    2 P3X  C3X 
CONECT      S1     2 CP   C2  
CONECT      N4     3 C5   C3   H4  
CONECT      C5     3 N4   O5   C6  
CONECT      O5     1 C5  
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   N8  1H7C 2H7C 
CONECT      N8     3 C7   C9   H8  
CONECT      C9     3 N8   O9   C10 
CONECT      O9     1 C9  
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C11    4 C13  C14  C12  C10 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      C12    4 C11  O6A 1H12 2H12 
CONECT      P1A    4 O2A  O1A  O3A  O5X 
CONECT      O2A    2 P1A  HB  
CONECT      O1A    1 P1A 
CONECT      O3A    2 P1A  P2A 
CONECT      O5X    2 P1A  C5X 
CONECT      C4X    4 O4X  C3X  C5X  H4X 
CONECT      O4X    2 C4X  C1X 
CONECT      C1X    4 N9A  O4X  C2X  H1X 
CONECT      C2X    4 C1X  O2X  C3X  H2X 
CONECT      O2X    2 C2X  HC  
CONECT      C3X    4 O3X  C4X  C2X  H3X 
CONECT      C5X    4 O5X  C4X 1H5X 2H5X 
CONECT      P2A    4 O3A  O4A  O5A  O6A 
CONECT      O4A    2 P2A  H4A 
CONECT      O5A    1 P2A 
CONECT      O6A    2 C12  P2A 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  HD  
CONECT      C3     4 N4   C2  1H3C 2H3C 
CONECT      C2     4 S1   C3  1H2C 2H2C 
CONECT      N53    3 C7M 1H53 2H53 
CONECT      N52    3 CEM  C9M  H52 
CONECT      N51    3 CBM  C3M  H51 
CONECT      N50    3 C5M  C1M  H50 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
CONECT      H8A    1 C8A 
CONECT      H1X    1 C1X 
CONECT     1HEM    1 CEM 
CONECT     2HEM    1 CEM 
CONECT     1HDM    1 CDM 
CONECT     2HDM    1 CDM 
CONECT      H52    1 N52 
CONECT     1HBM    1 CBM 
CONECT     2HBM    1 CBM 
CONECT     1HCM    1 CCM 
CONECT     2HCM    1 CCM 
CONECT      H51    1 N51 
CONECT     1H9M    1 C9M 
CONECT     2H9M    1 C9M 
CONECT     1H8M    1 C8M 
CONECT     2H8M    1 C8M 
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     1H53    1 N53 
CONECT     2H53    1 N53 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     1H4M    1 C4M 
CONECT     2H4M    1 C4M 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT      H50    1 N50 
CONECT     1HPC    1 CP  
CONECT     2HPC    1 CP  
xxCONECT      H7A    1 O7A 
xxCONECT      HA     1 O8A 
CONECT      H3X    1 C3X 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 N4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H8     1 N8  
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      HB     1 O2A 
CONECT     1H5X    1 C5X 
CONECT     2H5X    1 C5X 
CONECT      H4X    1 C4X 
CONECT      H2X    1 C2X 
CONECT      HC     1 O2X 
xxCONECT      H4A    1 O4A 
CONECT      HD     1 O10 
END
HET    NHQ            127
HETSYN     NHQ N1-ACETYLSPERMINE-S-COA
HETNAM     NHQ (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-
HETNAM   2 NHQ THIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)
HETNAM   3 NHQ -5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)
HETNAM   4 NHQ TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
FORMUL      NHQ    C33 H62 N11 O17 P3 S1

RESIDUE   NHR     57
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HNA 2HNA 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   O4   C4A 
CONECT      O4     2 C4  OH4  
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      C9     4 C10  C6  1H9  2H9  
CONECT      C10    4 C9   CA1  C14 1H10 
CONECT      CA1    3 C10  OA1  OA2 
CONECT      OA1    1 CA1 
CONECT      C6     3 C7   C9   C5  
CONECT      C5     3 C4A  C6   H5  
CONECT      C16    3 C11  C15 1H16 
CONECT      C11    3 C16  C17  C12 
CONECT      C17    3 C11  O17  N   
CONECT      O17    1 C17 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C10  C13  C15 
CONECT      C15    3 C16  C14 1H15 
CONECT      N      3 C17  CA   HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OT  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  1HOE 
CONECT      OT     2 C    HOT 
CONECT      OA2    2 CA1 1HOA 
CONECT     1HNA    1 NA2 
CONECT     2HNA    1 NA2 
CONECT     OH4     1 O4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1HOA    1 OA2 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H13    1 C13 
CONECT     1H12    1 C12 
CONECT      HN     1 N   
xxCONECT      HOT    1 OT  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HOE    1 OE2 
END
HET    NHR             57
HETSYN     NHR (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
HETNAM     NHR 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-
HETNAM   2 NHR ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID
FORMUL      NHR    C23 H22 N4 O8

RESIDUE   NHS     57
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
CONECT      N3     3 C2   C4   HN3 
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   C10 1H9  2H9  
CONECT      C10    4 C9   C14  CA1  H10 
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      CA1    3 C10  OA1  OA2 
CONECT      OA1    2 CA1  HXT 
CONECT      OA2    1 CA1 
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
xxCONECT      HXT    1 OA1 
END
HET    NHS             57
HETNAM     NHS 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
FORMUL      NHS    C23 H22 N4 O8

RESIDUE   NHY      9
CONECT      O2     1 C   
CONECT      C      3 O2   N2   N1  
CONECT      N2     3 C   1HN2 2HN2 
CONECT      N1     3 C    O1   HN1 
CONECT      O1     2 N1   HO1 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      HO1    1 O1  
END
HET    NHY              9
HETSYN     NHY 1-HYDROXYUREA
HETNAM     NHY N-HYDROXYUREA
FORMUL      NHY    C1 H4 N2 O2

RESIDUE   NI       1
CONECT     NI      0
END
HET    NI               1
HETNAM     NI  NICKEL (II) ION
FORMUL      NI     NI1 2+

RESIDUE   NI1      4
CONECT     NI      1 O1  
CONECT      O1     3NI   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    NI1              4
HETNAM     NI1 NICKEL ION, 1 WATER COORDINATED
FORMUL      NI1    H2 O1 NI1 2+

RESIDUE   NI2      7
CONECT     NI      2 O1   O2  
CONECT      O1     3NI   1HO1 2HO1 
CONECT      O2     3NI   3HO1 4HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     3HO1    1 O2  
CONECT     4HO1    1 O2  
END
HET    NI2              7
HETNAM     NI2 NICKEL (II) ION, 2 WATERS COORDINATED
FORMUL      NI2    H4 O2 NI1 2+

RESIDUE   NI3     10
CONECT     NI      3 O1   O2   O3  
CONECT      O1     3NI   1HO1 2HO1 
CONECT      O2     3NI   1HO2 2HO2 
CONECT      O3     3NI   1HO3 2HO3 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
END
HET    NI3             10
HETNAM     NI3 NICKEL (II) ION, 3 WATERS COORDINATED
FORMUL      NI3    H6 O3 NI1 2+

RESIDUE   NIA     35
CONECT      O8     2 P    HO8 
CONECT      P      4 O8   O6   O7   O5' 
CONECT      O6     1 P   
CONECT      O7     2 P    HO7 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  C3'  O4'  H4' 
CONECT      C3'    4 C4'  O3'  C2'  H3' 
CONECT      O3'    2 C3'  H1  
CONECT      C2'    4 C3'  O2'  C1'  H2' 
CONECT      O2'    2 C2'  H2  
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 C2'  O4'  N1   H1' 
CONECT      N1     3 C1'  C5   C2  
CONECT      C5     3 N1   N6   C4  
CONECT      N6     3 C5  1HN6 2HN6 
CONECT      C4     3 C5   N7   N3  
CONECT      N7     3 C4   O72  O71 
CONECT      O72    1 N7  
CONECT      O71    1 N7  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   H3  
xxCONECT      HO8    1 O8  
xxCONECT      HO7    1 O7  
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H1     1 O3' 
CONECT      H2'    1 C2' 
CONECT      H2     1 O2' 
CONECT      H1'    1 C1' 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H3     1 C2  
END
HET    NIA             35
HETSYN     NIA 4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE; NITRO AIR
HETNAM     NIA ((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,
HETNAM   2 NIA 4-DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN
HETNAM   3 NIA PHOSPHATE
FORMUL      NIA    C8 H13 N4 O9 P1

RESIDUE   NIC     20
CONECT      C1     3 O1   O2   C2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   O7   H2  
CONECT      C3     4 C2   N6   C4   H3  
CONECT      O7     2 C2   HO7 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   O3   O4  
CONECT      O3     1 C5  
CONECT      O4     2 C5   HO4 
CONECT      N6     3 C3   O5   O6  
CONECT      O5     1 N6  
CONECT      O6     1 N6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
CONECT      HO7    1 O7  
END
HET    NIC             20
HETNAM     NIC NITROISOCITRIC ACID
FORMUL      NIC    C5 H7 N1 O7

RESIDUE   NID     18
CONECT      C2     3 C7   C3   N   
CONECT      C7     3 C2   C1   C6  
CONECT      C1     3 C7   C9   H1  
CONECT      C9     3 C1   C8   H9  
CONECT      C8     3 C9   O1   C6  
CONECT      O1     1 C8  
CONECT      C6     3 C7   C8   C5  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C2   C4   H3  
CONECT      N      3 C2   ON1  ON2 
CONECT      ON1    1 N   
CONECT      ON2    1 N   
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      H9     1 C9  
END
HET    NID             18
HETNAM     NID 4-NITRO-INDEN-1-ONE
FORMUL      NID    C9 H5 N1 O3

RESIDUE   NIG     22
CONECT      O1     1 C   
CONECT      NF     2 CF   HNF 
CONECT      CF     3 NF   N    HF  
CONECT      N      3 CF   CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  HOE2 
CONECT      C      3 O1   CA   O2  
CONECT      O2     2 C    HO2 
CONECT      HNF    1 NF  
CONECT      HF     1 CF  
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT     HOE2    1 OE2 
CONECT      HO2    1 O2  
END
HET    NIG             22
HETSYN     NIG N-FORMIMINO-L-GLUTAMATE
HETNAM     NIG N-(IMINOMETHYL)-L-GLUTAMIC ACID
FORMUL      NIG    C6 H10 N2 O4

RESIDUE   NIK     16
CONECT     NI      5 O1   O2   O3   O4   O5  
CONECT      O1     3NI   1H1  2H1  
CONECT      O2     3NI   1H2  2H2  
CONECT      O3     3NI   1H3  2H3  
CONECT      O4     3NI   1H4  2H4  
CONECT      O5     3NI   1H5  2H5  
CONECT     1H1     1 O1  
CONECT     2H1     1 O1  
CONECT     1H2     1 O2  
CONECT     2H2     1 O2  
CONECT     1H3     1 O3  
CONECT     2H3     1 O3  
CONECT     1H4     1 O4  
CONECT     2H4     1 O4  
CONECT     1H5     1 O5  
CONECT     2H5     1 O5  
END
HET    NIK             16
HETNAM     NIK PENTAAQUANICKEL
FORMUL      NIK    H10 O5 NI1 2+

RESIDUE   NIM     33
CONECT      O4     1 N2  
CONECT      N2     3 O4   C5   O3  
CONECT      O3     1 N2  
CONECT      C5     3 N2   C4   C6  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   N1   C7  
CONECT      N1     3 C2   HN1  S1  
CONECT      S1     4 N1   O1   O2   C1  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      C1     4 S1  1H1  2H1  3H1  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C2   C6   O5  
CONECT      O5     2 C7   C8  
CONECT      C8     3 O5   C9   C13 
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      H3     1 C3  
CONECT      H4     1 C4  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    NIM             33
HETSYN     NIM NIMESULIDE
HETNAM     NIM 4-NITRO-2-PHENOXYMETHANESULFONANILIDE
FORMUL      NIM    C13 H12 N2 O5 S1

RESIDUE   NIN     16
CONECT      C1     3 C2   C6   H1  
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      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    NIN             16
HETNAM     NIN DINITROPHENYLENE
FORMUL      NIN    C6 H4 N2 O4

RESIDUE   NIO     14
CONECT      N      2 C1   C5  
CONECT      C1     3 N    C2   H1  
CONECT      C2     3 C1   C3   C6  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 N    C4   H5  
CONECT      C6     3 C2   O1   O2  
CONECT      O1     1 C6  
CONECT      O2     2 C6   HO2 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
xxCONECT      HO2    1 O2  
END
HET    NIO             14
HETNAM     NIO NICOTINIC ACID
FORMUL      NIO    C6 H5 N1 O2

RESIDUE   NIP     39
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N3   C4  
CONECT      N3     3 C3   O3A  O3B 
CONECT      O3A    1 N3  
CONECT      O3B    1 N3  
CONECT      C4     3 C3   O4   C5  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   I5   C6  
CONECT      I5     1 C5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     3 C7   O8   N9  
CONECT      O8     1 C8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  O15  O16 
CONECT      O15    1 C15 
CONECT      O16    1 C15 
CONECT      H2     1 C2  
CONECT      HO4    1 O4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN9    1 N9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    NIP             39
HETNAM     NIP 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-
HETNAM   2 NIP AMINOCAPROIC ACID ANION
FORMUL      NIP    C14 H16 N2 O6 I1 1-

RESIDUE   NIR     32
CONECT      N1     31H1N 2H1N  C6  
CONECT      C4     3 C5   H4   N9  
CONECT      C5     3 C4   C6   C4N 
CONECT      C6     3 N1   C5   O6  
CONECT      O6     1 C6  
CONECT      C8     3 H8   N9   C5N 
CONECT      N9     3 C4   C8   C1* 
CONECT      C1*    4 N9   H1*  C2*  O4* 
CONECT      C2*    4 C1*  O2*  H2*  C3* 
CONECT      O2*    2 C2*  HB  
CONECT      C3*    4 C2*  O3*  H3*  C4* 
CONECT      C4N    3 C5   C5N  H4N 
CONECT      O3*    2 C3*  HA  
CONECT      C4*    4 C3*  O4*  H4*  C5* 
CONECT      C5N    3 C8   C4N  H5N 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4* 1H5* 2H5* 3H5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     3H5*    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      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H4N    1 C4N 
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT      H5N    1 C5N 
END
HET    NIR             32
HETNAM     NIR 3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-
HETNAM   2 NIR METHYLTETRAHYDRO-2-FURANYL]PYRIDINIUM
FORMUL      NIR    C11 H15 N2 O4 1+

RESIDUE   NIS     13
CONECT      C1     41H1  2H1  3H1   C2  
CONECT      C2     4 C1   H2   N3   C4  
CONECT      C4     4 C2  1H4  2H4  3H4  
CONECT      N3     3 C2   O6   O5  
CONECT      O6     1 N3  
CONECT      O5     1 N3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    NIS             13
HETNAM     NIS 2-NITROPROPANE
FORMUL      NIS    C3 H7 N1 O2

RESIDUE   NIT     16
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C1     3 N1   C2   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   N4  
CONECT      N4     3 C4   ON1  ON2 
CONECT      ON1    1 N4  
CONECT      ON2    1 N4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    NIT             16
HETSYN     NIT PARANITROANILINE
HETNAM     NIT 4-NITROANILINE
FORMUL      NIT    C6 H6 N2 O2

RESIDUE   NIU     44
CONECT      CA     3 CA2  CA6  CG1 
CONECT      CA2    3 CA   OA2  OA3 
CONECT      OA2    1 CA2 
CONECT      OA3    2 CA2  CA4 
CONECT      CA4    3 OA3  CA5  CD1 
CONECT      CA5    3 CA4  CA6  CD5 
CONECT      CA6    3 CA   CA5  OA6 
CONECT      OA6    2 CA6  HO6 
CONECT      CB1    3 CB2  CB6  CG1 
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      CG1    4 CA   CB1  CG2  HG1 
CONECT      CG2    4 CG1  CG3 1HG2 2HG2 
CONECT      CG3    4 CG2 1HG3 2HG3 3HG3 
CONECT      CD1    4 CA4  CD2 1HD1 2HD1 
CONECT      CD2    4 CD1  CD3 1HD2 2HD2 
CONECT      CD3    4 CD2  CD4 1HD3 2HD3 
CONECT      CD4    4 CD3  CD5 1HD4 2HD4 
CONECT      CD5    4 CA5  CD4 1HD5 2HD5 
CONECT      HO6    1 OA6 
CONECT      HB2    1 CB2 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     3HG3    1 CG3 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD4    1 CD4 
CONECT     2HD4    1 CD4 
CONECT     1HD5    1 CD5 
CONECT     2HD5    1 CD5 
END
HET    NIU             44
HETNAM     NIU 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)
HETNAM   2 NIU CYCLOHEPTA[B]PYRAN-2-ONE
FORMUL      NIU    C19 H22 O3

RESIDUE   NIV     34
CONECT      C1     3 C2   N1   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C12 
CONECT      C4     3 C3   N2   C11 
CONECT      N2     3 C4   C5   HN2 
CONECT      C5     3 N2   C6   O1  
CONECT      O1     1 C5  
CONECT      C6     3 C5   C7   C10 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   N3   H9  
CONECT      N3     2 C9   C10 
CONECT      C10    3 C6   N3   N4  
CONECT      N4     3 C10  C11  C13 
CONECT      C11    3 C4   N4   N1  
CONECT      N1     2 C1   C11 
CONECT      C12    4 C3  1H12 2H12 3H12 
CONECT      C13    4 N4   C14  C15  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C13  C14 1H15 2H15 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    NIV             34
HETNAM     NIV NEVIRAPINE
FORMUL      NIV    C15 H14 N4 O1

RESIDUE   NIX     29
CONECT      N1     3 C2   C8A  C1E 
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   C1L 
CONECT      C4     3 C3   O4   C4A 
CONECT      O4     1 C4  
CONECT      C4A    3 C4   C5   C8A 
CONECT      C5     3 C4A  C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   N8   C9  
CONECT      N8     2 C7   C8A 
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C7   H91  H92  H93 
CONECT      C1E    4 N1   C2E 1HE1 1HE2 
CONECT      C2E    4 C1E 2HE1 2HE2 2HE3 
CONECT      C1L    3 C3   O1L  O2L 
CONECT      O1L    1 C1L 
CONECT      O2L    2 C1L 1H2L 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H91    1 C9  
CONECT      H92    1 C9  
CONECT      H93    1 C9  
CONECT     1HE1    1 C1E 
CONECT     1HE2    1 C1E 
CONECT     2HE1    1 C2E 
CONECT     2HE2    1 C2E 
CONECT     2HE3    1 C2E 
CONECT     1H2L    1 O2L 
END
HET    NIX             29
HETNAM     NIX NALIDIXIC ACID
FORMUL      NIX    C12 H12 N2 O3

RESIDUE   NIY     26
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  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE1    3 CD1  CZ   NN  
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   HH  
CONECT      NN     3 CE1  O1   O2  
CONECT      O1     1 NN  
CONECT      O2     1 NN  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HH     1 OH  
xxCONECT      HXT    1 OXT 
END
HET    NIY             26
HETNAM     NIY META-NITRO-TYROSINE
FORMUL      NIY    C9 H10 N2 O5

RESIDUE   NLA     24
CONECT      C1     3 C2   C6   C10 
CONECT      C2     3 C1   C3   C11 
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C1   C9  1H10 
CONECT      C11    4 C2   C12 1H11 2H11 
CONECT      C12    3 C11  O1   O2  
CONECT      O1     1 C12 
CONECT      O2     2 C12  H   
xxCONECT      H      1 O2  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
END
HET    NLA             24
HETNAM     NLA NAPHTHALEN-1-YL-ACETIC ACID
FORMUL      NLA    C12 H10 O2

RESIDUE   NLC     51
CONECT      C1     4 O1   C2   O5   H1  
CONECT      O1     2 C1   HA  
CONECT      C2     4 C1   N    C3   H2  
CONECT      N      3 C2   C7   H   
CONECT      C7     3 N    C8   O7  
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
CONECT      O7     1 C7  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   HB  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   C10 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      O5     2 C1   C5  
CONECT      C12    4 O12  C10  H12  C13 
CONECT      O12    2 C12  HD  
CONECT      C13    4 C12  O13  H13  C14 
CONECT      O13    2 C13  HC  
CONECT      C14    4 C13  O40  H14  C15 
CONECT      C15    4 C14  O15  H15  C16 
CONECT      C16    4 C15  O16 1H16 2H16 
CONECT      C10    4 O4   C12  H10  O15 
CONECT      O16    2 C16  H16 
CONECT      O15    2 C15  C10 
CONECT      O40    2 C14  H40 
CONECT      H1     1 C1  
CONECT      HA     1 O1  
CONECT      H2     1 C2  
CONECT      H      1 N   
CONECT      H3     1 C3  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      HB     1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H16    1 O16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H40    1 O40 
CONECT      H12    1 C12 
CONECT      HC     1 O13 
CONECT      HD     1 O12 
END
HET    NLC             51
HETNAM     NLC 2-(ACETYLAMINO)-2-DEOXY-4-O-BETA-D-GALACTOPYRANOSYL-
HETNAM   2 NLC ALPHA-D-GLUCOPYRANOSE
FORMUL      NLC    C14 H25 N1 O11

RESIDUE   NLE     22
CONECT      N      3 CA  1HN  2HN  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
END
HET    NLE             22
HETNAM     NLE NORLEUCINE
FORMUL      NLE    C6 H13 N1 O2

RESIDUE   NLG     24
CONECT      CA     4 C    CB   HA   N2  
CONECT      C      3 CA   OXT  O   
CONECT      OXT    2 C    HXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HE2 
CONECT      C7     3 C8   O7   N2  
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
CONECT      O7     1 C7  
CONECT      N2     3 CA   C7   H2  
CONECT      H2     1 N2  
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
xxCONECT      HXT    1 OXT 
xxCONECT      HE2    1 OE2 
CONECT     3H8C    1 C8  
END
HET    NLG             24
HETNAM     NLG N-ACETYL-L-GLUTAMATE
FORMUL      NLG    C7 H11 N1 O5

RESIDUE   NLN     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    NH2 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT      NH2    3 C   1HH2 2HH2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
END
HET    NLN             23
HETSYN     NLN 2-AMINO-HEXANOIC ACID AMIDE
HETNAM     NLN NORLEUCINE AMIDE
FORMUL      NLN    C6 H14 N2 O1

RESIDUE   NLO     25
CONECT      N      31HN  2HN   CA  
CONECT      CA     4 N    HA   C    CB  
CONECT      C      3 CA   O    OH  
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD   CE  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT      OH     2 C    C1  
CONECT      C1     4 OH   H11  H12  H13 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT      H13    1 C1  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
END
HET    NLO             25
HETNAM     NLO O-METHYL-L-NORLEUCINE
FORMUL      NLO    C7 H15 N1 O2

RESIDUE   NLP     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   P    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT      P      4 CA   O1   O2   O3  
CONECT      O1     1 P   
CONECT      O2     2 P    HO2 
CONECT      O3     2 P    HO3 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
END
HET    NLP             24
HETNAM     NLP [(1R)-1-AMINOPENTYL]PHOSPHONIC ACID
FORMUL      NLP    C5 H14 N1 O3 P1

RESIDUE   NLQ     25
CONECT      O      2 HO   C   
CONECT      C      3 O    OXT  CA  
CONECT      OXT    1 C   
CONECT      CA     4 C    HA   N    CB  
CONECT      N      3 CA   HN   C6  
CONECT      C6     3 N    O4   C7  
CONECT      O4     1 C6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     3 CG   OE1  NE2 
CONECT      NE2    3 CD  1HE2 2HE2 
CONECT      OE1    1 CD  
CONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE2    1 NE2 
CONECT     2HE2    1 NE2 
END
HET    NLQ             25
HETSYN     NLQ N-ACETYL-L-GLUTAMINE
HETNAM     NLQ N~2~-ACETYL-L-GLUTAMINE
FORMUL      NLQ    C7 H12 N2 O4

RESIDUE   NLT     59
CONECT      N      3 CA   HN   C1  
CONECT      C1     3 N    OL   C2  
CONECT      OL     1 C1  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CZ     3 CE2  CE1  OH  
CONECT      CE1    3 CZ   CD1  HE1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      OH     2 CZ   HOH 
CONECT      C      3 CA   O    O2  
CONECT      O      2 C    HO  
CONECT      O2     1 C   
xxCONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HOH    1 OH  
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
END
HET    NLT             59
HETSYN     NLT (S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)-
HETSYN   2 NLT PROPANOIC ACID, N-LAURYL-L-TYROSINE, N-LAUROYL-L-
HETSYN   3 NLT TYROSINE
HETNAM     NLT N-DODECANOYL-L-TYROSINE
FORMUL      NLT    C21 H33 N1 O4

RESIDUE   NLX     49
CONECT      O1     2 C3  1HO1 
CONECT      O2     2 C4   C5  
CONECT      O3     1 C6  
CONECT      O4     2 C14 1HO4 
CONECT      N1     4 C9   C16  C17  C20 
CONECT      C1     3 C2   C11 1H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 O1   C2   C4  
CONECT      C4     3 O2   C3   C12 
CONECT      C5     4 O2   C6   C13 1H5  
CONECT      C6     3 O3   C5   C7  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C14 1H8  2H8  
CONECT      C9     4 N1   C10  C14 1H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C1   C10  C12 
CONECT      C12    3 C4   C11  C13 
CONECT      C13    4 C5   C12  C14  C15 
CONECT      C14    4 O4   C8   C9   C13 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 N1   C15 1H16 2H16 
CONECT      C17    4 N1   C18 1H17 2H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18 1H19 2H19 
CONECT      C20    4 N1  1H20 2H20 3H20 
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1HO1    1 O1  
CONECT     1H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1HO4    1 O4  
CONECT     1H9     1 C9  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    NLX             49
HETSYN     NLX N-METHYLNALOXONIUM
HETNAM     NLX (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-
HETNAM   2 NLX (2-PROPENYL)-MORPHINANIUM
FORMUL      NLX    C20 H24 N1 O4 1+

RESIDUE   NM1     82
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 1H08 2H08 
CONECT      C09    3 C08  C10  C14 
CONECT      C10    3 C09  C11  H10 
CONECT      C11    3 C10  C12  C51 
CONECT      C12    3 C11  C13  H12 
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 1H23 2H23 
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      O30    2 C05  HO3 
CONECT      O31    2 C06  HO1 
CONECT      C32    4 C07  O33 1H32 2H32 
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 1H41 2H41 
CONECT      C51    3 C11  O52  N53 
CONECT      O52    1 C51 
CONECT      N53    3 C51  C54  H53 
CONECT      C54    4 N53 1H54 2H54 3H54 
CONECT      H04    1 C04 
CONECT      H05    1 C05 
CONECT      H06    1 C06 
CONECT      H07    1 C07 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT      H10    1 C10 
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      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      HO3    1 O30 
CONECT      HO1    1 O31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H53    1 N53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
END
HET    NM1             82
HETSYN     NM1 AHA047
HETNAM     NM1 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-
HETNAM   2 NM1 PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-
HETNAM   3 NM1 METHYL-BENZAMIDE
FORMUL      NM1    C34 H37 N3 O7 S1

RESIDUE   NMA     41
CONECT      C4     3 C4A  C5   C3  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P    C5A 
CONECT      C5A    4 O4P  C5  1H5A 2H5A 
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  1H2A 2H2A 3H2A 
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  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HN     1 N   
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
xxCONECT      HO8    1 O8  
END
HET    NMA             41
HETSYN     NMA N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE
HETNAM     NMA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 NMA YLMETHYL]-2-METHYLALANINE
FORMUL      NMA    C12 H19 N2 O7 P1

RESIDUE   NMB     75
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 1H08 2H08 
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 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 1H23 2H23 
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      O30    2 C05  HO3 
CONECT      O31    2 C06  HO1 
CONECT      C32    4 C07  O33 1H32 2H32 
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 1H41 2H41 
CONECT      H04    1 C04 
CONECT      H05    1 C05 
CONECT      H06    1 C06 
CONECT      H07    1 C07 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
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      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      HO3    1 O30 
CONECT      HO1    1 O31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
END
HET    NMB             75
HETNAM     NMB 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]
HETNAM   2 NMB THIADIAZEPANE-4,5-DIOL
FORMUL      NMB    C32 H34 N2 O6 S1

RESIDUE   NMC     20
CONECT      N      3 CN   CA   H   
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CN     4 N    CX1 1HCN 2HCN 
CONECT      CX1    4 CN   CX2  CX3 HCX1 
CONECT      CX2    4 CX1  CX3 1HC2 2HC2 
CONECT      CX3    4 CX1  CX2 1HC3 2HC3 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HCN    1 CN  
CONECT     2HCN    1 CN  
CONECT     HCX1    1 CX1 
CONECT     1HC2    1 CX2 
CONECT     2HC2    1 CX2 
CONECT     1HC3    1 CX3 
CONECT     2HC3    1 CX3 
xxCONECT      HXT    1 OXT 
END
HET    NMC             20
HETNAM     NMC N-CYCLOPROPYLMETHYL GLYCINE
FORMUL      NMC    C6 H11 N1 O2

RESIDUE   NMD     72
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
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*  N2*  C1*  H2* 
CONECT      N2*    3 C2*  C7B *HN2 
CONECT      C1*    4 O4*  C2*  N9A  H1* 
CONECT      N9A    3 C1*  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  C11  H6A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  H2A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT      C11    4 N6A  C1  1H11 2H11 
CONECT      C1     3 C11  C9   C2  
CONECT      C9     3 C1   C8   C10 
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   H6  
CONECT      C2     3 C1   C3   H2  
CONECT      C10    3 C9   C5   C4  
CONECT      C5     3 C6   C10  H5  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C10  C3   H4  
CONECT      C7B    3 N2*  O7B  C6B 
CONECT      O7B    1 C7B 
CONECT      C6B    3 C7B  C5B  C1B 
CONECT      C5B    3 C6B  C4B  H5B 
CONECT      C4B    3 C5B  O2M  C3B 
CONECT      O2M    2 C4B  C2M 
CONECT      C2M    4 O2M 1H2M 2H2M 3H2M 
CONECT      C3B    3 C4B  C2B  H3B 
CONECT      C1B    3 C6B  C2B  H1B 
CONECT      C2B    3 C3B  C1B  O1M 
CONECT      O1M    2 C2B  C1M 
CONECT      C1M    4 O1M 1H1M 2H1M 3H1M 
CONECT      O5*    2 C5* *HO5 
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    1 C1M 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT     *HN2    1 N2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H1B    1 C1B 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8A    1 C8A 
CONECT      H2A    1 C2A 
CONECT      H6A    1 N6A 
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    NMD             72
HETNAM     NMD N-NAPHTHALEN-1-YLMETHYL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'
HETNAM   2 NMD -DEOXY-ADENOSINE
FORMUL      NMD    C30 H30 N6 O6

RESIDUE   NME      7
CONECT      N      3 C   1HN  2HN  
CONECT      C      4 N   1H   2H   3H   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
END
HET    NME              7
HETNAM     NME METHYLAMINE
FORMUL      NME    C1 H5 N1

RESIDUE   NMG     15
CONECT      CG     3 CD   O1   O2  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    2 CZ   HH2 
CONECT      O1     2 CG   HO1 
CONECT      O2     1 CG  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT      HH2    1 NH2 
CONECT      HNE    1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
xxCONECT      HO1    1 O1  
END
HET    NMG             15
HETSYN     NMG N-[AMINO(IMINO)METHYL]GLYCINE
HETNAM     NMG GUANIDINO ACETATE
FORMUL      NMG    C3 H7 N3 O2

RESIDUE   NMH     27
CONECT      C7     4 C6  1HC7 2HC7 3HC7 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      C5     4 C6   C4  1HC5 2HC5 
CONECT      C4     4 C5   C3  1HC4 2HC4 
CONECT      C3     4 C4   C2  1HC3 2HC3 
CONECT      C2     4 C3   C1   N    HC2 
CONECT      C1     4 C2  1HC1 2HC1 3HC1 
CONECT      N      3 C2   C    HN* 
CONECT      C      3 N    O    HC* 
CONECT      O      1 C   
CONECT      HC*    1 C   
CONECT      HN*    1 N   
CONECT      HC2    1 C2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
END
HET    NMH             27
HETNAM     NMH (R)-N-(1-METHYL-HEXYL)-FORMAMIDE
FORMUL      NMH    C8 H17 N1 O1

RESIDUE   NML     12
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   HN3  C3  
CONECT      C3     4 N3  1H3  2H3  3H3  
CONECT      HN3    1 N3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    NML             12
HETNAM     NML N-METHYLACETAMIDE
FORMUL      NML    C3 H7 N1 O1

RESIDUE   NMN     38
CONECT      O3P    1 P   
CONECT      P      4 O3P  O1P  O2P  O5R 
CONECT      O1P    2 P   OH1P 
CONECT      O2P    2 P   OH2P 
CONECT      O5R    2 P    C5R 
CONECT      C5R    4 O5R  C4R 1H5R 2H5R 
CONECT      C4R    4 C5R  O4R  C3R CH4R 
CONECT      O4R    2 C4R  C1R 
CONECT      C3R    4 C4R  O3R  C2R CH3R 
CONECT      O3R    2 C3R OH3R 
CONECT      C2R    4 C3R  O2R  C1R CH2R 
CONECT      O2R    2 C2R OH2R 
CONECT      C1R    4 O4R  C2R  N1  CH1R 
CONECT      N1     3 C1R  C2   C6  
CONECT      C2     3 N1   C3   HC2 
CONECT      C3     3 C2   C7   C4  
CONECT      C7     3 C3   O7   N7  
CONECT      O7     1 C7  
CONECT      N7     3 C7  1HN7 2HN7 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 N1   C5   HC6 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC2    1 C2  
CONECT     CH1R    1 C1R 
CONECT     CH2R    1 C2R 
CONECT     OH2R    1 O2R 
CONECT     CH3R    1 C3R 
CONECT     OH3R    1 O3R 
CONECT     CH4R    1 C4R 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
xxCONECT     OH1P    1 O1P 
xxCONECT     OH2P    1 O2P 
END
HET    NMN             38
HETSYN     NMN NICOTINAMIDE MONONUCLEOTIDE
HETNAM     NMN BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
FORMUL      NMN    C11 H16 N2 O8 P1 1+

RESIDUE   NMO      2
CONECT      N      1 O   
CONECT      O      1 N   
END
HET    NMO              2
HETNAM     NMO NITROGEN MONOXIDE
FORMUL      NMO    N1 O1

RESIDUE   NMP     59
CONECT      S27    2 C26  H27 
CONECT      C26    4 S27  C25 1H26 2H26 
CONECT      C25    4 C26  C24 1H25 2H25 
CONECT      C24    4 C25  N23 1H24 2H24 
CONECT      N23    3 C24  C20  H23 
CONECT      C20    3 N23  O21  C19 
CONECT      O21    1 C20 
CONECT      C19    4 C20  C22  N18  H19 
CONECT      C22    4 C19 1H22 2H22 3H22 
CONECT      N18    3 C19  C16  H18 
CONECT      C16    3 N18  O17  C15 
CONECT      O17    1 C16 
CONECT      C15    4 C16  N14 1H15 2H15 
CONECT      N14    3 C15  C6   H14 
CONECT      C6     3 N14  O7   C5  
CONECT      O7     1 C6  
CONECT      C5     4 C6   N4   C8   H5  
CONECT      N4     3 C5   C2   H4  
CONECT      C2     3 N4   N3   N1  
CONECT      N3     3 C2  1H3  2H3  
CONECT      N1     2 C2   H1  
CONECT      C8     4 C5   C9   C13  H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C8   C12 1H13 2H13 
CONECT      H1     1 N1  
CONECT     1H3     1 N3  
CONECT     2H3     1 N3  
CONECT      H4     1 N4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H14    1 N14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H18    1 N18 
CONECT      H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H23    1 N23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 S27 
END
HET    NMP             59
HETNAM     NMP 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-
HETNAM   2 NMP ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
FORMUL      NMP    C17 H32 N6 O3 S1

RESIDUE   NMQ     39
CONECT     BE      4 F1   F2   F3   OB3 
CONECT      F1     1BE   
CONECT      F2     1BE   
CONECT      F3     1BE   
CONECT      PB     4 OB1  OB2  OB3  OA3 
CONECT      OB1    1 PB  
CONECT      OB2    2 PB  2HOB 
CONECT      OB3    2BE    PB  
CONECT      OA3    2 PB   PA  
CONECT      PA     4 OA3  OA1  OA2  OE2 
CONECT      OA1    2 PA  2HOA 
CONECT      OA2    1 PA  
CONECT      OE2    2 PA   CA1 
CONECT      NA3    3 CA2  C1   CA3 
CONECT      CA2    4 NA3  CA1 1HA2 2HA2 
CONECT      CA1    4 OE2  CA2 1HA1 2HA1 
CONECT      C1     3 NA3  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   N2  
CONECT      N2     3 C2   O2A  O2B 
CONECT      O2A    1 N2  
CONECT      O2B    1 N2  
CONECT      CA3    4 NA3 1HA3 2HA3 3HA3 
xxCONECT     2HOB    1 OB2 
xxCONECT     2HOA    1 OA1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     3HA3    1 CA3 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    NMQ             39
HETNAM     NMQ N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM
HETNAM   2 NMQ TRIFLUORIDE
FORMUL      NMQ    C9 H13 N2 O9 BE1 F3 P2

RESIDUE   NMS     47
CONECT      P      4 O5*  O3P  O2P  O1P 
CONECT      O2P    2 P   2HOP 
CONECT      O1P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 O6'  C3*  C1*  H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O6'    2 C2*  C7' 
CONECT      C7'    4 O6'  C8' 1H7' 2H7' 
CONECT      C8'    3 C7'  N9'  O8' 
CONECT      O8'    1 C8' 
CONECT      N9'    3 C8'  C10  H9' 
CONECT      C10    4 N9' 1H10 2H10 3H10 
CONECT      O3P    2 P   3HOP 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H9'    1 N9' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HN3    1 N3  
END
HET    NMS             47
HETNAM     NMS 1-(O2-(2-METHYLAMINO-2-OXO-ETHYL)-O5-HYDROXYPHOSPHINYL
HETNAM   2 NMS -BETA-D-RIBOFURANOSYL)THYMINE
FORMUL      NMS    C13 H20 N3 O10 P1

RESIDUE   NMT     46
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O3P    2 P   3HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 O6'  C3*  C1*  H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O6'    2 C2*  C7' 
CONECT      C7'    4 O6'  N8'  O7'  H7' 
CONECT      N8'    3 C7'  C9'  H8' 
CONECT      C9'    4 N8' 1H9' 2H9' 3H9' 
CONECT      O7'    2 C7'  H1  
CONECT      O1P    1 P   
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     3H9'    1 C9' 
CONECT      H8'    1 N8' 
CONECT      H7'    1 C7' 
CONECT      H1     1 O7' 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HN3    1 N3  
xxCONECT     2HOP    1 O2P 
END
HET    NMT             46
HETNAM     NMT 1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D-
HETNAM   2 NMT RIBOFURANOSYL)THYMINE
FORMUL      NMT    C12 H20 N3 O10 P1

RESIDUE   NMU     11
CONECT      C1     3 N3   O2   N4  
CONECT      O2     1 C1  
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      N4     3 C1   HN4  C5  
CONECT      C5     4 N4  1H5  2H5  3H5  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN4    1 N4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    NMU             11
HETNAM     NMU N-METHYLUREA
FORMUL      NMU    C2 H6 N2 O1

RESIDUE   NMX     88
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AC5  AN9  
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9  AH8  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AC2* AO4* AH1* 
CONECT     AC2*    4AC1* AC3* AO2* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC3*    4AC2* AC4* AO3* AH3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     1AP3* 
CONECT     AO8     2AP3* 8HOA 
CONECT     AO9     2AP3* 9HOA 
CONECT     AC4*    4AC3* AC5* AO4* AH4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* AH51 AH52 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO1  AO2  AO3  
CONECT     AO1     1AP1  
CONECT     AO2     2AP1  2HOA 
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO4  AO5  AO6  
CONECT     AO4     1AP2  
CONECT     AO5     2AP2  5HOA 
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC10 PC12 PC13 PC14 
CONECT     PC12    4AO6  PC11 1H12 2H12 
CONECT     PC13    4PC11 1H13 2H13 3H13 
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H10 
CONECT     PO10    2PC10  HO1 
CONECT     PC9     3PC10 PO9  PN8  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  IC1  1H2  2H2  
CONECT     IC1     4PC2  IN1  1HI1 2HI1 
CONECT     IN1     3IC1  IO1  IO2  
CONECT     IO1     1IN1  
CONECT     IO2     1IN1  
CONECT     AH2     1AC2  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH8     1AC8  
CONECT     AH1*    1AC1* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH3*    1AC3* 
xxCONECT     8HOA    1AO8  
xxCONECT     9HOA    1AO9  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
xxCONECT     5HOA    1AO5  
CONECT     1H12    1PC12 
CONECT     2H12    1PC12 
CONECT     1H13    1PC13 
CONECT     2H13    1PC13 
CONECT     3H13    1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H10    1PC10 
CONECT      HO1    1PO10 
CONECT      HN8    1PN8  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT      HN4    1PN4  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1HI1    1IC1  
CONECT     2HI1    1IC1  
END
HET    NMX             88
HETNAM     NMX NITROMETHYLDETHIA COENZYME A
FORMUL      NMX    C22 H37 N8 O18 P3

RESIDUE   NMY     88
CONECT      C1     4 O1   C2   O5   H1  
CONECT      O1     2 C1   C10 
CONECT      C2     4 C1   N2   C3   H2  
CONECT      N2     3 C2  1HN2 2HN2 
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   N6  1H6  2H6  
CONECT      C7     4 N7   C12  C8   H7  
CONECT      N7     3 C7  1H7  2H7  
CONECT      C12    4 C7   C11  O12  H12 
CONECT      C11    4 C12  O11  C10  H11 
CONECT      O11    2 C11  C13 
CONECT      C10    4 O1   C11  C9   H10 
CONECT      C9     4 C10  N9   C8   H9  
CONECT      N9     3 C9  1H9  2H9  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C13    4 O11  C14  O16  H13 
CONECT      C14    4 C13  C15  O14  H14 
CONECT      C15    4 C14  C16  O18  H15 
CONECT      C16    4 C15  O16  C17  H16 
CONECT      O16    2 C13  C16 
CONECT      C17    4 C16  O17 1H17 2H17 
CONECT      C21    4 C20  C22  O21  H21 
CONECT      C20    4 C21  C19  O20  H20 
CONECT      C19    4 C20  C18  N23  H19 
CONECT      C18    4 C19  O18  O22  H18 
CONECT      O18    2 C15  C18 
CONECT      C22    4 C21  O22  C23  H22 
CONECT      O22    2 C18  C22 
CONECT      C23    4 C22  N19 1H23 2H23 
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      O14    2 C14 1HO4 
CONECT      O20    2 C20 2HO2 
CONECT      O21    2 C21 1HO2 
CONECT      O17    2 C17  H17 
CONECT      O12    2 C12 2HO1 
CONECT      N19    3 C23 1H19 2H19 
CONECT      N23    3 C19 1HN3 2HN3 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H7     1 N7  
CONECT     2H7     1 N7  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT     1H9     1 N9  
CONECT     2H9     1 N9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HO4    1 O14 
CONECT     2HO2    1 O20 
CONECT     1HO2    1 O21 
CONECT      H17    1 O17 
CONECT     2HO1    1 O12 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT     1HN3    1 N23 
CONECT     2HN3    1 N23 
END
HET    NMY             88
HETSYN     NMY MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN
HETNAM     NMY NEOMYCIN
FORMUL      NMY    C23 H46 N6 O13

RESIDUE   NN1     56
CONECT      C4     3 O3   C6   C7  
CONECT      C5     4 S1  1H5  2H5  3H5  
CONECT      C6     3 C4  CL1   C9  
CONECT      C7     3 C4   C8   H7  
CONECT      C8     3 C7   C10  H8  
CONECT      C10    3 C8   C9   F1  
CONECT      C15    4 C20  N4   C16  H15 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C20    4 C15  C19  C21  H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23  S1   C24 
CONECT      C24    4 C22  C16 1H24 2H24 
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   O3   C14  C3  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O3     2 C4   C2  
CONECT      C14    3 C2   N4   O1  
CONECT      O1     1 C14 
CONECT      N4     3 C15  C14  HN4 
CONECT      C16    4 C15  C17  C24  H16 
CONECT      C18    4 C17  C19  C23  H18 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C23    4 C22  C18 1H23 2H23 
CONECT      S1     4 C5   C22  O4   O2  
CONECT      O2     1 S1  
CONECT      O4     1 S1  
CONECT      C9     3 C6   C10  H9  
CONECT     CL1     1 C6  
CONECT      F1     1 C10 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HN4    1 N4  
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H9     1 C9  
END
HET    NN1             56
HETNAM     NN1 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,
HETNAM   2 NN1 7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE
FORMUL      NN1    C21 H27 N1 O4 CL1 F1 S1

RESIDUE   NN2     48
CONECT      C4     3 C9   S10  C5  
CONECT      C5     3 C4   C6   N3  
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      N3     2 C5   C2  
CONECT      F21    1 C15 
CONECT      C15    3 F21  C20  C16 
CONECT      C20    3 C15  C19  H20 
CONECT      C19    3 C20  C22  C18 
CONECT      C22    3 C19  C1   O23 
CONECT      O23    2 C22 HO23 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C19  C17  N14 
CONECT      N14    3 C18  C27  C24 
CONECT      C24    4 N14  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C30  C29  H26 
CONECT      C30    4 C26  C29 1H30 2H30 
CONECT      C29    4 C26  C30 1H29 2H29 
CONECT      C27    3 N14  O28  C1  
CONECT      O28    1 C27 
CONECT      C1     3 C22  C27  C2  
CONECT      C2     3 N3   C1   N11 
CONECT      N11    3 C2   S10 HN11 
CONECT      S10    4 C4   N11  O12  O13 
CONECT      O13    1 S10 
CONECT      O12    1 S10 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H20    1 C20 
CONECT     HO23    1 O23 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     HN11    1 N11 
END
HET    NN2             48
HETNAM     NN2 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-
HETNAM   2 NN2 BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)
HETNAM   3 NN2 -ONE
FORMUL      NN2    C21 H18 N3 O4 F1 S1

RESIDUE   NN3     54
CONECT      C4     4 C7   C5   C3   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C1  1H6  2H6  
CONECT      C11    3 C10  C12  N14 
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      C8     3 C1   N14  O27 
CONECT      C10    3 C11  S9   C15 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  S9   C16 
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      O27    1 C8  
CONECT      C1     4 C6   C8   C2   H1  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      N14    3 C11  C8   C22 
CONECT      C22    4 N14  C23  C24  H22 
CONECT      C24    4 C22 1H24 2H24 3H24 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C15    3 C10  O26  O25 
CONECT      O26    1 C15 
CONECT      O25    2 C15 HO25 
CONECT      S9     2 C10  C13 
CONECT      C16    3 C13  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      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H12    1 C12 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
xxCONECT     HO25    1 O25 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
END
HET    NN3             54
HETNAM     NN3 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}
HETNAM   2 NN3 -5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
FORMUL      NN3    C22 H27 N1 O3 S1

RESIDUE   NN4     58
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C9   C6   H5  
CONECT      C6     4 C5   C1  1H6  2H6  
CONECT      C7     4 C10  C1  1H7  2H7  
CONECT      C8     4 C3   C10 1H8  2H8  
CONECT      C10    4 C7   C8   C9   H10 
CONECT      C15    3 C16  N11  O17 
CONECT      C20    4 C16 1H20 2H20 3H20 
CONECT      C21    3 C26  C22  O18 
CONECT      C22    3 C21  C23  H22 
CONECT      C24    3 O27  C25  C23 
CONECT      C26    3 C21  C25  H26 
CONECT      C28    4 O27 1H28 2H28 3H28 
CONECT      O17    1 C15 
CONECT      N11    3 C15  C9  HN11 
CONECT      C9     4 C5   C10  N11  H9  
CONECT      C3     4 C4   C8   C2   H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C6   C7   C2   C12 
CONECT      C12    3 C1   O14  N13 
CONECT      O14    1 C12 
CONECT      N13    3 C12 1H13 2H13 
CONECT      C16    4 C15  C20  O18  C19 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      O18    2 C21  C16 
CONECT      C25    3 C24  C26  H25 
CONECT      O27    2 C24  C28 
CONECT      C23    3 C22  C24  H23 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H22    1 C22 
CONECT      H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     HN11    1 N11 
CONECT      H9     1 C9  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H25    1 C25 
CONECT      H23    1 C23 
END
HET    NN4             58
HETNAM     NN4 (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-
HETNAM   2 NN4 METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE
FORMUL      NN4    C22 H30 N2 O4

RESIDUE   NNH     24
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  1HB  2HB  
CONECT      CG     4 CB   ND  1HG  2HG  
CONECT      ND     3 CG   CE   HD  
CONECT      CE     3 ND   NH1  NH2 
CONECT      NH1    3 CE   OH1  HH1 
CONECT      NH2    2 CE   HH2 
CONECT      OH1    2 NH1  HO1 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HD     1 ND  
CONECT      HH1    1 NH1 
CONECT      HH2    1 NH2 
CONECT      HO1    1 OH1 
xxCONECT      HXT    1 OXT 
END
HET    NNH             24
HETNAM     NNH NOR-N-OMEGA-HYDROXY-L-ARGININE
FORMUL      NNH    C5 H12 N4 O3

RESIDUE   NNO     16
CONECT      N1     3 C2   C6   O3  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   O4  
CONECT      C7     3 C3   O1   O2  
CONECT      O1     1 C7  
CONECT      O2     2 C7   HO2 
CONECT      O4     2 C6   HO4 
CONECT      O3     1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
xxCONECT      HO2    1 O2  
CONECT      HO4    1 O4  
END
HET    NNO             16
HETNAM     NNO 6-HYDROXYISONICOTINIC ACID N-OXIDE
FORMUL      NNO    C6 H5 N1 O4

RESIDUE   NNS     20
CONECT      C      4 C7  1H1  2H1  3H1  
CONECT      C1     3 C2   C6   N   
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   O    C5  
CONECT      O      2 C4   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      N      3 C1   C7   H1  
CONECT      C7     3 C    N    O1  
CONECT      O1     1 C7  
CONECT     1H1     1 C   
CONECT     2H1     1 C   
CONECT     3H1     1 C   
CONECT      H1     1 N   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 O   
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    NNS             20
HETSYN     NNS PARACETAMOL
HETNAM     NNS 4-ACETYL-AMINOPHENOL
FORMUL      NNS    C8 H9 N1 O2

RESIDUE   NO       2
CONECT      N      1 O   
CONECT      O      1 N   
END
HET    NO               2
HETNAM     NO  NITROGEN OXIDE
FORMUL      NO     N1 O1

RESIDUE   NO2      3
CONECT      N      2 O1   O2  
CONECT      O1     1 N   
CONECT      O2     1 N   
END
HET    NO2              3
HETNAM     NO2 NITRITE ION
FORMUL      NO2    N1 O2 1-

RESIDUE   NO3      4
CONECT      N      3 O1   O2   O3  
CONECT      O1     1 N   
CONECT      O2     1 N   
CONECT      O3     1 N   
END
HET    NO3              4
HETNAM     NO3 NITRATE ION
FORMUL      NO3    N1 O3 1-

RESIDUE   NOA     25
CONECT      C      3 CA   O    OXT 
CONECT      CA     4 C    O1  1HA  2HA  
CONECT      C1     3 O1   C2   C1A 
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      OXT    2 C    HXT 
CONECT      O1     2 CA   C1  
CONECT     1HA     1 CA  
CONECT     2HA     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  
xxCONECT      HXT    1 OXT 
END
HET    NOA             25
HETNAM     NOA NAPHTHYLOXYACETIC ACID
FORMUL      NOA    C12 H10 O3

RESIDUE   NOC     34
CONECT      C6*    4 O6*  C4* 1H6* 2H6* 
CONECT      O6*    2 C6* HO6* 
CONECT      C5*    4 C4*  C1* 1H5* 2H5* 
CONECT      C4*    4 C6*  C5*  C3* HC4* 
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 C5*  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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   HC2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HC2    1 C2  
CONECT      HC8    1 C8  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HC1*    1 C1* 
CONECT     HO2*    1 O2* 
CONECT     HC2*    1 C2* 
CONECT     HC3*    1 C3* 
CONECT     HO3*    1 O3* 
CONECT     HC4*    1 C4* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     HO6*    1 O6* 
END
HET    NOC             34
HETSYN     NOC NEPLANOCIN
HETNAM     NOC 3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1,
HETNAM   2 NOC 2-DIOL
FORMUL      NOC    C11 H15 N5 O3

RESIDUE   NOD     75
CONECT      C1     3 C2   C20  H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O4  
CONECT      O4     2 C4   C21 
CONECT      C5     3 C4   C6   C20 
CONECT      C6     3 C5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     3 C6   C8   C18 
CONECT      C8     3 C7   C9   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     3 C8   C10  C16 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  C1* 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C15  O12  C13 
CONECT      O12    2 C12 2HO1 
CONECT      C13    3 C12  C14  O13 
CONECT      O13    1 C13 
CONECT      C14    4 C13  O14 1H14 2H14 
CONECT      O14    2 C14 4HO1 
CONECT      C15    4 C12  C16 1H15 2H15 
CONECT      C16    3 C9   C15  C17 
CONECT      C17    3 C16  C18  O17 
CONECT      O17    2 C17 7HO1 
CONECT      C18    3 C7   C17  C19 
CONECT      C19    3 C18  C20  O19 
CONECT      O19    1 C19 
CONECT      C20    3 C1   C5   C19 
CONECT      C21    4 O4  1H21 2H21 3H21 
CONECT      C1*    4 O10  C2*  O5*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  N3*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C5*    4 C4*  C6*  O5*  H5* 
CONECT      O5*    2 C1*  C5* 
CONECT      C6*    4 C5* 1H6* 2H6* 3H6* 
CONECT      N3*    3 C3* HN3*  C53 
CONECT      O16    2 H16  C63 
CONECT      C63    4 O16  C53 1H63 2H63 
CONECT      C53    4 N3*  C63 1H53 2H53 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO8    1 O8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     2HO1    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     4HO1    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     7HO1    1 O17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     3H6*    1 C6* 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     HN3*    1 N3* 
CONECT      H16    1 O16 
END
HET    NOD             75
HETNAM     NOD N-ETHYLHYDROXY-DOXORUBICIN
FORMUL      NOD    C29 H33 N1 O12

RESIDUE   NOE      9
CONECT      C1     4 C2   N   1HC1 2HC1 
CONECT      C2     4 C1  1HC2 2HC2 3HC2 
CONECT      N      2 C1   O1  
CONECT      O1     1 N   
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     3HC2    1 C2  
END
HET    NOE              9
HETNAM     NOE NITROSOETHANE
FORMUL      NOE    C2 H5 N1 O1

RESIDUE   NOG     51
CONECT      C1     4 C2   C10 1HC1 2HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C7   C9   C14  HC8 
CONECT      C9     4 C8   C10  C11  HC9 
CONECT      C10    4 C1   C5   C9  CH10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15 CH14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  O17 
CONECT      C18    4 C13  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    2 C17  C21 
CONECT      C21    2 C20 CH21 
CONECT      O3     1 C3  
CONECT      O17    2 C17 OH17 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC4    1 C4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT     CH10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     CH14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     CH21    1 C21 
CONECT     OH17    1 O17 
END
HET    NOG             51
HETSYN     NOG NORGESTREL
HETNAM     NOG 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN
HETNAM   2 NOG -3-ONE
FORMUL      NOG    C21 H28 O2

RESIDUE   NOJ     24
CONECT      C1     4 C2   N5  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   N5   H5  
CONECT      N5     3 C1   C5   HN5 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT     1H1     1 C1  
CONECT     2H1     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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    NOJ             24
HETNAM     NOJ 1-DEOXYNOJIRIMYCIN
FORMUL      NOJ    C6 H13 N1 O4

RESIDUE   NOL     93
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C13  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      C13    4 C2   O15 1H13 2H13 
CONECT      O15    2 C13  C17 
CONECT      C17    3 O15  O89  N19 
CONECT      N19    3 C17  C21 HN19 
CONECT      C21    4 N19  C23  C75  H21 
CONECT      C23    3 C21  O73  N25 
CONECT      N25    3 C23  C27 HN25 
CONECT      C27    4 N25  C58  C29  H27 
CONECT      C29    3 C27  N31  O56 
CONECT      N31    3 C29  C33 HN31 
CONECT      C33    4 N31  C35  C41  H33 
CONECT      C35    4 C33  O39 1H35 2H35 
CONECT      O39    2 C35 HO39 
CONECT      C41    4 C33  C43 1H41 2H41 
CONECT      C43    4 C41  C51  C45  H43 
CONECT      C45    4 C43  C47 1H45 2H45 
CONECT      C47    4 C45  N49 1H47 2H47 
CONECT      N49    3 C47  C51 HN49 
CONECT      C51    3 C43  N49  O54 
CONECT      O54    1 C51 
CONECT      O56    1 C29 
CONECT      C58    4 C27  C60 1H58 2H58 
CONECT      C60    4 C58  C62  C66  H60 
CONECT      C62    4 C60  C63 1H62 2H62 
CONECT      C63    4 C62  C64 1H63 2H63 
CONECT      C64    4 C63  C65 1H64 2H64 
CONECT      C65    4 C64  C66 1H65 2H65 
CONECT      C66    4 C60  C65 1H66 2H66 
CONECT      O73    1 C23 
CONECT      C75    4 C21  O79  C77  H75 
CONECT      C77    4 C75 1H77 2H77 3H77 
CONECT      O79    2 C75  C81 
CONECT      C81    4 O79  C85  C87  C83 
CONECT      C83    4 C81 1H83 2H83 3H83 
CONECT      C85    4 C81 1H85 2H85 3H85 
CONECT      C87    4 C81 1H87 2H87 3H87 
CONECT      O89    1 C17 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     HN19    1 N19 
CONECT      H21    1 C21 
CONECT     HN25    1 N25 
CONECT      H27    1 C27 
CONECT     HN31    1 N31 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     HO39    1 O39 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H43    1 C43 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     HN49    1 N49 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT      H60    1 C60 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT      H75    1 C75 
CONECT     1H77    1 C77 
CONECT     2H77    1 C77 
CONECT     3H77    1 C77 
CONECT     1H83    1 C83 
CONECT     2H83    1 C83 
CONECT     3H83    1 C83 
CONECT     1H85    1 C85 
CONECT     2H85    1 C85 
CONECT     3H85    1 C85 
CONECT     1H87    1 C87 
CONECT     2H87    1 C87 
CONECT     3H87    1 C87 
END
HET    NOL             93
HETNAM     NOL N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-
HETNAM   2 NOL CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-
HETNAM   3 NOL 3-YL]METHYL}ETHYL]-L-ALANINAMIDE
FORMUL      NOL    C32 H50 N4 O7

RESIDUE   NOM     34
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   O2  
CONECT      C6     3 C1   C5   HC6 
CONECT      C10    3 C3   C9   O4  
CONECT      C9     3 C10  C8   C13 
CONECT      C8     3 C9   C7   C11 
CONECT      C7     3 C4   C8   O3  
CONECT      O3     1 C7  
CONECT      O4     1 C10 
CONECT      O2     2 C5   HO2 
CONECT      C13    4 C9   C14  O6  HC13 
CONECT      C14    4 C13  O1   C15 HC14 
CONECT      O1     2 C14  C11 
CONECT      C11    4 C8   O1   C12 HC11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  O5   O6  
CONECT      O5     1 C16 
CONECT      O6     2 C13  C16 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC6    1 C6  
CONECT      HO2    1 O2  
CONECT     HC11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     HC13    1 C13 
CONECT     HC14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    NOM             34
HETSYN     NOM NANAOMYCIN D
HETNAM     NOM 7-HYDROXY-5-METHYL-3,3A,5,11B-TETRAHYDRO-1,4-DIOXA-
HETNAM   2 NOM CYCLOPENTA[A]ANTHRACENE-2,6,11-TRIONE
FORMUL      NOM    C16 H12 O6

RESIDUE   NON     32
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      O1     1 C1  
CONECT      O2     2 C1   CM  
CONECT      CM     4 O2  1HM  2HM  3HM  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    NON             32
HETNAM     NON METHYL NONANOATE (ESTER)
FORMUL      NON    C10 H20 O2

RESIDUE   NOP     27
CONECT      N1     3 C2   C6   O1  
CONECT      O1     1 N1  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    3 C4   O4A  H4A 
CONECT      O4A    1 C4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    NOP             27
HETNAM     NOP PYRIDOXAL-5'-PHOSPHATE-N-OXIDE
FORMUL      NOP    C8 H10 N1 O7 P1

RESIDUE   NOQ     50
CONECT      C2     3 C6   H2   C3  
CONECT      C3     3 C2   O1   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C7   H5  
CONECT      C6     3 C2   C7   H6  
CONECT      C7     3 C5   C6   S8  
CONECT      O1     2 C3   C44 
CONECT      C11    4 C20 1H11 2H11  N10 
CONECT      N10    3 C11 HN10  C18 
CONECT      C18    3 N10  O19  C12 
CONECT      O19    1 C18 
CONECT      C12    4 C18  H12  C16  C13 
CONECT      C16    4 C12 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C15 
CONECT      C15    4 C17 1H15 2H15  C14 
CONECT      C14    4 C15 1H14 2H14  C13 
CONECT      C13    4 C12  C14  H13  C30 
CONECT      C30    4 C13 1H30 2H30  S8  
CONECT      S8     4 C7   C30  O9   O41 
CONECT      O9     1 S8  
CONECT      O41    1 S8  
CONECT      C44    4 O1  1H44 2H44 3H44 
CONECT      C20    4 C11  N21 1H20 2H20 
CONECT      N21    3 C20 1H21 2H21 
CONECT     1H21    1 N21 
CONECT     2H21    1 N21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     HN10    1 N10 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
END
HET    NOQ             50
HETNAM     NOQ (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)
HETNAM   2 NOQ SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE
FORMUL      NOQ    C17 H26 N2 O4 S1

RESIDUE   NOR     42
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CH   CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HZ  2HZ  
CONECT      CH     4 CA   C    OH   HC  
CONECT      OH     2 CH   HH  
CONECT      C      3 CH   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    CM  
CONECT      CM     4 O2   CM1  CM2  HM  
CONECT      CM1    4 CM  1HM1 2HM1 3HM1 
CONECT      CM2    4 CM  1HM2 2HM2 3HM2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT      HC     1 CH  
CONECT      HH     1 OH  
CONECT      HM     1 CM  
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
END
HET    NOR             42
HETNAM     NOR CYCLOHEXYL-NORSTATINE
FORMUL      NOR    C13 H25 N1 O3

RESIDUE   NOS     31
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   O6   C5  
CONECT      O6     2 C6   HO6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
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* *HO2 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      H2     1 C2  
CONECT      HO6    1 O6  
CONECT      H8     1 C8  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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    NOS             31
HETNAM     NOS INOSINE
FORMUL      NOS    C10 H12 N4 O5

RESIDUE   NOV     80
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT      O1     2 C1   C27 
CONECT      N1     3 C12 1HN1 2HN1 
CONECT      C12    3 N1   O4   O5  
CONECT      O4     1 C12 
CONECT      O5     2 C12  C28 
CONECT      C27    4 O1   C28  C31  H27 
CONECT      C28    4 O5   C27  C29  H28 
CONECT      C29    4 C28  C30  O6   H29 
CONECT      O6     2 C29  HO6 
CONECT      C30    4 C29  O7   O8   H30 
CONECT      O7     2 C30  C31 
CONECT      C31    4 C27  O7   C23  C26 
CONECT      C23    4 C31 1H23 2H23 3H23 
CONECT      C26    4 C31 1H26 2H26 3H26 
CONECT      O8     2 C30  C3  
CONECT      C3     3 O8   C4   C11 
CONECT      C4     3 C3   C5   C2  
CONECT      C2     4 C4  1H2  2H2  3H2  
CONECT      C5     3 C4   C9   O10 
CONECT      C9     3 C5   C8   C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C3   C10  H11 
CONECT      O10    2 C5   C6  
CONECT      C6     3 O10  C7   O11 
CONECT      O11    1 C6  
CONECT      C7     3 C6   C8   N2  
CONECT      C8     3 C9   C7   O9  
CONECT      O9     2 C8   HO9 
CONECT      N2     3 C7   C13  HN2 
CONECT      C13    3 N2   C14  O2  
CONECT      O2     1 C13 
CONECT      C14    3 C13  C15  C19 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  C20 
CONECT      C17    3 C16  C18  O3  
CONECT      O3     2 C17  HO3 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C14  C18  H19 
CONECT      C20    4 C16  C21 1H20 2H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C24  C25 
CONECT      C24    4 C22 1H24 2H24 3H24 
CONECT      C25    4 C22 1H25 2H25 3H25 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      HO6    1 O6  
CONECT      H30    1 C30 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      HO9    1 O9  
CONECT      HN2    1 N2  
CONECT      H15    1 C15 
CONECT      HO3    1 O3  
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    NOV             80
HETNAM     NOV NOVOBIOCIN
FORMUL      NOV    C31 H36 N2 O11

RESIDUE   NOX     50
CONECT      N1     4 C2   C6   O7   C8  
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      O7     1 N1  
CONECT      C8     4 N1   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   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  C17  HN6 
CONECT      C17    3 N16  O18  C19 
CONECT      O18    1 C17 
CONECT      C19    4 C17  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  O23  O24 
CONECT      O23    2 C22  HO3 
CONECT      O24    1 C22 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      HN6    1 N16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
xxCONECT      HO3    1 O23 
END
HET    NOX             50
HETNAM     NOX N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE
FORMUL      NOX    C18 H26 N2 O4

RESIDUE   NOY     24
CONECT      O4     2 H4   C4  
CONECT      C4     4 O4   C5   HA   C3  
CONECT      C3     4 C4   C2   H3   O3  
CONECT      O3     2 C3   HB  
CONECT      C2     4 C3   N    O2  2H1  
CONECT      N      3 C2   C7   H   
CONECT      C7     4 N    C5  1H7C 2H7C 
CONECT      C5     4 C4   C7   C6   H5  
CONECT      C6     4 C5  1H6C 2H6C  O6  
CONECT      O2     2 C2  2H2  
CONECT      O6     2 C6  3H6C 
CONECT      H4     1 O4  
CONECT      HA     1 C4  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      HB     1 O3  
CONECT      H      1 N   
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 O6  
CONECT     2H1     1 C2  
CONECT     2H2     1 O2  
END
HET    NOY             24
HETNAM     NOY (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL
FORMUL      NOY    C6 H13 N1 O4

RESIDUE   NP      40
CONECT      C1'    3 C2'  C6'  C1  
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C5'  O4' 
CONECT      O4'    2 C4' 'HO4 
CONECT      C5'    3 C4'  C6'  N5' 
CONECT      N5'    3 C5'  ON1  ON2 
CONECT      ON1    1 N5' 
CONECT      ON2    1 N5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C1     4 C1'  C2  1H1  2H1  
CONECT      C2     3 C1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   O3   O4  
CONECT      O3     1 C9  
CONECT      O4     2 C9   HO4 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT     'HO4    1 O4' 
CONECT      H6'    1 C6' 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN3    1 N3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT      HO4    1 O4  
END
HET    NP              40
HETNAM     NP  4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID
FORMUL      NP     C14 H18 N2 O6

RESIDUE   NP1     30
CONECT      NZ     3 CA  1HNZ 2HNZ 
CONECT      CA     4 NZ   CB  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   NE  1HG  2HG  
CONECT      NE     3 CG   CD   HNE 
CONECT      CD     3 NE   CE1  CE2 
CONECT      CE1    3 CD   CR1  HE1 
CONECT      CE2    3 CD   CR2  NO2 
CONECT      NO2    3 CE2  OC1  OC2 
CONECT      OC1    1 NO2 
CONECT      OC2    1 NO2 
CONECT      CR1    3 CE1  CZ   HR1 
CONECT      CR2    3 CE2  CZ   HR2 
CONECT      CZ     3 CR1  CR2  CM  
CONECT      CM     4 CZ  1HM  2HM  3HM  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HR1    1 CR1 
CONECT      HE1    1 CE1 
CONECT      HNE    1 NE  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HNZ    1 NZ  
CONECT     2HNZ    1 NZ  
CONECT      HR2    1 CR2 
END
HET    NP1             30
HETNAM     NP1 N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE
FORMUL      NP1    C10 H15 N3 O2

RESIDUE   NP2     27
CONECT      NZ     3 CA  1HNZ 2HNZ 
CONECT      CA     4 NZ   CB  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   NE  1HG  2HG  
CONECT      NE     3 CG   CD   HNE 
CONECT      CD     3 NE   CE1  CE2 
CONECT      CE1    3 CD   CR1  HE1 
CONECT      CE2    3 CD   CR2  NO2 
CONECT      NO2    3 CE2  OC1  OC2 
CONECT      OC1    1 NO2 
CONECT      OC2    1 NO2 
CONECT      CR1    3 CE1  CZ   HR1 
CONECT      CR2    3 CE2  CZ   HR2 
CONECT      CZ     3 CR1  CR2  HZ  
CONECT     1HNZ    1 NZ  
CONECT     2HNZ    1 NZ  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HNE    1 NE  
CONECT      HE1    1 CE1 
CONECT      HR1    1 CR1 
CONECT      HZ     1 CZ  
CONECT      HR2    1 CR2 
END
HET    NP2             27
HETNAM     NP2 N-(3-AMINOPROPYL)-2-NITROBENZENAMINE
FORMUL      NP2    C9 H13 N3 O2

RESIDUE   NP3     33
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C5   C2  
CONECT      C5     3 N1   H5   C4  
CONECT      C2     3 N1   H2   C3  
CONECT      C3     3 C2   C4   N3  
CONECT      C4     3 C5   C3   H4  
CONECT      N3     3 C3   ON1  ON2 
CONECT      ON1    1 N3  
CONECT      ON2    1 N3  
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
END
HET    NP3             33
HETNAM     NP3 1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITRO-PYRROL]-5'-
HETNAM   2 NP3 PHOSPHATE
FORMUL      NP3    C9 H13 N2 O8 P1

RESIDUE   NP4     39
CONECT      C1     3 C2   O10  O1  
CONECT      C2     3 C1   C3   C7  
CONECT      O10    2 C1   C16 
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  1H8C 2H8C 
CONECT      C9     3 C8   C10  O5  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 O10  C15 1H16 2H16 
CONECT      O1     1 C1  
CONECT      O3     2 C3   H3  
CONECT      O4     2 C5   HA  
CONECT     CL1     1 C6  
CONECT      O5     1 C9  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H4     1 C4  
CONECT      H3     1 O3  
CONECT      HA     1 O4  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    NP4             39
HETNAM     NP4 (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-
HETNAM   2 NP4 BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE
FORMUL      NP4    C16 H17 O5 CL1

RESIDUE   NP5     39
CONECT      C1     3 O1   O10  C2  
CONECT      O10    2 C1   C16 
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   O3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   O4   C6  
CONECT      C6     3 C5  CL1   C7  
CONECT      C7     3 C2   C6   C8  
CONECT      C8     4 C7  1H8C 2H8C  C9  
CONECT      C9     3 C8   O5   C10 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 O10  C15 1H16 2H16 
CONECT      O1     1 C1  
CONECT      O3     2 C3   H3  
CONECT      O4     2 C5   HA  
CONECT     CL1     1 C6  
CONECT      O5     1 C9  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H4     1 C4  
CONECT      H3     1 O3  
CONECT      HA     1 O4  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    NP5             39
HETNAM     NP5 (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-
HETNAM   2 NP5 BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE
FORMUL      NP5    C16 H17 O5 CL1

RESIDUE   NPA     21
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   N1  
CONECT      C4     3 C3   C5   O3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     3 C7   O4   O5  
CONECT      N1     3 C3   O1   O2  
CONECT      O1     1 N1  
CONECT      O2     1 N1  
CONECT      O3     2 C4   HO3 
CONECT      O4     1 C8  
CONECT      O5     2 C8   HO5 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO3    1 O3  
xxCONECT      HO5    1 O5  
END
HET    NPA             21
HETNAM     NPA 2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID
FORMUL      NPA    C8 H7 N1 O5

RESIDUE   NPB     18
CONECT      B      3 OB1  OB2  CP1 
CONECT      OB1    2 B   1HO1 
CONECT      OB2    2 B   1HO2 
CONECT      CP1    3 B    CP2  CP6 
CONECT      CP2    3 CP1  CP3 1HC2 
CONECT      CP3    3 CP2  NT   CP4 
CONECT      NT     3 CP3  O1   O2  
CONECT      O1     1 NT  
CONECT      O2     1 NT  
CONECT      CP4    3 CP3  CP5 1HC4 
CONECT      CP5    3 CP4  CP6 1HC5 
CONECT      CP6    3 CP1  CP5 1HC6 
CONECT     1HO1    1 OB1 
CONECT     1HO2    1 OB2 
CONECT     1HC2    1 CP2 
CONECT     1HC6    1 CP6 
CONECT     1HC5    1 CP5 
CONECT     1HC4    1 CP4 
END
HET    NPB             18
HETNAM     NPB 3-NITROPHENYLBORONIC ACID
FORMUL      NPB    C6 H6 N1 O4 B1

RESIDUE   NPC     39
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N3   C4  
CONECT      N3     3 C3   O3A  O3B 
CONECT      O3A    1 N3  
CONECT      O3B    1 N3  
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     4 C1   C8  1H7  2H7  
CONECT      C8     3 C7   O8   N9  
CONECT      O8     1 C8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  O15  O16 
CONECT      O15    1 C15 
CONECT      O16    1 C15 
CONECT      H2     1 C2  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN9    1 N9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    NPC             39
HETNAM     NPC 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC
HETNAM   2 NPC ACID ANION
FORMUL      NPC    C14 H17 N2 O6 1-

RESIDUE   NPD     29
CONECT      CN     4 CA  1HCN 2HCN 3HCN 
CONECT      CA     4 CN   CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CE1    3 CD1  CZ1 1HE1 
CONECT      CZ1    3 CE1  CE2 1HZ1 
CONECT      CE2    3 CZ1  CZ2  CD2 
CONECT      CZ2    3 CE2  CH2 1HZ2 
CONECT      CH2    3 CZ2  CZ3 1HH2 
CONECT      CZ3    3 CH2  CE3 1HZ3 
CONECT      CE3    3 CZ3  CD2 1HE3 
CONECT      CD2    3 CG   CE2  CE3 
CONECT      C      3 CA   O    HC  
CONECT      O      1 C   
CONECT      HC     1 C   
CONECT     1HH2    1 CH2 
CONECT     1HE3    1 CE3 
CONECT     1HZ3    1 CZ3 
CONECT     1HZ2    1 CZ2 
CONECT     1HZ1    1 CZ1 
CONECT     1HE1    1 CE1 
CONECT     1HD1    1 CD1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HCN    1 CN  
CONECT     2HCN    1 CN  
CONECT     3HCN    1 CN  
END
HET    NPD             29
HETNAM     NPD 2-METHYL-3-NAPHTHALEN-1-YL-PROPIONALDEHYDE
FORMUL      NPD    C14 H14 O1

RESIDUE   NPE     33
CONECT      C1     3 C2   C6   N1  
CONECT      N1     3 C1   O1N  O2N 
CONECT      O1N    1 N1  
CONECT      O2N    1 N1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O3P 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      O3P    2 C4   P   
CONECT      P      4 O3P  O1P  O2P  C7  
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      C7     4 P    C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  O1   O2  
CONECT      O1     1 C11 
CONECT      O2     2 C11  HO2 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      HO2    1 O2  
END
HET    NPE             33
HETNAM     NPE 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
FORMUL      NPE    C11 H13 N1 O7 P1 1-

RESIDUE   NPF     35
CONECT      C1     3 C2   C6   O1' 
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   O6A  O6B 
CONECT      O6A    1 N6  
CONECT      O6B    1 N6  
CONECT      O1'    2 C1   C1' 
CONECT      C1'    4 O1'  C2'  O5'  H1' 
CONECT      C2'    4 C1'  O2'  C3'  H2' 
CONECT      O2'    2 C2' 2HO' 
CONECT      C3'    4 C2'  O3'  C4'  H3' 
CONECT      O3'    2 C3' 3HO' 
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C4' 4HO' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5' 1H6' 2H6' 3H6' 
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     2HO'    1 O2' 
CONECT     3HO'    1 O3' 
CONECT     4HO'    1 O4' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    1 C6' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
END
HET    NPF             35
HETNAM     NPF ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE
FORMUL      NPF    C12 H15 N1 O7

RESIDUE   NPG     31
CONECT      O61    1 C6  
CONECT      O62    2 C6   H62 
CONECT      C6     3 O61  O62  C5  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      O31    1 C3  
CONECT      C3     3 C4   O31  N1  
CONECT      N1     3 C3   C1   HN1 
CONECT      O11    1 C2  
CONECT      O12    2 C2   H12 
CONECT      C2     3 O11  O12  C1  
CONECT      C1     4 N1   C2   CG   H1  
CONECT      CG     3 C1   CD2  CD1 
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      H62    1 O62 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT      H12    1 O12 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    NPG             31
HETNAM     NPG N-SUCCINYL PHENYLGLYCINE
FORMUL      NPG    C12 H13 N1 O5

RESIDUE   NPH     41
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG   CE  1HD  2HD  
CONECT      CE     3 CD   OZ   NZ  
CONECT      OZ     1 CE  
CONECT      NZ     3 CE   C6   HNZ 
CONECT      C6     3 NZ   C5   C6A 
CONECT      C5     3 C6   C4A  H5  
CONECT      C6A    3 C6   C10  C7  
CONECT      C4A    3 C5   C4   C1A 
CONECT      C10    3 C6A  C1A  N10 
CONECT      C7     3 C6A  C8   H7  
CONECT      C4     3 C4A  C3   H4  
CONECT      C1A    3 C4A  C10  N1  
CONECT      N10    2 C10  C9  
CONECT      C8     3 C7   C9   H8  
CONECT      C3     3 C4   C2   H3  
CONECT      N1     2 C1A  C2  
CONECT      C9     3 N10  C8   H9  
CONECT      C2     3 C3   N1   H2  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNZ    1 NZ  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H3     1 C3  
CONECT      H9     1 C9  
CONECT      H2     1 C2  
xxCONECT      HXT    1 OXT 
END
HET    NPH             41
HETNAM     NPH CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE
FORMUL      NPH    C17 H16 N4 O3 S1

RESIDUE   NPI     25
CONECT      C2     4 C3   C1   N2   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C1     3 C2   O11  O12 
CONECT      O11    1 C1  
CONECT      O12    2 C1   HOC 
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C7     3 C6   O71  O72 
CONECT      O71    1 C7  
CONECT      O72    2 C7   HO  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      HOC    1 O12 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
xxCONECT      HO     1 O72 
END
HET    NPI             25
HETNAM     NPI 2-AMINOPIMELIC ACID
FORMUL      NPI    C7 H13 N1 O4

RESIDUE   NPJ     57
CONECT      C1A    4 O5A  O1A  C2A  H1A 
CONECT      C2A    4 C1A  O2A  C3A  H2A 
CONECT      C3A    4 C2A  O3A  C4A  H3A 
CONECT      C4A    4 C3A  C5A  O4A  H4A 
CONECT      C5A    4 C4A  C6A  O5A  H5A 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
CONECT      O1A    2 C1A  C4B 
CONECT      O2A    2 C2A HO2A 
CONECT      O3A    2 C3A HO3A 
CONECT      O4A    2 C4A HO4A 
CONECT      O5A    2 C1A  C5A 
CONECT      O6A    2 C6A HO6A 
CONECT      C1B    4 C2B  O1B  O5B  H1B 
CONECT      C2B    4 C1B  C3B  O2B  H2B 
CONECT      C3B    4 C2B  C4B  O3B  H3B 
CONECT      C4B    4 O1A  C3B  C5B  H4B 
CONECT      C5B    4 C4B  O5B  C6B  H5B 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
CONECT      O1B    2 C1B  C4C 
CONECT      O2B    2 C2B HO2B 
CONECT      O3B    2 C3B HO3B 
CONECT      O5B    2 C1B  C5B 
CONECT      O6B    2 C6B HO6B 
CONECT      C1C    3 C2C  C6C  N1C 
CONECT      C2C    3 C1C  C3C  H2C 
CONECT      C3C    3 C2C  C4C  H3C 
CONECT      C4C    3 O1B  C3C  C5C 
CONECT      C5C    3 C4C  C6C  H5C 
CONECT      C6C    3 C1C  C5C  H6C 
CONECT      N1C    3 C1C  O2C  O3C 
CONECT      O2C    1 N1C 
CONECT      O3C    1 N1C 
CONECT     HO6A    1 O6A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H5A    1 C5A 
CONECT      H1A    1 C1A 
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      H3C    1 C3C 
CONECT      H2C    1 C2C 
CONECT      H6C    1 C6C 
CONECT      H5C    1 C5C 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     HO6B    1 O6B 
CONECT      H2A    1 C2A 
CONECT     HO2A    1 O2A 
CONECT      H3A    1 C3A 
CONECT     HO3A    1 O3A 
CONECT      H4A    1 C4A 
CONECT     HO4A    1 O4A 
END
HET    NPJ             57
HETSYN     NPJ P-NITROPHENYL MALTOSIDE
HETNAM     NPJ 4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-
HETNAM   2 NPJ GALACTOPYRANOSIDE
FORMUL      NPJ    C18 H25 N1 O13

RESIDUE   NPL     33
CONECT      N1     3 C1   C2   C6  
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2  2H2  3H2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C5   C4A 
CONECT      C4A    4 C4   N4  1H4  2H4  
CONECT      N4     3 C4A 1HN4 2HN4 
CONECT      C5     3 C4   C5A  C6  
CONECT      C5A    4 C5   O4P 1H5  2H5  
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C6     3 N1   C5   H6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2A 
CONECT     2H2     1 C2A 
CONECT     3H2     1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4     1 C4A 
CONECT     2H4     1 C4A 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H5     1 C5A 
CONECT     2H5     1 C5A 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H6     1 C6  
END
HET    NPL             33
HETNAM     NPL N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5-PHOSPHATE
FORMUL      NPL    C9 H16 N2 O5 P1 1+

RESIDUE   NPM     49
CONECT      N11    2 C1A  C1E 
CONECT      N12    2 C1G  C1F 
CONECT      N13    2 C1Q  C1T 
CONECT      N14    2 C1Y  C1U 
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  C1L  C1H 
CONECT      C1H    3 C1G  C1I  H1H 
CONECT      C1I    3 C1H  C1J  H1I 
CONECT      C1J    3 C1I  C1M  C1K 
CONECT      C1K    3 C1J  C1L  H1K 
CONECT      C1L    3 C1G  C1K  H1L 
CONECT      C1M    4 C1J  C1N 1H1M 2H1M 
CONECT      C1N    3 C1M  C1S  C1O 
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     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT      H1K    1 C1K 
CONECT      H1L    1 C1L 
CONECT      H1H    1 C1H 
CONECT      H1I    1 C1I 
CONECT      H1F    1 C1F 
CONECT      H1D    1 C1D 
CONECT      H1C    1 C1C 
CONECT      H1B    1 C1B 
CONECT      H1A    1 C1A 
CONECT      H1S    1 C1S 
CONECT      H1R    1 C1R 
CONECT      H1P    1 C1P 
CONECT      H1O    1 C1O 
CONECT      H1T    1 C1T 
CONECT      H1V    1 C1V 
CONECT      H1W    1 C1W 
CONECT      H1X    1 C1X 
CONECT      H1Y    1 C1Y 
END
HET    NPM             49
HETSYN     NPM 1,1-BIS(N-(4-PHENYL)-2-PYRIDYLCABOXALDIMINE)METHANE
HETNAM     NPM N-[(1E)-PYRIDIN-2-YLMETHYLENE]-N-[4-(4-{[(1E)-PYRIDIN-
HETNAM   2 NPM 2-YLMETHYLENE]AMINO}BENZYL)PHENYL]AMINE
FORMUL      NPM    C25 H20 N4

RESIDUE   NPN     12
CONECT      C      1 N   
CONECT      N      2 C    C1  
CONECT      C1     4 N    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    NPN             12
HETNAM     NPN N-PROPYL ISOCYANIDE
FORMUL      NPN    C4 H7 N1

RESIDUE   NPO     15
CONECT      C1     3 C2   C6   N1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   OH  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      OH     2 C4   HO  
CONECT      N1     3 C1   O2   O3  
CONECT      O2     1 N1  
CONECT      O3     1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO     1 OH  
END
HET    NPO             15
HETNAM     NPO P-NITROPHENOL
FORMUL      NPO    C6 H5 N1 O3

RESIDUE   NPP     55
CONECT      N1     3 O1   C2   C6  
CONECT      O1     1 N1  
CONECT      C2     4 N1   C3   CM1  CM2 
CONECT      CM1    4 C2  1HM1 2HM1 3HM1 
CONECT      CM2    4 C2  1HM2 2HM2 3HM2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N2   C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5   CM3  CM4 
CONECT      CM3    4 C6  1HM3 2HM3 3HM3 
CONECT      CM4    4 C6  1HM4 2HM4 3HM4 
CONECT      N2     3 C4   C7   HN2 
CONECT      C7     3 N2   C8   C12 
CONECT      C8     3 C7   C9   N3  
CONECT      N3     3 C8   O2   O3  
CONECT      O2     1 N3  
CONECT      O3     1 N3  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  N4  
CONECT      N4     3 C10  O4   O5  
CONECT      O4     1 N4  
CONECT      O5     1 N4  
CONECT      C11    3 C10  C12  N5  
CONECT      C12    3 C7   C11  H12 
CONECT      N5     3 C11  C13  HN5 
CONECT      C13    4 N5   C14 1H13 2H13 
CONECT      C14    4 C13  N6  1H14 2H14 
CONECT      N6     3 C14 1HN6 2HN6 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      HN2    1 N2  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      HN5    1 N5  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    NPP             55
HETNAM     NPP N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-
HETNAM   2 NPP 1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE
FORMUL      NPP    C17 H27 N6 O5 1-

RESIDUE   NPR     31
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     3 N1   N12  N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C6   O5  
CONECT      O5     1 C4  
CONECT      C6     3 C4   N7   C11 
CONECT      N7     2 C6   C8  
CONECT      C8     3 N7   C13  C9  
CONECT      C9     4 C8   N10 1H9  2H9  
CONECT      N10    3 C9   C11  H10 
CONECT      C11    3 C6   N10  N12 
CONECT      N12    3 C2   C11  H12 
CONECT      C13    4 C8   C15  H13  O14 
CONECT      O14    2 C13  H14 
CONECT      C15    4 C13  C17  H15  O16 
CONECT      O16    2 C15  H16 
CONECT      C17    4 C15  O18 1H17 2H17 
CONECT      O18    2 C17  H18 
CONECT      H18    1 O18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H15    1 C15 
CONECT      H16    1 O16 
CONECT      H13    1 C13 
CONECT      H14    1 O14 
CONECT      H12    1 N12 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H10    1 N10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
END
HET    NPR             31
HETSYN     NPR 7,8-DIHYDRONEOPTERIN
HETNAM     NPR 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-
HETNAM   2 NPR PTERIDINONE
FORMUL      NPR    C9 H13 N5 O4

RESIDUE   NPT     19
CONECT      N      3 C1  1HN  2HN  
CONECT      C1     4 N    C2  1H1  2H1  
CONECT      C2     4 C1   C3   C4   C5  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     4 C2  1H4  2H4  3H4  
CONECT      C5     4 C2  1H5  2H5  3H5  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    NPT             19
HETNAM     NPT NEOPENTYLAMINE
FORMUL      NPT    C5 H13 N1

RESIDUE   NPY     17
CONECT      C1     2 C2   C8A 
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   H5  
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      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    NPY             17
HETNAM     NPY NAPHTHYL GROUP
FORMUL      NPY    C10 H7

RESIDUE   NQ      19
CONECT      OAB    1 CAK 
CONECT      CAK    3 OAB  CAM  CAI 
CONECT      CAM    3 CAK  CAL  CAG 
CONECT      CAG    3 CAM  HAG  CAE 
CONECT      CAE    3 CAG  HAE  CAD 
CONECT      CAD    3 CAE  HAD  CAF 
CONECT      CAF    3 CAD  CAL  HAF 
CONECT      CAL    3 CAM  CAF  CAJ 
CONECT      CAJ    3 CAL  CAH  OAA 
CONECT      OAA    1 CAJ 
CONECT      CAH    3 CAJ  CAI  HAH 
CONECT      CAI    3 CAK  CAH  OAC 
CONECT      OAC    2 CAI  HAC 
CONECT      HAC    1 OAC 
CONECT      HAH    1 CAH 
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
CONECT      HAD    1 CAD 
CONECT      HAF    1 CAF 
END
HET    NQ              19
HETSYN     NQ  2-HYDROXY-1,4-NAPHTHOQUINONE
HETNAM     NQ  2-HYDROXYNAPHTHOQUINONE
FORMUL      NQ     C10 H6 O3

RESIDUE   NQG     83
CONECT      CAA    4 CAS 1HAA 2HAA 3HAA 
CONECT      CAS    4 CAA  OBE 1HAS 2HAS 
CONECT      OBE    2 CAS  CBL 
CONECT      CBL    3 OBE  CBT  OAK 
CONECT      OAK    1 CBL 
CONECT      CBT    4 CBL  CBS 1HBT 2HBT 
CONECT      CBS    4 CBT  OAL  CBK  HBS 
CONECT      OAL    2 CBS HOAL 
CONECT      CBK    3 CBS  N    OAJ 
CONECT      OAJ    1 CBK 
CONECT      N      3 CBK  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CAT 1HB  2HB  
CONECT      CAT    4 CB   CAM 1HAT 2HAT 
CONECT      CAM    2 CAT  NAC 
CONECT      NAC    1 CAM 
CONECT      C      3 CA   O    NBA 
CONECT      O      1 C   
CONECT      NBA    3 C    CBQ HNBA 
CONECT      CBQ    4 NBA  CAX  CBJ  HBQ 
CONECT      CAX    4 CBQ  CAU 1HAX 2HAX 
CONECT      CAU    4 CAX  CAV 1HAU 2HAU 
CONECT      CAV    4 CAU  NAZ 1HAV 2HAV 
CONECT      NAZ    3 CAV  CBG HNAZ 
CONECT      CBG    3 NAZ  NAE  NAD 
CONECT      NAE    3 CBG 1HAE 2HAE 
CONECT      NAD    2 CBG HNAD 
CONECT      CBJ    3 CBQ  OAI  NBB 
CONECT      OAI    1 CBJ 
CONECT      NBB    3 CBJ  CBR HNBB 
CONECT      CBR    4 NBB  CAY  CBH  HBR 
CONECT      CBH    3 CBR  NAF  OAG 
CONECT      OAG    1 CBH 
CONECT      NAF    3 CBH 1HAF 2HAF 
CONECT      CAY    4 CBR  CBM 1HAY 2HAY 
CONECT      CBM    3 CAY  CBO  CAR 
CONECT      CBO    3 CBM  CAQ  CBN 
CONECT      CAQ    3 CBO  CAO  HAQ 
CONECT      CAO    3 CAQ  CAN  HAO 
CONECT      CAN    3 CAO  CAP  HAN 
CONECT      CAP    3 CAN  CBN  HAP 
CONECT      CBN    3 CBO  CAP  NBD 
CONECT      NBD    3 CBN  CAR HNBD 
CONECT      CAR    3 CBM  NBD  HAR 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HBT    1 CBT 
CONECT     2HBT    1 CBT 
CONECT      HBS    1 CBS 
CONECT     HOAL    1 OAL 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     HNBA    1 NBA 
CONECT      HBQ    1 CBQ 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     HNAZ    1 NAZ 
CONECT     1HAE    1 NAE 
CONECT     2HAE    1 NAE 
CONECT     HNAD    1 NAD 
CONECT     HNBB    1 NBB 
CONECT      HBR    1 CBR 
CONECT     1HAF    1 NAF 
CONECT     2HAF    1 NAF 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT      HAQ    1 CAQ 
CONECT      HAO    1 CAO 
CONECT      HAN    1 CAN 
CONECT      HAP    1 CAP 
CONECT     HNBD    1 NBD 
CONECT      HAR    1 CAR 
END
HET    NQG             83
HETNAM     NQG 5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-
HETNAM   2 NQG OXOBUTANOYL]-L-NORVALYL-L-ARGINYL-L-TRYPTOPHANAMIDE
FORMUL      NQG    C28 H39 N9 O7

RESIDUE   NQI     83
CONECT      CAB    4 CAS 1HAB 2HAB 3HAB 
CONECT      CAS    4 CAB  OBD 1HAS 2HAS 
CONECT      OBD    2 CAS  CBK 
CONECT      CBK    3 OBD  CBS  OAK 
CONECT      OAK    1 CBK 
CONECT      CBS    4 CBK  CBR 1HBS 2HBS 
CONECT      CBR    4 CBS  OAL  CBJ  HBR 
CONECT      OAL    2 CBR HOAL 
CONECT      CBJ    3 CBR  N    OAJ 
CONECT      OAJ    1 CBJ 
CONECT      N      3 CBJ  CA   HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CAM 1HB  2HB  
CONECT      CAM    3 CB   CAA  HAM 
CONECT      CAA    3 CAM 1HAA 2HAA 
CONECT      C      3 CA   O    NAZ 
CONECT      O      1 C   
CONECT      NAZ    3 C    CBP HNAZ 
CONECT      CBP    4 NAZ  CBI  CAW  HBP 
CONECT      CAW    4 CBP  CAT 1HAW 2HAW 
CONECT      CAT    4 CAW  CAU 1HAT 2HAT 
CONECT      CAU    4 CAT  NAY 1HAU 2HAU 
CONECT      NAY    3 CAU  CBF HNAY 
CONECT      CBF    3 NAY  NAD  NAE 
CONECT      NAE    2 CBF HNAE 
CONECT      NAD    3 CBF 1HAD 2HAD 
CONECT      CBI    3 CBP  OAI  NBB 
CONECT      OAI    1 CBI 
CONECT      NBB    3 CBI  CBQ HNBB 
CONECT      CBQ    4 NBB  CAX  CBG  HBQ 
CONECT      CBG    3 CBQ  OAG  NAF 
CONECT      OAG    1 CBG 
CONECT      NAF    3 CBG 1HAF 2HAF 
CONECT      CAX    4 CBQ  CBL 1HAX 2HAX 
CONECT      CBL    3 CAX  CBN  CAR 
CONECT      CBN    3 CBL  CAQ  CBM 
CONECT      CAQ    3 CBN  CAO  HAQ 
CONECT      CAO    3 CAQ  CAN  HAO 
CONECT      CAN    3 CAO  CAP  HAN 
CONECT      CAP    3 CAN  CBM  HAP 
CONECT      CBM    3 CBN  CAP  NBC 
CONECT      NBC    3 CBM  CAR HNBC 
CONECT      CAR    3 CBL  NBC  HAR 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HBS    1 CBS 
CONECT     2HBS    1 CBS 
CONECT      HBR    1 CBR 
CONECT     HOAL    1 OAL 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HAM    1 CAM 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     HNAZ    1 NAZ 
CONECT      HBP    1 CBP 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     HNAY    1 NAY 
CONECT     HNAE    1 NAE 
CONECT     1HAD    1 NAD 
CONECT     2HAD    1 NAD 
CONECT     HNBB    1 NBB 
CONECT      HBQ    1 CBQ 
CONECT     1HAF    1 NAF 
CONECT     2HAF    1 NAF 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT      HAQ    1 CAQ 
CONECT      HAO    1 CAO 
CONECT      HAN    1 CAN 
CONECT      HAP    1 CAP 
CONECT     HNBC    1 NBC 
CONECT      HAR    1 CAR 
END
HET    NQI             83
HETNAM     NQI N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]
HETNAM   2 NQI AMINO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE
FORMUL      NQI    C28 H40 N8 O7

RESIDUE   NR2     39
CONECT      S1     4 C2   N24  O23  O22 
CONECT      N24    3 S1  1H24 2H24 
CONECT      O23    1 S1  
CONECT      O22    1 S1  
CONECT      C2     3 S1   C3   C7  
CONECT      C7     3 C2   C6   H7  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   N8   C4  
CONECT      N8     3 C5   C9   HN8 
CONECT      C9     3 N8   N10  O13 
CONECT      O13    1 C9  
CONECT      N10    3 C9   S11  H10 
CONECT      S11    4 N10  C12  O15  O14 
CONECT      O15    1 S11 
CONECT      O14    1 S11 
CONECT      C12    3 S11  C16  C20 
CONECT      C20    3 C12  C19  H20 
CONECT      C19    3 C20  C18  H19 
CONECT      C18    3 C19  C21  C17 
CONECT      C21    4 C18 1H21 2H21 3H21 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    3 C12  C17  H16 
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C2   C4   H3  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H10    1 N10 
CONECT      HN8    1 N8  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
END
HET    NR2             39
HETNAM     NR2 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-
HETNAM   2 NR2 METHYLBENZENESULFONAMIDE
FORMUL      NR2    C14 H15 N3 O5 S2

RESIDUE   NRB     83
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   O1   C27  H3  
CONECT      O1     2 C3   C4  
CONECT      C4     3 O1   O2   C5  
CONECT      O2     1 C4  
CONECT      C5     4 C4   C6   C7   H5  
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
CONECT      C7     3 C5   O3   C8  
CONECT      O3     1 C7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9C 2H9C 3H9C 
CONECT      C10    4 C8   O4   C19  H10 
CONECT      O4     2 C10  C11 
CONECT      C11    4 O4   O5   C18  H11 
CONECT      O5     2 C11  C12 
CONECT      C12    4 O5   C13  C14  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    4 C14  N1   C18  H15 
CONECT      N1     3 C15  C16  C17 
CONECT      C16    4 N1  1H16 2H16 3H16 
CONECT      C17    4 N1  1H17 2H17 3H17 
CONECT      C18    4 C11  C15  O6   H18 
CONECT      O6     2 C18  H6  
CONECT      C19    4 C10  C20  C21  H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19  C22 1H21 2H21 
CONECT      C22    4 C21  C23  C24  H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    3 C22  O7   C25 
CONECT      O7     1 C24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    4 C3   C26  C28  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H3     1 C3  
CONECT      H27    1 C27 
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT      H8     1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT      H10    1 C10 
CONECT      H19    1 C19 
CONECT      H11    1 C11 
CONECT      H18    1 C18 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H6     1 O6  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    NRB             83
HETNAM     NRB NARBOMYCIN
FORMUL      NRB    C28 H47 N1 O7

RESIDUE   NRG     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     4 CG   NE  1HCD 2HCD 
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ   N1  HNH1 
CONECT      NH2    2 CZ  HNH2 
CONECT      C      3 CA   OA1  OA2 
CONECT      OA1    1 C   
CONECT      OA2    2 C   HOA2 
CONECT      N1     3 NH1  O2   O3  
CONECT      O2     1 N1  
CONECT      O3     1 N1  
CONECT     HNH1    1 NH1 
CONECT     HNH2    1 NH2 
CONECT      HNE    1 NE  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT     HOA2    1 OA2 
END
HET    NRG             28
HETSYN     NRG NNA
HETNAM     NRG N-OMEGA-NITRO-L-ARGININE
FORMUL      NRG    C6 H13 N5 O4

RESIDUE   NRI     24
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C2*    4 C3*  N1* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  C6*  H4* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C6*    4 C4*  N1* 1H6* 2H6* 
CONECT      N1*    3 C2*  C6* 1HN* 
CONECT      O3*    2 C3* 3HO* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1HN*    1 N1* 
CONECT     3HO*    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
END
HET    NRI             24
HETNAM     NRI PHOSPHORIC ACID MONO-(4-HYDROXY-PYRROLIDIN-3-YLMETHYL)
HETNAM   2 NRI ESTER
FORMUL      NRI    C5 H12 N1 O5 P1

RESIDUE   NRQ     46
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   HA1  CB1 
CONECT      CB1    4 CA1 1HB1 2HB1  CG1 
CONECT      CG1    4 CB1 1HG1 2HG1  SD1 
CONECT      C1     3 CA1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      N3     3 C1   CA3  C2  
CONECT      C2     4 N3   CA2  H2   O2  
CONECT      O2     2 C2   HO2 
CONECT      CA2    4 N2   C2   CB2  HA2 
CONECT      CA3    4 N3  1HA3 2HA3  C   
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    3 CB2  CD2  CD1 
CONECT      CD1    3 CG2  HD1  CE1 
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  H    O   
CONECT      O      1 C   
CONECT      SD1    2 CG1  CE3 
CONECT      CE3    4 SD1 1HE3 2HE3 3HE3 
CONECT      HOH    1 OH  
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H      1 C   
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HE3    1 CE3 
CONECT     2HE3    1 CE3 
CONECT     3HE3    1 CE3 
END
HET    NRQ             46
HETSYN     NRQ CHROMOPHORE (MET-TYR-GLY)
HETNAM     NRQ [(4R,5R)-2-[(1S)-1-AMINO-3-(METHYLSULFANYL)PROPYL]-5-
HETNAM   2 NRQ HYDROXY-4-(4-HYDROXYBENZYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-
HETNAM   3 NRQ YL]ACETALDEHYDE
FORMUL      NRQ    C16 H23 N3 O3 S1

RESIDUE   NRT     30
CONECT      C2     3 N1   N3   N2  
CONECT      C4     3 N9   N3   C5  
CONECT      C5     3 C4   N7   C6  
CONECT      C4*    4 C2*  O4*  H4*  C60 
CONECT      O4*    2 C4*  C14 
CONECT      C3*    4 C14 1H3* 2H3*  C2* 
CONECT      C2*    4 C4*  C3* 1H2* 2H2* 
CONECT      N9     3 C4   H9   C8  
CONECT      N3     2 C2   C4  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     2 C6   C60 
CONECT      C60    4 C4*  O6  1H60 2H60 
CONECT      C14    4 O4*  C3* 1H14 2H14 
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H8     1 C8  
CONECT      H9     1 N9  
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT      H4*    1 C4* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    NRT             30
HETNAM     NRT 6-(TETRAHYDRO-2-FURANYLMETHOXY)-9H-PURIN-2-AMINE
FORMUL      NRT    C10 H13 N5 O2

RESIDUE   NRU     25
CONECT      N1     41HN1  HN1 2HN1 RU   
CONECT     RU      6 N1   N4   N5   N2   N3   N6  
CONECT      N4     4RU    HN4 1HN4 2HN4 
CONECT      N5     4RU    HN5 1HN5 2HN5 
CONECT      N2     4RU    HN2 1HN2 2HN2 
CONECT      N3     4RU    HN3 1HN3 2HN3 
CONECT      N6     4RU    HN6 1HN6 2HN6 
CONECT     1HN1    1 N1  
CONECT      HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN4    1 N4  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HN5    1 N5  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      HN2    1 N2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN6    1 N6  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    NRU             25
HETSYN     NRU HEXAAMINORUTHENIUM
HETNAM     NRU RUTHENIUM (III) HEXAAMINE ION
FORMUL      NRU    H18 N6 RU1 3+

RESIDUE   NS1    102
CONECT      C1     4 CM1  CM2  C2   H1  
CONECT      CM1    4 C1  1HM1 2HM1 3HM1 
CONECT      CM2    4 C1  1HM2 2HM2 3HM2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     3 C5   C8   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   C11  C12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    3 C10  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  C17 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    3 C15  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  C23 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    3 C21  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  C28 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      C28    3 C26  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  C32  C33 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C33    4 C31  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  CM3  CM4  H36 
CONECT      CM3    4 C36 1HM3 2HM3 3HM3 
CONECT      CM4    4 C36 1HM4 2HM4 3HM4 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H36    1 C36 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
END
HET    NS1            102
HETNAM     NS1 DIHYDRO-NEUROSPORENE
FORMUL      NS1    C40 H62

RESIDUE   NS5    102
CONECT      C1     4 CM1  CM2  C2   H1  
CONECT      CM1    4 C1  1HM1 2HM1 3HM1 
CONECT      CM2    4 C1  1HM2 2HM2 3HM2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     3 C5   C8   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   C11  C12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    3 C10  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  C17 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    3 C15  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  C23 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    3 C21  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  C28 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      C28    3 C26  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  C32  C33 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C33    4 C31  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  CM3  CM4  H36 
CONECT      CM3    4 C36 1HM3 2HM3 3HM3 
CONECT      CM4    4 C36 1HM4 2HM4 3HM4 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H36    1 C36 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
END
HET    NS5            102
HETNAM     NS5 DIHYDRO-NEUROSPORENE
FORMUL      NS5    C40 H62

RESIDUE   NSA     19
CONECT     CL1     1 C1  
CONECT     CL2     1 C1  
CONECT      C1     4CL1  CL2   C2   H1  
CONECT      C2     3 C1   O1   N1  
CONECT      O1     1 C2  
CONECT      C5     3 C6   C4   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C3   H8  
CONECT      N1     3 C2   C3   HN1 
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C8   N1   C4  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
END
HET    NSA             19
HETNAM     NSA 2,2-DICHLORO-N-PHENYL-ACETAMIDE
FORMUL      NSA    C8 H7 N1 O1 CL2

RESIDUE   NSB     27
CONECT      O50    2 S8   H50 
CONECT      S8     4 O50  C6   O46  O48 
CONECT      O46    1 S8  
CONECT      O48    1 S8  
CONECT      C6     4 S8   C4  1H6  2H6  
CONECT      C4     4 C6   C2  1H4  2H4  
CONECT      C2     4 C4   N1  1H2  2H2  
CONECT      N1     4 C2   C20  C18  C16 
CONECT      C20    4 N1  1H20 2H20 3H20 
CONECT      C18    4 N1  1H18 2H18 3H18 
CONECT      C16    4 N1  1H16 2H16 3H16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H50    1 O50 
END
HET    NSB             27
HETNAM     NSB N,N,N-TRIMETHYL-3-SULFOPROPAN-1-AMINIUM
FORMUL      NSB    C6 H16 N1 O3 S1 1+

RESIDUE   NSC     49
CONECT      C12    3 C3   C11  H12 
CONECT      C3     3 C12  C2   C4  
CONECT      C2     3 C3   C7   N1  
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C7     3 C2   C6   H7  
CONECT      C6     3 C7   N5   C8  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      N5     3 C6   C4   HN5 
CONECT      C4     3 C3   N5   C9  
CONECT      C9     3 C4   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C12  C10  N13 
CONECT      N13    3 C11  C14  H13 
CONECT      C14    3 N13  N15  O28 
CONECT      O28    1 C14 
CONECT      N15    3 C14  C16  H15 
CONECT      C16    3 N15  C27  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  C24  C19 
CONECT      C24    3 C18  N25  C23 
CONECT      N25    3 C24 1H25 2H25 
CONECT      C23    3 C24  H23  C21 
CONECT      C21    3 C23  N22  C20 
CONECT      C20    4 C21 1H20 2H20 3H20 
CONECT      N22    2 C21  C19 
CONECT      C19    3 C18  N22  C26 
CONECT      C26    3 C19  H26  C27 
CONECT      C27    3 C16  C26  H27 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT      H23    1 C23 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H15    1 N15 
CONECT      H13    1 N13 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      HN5    1 N5  
CONECT      H7     1 C7  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H12    1 C12 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    NSC             49
HETNAM     NSC N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
FORMUL      NSC    C21 H21 N6 O1

RESIDUE   NSI     63
CONECT      O52    1 S48 
CONECT      S48    4 O52  C51  O50  N17 
CONECT      O50    1 S48 
CONECT      C51    3 S48  C55  C54 
CONECT      C55    3 C51  C56  H55 
CONECT      C56    3 C55  C53  H56 
CONECT      C53    3 C56  C57  H53 
CONECT      C57    3 C53  C54  H57 
CONECT      C54    3 C51  C57  H54 
CONECT      N17    3 S48  C15 HN17 
CONECT      C15    3 N17  C13  O16 
CONECT      O16    1 C15 
CONECT      C13    3 C15  C7   N10 
CONECT      N10    3 C13  C6   C12 
CONECT      C12    4 N10  C34 1H12 2H12 
CONECT      C34    3 C12  C37  C36 
CONECT      C37    3 C34  C38  H37 
CONECT      C38    3 C37  C35  H38 
CONECT      C36    3 C34  C39  H36 
CONECT      C39    3 C36  C35  C43 
CONECT      C43    4 C39  F45  F47  F46 
CONECT      F47    1 C43 
CONECT      F46    1 C43 
CONECT      F45    1 C43 
CONECT      C35    3 C38  C39  H35 
CONECT      C6     3 N10  C3   C2  
CONECT      C2     3 C6   C5   H2  
CONECT      C5     3 C2   C4   H5  
CONECT      C4     3 C5   C1   H4  
CONECT      C1     3 C4   C3   H1  
CONECT      C7     3 C13  C14  C3  
CONECT      C3     3 C6   C1   C7  
CONECT      C14    3 C7   C20  C19 
CONECT      C20    3 C14  C21  H20 
CONECT      C21    3 C20  C18  H21 
CONECT      C19    3 C14  C22  H19 
CONECT      C22    3 C19  C18  H22 
CONECT      C18    3 C21  C22  O27 
CONECT      O27    2 C18  C28 
CONECT      C28    4 O27 1H28 2H28 3H28 
CONECT      H55    1 C55 
CONECT      H56    1 C56 
CONECT      H53    1 C53 
CONECT      H57    1 C57 
CONECT      H54    1 C54 
CONECT     HN17    1 N17 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    NSI             63
HETNAM     NSI 3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-
HETNAM   2 NSI (TRIFLUOROMETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE
FORMUL      NSI    C30 H23 N2 O4 F3 S1

RESIDUE   NSN     25
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   N1   C3  
CONECT      C3     3 C2   N3   O1  
CONECT      O1     1 C3  
CONECT      N1     3 C2   C4   HN1 
CONECT      C4     4 N1   C5   C7   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   O2   O3  
CONECT      O2     1 C6  
CONECT      O3     1 C6  
CONECT      C7     3 C4   N2   O4  
CONECT      N2     3 C7  1HN2 2HN2 
CONECT      O4     1 C7  
CONECT      N3     3 C3  1HN3 2HN3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN1    1 N1  
END
HET    NSN             25
HETNAM     NSN N~2~-(2-AMINO-1-METHYL-2-OXOETHYLIDENE)ASPARAGINATE
FORMUL      NSN    C7 H11 N3 O4

RESIDUE   NSP     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CP  1HCA 2HCA 
CONECT      CP     3 CA   CQ1  CQ2 
CONECT      CQ1    3 CP   NR1  HQ1 
CONECT      CQ2    3 CP   NQ2  NR2 
CONECT      NR1    2 CQ1  CS  
CONECT      NQ2    3 CQ2 1HQ2 2HQ2 
CONECT      NR2    2 CQ2  CS  
CONECT      CS     3 NR1  NR2  CS1 
CONECT      CS1    4 CS  1HS1 2HS1 3HS1 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
CONECT      HQ1    1 CQ1 
CONECT     1HQ2    1 NQ2 
CONECT     2HQ2    1 NQ2 
CONECT     1HS1    1 CS1 
CONECT     2HS1    1 CS1 
CONECT     3HS1    1 CS1 
END
HET    NSP             20
HETNAM     NSP 5-(AMINOMETHYL)-2-METHYLPYRIMIDIN-4-AMINE
FORMUL      NSP    C6 H10 N4

RESIDUE   NSS     52
CONECT      OAX    1 SBE 
CONECT      SBE    4 OAX  NAT  OAY  O5* 
CONECT      OAY    1 SBE 
CONECT      NAT    3 SBE  C    HAT 
CONECT      C      3 NAT  CA   O   
CONECT      O      1 C   
CONECT      CA     4 C    CB   N    HA  
CONECT      N      4 CA  1HN  2HN  3HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   ND2  OD1 
CONECT      OD1    1 CG  
CONECT      ND2    3 CG  1HD2 2HD2 
CONECT      O5*    2 SBE  C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  H1  
CONECT      C1*    4 C2*  O4*  N9   H1* 
CONECT      O4*    2 C4*  C1* 
CONECT      N9     3 C1*  C8   C4  
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   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT     1HD2    1 ND2 
CONECT     2HD2    1 ND2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HAT    1 NAT 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H3     1 C2  
CONECT     3HN     1 N   
END
HET    NSS             52
HETSYN     NSS ASN-SA
HETNAM     NSS 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE
FORMUL      NSS    C14 H21 N8 O8 S1 1+

RESIDUE   NST     29
CONECT      N1     3 S13  C2   HN1 
CONECT      C2     3 N1   C3   C4  
CONECT      C3     3 C2   C5   H3  
CONECT      C4     3 C2   C6   H4  
CONECT      C5     3 C3   C7   H5  
CONECT      C6     3 C4   C7   N2  
CONECT      C7     3 C5   C6   H7  
CONECT      N2     3 C6   O1   O2  
CONECT      S13    4 N1   C15  O16  O17 
CONECT      C15    3 S13  C18  C19 
CONECT      O16    1 S13 
CONECT      O17    1 S13 
CONECT      C18    3 C15  C21  S20 
CONECT      C19    3 C15  C22  H19 
CONECT      S20    2 C18  C22 
CONECT      C21    3 C18  O23  O24 
CONECT      C22    3 C19  S20  H22 
CONECT      O23    2 C21  H23 
CONECT      O24    1 C21 
CONECT      O1     1 N2  
CONECT      O2     1 N2  
xxCONECT      H23    1 O23 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H4     1 C4  
END
HET    NST             29
HETNAM     NST 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC
HETNAM   2 NST ACID
FORMUL      NST    C11 H8 N2 O6 S2

RESIDUE   NT      57
CONECT      C1     3 N1   N2   N3  
CONECT      N1     2 C1   HN1 
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      N3     3 C1   C2   HN3 
CONECT      C2     4 N3   C3  1H2  2H2  
CONECT      C3     3 C2   O1   N4  
CONECT      O1     1 C3  
CONECT      N4     3 C3   C4   HN4 
CONECT      C4     3 N4   C5   C7  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   N5   C9  
CONECT      N5     3 C6   C8   C7  
CONECT      C8     4 N5  1H8  2H8  3H8  
CONECT      C7     3 C4   N5   H7  
CONECT      C9     3 C6   O2   N6  
CONECT      O2     1 C9  
CONECT      N6     3 C9   C10  HN6 
CONECT      C10    3 N6   C11  C13 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  N7   C15 
CONECT      N7     3 C12  C14  C13 
CONECT      C14    4 N7  1H14 2H14 3H14 
CONECT      C13    3 C10  N7   H13 
CONECT      C15    3 C12  O3   N8  
CONECT      O3     1 C15 
CONECT      N8     3 C15  C16  HN8 
CONECT      C16    4 N8   C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  N9   N10 
CONECT      N9     2 C18  HN9 
CONECT      N10    3 C18 1HN0 2HN0 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H7     1 C7  
CONECT      HN6    1 N6  
CONECT      H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H13    1 C13 
CONECT      HN8    1 N8  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HN9    1 N9  
CONECT     1HN0    1 N10 
CONECT     2HN0    1 N10 
END
HET    NT              57
HETNAM     NT  NETROPSIN
FORMUL      NT     C18 H26 N10 O3

RESIDUE   NT1    213
CONECT      C10    4 C11  C16 1H10 2H10 
CONECT      C11    4 C10  C13  O12  H11 
CONECT      O12    2 C11  C1C 
CONECT      C13    4 C11  O14 1H13 2H13 
CONECT      O14    2 C13  C15 
CONECT      C15    4 O14 1H15 2H15 3H15 
CONECT      C16    4 C10  O17  C19  H16 
CONECT      O17    2 C16  C18 
CONECT      C18    4 O17 1H18 2H18 3H18 
CONECT      C19    4 C16  O1A  C1C  H19 
CONECT      O1A    2 C19  C1B 
CONECT      C1B    4 O1A 1H1B 2H1B 3H1B 
CONECT      C1C    4 O12  C19  O1D  H1C 
CONECT      O1D    2 C1C  C20 
CONECT      C20    4 O1D  C21  C26  H20 
CONECT      C21    4 C20  C23  O22  H21 
CONECT      O22    2 C21  C2C 
CONECT      C23    4 C21  O24 1H23 2H23 
CONECT      C26    4 C20  C29  O27  H26 
CONECT      O27    2 C26  C28 
CONECT      C28    4 O27 1H28 2H28 3H28 
CONECT      C29    4 C26  C2C  O2A  H29 
CONECT      O2A    2 C29  C2B 
CONECT      C2B    4 O2A 1H2B 2H2B 3H2B 
CONECT      C2C    4 O22  C29  O30  H2C 
CONECT      O24    2 C23  C25 
CONECT      C25    4 O24 1H25 2H25 3H25 
CONECT      O30    2 C2C  C32 
CONECT      C32    4 O30  C33  C3B  H32 
CONECT      C33    4 C32  C35  O34  H33 
CONECT      O34    2 C33  C3H 
CONECT      C35    4 C33  O36 1H35 2H35 
CONECT      O36    2 C35  S37 
CONECT      S37    4 O36  O38  O39  O3A 
CONECT      O38    2 S37  H38 
CONECT      O39    1 S37 
CONECT      O3A    1 S37 
CONECT      C3B    4 C32  C3E  O3C  H3B 
CONECT      O3C    2 C3B  C3D 
CONECT      C3D    4 O3C 1H3D 2H3D 3H3D 
CONECT      C3E    4 C3B  C3H  O3F  H3E 
CONECT      O3F    2 C3E  C3G 
CONECT      C3G    4 O3F 1H3G 2H3G 3H3G 
CONECT      C3H    4 O34  C3E  O3I  H3H 
CONECT      O3I    2 C3H  C40 
CONECT      C40    4 O3I  C46  C41  H40 
CONECT      C41    4 C40  O42  C43  H41 
CONECT      O42    2 C41  C4C 
CONECT      C43    4 C41  O44  O45  H43 
CONECT      O44    2 C43  H44 
CONECT      O45    2 C43  H45 
CONECT      C46    4 C40  O47  C49  H46 
CONECT      O47    2 C46  C48 
CONECT      C48    4 O47 1H48 2H48 3H48 
CONECT      C49    4 C46  O4A  C4C  H49 
CONECT      O4A    2 C49  C4B 
CONECT      C4B    4 O4A 1H4B 2H4B 3H4B 
CONECT      C4C    4 O42  C49  O4D  H4C 
CONECT      O4D    2 C4C  C50 
CONECT      C50    4 O4D  C51  C59  H50 
CONECT      C51    4 C50  C53  O52  H51 
CONECT      O52    2 C51  C5L 
CONECT      C53    4 C51  O54 1H53 2H53 
CONECT      O54    2 C53  S55 
CONECT      S55    4 O54  O56  O57  O58 
CONECT      O56    2 S55  H56 
CONECT      O57    1 S55 
CONECT      O58    1 S55 
CONECT      C59    4 C50  C5F  O5A  H59 
CONECT      O5A    2 C59  S5B 
CONECT      S5B    4 O5A  O5C  O5D  O5E 
CONECT      O5C    2 S5B  H5C 
CONECT      O5D    1 S5B 
CONECT      O5E    1 S5B 
CONECT      C5F    4 C59  C5L  O5G  H5F 
CONECT      O5G    2 C5F  S5H 
CONECT      S5H    4 O5G  O5I  O5J  O5K 
CONECT      O5I    2 S5H  H5I 
CONECT      O5J    1 S5H 
CONECT      O5K    1 S5H 
CONECT      C5L    4 O52  C5F  O5M  H5L 
CONECT      O5M    2 C5L  C60 
CONECT      C60    4 O5M  C66  C61  H60 
CONECT      C61    4 C60  O62  C63  H61 
CONECT      O62    2 C61  C6C 
CONECT      C63    4 C61  O64  O65  H63 
CONECT      O64    2 C63  H64 
CONECT      O65    2 C63  H65 
CONECT      C66    4 C60  O67  C69  H66 
CONECT      O67    2 C66  C68 
CONECT      C68    4 O67 1H68 2H68 3H68 
CONECT      C69    4 C66  O6A  C6C  H69 
CONECT      O6A    2 C69  C6B 
CONECT      C6B    4 O6A 1H6B 2H6B 3H6B 
CONECT      C6C    4 O62  C69  O6D  H6C 
CONECT      O6D    2 C6C  C70 
CONECT      C70    4 O6D  C71  C79  H70 
CONECT      C71    4 C70  C73  O72  H71 
CONECT      O72    2 C71  C7I 
CONECT      C73    4 C71  O74 1H73 2H73 
CONECT      O74    2 C73  S75 
CONECT      S75    4 O74  O76  O77  O78 
CONECT      O76    2 S75  H76 
CONECT      O77    1 S75 
CONECT      O78    1 S75 
CONECT      C79    4 C70  C7C  O7A  H79 
CONECT      O7A    2 C79  C7B 
CONECT      C7B    4 O7A 1H7B 2H7B 3H7B 
CONECT      C7C    4 C79  C7I  O7D  H7C 
CONECT      O7D    2 C7C  S7E 
CONECT      S7E    4 O7D  O7F  O7G  O7H 
CONECT      O7F    2 S7E  H7F 
CONECT      O7G    1 S7E 
CONECT      O7H    1 S7E 
CONECT      C7I    4 O72  C7C 1H7I 2H7I 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     3H1B    1 C1B 
CONECT      H1C    1 C1C 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H2C    1 C2C 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H38    1 O38 
CONECT      H3H    1 C3H 
CONECT      H40    1 C40 
CONECT      H46    1 C46 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT      H49    1 C49 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     3H4B    1 C4B 
CONECT      H4C    1 C4C 
CONECT      H41    1 C41 
CONECT      H43    1 C43 
CONECT      H44    1 O44 
CONECT      H45    1 O45 
CONECT      H50    1 C50 
CONECT      H51    1 C51 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H56    1 O56 
CONECT      H5L    1 C5L 
CONECT      H60    1 C60 
CONECT      H66    1 C66 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     3H68    1 C68 
CONECT      H69    1 C69 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     3H6B    1 C6B 
CONECT      H6C    1 C6C 
CONECT      H61    1 C61 
CONECT      H63    1 C63 
CONECT      H64    1 O64 
CONECT      H65    1 O65 
CONECT      H70    1 C70 
CONECT      H71    1 C71 
CONECT     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT      H76    1 O76 
CONECT     1H7I    1 C7I 
CONECT     2H7I    1 C7I 
CONECT      H7C    1 C7C 
CONECT      H7F    1 O7F 
CONECT      H79    1 C79 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT     3H7B    1 C7B 
CONECT      H5F    1 C5F 
CONECT      H5I    1 O5I 
CONECT      H59    1 C59 
CONECT      H5C    1 O5C 
CONECT      H3E    1 C3E 
CONECT     1H3G    1 C3G 
CONECT     2H3G    1 C3G 
CONECT     3H3G    1 C3G 
CONECT      H3B    1 C3B 
CONECT     1H3D    1 C3D 
CONECT     2H3D    1 C3D 
CONECT     3H3D    1 C3D 
CONECT      H29    1 C29 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     3H2B    1 C2B 
CONECT      H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    NT1            213
HETNAM     NT1 HEPARIN HEPTASACCHARIDE
FORMUL      NT1    C55 H98 O54 S6

RESIDUE   NT2     40
CONECT      S81    4 O82  O8Q  O8R  O8S 
CONECT      O82    2 S81  C83 
CONECT      C83    4 O82  C84  H83  C8C 
CONECT      C84    4 C83  O85  H84  C86 
CONECT      O85    2 C84  C8O 
CONECT      C86    4 C84 1H86 2H86  O87 
CONECT      O87    2 C86  S88 
CONECT      C8C    4 C83  H8C  O8D  C8I 
CONECT      O8D    2 C8C  S8E 
CONECT      C8I    4 C8C  C8O  H8I  O8J 
CONECT      O8J    2 C8I  S8K 
CONECT      C8O    4 O85  C8I  O8P  H8O 
CONECT      O8P    2 C8O  H8P 
CONECT      S88    4 O87  O8A  O8B  O89 
CONECT      O8A    1 S88 
CONECT      O8B    1 S88 
CONECT      O89    2 S88  H89 
CONECT      O8Q    1 S81 
CONECT      O8R    1 S81 
CONECT      O8S    2 S81  H8S 
CONECT      S8E    4 O8D  O8F  O8G  O8H 
CONECT      O8F    1 S8E 
CONECT      O8G    1 S8E 
CONECT      O8H    2 S8E  H8H 
CONECT      S8K    4 O8J  O8L  O8M  O8N 
CONECT      O8L    1 S8K 
CONECT      O8M    1 S8K 
CONECT      O8N    2 S8K  H8N 
CONECT      H8P    1 O8P 
CONECT      H8O    1 C8O 
CONECT      H84    1 C84 
CONECT     1H86    1 C86 
CONECT     2H86    1 C86 
CONECT      H89    1 O89 
CONECT      H83    1 C83 
CONECT      H8S    1 O8S 
CONECT      H8C    1 C8C 
CONECT      H8H    1 O8H 
CONECT      H8I    1 C8I 
CONECT      H8N    1 O8N 
END
HET    NT2             40
HETNAM     NT2 2,3,4,6-TETRA-O-SULFOHEXOPYRANOSE
FORMUL      NT2    C6 H12 O18 S4

RESIDUE   NTA     22
CONECT      N1     3 C6   C10  C2  
CONECT      C6     4 N1   C7  1H6  2H6  
CONECT      C10    4 N1   C11 1H10 2H10 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C7     3 C6   O8   O9  
CONECT      O8     2 C7   HO8 
CONECT      O9     1 C7  
CONECT      C3     3 C2   O4   O5  
CONECT      C11    3 C10  O12  O13 
CONECT      O12    2 C11 HO12 
CONECT      O13    1 C11 
CONECT      O4     2 C3   HO4 
CONECT      O5     1 C3  
xxCONECT      HO4    1 O4  
xxCONECT     HO12    1 O12 
xxCONECT      HO8    1 O8  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    NTA             22
HETNAM     NTA NITRILOTRIACETIC ACID
FORMUL      NTA    C6 H9 N1 O6

RESIDUE   NTB     15
CONECT      N      2 C    HN  
CONECT      C      4 N    C1   C2   C3  
CONECT      C1     4 C   1H1  2H1  3H1  
CONECT      C2     4 C   1H2  2H2  3H2  
CONECT      C3     4 C   1H3  2H3  3H3  
CONECT      HN     1 N   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    NTB             15
HETNAM     NTB TERTIARY-BUTYLAMINO GROUP
FORMUL      NTB    C4 H10 N1

RESIDUE   NTC     20
CONECT      N1     3 O1   O2   C2  
CONECT      O1     1 N1  
CONECT      O2     1 N1  
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C6   O7   C4  
CONECT      O7     2 C3   HO7 
CONECT      C4     4 C3   C5  1H4  2H4  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
CONECT      HO7    1 O7  
END
HET    NTC             20
HETNAM     NTC 2-HYDROXY-2-NITROMETHYL SUCCINIC ACID
FORMUL      NTC    C5 H7 N1 O7

RESIDUE   NTD     33
CONECT      O1     1 C5  
CONECT      C5     3 O1   C2   C6  
CONECT      C2     4 C5   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C1  1H4  2H4  
CONECT      C1     3 C4   O5   C6  
CONECT      O5     1 C1  
CONECT      C6     3 C5   C1   C7  
CONECT      C7     3 C6   O7   C8  
CONECT      O7     2 C7   HO7 
CONECT      C8     3 C7   C13  C9  
CONECT      C13    3 C8   C12  H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C12  C10  C14 
CONECT      C14    4 C11  F2   F3   F1  
CONECT      F2     1 C14 
CONECT      F3     1 C14 
CONECT      F1     1 C14 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C8   C10  N   
CONECT      N      3 C9   ON2  ON1 
CONECT      ON2    1 N   
CONECT      ON1    1 N   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO7    1 O7  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
END
HET    NTD             33
HETNAM     NTD 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]
HETNAM   2 NTD METHYLENE}CYCLOHEXANE-1,3-DIONE
FORMUL      NTD    C14 H10 N1 O5 F3

RESIDUE   NTF     30
CONECT      C1     4 O5   N1   C2   H1  
CONECT      N1     3 C1   C7   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   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     3 N1   O7   C8  
CONECT      O7     1 C7  
CONECT      C8     4 C7   F1   F2   F3  
CONECT      F1     1 C8  
CONECT      F2     1 C8  
CONECT      F3     1 C8  
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
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  
END
HET    NTF             30
HETNAM     NTF N-TRIFLURO-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE
FORMUL      NTF    C8 H12 N1 O6 F3

RESIDUE   NTH     57
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     3 C3   C5   H7  
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   H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17  H17 
CONECT      O17    2 C17  C20 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C20    3 O17  O20  C22 
CONECT      O20    1 C20 
CONECT      C21    4 C22 1H22 2H22  C23 
CONECT      C22    4 C20  C21 1H21 2H21 
CONECT      C23    3 C21  O23  O24 
CONECT      O23    1 C23 
CONECT      O24    2 C23  H24 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT      H21    1 C2  
CONECT      H22    1 C2  
CONECT      H7     1 C4  
CONECT      H61    1 C6  
CONECT      H62    1 C6  
CONECT      H71    1 C7  
CONECT      H72    1 C7  
CONECT      H10    1 C10 
CONECT      H17    1 C17 
CONECT     1H22    1 C21 
CONECT     2H22    1 C21 
CONECT     1H21    1 C22 
CONECT     2H21    1 C22 
xxCONECT      H24    1 O24 
END
HET    NTH             57
HETNAM     NTH SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,
HETNAM   2 NTH 12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]
HETNAM   3 NTH PHENANTHREN-17-YL) ESTER
FORMUL      NTH    C22 H30 O5

RESIDUE   NTJ     19
CONECT      O1     1 P1  
CONECT      P1     3 O1   N1   O2  
CONECT      N1     3 P1   C2   C1  
CONECT      C2     4 N1  1H2C 2H2C 3H2C 
CONECT      C1     4 N1  1H1C 2H1C 3H1C 
CONECT      O2     2 P1   C3  
CONECT      C3     4 O2   C4  1H3C 2H3C 
CONECT      C4     4 C3  1H4C 2H4C 3H4C 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
END
HET    NTJ             19
HETNAM     NTJ R-ETHYL N,N-DIMETHYLPHOSPHONAMIDOATE
FORMUL      NTJ    C4 H11 N1 O2 P1

RESIDUE   NTM     17
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   C7  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C7     3 C2   O1   O2  
CONECT      O1     1 C7  
CONECT      O2     2 C7   HO2 
CONECT      C8     3 C3   O3   O4  
CONECT      O3     1 C8  
CONECT      O4     2 C8   HO4 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
END
HET    NTM             17
HETNAM     NTM QUINOLINIC ACID
FORMUL      NTM    C7 H5 N1 O4

RESIDUE   NTN     16
CONECT      NZ     3 CI1 1HZ  2HZ  
CONECT      CI1    3 NZ   CI2  NI1 
CONECT      CI2    3 CI1  CI3  CI6 
CONECT      NI1    2 CI1  H2  
CONECT      CI3    3 CI2  CI4  H3  
CONECT      CI4    3 CI3  NI2  H4  
CONECT      NI2    2 CI4  CI5 
CONECT      CI5    3 NI2  CI6  H5  
CONECT      CI6    3 CI2  CI5  H6  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
CONECT      H2     1 NI1 
CONECT      H3     1 CI3 
CONECT      H4     1 CI4 
CONECT      H5     1 CI5 
CONECT      H6     1 CI6 
END
HET    NTN             16
HETNAM     NTN ISONICOTINAMIDINE
FORMUL      NTN    C6 H7 N3

RESIDUE   NTO    144
CONECT      O10    2 C12 HO10 
CONECT      C12    4 O10  C13  H12  C1B 
CONECT      C13    4 C12  O14  H13  C15 
CONECT      O14    2 C13  C1K 
CONECT      C15    4 C13 1H15 2H15  O16 
CONECT      O16    2 C15  S17 
CONECT      S17    4 O16  O19  O1A  O18 
CONECT      O18    2 S17 HO18 
CONECT      O19    1 S17 
CONECT      O1A    1 S17 
CONECT      C1B    4 C12  H1B  O1C  C1E 
CONECT      O1C    2 C1B HO1C 
CONECT      C1E    4 C1B  C1K  H1E  N1F 
CONECT      S1G    4 N1F  O1H  O1I  O1J 
CONECT      O1H    1 S1G 
CONECT      O1I    1 S1G 
CONECT      O1J    2 S1G HO1J 
CONECT      C1K    4 O14  C1E  O1L  H1K 
CONECT      O1L    2 C1K  C20 
CONECT      C20    4 O1L  C26  C21  H20 
CONECT      C21    4 C20  C23  H21  O22 
CONECT      O22    2 C21  C2C 
CONECT      C23    3 C21  O24  O25 
CONECT      O24    2 C23 HO24 
CONECT      O25    1 C23 
CONECT      C26    4 C20  C29  H26  O27 
CONECT      O27    2 C26 HO27 
CONECT      C29    4 C26  C2C  H29  O2A 
CONECT      O2A    2 C29 HO2A 
CONECT      C2C    4 O22  C29  H2C  O2D 
CONECT      O2D    2 C2C  C30 
CONECT      C30    4 O2D  H30  C31  C39 
CONECT      C31    4 C30  H31  O32  C33 
CONECT      O32    2 C31  C3L 
CONECT      C33    4 C31 1H33 2H33  O34 
CONECT      O34    2 C33  S35 
CONECT      S35    4 O34  O36  O38  O37 
CONECT      O36    1 S35 
CONECT      O37    2 S35 HO37 
CONECT      O38    1 S35 
CONECT      C39    4 C30  C3F  H39  O3A 
CONECT      O3A    2 C39  S3B 
CONECT      S3B    4 O3A  O3D  O3E  O3C 
CONECT      O3C    2 S3B HO3C 
CONECT      O3D    1 S3B 
CONECT      O3E    1 S3B 
CONECT      C3F    4 C39  C3L  H3F  N3G 
CONECT      S3H    4 N3G  O3J  O3K  O3I 
CONECT      O3I    2 S3H HO3I 
CONECT      O3J    1 S3H 
CONECT      O3K    1 S3H 
CONECT      C3L    4 O32  C3F  H3L  O3M 
CONECT      O3M    2 C3L  C40 
CONECT      C40    4 O3M  H40  C41  C46 
CONECT      C41    4 C40  H41  O42  C43 
CONECT      O42    2 C41  C4F 
CONECT      C43    3 C41  O45  O44 
CONECT      O44    2 C43 HO44 
CONECT      O45    1 C43 
CONECT      C46    4 C40  C49  H46  O47 
CONECT      O47    2 C46 HO47 
CONECT      C49    4 C46  C4F  H49  O4A 
CONECT      O4A    2 C49  S4B 
CONECT      S4B    4 O4A  O4D  O4E  O4C 
CONECT      O4C    2 S4B HO4C 
CONECT      O4D    1 S4B 
CONECT      O4E    1 S4B 
CONECT      C4F    4 O42  C49  H4F  O4G 
CONECT      O4G    2 C4F  C50 
CONECT      C50    4 O4G  H50  C59  C51 
CONECT      C51    4 C50  O52  H51  C53 
CONECT      O52    2 C51  C5L 
CONECT      C53    4 C51 1H53 2H53  O54 
CONECT      O54    2 C53  S55 
CONECT      S55    4 O54  O58  O56  O57 
CONECT      O56    1 S55 
CONECT      O57    2 S55 HO57 
CONECT      O58    1 S55 
CONECT      C59    4 C50  H59  O5A  C5F 
CONECT      O5A    2 C59 HO5A 
CONECT      C5F    4 C59  H5F  N5G  C5L 
CONECT      S5H    4 N5G  O5I  O5J  O5K 
CONECT      O5I    1 S5H 
CONECT      O5J    1 S5H 
CONECT      O5K    2 S5H HO5K 
CONECT      C5L    4 O52  C5F  H5L  O5M 
CONECT      O5M    2 C5L  C5N 
CONECT      C5N    4 O5M 1H5N 2H5N 3H5N 
CONECT      N5G    3 C5F  S5H HN5G 
CONECT      N3G    3 C3F  S3H HN3G 
CONECT      N1F    3 C1E  S1G HN1F 
xxCONECT     HO24    1 O24 
CONECT      H21    1 C21 
CONECT      H2C    1 C2C 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H3L    1 C3L 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H4F    1 C4F 
CONECT      H50    1 C50 
CONECT      H59    1 C59 
CONECT     HO5A    1 O5A 
CONECT      H5F    1 C5F 
CONECT     HN5G    1 N5G 
CONECT     HO5K    1 O5K 
CONECT      H5L    1 C5L 
CONECT     1H5N    1 C5N 
CONECT     2H5N    1 C5N 
CONECT     3H5N    1 C5N 
CONECT      H51    1 C51 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     HO57    1 O57 
CONECT      H49    1 C49 
CONECT     HO4C    1 O4C 
CONECT      H46    1 C46 
CONECT     HO47    1 O47 
xxCONECT     HO44    1 O44 
CONECT      H3F    1 C3F 
CONECT     HN3G    1 N3G 
CONECT     HO3I    1 O3I 
CONECT      H39    1 C39 
CONECT     HO3C    1 O3C 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     HO37    1 O37 
CONECT      H29    1 C29 
CONECT     HO2A    1 O2A 
CONECT      H26    1 C26 
CONECT     HO27    1 O27 
CONECT      H20    1 C20 
CONECT      H1K    1 C1K 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     HO18    1 O18 
CONECT      H12    1 C12 
CONECT     HO10    1 O10 
CONECT      H1B    1 C1B 
CONECT     HO1C    1 O1C 
CONECT      H1E    1 C1E 
CONECT     HN1F    1 N1F 
CONECT     HO1J    1 O1J 
END
HET    NTO            144
HETNAM     NTO TRISULFOAMINO HEPARIN PENTASACCHARIDE
FORMUL      NTO    C31 H53 N3 O49 S8

RESIDUE   NTP    160
CONECT      O10    2 C11  C12 
CONECT      C11    4 O10 1H11 2H11 3H11 
CONECT      C12    4 O10  C13  C1B  H12 
CONECT      C13    4 C12  O14  C15  H13 
CONECT      O14    2 C13  C1K 
CONECT      C15    4 C13  O16 1H15 2H15 
CONECT      O16    2 C15  S17 
CONECT      S17    4 O16  O18  O19  O1A 
CONECT      O18    2 S17  HO8 
CONECT      O19    1 S17 
CONECT      O1A    1 S17 
CONECT      C1B    4 C12  O1C  C1E  H1B 
CONECT      O1C    2 C1B  C1D 
CONECT      C1D    4 O1C 1H1D 2H1D 3H1D 
CONECT      C1E    4 C1B  O1F  C1K  H1E 
CONECT      O1F    2 C1E  S1G 
CONECT      S1G    4 O1F  O1H  O1I  O1J 
CONECT      O1H    1 S1G 
CONECT      O1I    2 S1G  HO1 
CONECT      O1J    1 S1G 
CONECT      C1K    4 O14  C1E  O1L  H1K 
CONECT      O1L    2 C1K  C20 
CONECT      C20    4 O1L  C21  C26  H20 
CONECT      C21    4 C20  O22  C23  H21 
CONECT      O22    2 C21  C2C 
CONECT      C23    3 C21  O24  O25 
CONECT      O24    1 C23 
CONECT      O25    2 C23  H25 
CONECT      C26    4 C20  O27  C29  H26 
CONECT      O27    2 C26  C28 
CONECT      C28    4 O27 1H28 2H28 3H28 
CONECT      C29    4 C26  O2A  C2C  H29 
CONECT      O2A    2 C29  C2B 
CONECT      C2B    4 O2A 1H2B 2H2B 3H2B 
CONECT      C2C    4 O22  C29  O2D  H2C 
CONECT      O2D    2 C2C  C30 
CONECT      C30    4 O2D  C31  C39  H30 
CONECT      C31    4 C30  O32  C33  H31 
CONECT      O32    2 C31  C3L 
CONECT      C33    4 C31  O34 1H33 2H33 
CONECT      O34    2 C33  S35 
CONECT      S35    4 O34  O36  O37  O38 
CONECT      O36    1 S35 
CONECT      O37    2 S35  HO7 
CONECT      O38    1 S35 
CONECT      C39    4 C30  O3A  C3F  H39 
CONECT      O3A    2 C39  S3B 
CONECT      S3B    4 O3A  O3C  O3D  O3E 
CONECT      O3C    1 S3B 
CONECT      O3D    2 S3B DHO3 
CONECT      O3E    1 S3B 
CONECT      C3F    4 C39  O3G  C3L  H3F 
CONECT      O3G    2 C3F  S3H 
CONECT      S3H    4 O3G  O3I  O3J  O3K 
CONECT      O3I    2 S3H IHO3 
CONECT      O3J    1 S3H 
CONECT      O3K    1 S3H 
CONECT      C3L    4 O32  C3F  O3M  H3L 
CONECT      O3M    2 C3L  C40 
CONECT      C40    4 O3M  C41  C46  H40 
CONECT      C41    4 C40  O42  C43  H41 
CONECT      O42    2 C41  C4F 
CONECT      C43    3 C41  O44  O45 
CONECT      O44    1 C43 
CONECT      O45    2 C43  H45 
CONECT      C46    4 C40  O47  C49  H46 
CONECT      O47    2 C46  C48 
CONECT      C48    4 O47 1H48 2H48 3H48 
CONECT      C49    4 C46  O4A  C4F  H49 
CONECT      O4A    2 C49  S4B 
CONECT      S4B    4 O4A  O4C  O4D  O4E 
CONECT      O4C    2 S4B  HO4 
CONECT      O4D    1 S4B 
CONECT      O4E    1 S4B 
CONECT      C4F    4 O42  C49  O4G  H4F 
CONECT      O4G    2 C4F  C50 
CONECT      C50    4 O4G  C51  C59  H50 
CONECT      C51    4 C50  O52  C53  H51 
CONECT      O52    2 C51  C5L 
CONECT      C53    4 C51  O54 1H53 2H53 
CONECT      O54    2 C53  S55 
CONECT      S55    4 O54  O56  O57  O58 
CONECT      O56    1 S55 
CONECT      O57    1 S55 
CONECT      O58    2 S55  H58 
CONECT      C59    4 C50  O5A  C5F  H59 
CONECT      O5A    2 C59  S5B 
CONECT      S5B    4 O5A  O5C  O5D  O5E 
CONECT      O5C    1 S5B 
CONECT      O5D    2 S5B DHO5 
CONECT      O5E    1 S5B 
CONECT      C5F    4 C59  O5G  C5L  H5F 
CONECT      O5G    2 C5F  S5H 
CONECT      S5H    4 O5G  O5I  O5J  O5K 
CONECT      O5I    2 S5H IHO5 
CONECT      O5J    1 S5H 
CONECT      O5K    1 S5H 
CONECT      C5L    4 O52  C5F  O5M  H5L 
CONECT      O5M    2 C5L  C5N 
CONECT      C5N    4 O5M 1H5N 2H5N 3H5N 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HO8    1 O18 
CONECT      H1B    1 C1B 
CONECT     1H1D    1 C1D 
CONECT     2H1D    1 C1D 
CONECT     3H1D    1 C1D 
CONECT      H1E    1 C1E 
CONECT      HO1    1 O1I 
CONECT      H1K    1 C1K 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
xxCONECT      H25    1 O25 
CONECT      H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     3H2B    1 C2B 
CONECT      H2C    1 C2C 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      HO7    1 O37 
CONECT      H39    1 C39 
CONECT     DHO3    1 O3D 
CONECT      H3F    1 C3F 
CONECT     IHO3    1 O3I 
CONECT      H3L    1 C3L 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
xxCONECT      H45    1 O45 
CONECT      H46    1 C46 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT      H49    1 C49 
CONECT      HO4    1 O4C 
CONECT      H4F    1 C4F 
CONECT      H50    1 C50 
CONECT      H51    1 C51 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H58    1 O58 
CONECT      H59    1 C59 
CONECT     DHO5    1 O5D 
CONECT      H5F    1 C5F 
CONECT     IHO5    1 O5I 
CONECT      H5L    1 C5L 
CONECT     1H5N    1 C5N 
CONECT     2H5N    1 C5N 
CONECT     3H5N    1 C5N 
END
HET    NTP            160
HETNAM     NTP HEPARIN PENTASACCHARIDE
FORMUL      NTP    C36 H60 O55 S9

RESIDUE   NTS     27
CONECT      C1     3 C2   C9   S1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   S3  
CONECT      C4     3 C3   C10  H4  
CONECT      C5     3 C6   C10  H5  
CONECT      C6     3 C5   C7   S6  
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      O11    1 S1  
CONECT      O12    1 S1  
CONECT      O13    1 S1  
CONECT      O31    1 S3  
CONECT      O32    1 S3  
CONECT      O33    1 S3  
CONECT      O61    1 S6  
CONECT      O62    1 S6  
CONECT      O63    1 S6  
CONECT      S1     4 C1   O11  O12  O13 
CONECT      S3     4 C3   O31  O32  O33 
CONECT      S6     4 C6   O61  O62  O63 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
END
HET    NTS             27
HETNAM     NTS NAPHTHALENE TRISULFONATE
FORMUL      NTS    C10 H5 O9 S3 3-

RESIDUE   NTU     62
CONECT      C2*    4 S1* 1H2* 2H2* 3H2* 
CONECT      S1*    2 C2*  C1* 
CONECT      N1     2 C1*  C1  
CONECT      N2     3 C1* 1HN2 2HN2 
CONECT      C1*    3 S1*  N1   N2  
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   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  N3  1H14 2H14 
CONECT      C4*    4 S2* 1H4* 2H4* 3H4* 
CONECT      S2*    2 C4*  C3* 
CONECT      N3     2 C14  C3* 
CONECT      N4     3 C3* 1HN4 2HN4 
CONECT      C3*    3 S2*  N3   N4  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     3H2*    1 C2* 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     3H4*    1 C4* 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    NTU             62
HETNAM     NTU N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE
FORMUL      NTU    C18 H38 N4 S2

RESIDUE   NTZ     24
CONECT      C1     3 C2   N1   N21 
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   N1   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      N1     3 C1   C5   N17 
CONECT      N17    2 N1   N18 
CONECT      N18    2 N17  N21 
CONECT      N21    2 C1   N18 
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      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    NTZ             24
HETNAM     NTZ NOJIRIMYCINE TETRAZOLE
FORMUL      NTZ    C6 H10 N4 O4

RESIDUE   NU1     21
CONECT      C5     3 O5   C4A  C6  
CONECT      O5     2 C5   HO5 
CONECT      C4A    3 C5   N4   C8A 
CONECT      N4     2 C4A  C3  
CONECT      C3     3 N4   C9   N2  
CONECT      C9     4 C3  1H9  2H9  3H9  
CONECT      N2     3 C3   C1   HN2 
CONECT      C1     3 N2   O1   C8A 
CONECT      O1     1 C1  
CONECT      C8A    3 C4A  C1   C8  
CONECT      C8     3 C8A  C7   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C5   C7   H6  
CONECT      HN2    1 N2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HO5    1 O5  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
END
HET    NU1             21
HETSYN     NU1 NU1025
HETNAM     NU1 8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE
FORMUL      NU1    C9 H8 N2 O2

RESIDUE   NU5     66
CONECT      O2     1 S1  
CONECT      S1     4 O2   C19  O3   C22 
CONECT      O3     1 S1  
CONECT      C22    4 S1   C23 1H22 2H22 
CONECT      C23    4 C22  N6  1H23 2H23 
CONECT      N6     3 C23  C24  HN6 
CONECT      C24    4 N6   C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  O4  1H26 2H26 
CONECT      O4     2 C26  HO4 
CONECT      C19    3 S1   C20  C18 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    3 C17  N2   C21 
CONECT      C21    3 C16  C20  H21 
CONECT      C20    3 C19  C21  H20 
CONECT      N2     3 C16  C2   HN2 
CONECT      C2     3 N2   N3   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   O6  
CONECT      C5     3 C6   C4   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   N9   H8  
CONECT      N9     3 C8   C4   HN9 
CONECT      C4     3 C5   N9   N3  
CONECT      N3     2 C2   C4  
CONECT      O6     2 C6   C9  
CONECT      C9     4 O6   C10 1H9  2H9  
CONECT      C10    4 C9   C11  C15  H10 
CONECT      C15    4 C10  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      HN6    1 N6  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      HO4    1 O4  
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      HN2    1 N2  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HN9    1 N9  
END
HET    NU5             66
HETNAM     NU5 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}
HETNAM   2 NU5 PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL
FORMUL      NU5    C23 H32 N6 O4 S1

RESIDUE   NVA     19
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG  1HD  2HD  3HD  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
xxCONECT      HXT    1 OXT 
END
HET    NVA             19
HETNAM     NVA NORVALINE
FORMUL      NVA    C5 H11 N1 O2

RESIDUE   NVG     52
CONECT      OAC    1 CAV 
CONECT      CAV    3 OAC  NAO  NBD 
CONECT      NAO    2 CAV  CAT 
CONECT      CAT    3 NAO  NAA  CAF 
CONECT      NAA    3 CAT 1HAA 2HAA 
CONECT      CAF    3 CAT  CAG  HAF 
CONECT      CAG    3 CAF  NBD  HAG 
CONECT      NBD    3 CAV  CAG  CBC 
CONECT      CBC    4 NBD  OAS  CBA  HBC 
CONECT      OAS    2 CBC  CBB 
CONECT      CBA    4 CBC  OAE  CAZ  HBA 
CONECT      OAE    2 CBA  HAE 
CONECT      CAZ    4 CBA  OAD  CBB  HAZ 
CONECT      OAD    2 CAZ  HAD 
CONECT      CBB    4 OAS  CAZ  CAN  HBB 
CONECT      CAN    4 CBB  NAQ 1HAN 2HAN 
CONECT      NAQ    3 CAN  CAU  HAQ 
CONECT      CAU    3 NAQ  OAB  CAL 
CONECT      OAB    1 CAU 
CONECT      CAL    4 CAU  CAM 1HAL 2HAL 
CONECT      CAM    4 CAL  CAW 1HAM 2HAM 
CONECT      CAW    3 CAM  NAR  NAP 
CONECT      NAR    3 CAW  CAY  HAR 
CONECT      CAY    3 NAR  CAK  CAX 
CONECT      CAK    3 CAY  CAI  HAK 
CONECT      CAI    3 CAK  CAH  HAI 
CONECT      CAH    3 CAI  CAJ  HAH 
CONECT      CAJ    3 CAH  CAX  HAJ 
CONECT      CAX    3 CAY  CAJ  NAP 
CONECT      NAP    2 CAW  CAX 
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT      HAF    1 CAF 
CONECT      HAG    1 CAG 
CONECT      HBC    1 CBC 
CONECT      HBA    1 CBA 
CONECT      HBB    1 CBB 
CONECT      HAE    1 OAE 
CONECT      HAZ    1 CAZ 
CONECT      HAD    1 OAD 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT      HAQ    1 NAQ 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HAR    1 NAR 
CONECT      HAK    1 CAK 
CONECT      HAI    1 CAI 
CONECT      HAH    1 CAH 
CONECT      HAJ    1 CAJ 
END
HET    NVG             52
HETNAM     NVG 4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]
HETNAM   2 NVG AMINO}-5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-
HETNAM   3 NVG ONE
FORMUL      NVG    C19 H22 N6 O5

RESIDUE   NVI     14
CONECT      N1     3 C2   C5   C6  
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      C6     3 N1   C7   H6  
CONECT      C7     3 C6  1H7  2H7  
CONECT      H2     1 C2  
CONECT      HN3    1 N3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
END
HET    NVI             14
HETNAM     NVI 1-VINYLIMIDAZOLE
FORMUL      NVI    C5 H7 N2 1+

RESIDUE   NVP     34
CONECT      N1     3 CA   C2   C15 
CONECT      CA     4 N1   CB   CC   HCA 
CONECT      CB     4 CA   CC  1HCB 2HCB 
CONECT      CC     4 CA   CB  1HCC 2HCC 
CONECT      N3     2 C4   C2  
CONECT      C4     3 N3   C5   HC4 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C5   CD   C7  
CONECT      CD     4 C6  1HCD 2HCD 3HCD 
CONECT      C2     3 N1   N3   C7  
CONECT      C7     3 C6   C2   N8  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   OE   C10 
CONECT      OE     1 C9  
CONECT      C10    3 C9   C15  C11 
CONECT      C15    3 N1   C10  N14 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  N14  H13 
CONECT      N14    2 C15  C13 
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     3HCD    1 CD  
CONECT      HC5    1 C5  
CONECT      HC4    1 C4  
CONECT      HN8    1 N8  
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HCA    1 CA  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
END
HET    NVP             34
HETSYN     NVP NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE
HETNAM     NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-
HETNAM   2 NVP B:2',3'-E][1,4]DIAZEPIN-6-ONE
FORMUL      NVP    C15 H14 N4 O1

RESIDUE   NW1     35
CONECT      N1     2 C6   C2  
CONECT      C6     3 N1   O6   C5  
CONECT      O6     2 C6   C1  
CONECT      C1     4 O6   C3  2H1  1H1  
CONECT      C3     4 C1   C11  C7   H3  
CONECT      C11    4 C3   C10 2H11 1H11 
CONECT      C10    4 C11  C9  2H10 1H10 
CONECT      C9     4 C10  C8  2H9  1H9  
CONECT      C8     4 C9   C7  2H8  1H8  
CONECT      C7     4 C3   C8  2H7  1H7  
CONECT      C5     3 C6   N7   C4  
CONECT      N7     2 C5   O8  
CONECT      O8     1 N7  
CONECT      C4     3 C5   N9   N3  
CONECT      N9     3 C4  3H9N 2H9N 
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   N2  
CONECT      N2     3 C2  2H2  1H2  
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT      H3     1 C3  
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H10    1 C10 
CONECT     1H10    1 C10 
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     3H9N    1 N9  
CONECT     2H9N    1 N9  
CONECT     2H2     1 N2  
CONECT     1H2     1 N2  
END
HET    NW1             35
HETNAM     NW1 6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE
FORMUL      NW1    C11 H17 N5 O2

RESIDUE   NWA     31
CONECT      N1     4 C2   C8   C9   C10 
CONECT      C2     4 N1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C5     4 O7   O8   C6   C4  
CONECT      O7     2 C5   H7  
CONECT      O8     2 C5   H8  
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
CONECT      C8     4 N1  1H8C 2H8C 3H8C 
CONECT      C9     4 N1  1H9C 2H9C 3H9C 
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H7     1 O7  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT      H8     1 O8  
END
HET    NWA             31
HETNAM     NWA 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM
FORMUL      NWA    C8 H20 N1 O2

RESIDUE   NWB     28
CONECT      N1     4 C2   C10  C8   C9  
CONECT      C2     4 N1   C3  1H2C 2HA  
CONECT      C3     4 C2   C14 1HA  2HB  
CONECT      C5     3 O7   C6   C14 
CONECT      O7     2 C5   H7  
CONECT      C6     3 C5  1H6C 2H6C 
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT      C8     4 N1  1H8C 2H8C 3H8C 
CONECT      C14    4 C3   C5  1H14 2H14 
CONECT      C9     4 N1  1H9C 2H9C 3H9C 
CONECT     1H2C    1 C2  
CONECT     2HA     1 C2  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1HA     1 C3  
CONECT     2HB     1 C3  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H7     1 O7  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
END
HET    NWB             28
HETNAM     NWB N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM
FORMUL      NWB    C8 H18 N1 O1

RESIDUE   NXA     16
CONECT      N      3 CA   C1   H   
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HB  
CONECT      CB     4 CA  1HBC 2HBC 3HBC 
CONECT      OD1    2 C1  1HD  
CONECT      OD2    1 C1  
CONECT      C1     3 N    OD1  OD2 
CONECT      OXT    1 C   
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     3HBC    1 CB  
xxCONECT      HB     1 O   
CONECT     1HD     1 OD1 
END
HET    NXA             16
HETNAM     NXA N-CARBOXYALANINE
FORMUL      NXA    C4 H7 N1 O4

RESIDUE   NXD     50
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C10    3 C11  N5   O10 
CONECT      O10    1 C10 
CONECT      N5     3 C10  C5   HN5 
CONECT      C5     4 N5   C6   H5   C4  
CONECT      C4     4 C5   H4   O4   C3  
CONECT      O4     2 C4   HO4 
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1   O2   O6  
CONECT      C1     3 C2   O1A  O1B 
CONECT      O1A    2 C1   H1A 
CONECT      O1B    1 C1  
CONECT      O2     2 C2   CB  
CONECT      CB     4 O2  1HB  2HB  3HB  
CONECT      O6     2 C2   C6  
CONECT      C6     4 C5   O6   H6   C7  
CONECT      C7     4 C6   H7   O7   C8  
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7   H8   O8   C9  
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8  1H9  2H9   NAB 
CONECT      NAB    3 C9   HAB  CAC 
CONECT      CAC    3 NAB  OAD  CAF 
CONECT      OAD    1 CAC 
CONECT      CAF    3 CAC  OAG  NAK 
CONECT      OAG    1 CAF 
CONECT      NAK    3 CAF 1HAK 2HAK 
xxCONECT      H1A    1 O1A 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HAB    1 NAB 
CONECT     1HAK    1 NAK 
CONECT     2HAK    1 NAK 
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    NXD             50
HETSYN     NXD ALPHA METHYL -9-(AMINOOXALYL-AMINO)-9-DEOXYNEU5AC,
HETSYN   2 NXD OXAMIDO-NEU5AC
HETNAM     NXD METHYL 5-(ACETYLAMINO)-9-{[AMINO(OXO)ACETYL]AMINO}-3,
HETNAM   2 NXD 5,9-TRIDEOXY-D-GLYCERO-ALPHA-D-GLUCO-NON-2-
HETNAM   3 NXD ULOPYRANOSIDONIC ACID
FORMUL      NXD    C14 H23 N3 O10

RESIDUE   NXN     27
CONECT      O17    1 C12 
CONECT      C12    3 O17  N1   C9  
CONECT      N1     3 C12  C14  H1  
CONECT      C14    4 N1   C15 1H14 2H14 
CONECT      C15    4 C14  S19 1H15 2H15 
CONECT      S19    2 C15  H19 
CONECT      C9     4 C12  O18 1H9  2H9  
CONECT      O18    2 C9   C10 
CONECT      C10    3 O18  C6   C8  
CONECT      C6     3 C10  C5   H6  
CONECT      C5     3 C6   C16  H5  
CONECT      C8     3 C10  C11 CL4  
CONECT     CL4     1 C8  
CONECT      C11    3 C8   C16  H11 
CONECT      C16    3 C5   C11 CL3  
CONECT     CL3     1 C16 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H1     1 N1  
CONECT      H19    1 S19 
END
HET    NXN             27
HETSYN     NXN DICA
HETNAM     NXN 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE
FORMUL      NXN    C10 H11 N1 O2 CL2 S1

RESIDUE   NYC     43
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C23    4 C25  O24  C22  H23 
CONECT      O24    2 C23  H24 
CONECT      C22    4 C23  N26  C14  H22 
CONECT      N26    3 C22 1H26 2H26 
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   C1   H2  
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  C   1H18 2H18 
CONECT      C      3 C18  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H23    1 C23 
CONECT      H24    1 O24 
CONECT      H22    1 C22 
CONECT     1H26    1 N26 
CONECT     2H26    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      H2     1 C2  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
xxCONECT      HXT    1 OXT 
END
HET    NYC             43
HETNAM     NYC [(4E)-2-[(1R,2S)-1-AMINO-2-HYDROXYPROPYL]-4-(1H-INDOL-
HETNAM   2 NYC 3-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]
HETNAM   3 NYC ACETIC ACID
FORMUL      NYC    C17 H18 N4 O4

RESIDUE   NYL     21
CONECT      C1     3 C2   C3   N4  
CONECT      C2     3 C1   C5   HC2 
CONECT      C3     3 C1   C6   HC3 
CONECT      N4     3 C1   C13  HN4 
CONECT      C5     3 C2   C7   HC5 
CONECT      C6     3 C3   C7   HC6 
CONECT      C7     3 C5   C6   HC7 
CONECT      C13    4 N4   C15 1H13 2H13 
CONECT      C15    3 C13  C16  H15 
CONECT      C16    3 C15 1H16 2H16 
CONECT      HC5    1 C5  
CONECT      HC2    1 C2  
CONECT      HC7    1 C7  
CONECT      HC6    1 C6  
CONECT      HC3    1 C3  
CONECT      HN4    1 N4  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
END
HET    NYL             21
HETNAM     NYL N-ALLYL-ANILINE
FORMUL      NYL    C9 H11 N1

RESIDUE   NYM     37
CONECT      N1     3 C6   C2   C1* 
CONECT      C6     3 N1   C5  1HC6 
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4  1HN3 
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C7  
CONECT      C7     4 C5  1HC7 2HC7 3HC7 
CONECT      O4*    2 C1*  C4* 
CONECT      N3*    3 C3* 1H3* 2H3* 
CONECT      C1*    4 N1   O4*  C2* 1H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 N3*  C2*  C4* 1HC3 
CONECT      C4*    4 O4*  C3*  C5* 1H4* 
CONECT      O5*    2 C5*  P1  
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      P1     4 O5*  OP2  OP1  OP3 
CONECT      OP2    2 P1  1HP3 
CONECT      OP1    1 P1  
CONECT      OP3    2 P1  1HP2 
xxCONECT     1HP3    1 OP2 
xxCONECT     1HP2    1 OP3 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H4*    1 C4* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H1*    1 C1* 
CONECT     1HN3    1 N3  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT     1HC6    1 C6  
CONECT     1HC3    1 C3* 
CONECT     1H3*    1 N3* 
CONECT     2H3*    1 N3* 
END
HET    NYM             37
HETSYN     NYM PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,
HETSYN   2 NYM 4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-
HETSYN   3 NYM YLMETHYL] ESTER
HETNAM     NYM 3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE
FORMUL      NYM    C10 H16 N3 O7 P1

RESIDUE   NYP     26
CONECT      C8N    4 N8  1H8N 2H8N 3H8N 
CONECT      N8     3 C8N  C9   C7  
CONECT      C9     3 N8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    2 C10  H11 
CONECT      C7     4 N8   C1  1HC7 2HC7 
CONECT      C1     4 C7   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     1H8N    1 C8N 
CONECT     2H8N    1 C8N 
CONECT     3H8N    1 C8N 
CONECT      H9     1 C9  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
END
HET    NYP             26
HETNAM     NYP N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]
HETNAM   2 NYP METHANAMINIUM
FORMUL      NYP    C11 H14 N1

RESIDUE   NZH     24
CONECT      N      31HN  2HN   CA  
CONECT      CA     4 N    HA   C    CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD2  ND1 
CONECT      ND1    2 CG   CE1 
CONECT      CE1    3 ND1  NE2  HE1 
CONECT      NE2    3 CE1  CD2  C1  
CONECT      CD2    3 CG   NE2  HD2 
CONECT      C      3 CA   H    O   
CONECT      O      1 C   
CONECT      N1     3 N2   C1   HN1 
CONECT      N2     2 N1   N3  
CONECT      N3     2 N2   N4  
CONECT      N4     2 N3   C1  
CONECT      C1     3 NE2  N1   N4  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      H      1 C   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HN1    1 N1  
END
HET    NZH             24
HETSYN     NZH TETRAZOLYL HISTIDINE
HETNAM     NZH (2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-
HETNAM   2 NZH YL]PROPANAL
FORMUL      NZH    C7 H9 N7 O1

RESIDUE   NZQ     82
CONECT     AOP1    1AP2* 
CONECT     AP2*    4AOP1 AOP2 AOP3 AO2* 
CONECT     AOP2    2AP2*  HAK 
CONECT     AOP3    2AP2*  HAJ 
CONECT     AO2*    2AP2* AC2* 
CONECT     AC2*    4AO2* AC3* AC1*  HA' 
CONECT     AC3*    4AC2* AO3* AC4*  HAA 
CONECT     AO3*    2AC3*  HAC 
CONECT     AC1*    4AC2* AN9  AO4*  HAB 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7   HAE 
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC4  AC6  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3  AN1   HAF 
CONECT     AN1     2AC2  AC6  
CONECT     AC6     3AC5  AN1  AN6  
CONECT     AN6     3AC6  1HA' 2HA' 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC4*    4AC3* AO4* AC5*  HAD 
CONECT     AC5*    4AC4* AO5* 1HAA 2HAA 
CONECT     AO5*    2AC5* AP   
CONECT     AP      4AO5* AO1  AO2   O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP    HAL 
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     2NP    HNK 
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* 1HN' 2HN' 
CONECT     NC4*    4NC5* NO4* NC3*  HN' 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC1*    4NO4* NC2* NN1   HNB 
CONECT     NC2*    4NC1* NO2* NC3*  HNC 
CONECT     NO2*    2NC2*  HND 
CONECT     NC3*    4NC4* NC2* NO3*  HNA 
CONECT     NO3*    2NC3*  HNE 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3   HNF 
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NN7  NO7  
CONECT     NN7     3NC7  1HNB 2HNB 
CONECT     NO7     1NC7  
CONECT     NC4     4NC3  NC5  1HNA 2HNA 
CONECT     NC5     4NC4  NO5  NC6   HNG 
CONECT     NO5     2NC5   HNH 
CONECT     NC6     4NN1  NC5  NO6   HC6 
CONECT     NO6     2NC6   HO6 
CONECT      HA'    1AC2* 
CONECT      HAA    1AC3* 
CONECT      HAB    1AC1* 
CONECT      HAC    1AO3* 
CONECT      HAD    1AC4* 
CONECT      HAE    1AC8  
CONECT      HAF    1AC2  
CONECT     1HA'    1AN6  
CONECT     2HA'    1AN6  
CONECT     1HAA    1AC5* 
CONECT     2HAA    1AC5* 
CONECT     1HN'    1NC5* 
CONECT     2HN'    1NC5* 
CONECT      HN'    1NC4* 
CONECT      HNA    1NC3* 
CONECT      HNB    1NC1* 
CONECT      HNC    1NC2* 
CONECT      HND    1NO2* 
CONECT      HNE    1NO3* 
CONECT      HNF    1NC2  
CONECT     1HNA    1NC4  
CONECT     2HNA    1NC4  
CONECT     1HNB    1NN7  
CONECT     2HNB    1NN7  
CONECT      HNG    1NC5  
CONECT      HNH    1NO5  
xxCONECT      HAL    1AO2  
CONECT      HNK    1NO2  
xxCONECT      HAK    1AOP2 
xxCONECT      HAJ    1AOP3 
CONECT      HC6    1NC6  
CONECT      HO6    1NO6  
END
HET    NZQ             82
HETNAM     NZQ 5,6-DIHYDROXY-NADP
FORMUL      NZQ    C21 H32 N7 O19 P3

RESIDUE   O        1
CONECT      O      0
END
HET    O                1
HETNAM     O   OXYGEN ATOM
FORMUL      O      O1

RESIDUE   O16     50
CONECT      O1     1 C1  
CONECT      C1     3 O1   N1   C24 
CONECT      N1     3 C1   N2   HN1 
CONECT      N2     3 N1   C2   HN2 
CONECT      C2     3 N2   O2   C3  
CONECT      O2     1 C2  
CONECT      C3     3 C2   C24  C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C22  N3  
CONECT      N3     3 C5   N4   N6  
CONECT      N4     2 N3   C6  
CONECT      C6     3 N4   C7   N5  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   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 C12  C14  H13 
CONECT      C14    3 C9   C13  H14 
CONECT      N5     2 C6   N6  
CONECT      N6     3 N3   N5   C15 
CONECT      C15    3 N6   N7   S1  
CONECT      N7     2 C15  C16 
CONECT      C16    3 N7   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  S1  
CONECT      S1     2 C15  C21 
CONECT      C22    3 C5   C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C1   C3   C23 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H4     1 C4  
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      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
END
HET    O16             50
HETSYN     O16 2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL)
HETSYN   2 O16 TETRAZOLIUM CHLORIDE
HETNAM     O16 3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-
HETNAM   2 O16 TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-
HETNAM   3 O16 TETRAAZOL-2-IUM
FORMUL      O16    C24 H16 N7 O2 S1 1+

RESIDUE   O1C     84
CONECT      C5     3 C10  C6   C4  
CONECT      C10    3 C5   C1   C19 
CONECT      C1     4 C10  C2   H1   O1  
CONECT      C2     4 C1   C28  H2   C3  
CONECT      C3     4 C2   C4   H3   O2  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C14 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C13    4 C14  C12  C18  C17 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C19    3 C10 1H19 2H19 
CONECT      O2     2 C3   HO2 
CONECT      O1     2 C1   HO1 
CONECT      C20    4 C17  H20  C21  C22 
CONECT      C22    4 C20 1H22 2H22  C23 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24  O25  C27  C26 
CONECT      O25    2 C25  H25 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C28    4 C2   C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  O31 1H30 2H30 
CONECT      O31    2 C30  H31 
CONECT      H31    1 O31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
END
HET    O1C             84
HETSYN     O1C 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-
HETSYN   2 O1C HYDROXYPROPYL)-,(1A,2A,3B,5Z,7E)
HETNAM     O1C 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      O1C    C30 H50 O4

RESIDUE   O2       2
CONECT      O1     1 O2  
CONECT      O2     1 O1  
END
HET    O2               2
HETNAM     O2  OXYGEN MOLECULE
FORMUL      O2     O2

RESIDUE   O2C     34
CONECT      P      4 O5*  O2P  O3P  O1P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N4   C5  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     3 C6   C4   H5  
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      O3P    2 P   3HOP 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
END
HET    O2C             34
HETNAM     O2C 3'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      O2C    C9 H14 N3 O7 P1

RESIDUE   O33     99
CONECT      C1     3 O5   N1   C21 
CONECT      C2     4 C20  C3   N1   H2  
CONECT      C3     3 C2   O3   N2  
CONECT      C4     4 C5   N2   C7   H4  
CONECT      C5     4 C4   O1   C6   H5  
CONECT      C6     3 C5   N3   O2  
CONECT      C7     4 C4   C8  1H7  2H7  
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C8   C10  H9  
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C14    4 S1   N3  1H14 2H14 
CONECT      C16    4 C15  N3   C17  H16 
CONECT      C18    4 C15 1H18 2H18 3H18 
CONECT      C19    4 C15 1H19 2H19 3H19 
CONECT      C20    4 C2   S2  1H20 2H20 
CONECT      C21    4 C1   O6  1H21 2H21 
CONECT      C22    4 S2  1H22 2H22 3H22 
CONECT      C27    3 C28  C26  C29 
CONECT      C28    3 C27  C23  C31 
CONECT      C29    3 C27  N5   H29 
CONECT      C30    3 C31  N5   H30 
CONECT      C31    3 C28  C30  H31 
CONECT      C32    4 N4   C36  C33  H32 
CONECT      O4     1 C17 
CONECT      C17    3 C16  O4   N4  
CONECT      N4     3 C32  C17  HN4 
CONECT      C33    3 C32  C34  C37 
CONECT      C37    3 C33  C38  H37 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    3 C39  C34  H40 
CONECT      C34    3 C33  C40  C35 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C32  C35  O7   H36 
CONECT      O7     2 C36  HO7 
CONECT      C15    4 C16  C18  C19  S1  
CONECT      S1     2 C14  C15 
CONECT      N3     3 C6   C14  C16 
CONECT      O2     1 C6  
CONECT      O1     2 C5   HO1 
CONECT      C10    3 C9   C11  H10 
CONECT      C13    3 C8   C12  H13 
CONECT      N2     3 C3   C4   HN2 
CONECT      O3     1 C3  
CONECT      S2     2 C20  C22 
CONECT      N1     3 C1   C2   HN1 
CONECT      O5     1 C1  
CONECT      O6     2 C21  C23 
CONECT      C23    3 C28  O6   C24 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C27  C25  H26 
CONECT      N5     2 C29  C30 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      HN4    1 N4  
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H36    1 C36 
CONECT      HO7    1 O7  
CONECT      HO1    1 O1  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
END
HET    O33             99
HETNAM     O33 (4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-
HETNAM   2 O33 3-[(2S,3S)-2-HYDROXY-3-({N-[(ISOQUINOLIN-5-YLOXY)
HETNAM   3 O33 ACETYL]-S-METHYL-L-CYSTEINYL}AMINO)-4-PHENYLBUTANOYL]-
HETNAM   4 O33 5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE
FORMUL      O33    C40 H45 N5 O7 S2

RESIDUE   O4M     13
CONECT     MN      4 O1   O2   O3   O4  
CONECT      O4     3MN   1HO4 2HO4 
CONECT      O3     3MN   1HO3 2HO3 
CONECT      O2     3MN   1HO2 2HO2 
CONECT      O1     3MN   1HO1 2HO1 
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    O4M             13
HETNAM     O4M MANGANESE TETRAHYDRATE ION
FORMUL      O4M    H8 O4 MN1 2+

RESIDUE   OAA     12
CONECT      O1     1 C1  
CONECT      O2     1 C1  
CONECT      O4     1 C4  
CONECT      O5     2 C4   HO5 
CONECT      O3     1 C3  
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 O3   C2   C4  
CONECT      C4     3 O4   O5   C3  
CONECT      HO5    1 O5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    OAA             12
HETNAM     OAA OXALOACETATE ION
FORMUL      OAA    C4 H3 O5 1-

RESIDUE   OAC     25
CONECT      O      1 C   
CONECT      C      3 O    CA   OXT 
CONECT      CA     4 C    CB1  CB2  HA  
CONECT      CB1    4 CA   CG  1HB1 2HB1 
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
CONECT      CG     3 CB1  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  HH  
CONECT      OXT    2 C    HXT 
CONECT      HA     1 CA  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HZ     1 CZ  
CONECT      HE2    1 CE2 
CONECT      HH     1 OH  
CONECT      HXT    1 OXT 
END
HET    OAC             25
HETNAM     OAC TRANS-O-HYDROXY-ALPHA-METHYL CINNAMATE
FORMUL      OAC    C10 H12 O3

RESIDUE   OAD     64
CONECT      PA     4 O1A  O2A  O5*  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* 4H*  
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2* 3H*  
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1* 2H*  
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9  1H*  
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B RO5* 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT     RO2*    2RC2* RC6* 
CONECT     RO5*    2 PB  RC5* 
CONECT     RC5*    4RO5* RC4* 1H5R 2H5R 
CONECT     RC4*    4RC5* RO4* RC3* 4HR* 
CONECT     RO4*    2RC4* RC1* 
CONECT     RC3*    4RC4* RO3* RC2* 3HR* 
CONECT     RO3*    2RC3* 3HOR 
CONECT     RC2*    4RO2* RC3* RC1* 2HR* 
CONECT     RC1*    4RO4* RC2* RO1* 1HR* 
CONECT     RO1*    2RC1* 1HOR 
CONECT     RC6*    3RO2* RO6* RC7* 
CONECT     RO6*    1RC6* 
CONECT     RC7*    4RC6* 1H7R 2H7R 3H7R 
CONECT      H2     1 C2  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H8     1 C8  
CONECT     1H*     1 C1* 
CONECT     2H*     1 C2* 
CONECT     2HO*    1 O2* 
CONECT     3H*     1 C3* 
CONECT     3HO*    1 O3* 
CONECT     4H*     1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     1H5R    1RC5* 
CONECT     2H5R    1RC5* 
CONECT     1HOR    1RO1* 
CONECT     1HR*    1RC1* 
CONECT     3HOR    1RO3* 
CONECT     2HR*    1RC2* 
CONECT     3HR*    1RC3* 
CONECT     4HR*    1RC4* 
CONECT     1H7R    1RC7* 
CONECT     2H7R    1RC7* 
CONECT     3H7R    1RC7* 
END
HET    OAD             64
HETNAM     OAD 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE
FORMUL      OAD    C17 H25 N5 O15 P2

RESIDUE   OAI     26
CONECT      C1     3 C2   C6   N11 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   N12 
CONECT      C4     3 C3   C5   C18 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C9  
CONECT      C9     3 C6   C10  H9  
CONECT      C10    3 C9   N11  H10 
CONECT      N11    3 C1   C10  H11 
CONECT      N12    3 C3   C13  H12 
CONECT      C13    3 N12  C14  O17 
CONECT      C14    3 C13  O15  O16 
CONECT      O15    1 C14 
CONECT      O16    2 C14  H16 
CONECT      O17    1 C13 
CONECT      C18    3 C4   O19  O20 
CONECT      O19    1 C18 
CONECT      O20    2 C18  H20 
CONECT      H11    1 N11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
xxCONECT      H20    1 O20 
CONECT      H12    1 N12 
xxCONECT      H16    1 O16 
END
HET    OAI             26
HETNAM     OAI 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID
FORMUL      OAI    C11 H8 N2 O5

RESIDUE   OAL     32
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    3 C3   C9   O6  
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 1H15 2H15 
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      O6     1 C10 
CONECT      HO1    1 O1  
CONECT      HC6    1 C6  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
CONECT     HC13    1 C13 
CONECT     HC14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    OAL             32
HETSYN     OAL OXIDIZED ACETYL DITHRANOL
HETNAM     OAL (1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)
HETNAM   2 OAL -ACETIC ACID
FORMUL      OAL    C16 H10 O6

RESIDUE   OAN     44
CONECT      CAH    4 CAG 1HAH 2HAH 3HAH 
CONECT      CAG    3 CAH  OAN  NAI 
CONECT      OAN    1 CAG 
CONECT      NAI    3 CAG  CAB  HAI 
CONECT      CAB    4 NAI  CAC  CAA  HAB 
CONECT      CAC    4 CAB  OAJ  CAD  HAC 
CONECT      OAJ    2 CAC  HAJ 
CONECT      CAD    4 CAC  OAK  CAE  HAD 
CONECT      OAK    2 CAD  HAK 
CONECT      CAE    4 CAD  CAF  OAL  HAE 
CONECT      CAF    4 CAE  OAM 1HAF 2HAF 
CONECT      OAM    2 CAF  HAM 
CONECT      OAL    2 CAE  CAA 
CONECT      CAA    3 CAB  OAL  NAY 
CONECT      NAY    2 CAA  OAQ 
CONECT      OAQ    2 NAY  CAP 
CONECT      CAP    3 OAQ  OAR  NAO 
CONECT      OAR    1 CAP 
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     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     3HAH    1 CAH 
CONECT      HAI    1 NAI 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT      HAJ    1 OAJ 
CONECT      HAD    1 CAD 
CONECT      HAK    1 OAK 
CONECT      HAE    1 CAE 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT      HAM    1 OAM 
CONECT      HAO    1 NAO 
CONECT      HAT    1 CAT 
CONECT      HAX    1 CAX 
CONECT      HAU    1 CAU 
CONECT      HAV    1 CAV 
CONECT      HAW    1 CAW 
END
HET    OAN             44
HETNAM     OAN O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-
HETNAM   2 OAN PHENYLCARBAMATE
FORMUL      OAN    C15 H19 N3 O7

RESIDUE   OAP     73
CONECT      C1     4 C2   S11 1H1  2H1  
CONECT      C2     4 C1   C3   N21  H2  
CONECT      C3     4 C2   C31 1H3  2H3  
CONECT      C31    4 C3   C32 1H31 2H31 
CONECT      C32    3 C31  O31  O32 
CONECT      O31    1 C32 
CONECT      O32    2 C32  HO3 
CONECT      S11    2 C1   C11 
CONECT      C11    3 S11  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    4 C14  C18 1H17 2H17 
CONECT      C18    3 C17  C19  C43 
CONECT      C19    3 C18  C40  H19 
CONECT      C40    3 C19  C41  H40 
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C41  C43  H42 
CONECT      C43    3 C18  C42  H43 
CONECT      N21    3 C2   C21  HN2 
CONECT      C21    3 N21  C22  O21 
CONECT      O21    1 C21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  C50  C54 
CONECT      C50    3 C28  C51  H50 
CONECT      C51    3 C50  C52  H51 
CONECT      C52    3 C51  C53  H52 
CONECT      C53    3 C52  C54  H53 
CONECT      C54    3 C28  C53  H54 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
xxCONECT      HO3    1 O32 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      HN2    1 N21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H50    1 C50 
CONECT      H51    1 C51 
CONECT      H52    1 C52 
CONECT      H53    1 C53 
CONECT      H54    1 C54 
END
HET    OAP             73
HETNAM     OAP 4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-
HETNAM   2 OAP (PHENYLMETHYL)PHENYLTHIO]PENTANOIC ACID
FORMUL      OAP    C31 H37 N1 O3 S1

RESIDUE   OAR     27
CONECT      OH1    2 C6   HO1 
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      N2     3 C4   C5   HN2 
CONECT      N3     2 C5   HN3 
CONECT      N4     3 C5  1HN4 2HN4 
CONECT      C1     4 N1   C2   C6   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 N2   C3  1H4  2H4  
CONECT      C5     3 N2   N3   N4  
CONECT      C6     4 OH1  C1  1H6  2H6  
CONECT      HO1    1 OH1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    OAR             27
HETNAM     OAR N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE
FORMUL      OAR    C6 H16 N4 O1

RESIDUE   OAS     19
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   C1A 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      C2A    4 C1A 1HC2 2HC2 3HC2 
CONECT      C1A    3 OG   C2A  OAC 
CONECT      OAC    1 C1A 
CONECT      OXT    2 C    HXT 
CONECT      HN2    1 N   
CONECT      H      1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HC2    1 C2A 
CONECT     2HC2    1 C2A 
CONECT     3HC2    1 C2A 
END
HET    OAS             19
HETNAM     OAS O-ACETYLSERINE
FORMUL      OAS    C5 H9 N1 O4

RESIDUE   OBA     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   H6  
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      H6     1 C6  
xxCONECT      H18    1 O18 
CONECT      H13    1 N13 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
xxCONECT      H12    1 O12 
END
HET    OBA             22
HETNAM     OBA 2-(OXALYL-AMINO)-BENZOIC ACID
FORMUL      OBA    C9 H7 N1 O5

RESIDUE   OBE     41
CONECT      C1     4 N1   C2   H1   C7  
CONECT      C2     4 C1   C15  H2   C3  
CONECT      C3     4 C2   H3   O1   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4   H5   N1   C6  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C1   C6  1H7  2H7  
CONECT      C8     3 O1   O2   C9  
CONECT      C9     3 C8   C14  C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  O5  
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  1H16 2H16 3H16 
CONECT      N1     4 C1   C5   C16  HN1 
CONECT      O1     2 C3   C8  
CONECT      O2     1 C8  
CONECT      O3     1 C15 
CONECT      O4     1 C15 
CONECT      O5     2 C11  HO5 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      HO5    1 O5  
CONECT      H10    1 C10 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H1     1 C1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN1    1 N1  
END
HET    OBE             41
HETSYN     OBE META-OXYBENZOYLECGONINE
HETNAM     OBE 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]
HETNAM   2 OBE OCTANE-2-CARBOXYLIC ACID
FORMUL      OBE    C16 H19 N1 O5

RESIDUE   OBI     37
CONECT      O3     2 N4   HO3 
CONECT      N4     2 O3   C14 
CONECT      C14    3 N4   C11  H14 
CONECT      C11    3 C14  C12  C10 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  N3   H9  
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  N3   H13 
CONECT      N3     3 C9   C13  C8  
CONECT      C8     4 N3   O2  1H8  2H8  
CONECT      O2     2 C8   C7  
CONECT      C7     4 O2   N2  1H7  2H7  
CONECT      N2     3 C7   C5   C4  
CONECT      C4     3 N2   C3   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C5     3 N2   C6   H5  
CONECT      C6     3 C5   C2   H6  
CONECT      C2     3 C3   C6   C1  
CONECT      C1     3 C2   N1   H1  
CONECT      N1     2 C1   O1  
CONECT      O1     2 N1   HO1 
CONECT      HO3    1 O3  
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
END
HET    OBI             37
HETNAM     OBI 1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME
FORMUL      OBI    C14 H16 N4 O3 2+

RESIDUE   OBN     85
CONECT      C1     4 C2   C10  O1   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  O5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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  O11  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  O14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10  O19 1H19 2H19 
CONECT      C20    3 C17  C21  C22 
CONECT      C21    4 C20  O21 1H21 2H21 
CONECT      C22    3 C20  C23  H22 
CONECT      C23    3 C22  O21  O23 
CONECT      C1'    4 C2'  O3   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' 1H6' 2H6' 3H6' 
CONECT      O1     2 C1   HO1 
CONECT      O3     2 C3   C1' 
CONECT      O5     2 C5   HO5 
CONECT      O11    2 C11  HOE 
CONECT      O14    2 C14  HOF 
CONECT      O19    2 C19  HON 
CONECT      O21    2 C21  C23 
CONECT      O23    1 C23 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    1 C6' 
CONECT      HO1    1 O1  
CONECT      HO5    1 O5  
CONECT      HOE    1 O11 
CONECT      HOF    1 O14 
CONECT      HON    1 O19 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
END
HET    OBN             85
HETNAM     OBN OUABAIN
FORMUL      OBN    C29 H44 O12

RESIDUE   OBP     26
CONECT      CX1    3 CX2  HX1  CX6 
CONECT      CX2    3 CX1  CX7  CX3 
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 CX12 
CONECT      CX8    3 CX7  CX9  HX8 
CONECT      CX9    3 CX8 CX10  HX9 
CONECT     CX10    3 CX9 CX11 HX10 
CONECT     CX11    3CX10 CX12 HX11 
CONECT     CX12    3 CX7 CX11  OH  
CONECT      OH     2CX12  HOH 
CONECT      SX1    3 CX3  OX1  OX2 
CONECT      OX1    1 SX1 
CONECT      OX2    2 SX1  HX2 
CONECT      HOH    1 OH  
CONECT     HX11    1CX11 
CONECT     HX10    1CX10 
CONECT      HX9    1 CX9 
CONECT      HX8    1 CX8 
CONECT      HX1    1 CX1 
CONECT      HX6    1 CX6 
CONECT      HX5    1 CX5 
CONECT      HX4    1 CX4 
CONECT      HX2    1 OX2 
END
HET    OBP             26
HETSYN     OBP 2'-HYDROXYBIPHENYL-2-SULFINIC ACID
HETNAM     OBP 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID
FORMUL      OBP    C12 H10 O3 S1

RESIDUE   OBS     53
CONECT      O4     1 C11 
CONECT      C11    3 O4   O3   C10 
CONECT      O3     2 C11  H3  
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9C 2H9C 
CONECT      C8     4 C9   C7   C3   H8  
CONECT      C7     4 C8   S6  1H7C 2H7C 
CONECT      C5     4 C4   S6  1H5C 2H5C 
CONECT      C3     4 C8   C2   C4   HA  
CONECT      C2     4 C3   C1  1H2C 2H2C 
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  1HEC 2HEC 
CONECT      CD     4 CE   CG  1HDC 2HDC 
CONECT      CG     4 CD   CB  1HGC 2HGC 
CONECT      CB     4 CG   CA  1HBC 2HBC 
CONECT      CA     4 CB   N    C    HB  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      S6     3 C7   C5   O5  
CONECT      O5     2 S6   H5  
CONECT      H3     1 O3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H8     1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      HA     1 C3  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
xxCONECT      H2     1 O2  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HB     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H5     1 O5  
xxCONECT      HXT    1 OXT 
END
HET    OBS             53
HETSYN     OBS 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-
HETSYN   2 OBS TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC
HETSYN   3 OBS ACID
HETNAM     OBS (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-
HETNAM   2 OBS 1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-
HETNAM   3 OBS LYSINE
FORMUL      OBS    C16 H27 N2 O7 S1

RESIDUE   OC1      4
CONECT     CA      1 O1  
CONECT      O1     3CA   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    OC1              4
HETNAM     OC1 CALCIUM ION, 1 WATER COORDINATED
FORMUL      OC1    H2 O1 CA1 2+

RESIDUE   OC2      7
CONECT     CA      2 O1   O2  
CONECT      O1     3CA   1HO1 2HO1 
CONECT      O2     3CA   3HO1 4HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     3HO1    1 O2  
CONECT     4HO1    1 O2  
END
HET    OC2              7
HETNAM     OC2 CALCIUM ION, 2 WATERS COORDINATED
FORMUL      OC2    H4 O2 CA1 2+

RESIDUE   OC3     10
CONECT     CA      3 O1   O2   O3  
CONECT      O1     3CA   1HO1 2HO1 
CONECT      O2     3CA   1HO2 2HO2 
CONECT      O3     3CA   1HO3 2HO3 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
END
HET    OC3             10
HETNAM     OC3 CALCIUM ION, 3 WATERS COORDINATED
FORMUL      OC3    H6 O3 CA1 2+

RESIDUE   OC4     13
CONECT     CA      4 O1   O2   O3   O4  
CONECT      O1     3CA   1HO1 2HO1 
CONECT      O2     3CA   1HO2 2HO2 
CONECT      O3     3CA   1HO3 2HO3 
CONECT      O4     3CA   1HO4 2HO4 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
END
HET    OC4             13
HETNAM     OC4 CALCIUM ION, 4 WATERS COORDINATED
FORMUL      OC4    H8 O4 CA1 2+

RESIDUE   OC5     16
CONECT     CA      5 O1   O2   O3   O4   O5  
CONECT      O1     3CA   1HO1 2HO1 
CONECT      O2     3CA   1HO2 2HO2 
CONECT      O3     3CA   1HO3 2HO3 
CONECT      O4     3CA   1HO4 2HO4 
CONECT      O5     3CA   1HO5 2HO5 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
END
HET    OC5             16
HETNAM     OC5 CALCIUM ION, 5 WATERS COORDINATED
FORMUL      OC5    H10 O5 CA1 2+

RESIDUE   OC6     19
CONECT     CA      6 O1   O2   O3   O4   O5   O6  
CONECT      O1     3CA   1HO1 2HO1 
CONECT      O2     3CA   1HO2 2HO2 
CONECT      O3     3CA   1HO3 2HO3 
CONECT      O4     3CA   1HO4 2HO4 
CONECT      O5     3CA   1HO5 2HO5 
CONECT      O6     3CA   1HO6 2HO6 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
CONECT     1HO6    1 O6  
CONECT     2HO6    1 O6  
END
HET    OC6             19
HETNAM     OC6 CALCIUM ION, 6 WATERS COORDINATED
FORMUL      OC6    H12 O6 CA1 2+

RESIDUE   OC7     22
CONECT     CA      7 O1   O2   O3   O4   O5   O6   O7  
CONECT      O1     3CA   1HO1 2HO1 
CONECT      O2     3CA   1HO2 2HO2 
CONECT      O3     3CA   1HO3 2HO3 
CONECT      O4     3CA   1HO4 2HO4 
CONECT      O5     3CA   1HO5 2HO5 
CONECT      O6     3CA   1HO6 2HO6 
CONECT      O7     3CA   1HO7 2HO7 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
CONECT     1HO6    1 O6  
CONECT     2HO6    1 O6  
CONECT     1HO7    1 O7  
CONECT     2HO7    1 O7  
END
HET    OC7             22
HETNAM     OC7 CALCIUM ION, 7 WATERS COORDINATED
FORMUL      OC7    H14 O7 CA1 2+

RESIDUE   OC8     25
CONECT     CA      8 O1   O2   O3   O4   O5   O6   O7   O8  
CONECT      O1     3CA   1HO1 2HO1 
CONECT      O2     3CA   1HO2 2HO2 
CONECT      O3     3CA   1HO3 2HO3 
CONECT      O4     3CA   1HO4 2HO4 
CONECT      O5     3CA   1HO5 2HO5 
CONECT      O6     3CA   1HO6 2HO6 
CONECT      O7     3CA   1HO7 2HO7 
CONECT      O8     3CA   1HO8 2HO8 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
CONECT     1HO6    1 O6  
CONECT     2HO6    1 O6  
CONECT     1HO7    1 O7  
CONECT     2HO7    1 O7  
CONECT     1HO8    1 O8  
CONECT     2HO8    1 O8  
END
HET    OC8             25
HETNAM     OC8 CALCIUM ION, 8 WATERS COORDINATED
FORMUL      OC8    H16 O8 CA1 2+

RESIDUE   OC9     27
CONECT      CAA    4 CAC 1HAA 2HAA 3HAA 
CONECT      CAC    4 CAA  CAE 1HAC 2HAC 
CONECT      CAE    4 CAC  CAG 1HAE 2HAE 
CONECT      CAG    4 CAE  CAI 1HAG 2HAG 
CONECT      CAI    4 CAG  CAH 1HAI 2HAI 
CONECT      CAH    4 CAI  CAF 1HAH 2HAH 
CONECT      CAF    4 CAH  CAD 1HAF 2HAF 
CONECT      CAD    4 CAF  OAB 1HAD 2HAD 
CONECT      OAB    2 CAD  HAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAB    1 OAB 
END
HET    OC9             27
HETNAM     OC9 OCTAN-1-OL
FORMUL      OC9    C8 H18 O1

RESIDUE   OCA     26
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
xxCONECT      HO2    1 O2  
END
HET    OCA             26
HETNAM     OCA OCTANOIC ACID (CAPRYLIC ACID)
FORMUL      OCA    C8 H16 O2

RESIDUE   OCB     50
CONECT      CAA    4 CAB 1HAA 2HAA 3HAA 
CONECT      CAB    4 CAA  CAC 1HAB 2HAB 
CONECT      CAC    4 CAB  CAD 1HAC 2HAC 
CONECT      CAD    4 CAC  CAE 1HAD 2HAD 
CONECT      CAE    4 CAD  CAF 1HAE 2HAE 
CONECT      CAF    4 CAE  CAG 1HAF 2HAF 
CONECT      CAG    4 CAF  CAH 1HAG 2HAG 
CONECT      CAH    3 CAG  OAK  OAI 
CONECT      OAI    1 CAH 
CONECT      OAK    2 CAH  CAP 
CONECT      CAP    4 OAK  CAQ  HAP  CAO 
CONECT      CAQ    4 CAP  CAR 1HAQ 2HAQ 
CONECT      CAR    3 CAQ  OAL  OAS 
CONECT      OAL    2 CAR  HAL 
CONECT      OAS    1 CAR 
CONECT      CAO    4 CAP 1HAO 2HAO  NAN 
CONECT      NAN    4 CAO  CAT  CAJ  CAM 
CONECT      CAT    4 NAN 1HAT 2HAT 3HAT 
CONECT      CAJ    4 NAN 1HAJ 2HAJ 3HAJ 
CONECT      CAM    4 NAN 1HAM 2HAM 3HAM 
xxCONECT      HAL    1 OAL 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT      HAP    1 CAP 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     3HAT    1 CAT 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     3HAJ    1 CAJ 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     3HAM    1 CAM 
END
HET    OCB             50
HETSYN     OCB 3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-
HETSYN   2 OCB AMINIUM
HETNAM     OCB OCTANOYLCARNITINE
FORMUL      OCB    C15 H30 N1 O4

RESIDUE   OCC     85
CONECT      C5     3 C10  C6   C4  
CONECT      C10    3 C5   C1   C19 
CONECT      C1     4 C10  C2   H1   O1  
CONECT      C2     4 C1   O28  H2   C3  
CONECT      C3     4 C2   C4   H3   O2  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C14 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C13    4 C14  C12  C18  C17 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C19    3 C10 1H19 2H19 
CONECT      O2     2 C3   HO2 
CONECT      O1     2 C1   HO1 
CONECT      C20    4 C17  H20  C21  C22 
CONECT      C22    4 C20 1H22 2H22  C23 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24  O25  C27  C26 
CONECT      O25    2 C25  H25 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      O28    2 C2   C29 
CONECT      C29    4 O28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  O32 1H31 2H31 
CONECT      O32    2 C31  H32 
CONECT      H32    1 O32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
END
HET    OCC             85
HETSYN     OCC 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-
HETSYN   2 OCC HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)
HETNAM     OCC 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      OCC    C30 H50 O5

RESIDUE   OCH     18
CONECT      O1     1 C1  
CONECT      N2     3 C3   C1   HN2 
CONECT      C3     3 N2   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   C9  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C1   H10 
CONECT      C1     3 O1   N2   C10 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      HN2    1 N2  
END
HET    OCH             18
HETSYN     OCH 2-OXOQUINOLINE
HETNAM     OCH QUINOLIN-2(1H)-ONE
FORMUL      OCH    C9 H7 N1 O1

RESIDUE   OCL      4
CONECT     CO      1 O1  
CONECT      O1     3CO   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    OCL              4
HETNAM     OCL COBALT ION, 1 WATER COORDINATED
FORMUL      OCL    H2 O1 CO1 2+

RESIDUE   OCM     10
CONECT     CO      3 O1   O2   O3  
CONECT      O1     3CO   1HO1 2HO1 
CONECT      O2     3CO   1HO2 2HO2 
CONECT      O3     3CO   1HO3 2HO3 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
END
HET    OCM             10
HETNAM     OCM COBALT ION, 3 WATERS COORDINATED
FORMUL      OCM    H6 O3 CO1 2+

RESIDUE   OCN      7
CONECT     CO      2 O1   O2  
CONECT      O1     3CO   1HO1 2HO1 
CONECT      O2     3CO   3HO1 4HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     3HO1    1 O2  
CONECT     4HO1    1 O2  
END
HET    OCN              7
HETNAM     OCN COBALT ION, 2 WATERS COORDINATED
FORMUL      OCN    H4 O2 CO1 2+

RESIDUE   OCO     19
CONECT     CO      6 O1   O2   O3   O4   O5   O6  
CONECT      O1     3CO   1HO1 2HO1 
CONECT      O2     3CO   1HO2 2HO2 
CONECT      O3     3CO   1HO3 2HO3 
CONECT      O4     3CO   1HO4 2HO4 
CONECT      O5     3CO   1HO5 2HO5 
CONECT      O6     3CO   1HO6 2HO6 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
CONECT     1HO4    1 O4  
CONECT     2HO4    1 O4  
CONECT     1HO5    1 O5  
CONECT     2HO5    1 O5  
CONECT     1HO6    1 O6  
CONECT     2HO6    1 O6  
END
HET    OCO             19
HETNAM     OCO COBALT ION,6 WATERS COORDINATED
FORMUL      OCO    H12 O6 CO1 3+

RESIDUE   OCP     98
CONECT      P1     4 O1   O2   O4   C4  
CONECT      O1     2 P1   C1  
CONECT      O2     2 P1   HO2 
CONECT      O4     1 P1  
CONECT      O5     2 C2   C22 
CONECT      O6     1 C22 
CONECT      O3     2 C3   C12 
CONECT      O7     1 C12 
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 O5   C1   C3   H2  
CONECT      C3     4 O3   C2  1H3  2H3  
CONECT      C4     4 P1   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    3 O3   O7   N1  
CONECT      N1     3 C12  C13  HN1 
CONECT      C13    4 N1   C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C22    3 O5   O6   N2  
CONECT      N2     3 C22  C23  HN2 
CONECT      C23    4 N2   C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29 1H30 2H30 3H30 
xxCONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN1    1 N1  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HN2    1 N2  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    OCP             98
HETNAM     OCP OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL
HETNAM   2 OCP ESTER
FORMUL      OCP    C29 H59 N2 O7 P1

RESIDUE   OCS     17
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     4 CB   OD1  OD2  OD3 
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      OD3    1 SG  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 OD2 
xxCONECT      HXT    1 OXT 
END
HET    OCS             17
HETNAM     OCS CYSTEINESULFONIC ACID
FORMUL      OCS    C3 H7 N1 O5 S1

RESIDUE   OCT     26
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    OCT             26
HETNAM     OCT N-OCTANE
FORMUL      OCT    C8 H18

RESIDUE   OCV     48
CONECT      C1     3 C2   O19  O20 
CONECT      C2     4 C1   C3   N14 2HC  
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C7  1HC4 2HC4 
CONECT      C7     4 C4   C10 1HC7 2HC7 
CONECT      C10    3 C7   N11  O15 
CONECT      N11    3 C10  C12 1HN1 
CONECT      C12    4 N11  C13  C16 1HC2 
CONECT      C13    3 C12  O18  O29 
CONECT      N14    3 C2  1H14 2H14 
CONECT      O15    1 C10 
CONECT      C16    4 C12  S17 1H16 2H16 
CONECT      S17    2 C16 17HS 
CONECT      O18    1 C13 
CONECT      O19    2 C1  1HO9 
CONECT      O20    1 C1  
CONECT      C30    4 C31  C32  O29 3HC0 
CONECT      C31    3 C30  O42  O43 
CONECT      C32    4 C30  C33  C37 3HC2 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      C37    4 C32 1H37 2H37 3H37 
CONECT      O42    1 C31 
CONECT      O43    2 C31 4HO3 
CONECT      O29    2 C13  C30 
CONECT     2HC     1 C2  
CONECT     1HO9    1 O19 
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HN1    1 N11 
CONECT     1HC2    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     17HS    1 S17 
CONECT     3HC0    1 C30 
CONECT     3HC2    1 C32 
CONECT     4HO3    1 O43 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    OCV             48
HETSYN     OCV L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL
HETSYN   2 OCV ESTER
HETNAM     OCV N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-
HETNAM   2 OCV (MERCAPTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE
FORMUL      OCV    C14 H24 N2 O7 S1

RESIDUE   OCY     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG   CE  1HD  2HD  
CONECT      CE     4 CD   OZ  1HE  2HE  
CONECT      OZ     2 CE   HOZ 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HOZ    1 OZ  
xxCONECT      HXT    1 OXT 
END
HET    OCY             21
HETNAM     OCY HYDROXYETHYLCYSTEINE
FORMUL      OCY    C5 H11 N1 O3 S1

RESIDUE   ODA     32
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  NE2 
CONECT      OE1    1 CD  
CONECT      NE2    3 CD   N2   CD2 
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      N2     3 NE2  C    CA2 
CONECT      CA2    4 N2   CB2  C2  1HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD2 1HG2 2HG2 
CONECT      CD2    4 NE2  CG2 1HD2 2HD2 
CONECT      C2     3 CA2  O2   OXT 
CONECT      O2     1 C2  
CONECT      OXT    2 C2   HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     1HA2    1 CA2 
END
HET    ODA             32
HETNAM     ODA 9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]
HETNAM   2 ODA DIAZEPINE-1-CARBOXYLIC ACID
FORMUL      ODA    C10 H15 N3 O4

RESIDUE   ODD     52
CONECT      O2     1 C1  
CONECT      C1     3 O2   C2   O1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
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 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO1    1 O1  
END
HET    ODD             52
HETSYN     ODD 10-TRANS-12-CIS-OCTADECADIENOIC ACID
HETNAM     ODD (10E,12Z)-OCTADECA-10,12-DIENOIC ACID
FORMUL      ODD    C18 H32 O2

RESIDUE   ODI     28
CONECT      OAA    2 HAA  CAC 
CONECT      CAC    4 OAA 1HAC 2HAC  CAE 
CONECT      CAE    4 CAC 1HAE 2HAE  CAG 
CONECT      CAG    4 CAE 1HAG 2HAG  CAI 
CONECT      CAI    4 CAG 1HAI 2HAI  CAJ 
CONECT      CAJ    4 CAI 1HAJ 2HAJ  CAH 
CONECT      CAH    4 CAJ 1HAH 2HAH  CAF 
CONECT      CAF    4 CAH 1HAF 2HAF  CAD 
CONECT      CAD    4 CAF 1HAD 2HAD  OAB 
CONECT      OAB    2 CAD  HAB 
CONECT      HAA    1 OAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAB    1 OAB 
END
HET    ODI             28
HETSYN     ODI 1,8-OCTANEDIOL
HETNAM     ODI OCTANE-1,8-DIOL
FORMUL      ODI    C8 H18 O2

RESIDUE   ODP     77
CONECT     AOP1    1AP2* 
CONECT     AP2*    4AOP1 AOP2 AOP3 AO2* 
CONECT     AOP2    2AP2* 2HOP 
CONECT     AOP3    2AP2* 3HOP 
CONECT     AO2*    2AP2* AC2* 
CONECT     AC2*    4AO2* AH2* AC3* AC1* 
CONECT     AC3*    4AC2* AH3* AO3* AC4* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC1*    4AC2* AH1* AN9  AO4* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AH8  AN7  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC4  AC6  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3  AH2  AN1  
CONECT     AN1     2AC2  AC6  
CONECT     AC6     3AC5  AN1  AN6  
CONECT     AN6     3AC6  AH62 AH61 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC4*    4AC3* AO4* AH4* AC5* 
CONECT     AC5*    4AC4* AH51 AH52 AO5* 
CONECT     AO5*    2AC5* AP   
CONECT     AP      4AO5* AO1  AO2   O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NH51 NH52 NC4* 
CONECT     NC4*    4NC5* NH4* NO4* NC3* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC1*    4NO4* NH1* NC2* NN1  
CONECT     NC2*    4NC1* NH2* NO2* NC3* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC3*    4NC4* NC2* NH3* NO3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NH2  NC3  
CONECT     NC3     4NC2  NC7  NC4  NH3  
CONECT     NC7     3NC3  NN7  NO7  
CONECT     NN7     3NC7  NH72 NH71 
CONECT     NO7     1NC7  
CONECT     NC4     3NC3   O99 NC5  
CONECT      O99    1NC4  
CONECT     NC5     3NC4  NH5  NC6  
CONECT     NC6     3NN1  NC5  NH6  
xxCONECT     2HOP    1AOP2 
xxCONECT     3HOP    1AOP3 
CONECT     AH2*    1AC2* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH2     1AC2  
CONECT     AH62    1AN6  
CONECT     AH61    1AN6  
CONECT     AH4*    1AC4* 
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
xxCONECT     2HOA    1AO2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH1*    1NC1* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2     1NC2  
CONECT     NH72    1NN7  
CONECT     NH71    1NN7  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
CONECT     NH3     1NC3  
END
HET    ODP             77
HETNAM     ODP 4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      ODP    H28 C21 N7 O18 P3

RESIDUE   ODS     20
CONECT      N1     3 C2   C6   C   
CONECT      C      2 N1   O   
CONECT      O      1 C   
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C5   CM  
CONECT      CM     4 N4  1HM  2HM  3HM  
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    ODS             20
HETNAM     ODS 4-METHYLPIPERAZIN-1-YL CARBONYL GROUP
FORMUL      ODS    C6 H11 N2 O1

RESIDUE   ODT     50
CONECT      O1     1 C1  
CONECT      C1     3 O1   C2   O2  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
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  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO2    1 O2  
END
HET    ODT             50
HETSYN     ODT 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID
HETNAM     ODT (11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID
FORMUL      ODT    C18 H30 O2

RESIDUE   OEC      9
CONECT     MN1     3 O1   O2   O3  
CONECT     MN2     3 O1   O2   O4  
CONECT     MN3     3 O2   O3   O4  
CONECT     MN4     1 O4  
CONECT      O1     3MN1  MN2  CA1  
CONECT      O2     3MN1  MN2  MN3  
CONECT      O3     3MN1  MN3  CA1  
CONECT      O4     4MN2  MN3  MN4  CA1  
CONECT     CA1     3 O1   O3   O4  
END
HET    OEC              9
HETNAM     OEC OXYGEN EVOLVING SYSTEM
FORMUL      OEC    O4 CA1 MN4

RESIDUE   OES     35
CONECT      C1     4 C2  1HC1 2HC1 3HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C7   S2  1HC8 2HC8 
CONECT      S2     3 C8   C22  O2  
CONECT      C22    4 S2   C23 1H22 2H22 
CONECT      C23    4 C22  O3  1H23 2H23 
CONECT      O2     1 S2  
CONECT      O3     2 C23 1HO3 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1HO3    1 O3  
END
HET    OES             35
HETNAM     OES N-OCTYL-2-HYDROXYETHYL SULFOXIDE
FORMUL      OES    C10 H22 O2 S1

RESIDUE   OET      7
CONECT      C1     3 C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    OET              7
HETNAM     OET ETHYL GROUP
FORMUL      OET    C2 H5

RESIDUE   OF1      4
CONECT     FE      1 O1  
CONECT      O1     3FE   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    OF1              4
HETNAM     OF1 FERROUS ION, 1 WATER COORDINATED
FORMUL      OF1    H2 O1 FE1 2+

RESIDUE   OF2      5
CONECT     FE1     1 O1  
CONECT     FE2     1 O1  
CONECT      O1     4FE1  FE2  1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    OF2              5
HETNAM     OF2 2 FERRIC ION, 1 WATER COORDINATED
FORMUL      OF2    H2 O1 FE2 6+

RESIDUE   OF3      4
CONECT     FE      1 O1  
CONECT      O1     3FE   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    OF3              4
HETNAM     OF3 FERRIC ION, 1 WATER COORDINATED
FORMUL      OF3    H2 O1 FE1 3+

RESIDUE   OFL     30
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'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      C7'    4 C4'  F1   F2   F3  
CONECT      N      3 C3'  C5   HN1 
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 N    C4   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   O1   O2  
CONECT      O1     2 C7   HO1 
CONECT      O2     1 C7  
CONECT      F1     1 C7' 
CONECT      F2     1 C7' 
CONECT      F3     1 C7' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      HN1    1 N   
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
xxCONECT      HO1    1 O1  
END
HET    OFL             30
HETNAM     OFL O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID
FORMUL      OFL    C14 H10 N1 O2 F3

RESIDUE   OFO      5
CONECT     FE1     1 O   
CONECT      O      2FE1  FE2  
CONECT     FE2     2 O    OH  
CONECT      OH     2FE2   HO  
CONECT      HO     1 OH  
END
HET    OFO              5
HETNAM     OFO HYDROXY DIIRON-OXO MOIETY
FORMUL      OFO    H1 O2 FE2

RESIDUE   OGA     15
CONECT      C1     3 C2   O1   O2  
CONECT      C2     3 C1   O2'  N1  
CONECT      C4     4 C5   N1  1H4C 2H4C 
CONECT      C5     3 C4   O4   O3  
CONECT      O1     1 C1  
CONECT      O2     2 C1   H2  
CONECT      O2'    1 C2  
CONECT      O3     2 C5   H3  
CONECT      N1     3 C2   C4   H1  
CONECT      O4     1 C5  
CONECT      H1     1 N1  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
xxCONECT      H3     1 O3  
xxCONECT      H2     1 O2  
END
HET    OGA             15
HETNAM     OGA N-OXALYOLGLYCINE
FORMUL      OGA    C4 H5 N1 O5

RESIDUE   OGG     24
CONECT      NB     31HNB 2HNB  CC  
CONECT      CC     3 NB   OL   CD  
CONECT      OL     1 CC  
CONECT      CD     4 CC  1HD  2HD   OE  
CONECT      OE     2 CD   CF  
CONECT      CF     4 OE  1HF  2HF   CG  
CONECT      CG     4 CF  1HG  2HG   OH  
CONECT      OH     2 CG   CI  
CONECT      CI     4 OH  1HI  2HI   CJ  
CONECT      CJ     3 CI   OM   NK  
CONECT      OM     1 CJ  
CONECT      NK     3 CJ  1HNK 2HNK 
CONECT     1HNB    1 NB  
CONECT     2HNB    1 NB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT     1HNK    1 NK  
CONECT     2HNK    1 NK  
END
HET    OGG             24
HETNAM     OGG 2-(2-CARBAMOYLMETHOXY-ETHOXY)-ACETAMIDE
FORMUL      OGG    C6 H12 N2 O4

RESIDUE   OH       2
CONECT      O      1 HO  
CONECT      HO     1 O   
END
HET    OH               2
HETNAM     OH  HYDROXIDE ION
FORMUL      OH     H1 O1 1-

RESIDUE   OHA     49
CONECT      O2     2 C16  HO2 
CONECT      C16    3 O2   O3   C15 
CONECT      O3     1 C16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     3 C8   O1   C6  
CONECT      O1     1 C7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      HO2    1 O2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    OHA             49
HETNAM     OHA 10-OXOHEXADECANOIC ACID
FORMUL      OHA    C16 H30 O3

RESIDUE   OHE      8
CONECT      C1     3 C2  1H1  2H1  
CONECT      C2     4 C1   O   1H2  2H2  
CONECT      O      2 C2   HO  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO     1 O   
END
HET    OHE              8
HETNAM     OHE HYDROXYETHYL GROUP
FORMUL      OHE    C2 H5 O1

RESIDUE   OHH     84
CONECT      O6     1 C26 
CONECT      P1     4 O1   O3   O2   C9  
CONECT      O1     2 P1   HO1 
CONECT      O3     1 P1  
CONECT      O2     2 P1   HO2 
CONECT      C9     4 P1   H9   C10  C4  
CONECT      O4     1 C10 
CONECT      C10    3 C9   O4   C11 
CONECT      C17    3 C8B  H17  C16 
CONECT      C16    3 C17  H16  C15 
CONECT      C15    3 C16  H15  C14 
CONECT      C14    3 C15  H14  C4B 
CONECT      C4B    3 C14  C8B  C13 
CONECT      C8B    3 C17  C4B  C18 
CONECT      C18    3 C8B  C11  H18 
CONECT      C11    3 C10  C18  C12 
CONECT      C12    3 C11  C13  C19 
CONECT      C13    3 C4B  C12  H13 
CONECT      O5     1 C19 
CONECT      C19    3 C12  O5   N1  
CONECT      C1     3 C2   H1   C8A 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C9   C3   C4A 
CONECT      C4A    3 C4   C5   C8A 
CONECT      C8A    3 C1   C4A  C8  
CONECT      C8     3 C8A  H8   C7  
CONECT      C7     3 C8   H7   C6  
CONECT      C6     3 C7   H6   C5  
CONECT      C5     3 C4A  C6   H5  
CONECT      N1     3 C19  C20  C21 
CONECT      C20    4 N1  1H20 2H20 3H20 
CONECT      C24    4 C25 1H24 2H24  N2  
CONECT      N2     3 C24  C26  C23 
CONECT      C23    4 N2  1H23 2H23  C22 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 N1   C22  H21  C25 
CONECT      C25    4 C24  C21 1H25 2H25 
CONECT      C26    3 O6   N2   C27 
CONECT      C29    3 C28  H29  C4C 
CONECT      C28    3 C29  C27  H28 
CONECT      C27    3 C26  C28  C34 
CONECT      C34    3 C27  C8C  H34 
CONECT      C8C    3 C34  C33  C4C 
CONECT      C4C    3 C29  C8C  C30 
CONECT      C30    3 C4C  H30  C31 
CONECT      C31    3 C30  H31  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    3 C8C  C32  H33 
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
CONECT      H9     1 C9  
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
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     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
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      H5     1 C5  
END
HET    OHH             84
HETNAM     OHH 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}
HETNAM   2 OHH CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-
HETNAM   3 OHH OXOETHYLPHOSPHONIC ACID
FORMUL      OHH    C40 H35 N2 O6 P1

RESIDUE   OHM     49
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C11 1H13 2H13 
CONECT      C11    3 C13  C10  O12 
CONECT      O12    1 C11 
CONECT      C10    4 C11  C8  1H10 2H10 
CONECT      C8     3 C10  O9   N7  
CONECT      O9     1 C8  
CONECT      N7     3 C8   C1   HN7 
CONECT      C1     4 N7   C2   C5   H1  
CONECT      C5     4 C1   C4  1H5  2H5  
CONECT      C4     4 C5   N3  1H4  2H4  
CONECT      N3     3 C4   C2   HN3 
CONECT      C2     3 C1   N3   O6  
CONECT      O6     1 C2  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN7    1 N7  
CONECT      H1     1 C1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN3    1 N3  
END
HET    OHM             49
HETNAM     OHM 3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE
FORMUL      OHM    C16 H28 N2 O3

RESIDUE   OHN     48
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C11 1H13 2H13 
CONECT      C11    3 C13  O12  C10 
CONECT      O12    1 C11 
CONECT      C10    4 C11  C8  1H10 2H10 
CONECT      C8     3 C10  O9   N7  
CONECT      O9     1 C8  
CONECT      N7     3 C8   C1   H7  
CONECT      C1     4 N7   C5   C2   H1  
CONECT      C5     4 C1   C4  1H5C 2H5C 
CONECT      C4     4 C5   OAP 1H4C 2H4C 
CONECT      C2     3 C1   O6   OAP 
CONECT      O6     1 C2  
CONECT      OAP    2 C4   C2  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H7     1 N7  
CONECT      H1     1 C1  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
END
HET    OHN             48
HETNAM     OHN N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE
FORMUL      OHN    C16 H27 N1 O4

RESIDUE   OHO     23
CONECT      N      3 C    C1   HN  
CONECT      C      3 N    O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      C1     4 N    C2   C6   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      HN     1 N   
CONECT      HXT    1 OXT 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    OHO             23
HETNAM     OHO CYCLOHEXANE AMINOCARBOXYLIC ACID
FORMUL      OHO    C7 H13 N1 O2

RESIDUE   OHP     19
CONECT      C8     3 C7   O9   O10 
CONECT      C7     4 C8   C3  1H7  2H7  
CONECT      C3     3 C7   C4   C2  
CONECT      C4     3 C3   C5   O2  
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      O2     2 C4   HO2 
CONECT      O9     1 C8  
CONECT      O10    2 C8  HO10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
xxCONECT     HO10    1 O10 
END
HET    OHP             19
HETNAM     OHP (2-HYDROXYPHENYL)ACETIC ACID
FORMUL      OHP    C8 H8 O3

RESIDUE   OHS     18
CONECT      OXT    1 C   
CONECT      C      3 OXT  CA   O   
CONECT      O      1 C   
CONECT      CA     4 C    N   1HA   CB  
CONECT      N      3 CA   HAC  HAA 
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    1 CG  
CONECT      OD2    2 CG   SE  
CONECT      SE     2 OD2  CZ  
CONECT      CZ     3 SE   OW   OZ  
CONECT      OW     1 CZ  
CONECT      OZ     1 CZ  
CONECT      HAC    1 N   
CONECT      HAA    1 N   
CONECT     1HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    OHS             18
HETNAM     OHS O-(CARBOXYSULFANYL)-4-OXO-L-HOMOSERINE
FORMUL      OHS    C5 H5 N1 O6 S1

RESIDUE   OHT     58
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     3 C9   C11  C7  
CONECT      C11    3 C8   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      C7     3 C8   C1   C17 
CONECT      C1     3 C7   C2   C6  
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   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C17    3 C7   C18  C22 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  O20  C21 
CONECT      O20    2 C20  C23 
CONECT      C23    4 O20  C24 1H23 2H23 
CONECT      C24    4 C23  N24 1H24 2H24 
CONECT      N24    3 C24  C25  C26 
CONECT      C25    4 N24 1H25 2H25 3H25 
CONECT      C26    4 N24 1H26 2H26 3H26 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C17  C21  H22 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
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      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
END
HET    OHT             58
HETNAM     OHT 4-HYDROXYTAMOXIFEN
FORMUL      OHT    C26 H29 N1 O2

RESIDUE   OI1     75
CONECT      O1     2 HO1  C1  
CONECT      C1     3 O1   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   C7  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C4  1H7  2H7   C8  
CONECT      C8     4 C7   C9   N2   H8  
CONECT      C9     3 C8   O2   N1  
CONECT      O2     1 C9  
CONECT      N1     3 C9   C10  C32 
CONECT      C10    4 N1   C11  C25  H10 
CONECT      C11    3 C10  O3   N2  
CONECT      O3     1 C11 
CONECT      N2     3 C8   C11  C12 
CONECT      C12    4 N2   H12  C13  C22 
CONECT      C13    3 C12  O4   N3  
CONECT      O4     1 C13 
CONECT      N3     3 C13  HN3  C14 
CONECT      C14    4 N3  1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    3 C15  C17  C21 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C18  O5   C20 
CONECT      O5     2 C19  HO5 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C16  C20  H21 
CONECT      C22    4 C12 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C10 1H25 2H25  C26 
CONECT      C26    3 C25  C27  C31 
CONECT      C27    3 C26  H27  C28 
CONECT      C28    3 C27  H28  C29 
CONECT      C29    3 C28  H29  C30 
CONECT      C30    3 C29  H30  C31 
CONECT      C31    3 C26  C30  C32 
CONECT      C32    4 N1   C31 1H32 2H32 
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H12    1 C12 
CONECT      HN3    1 N3  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      HO5    1 O5  
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H8     1 C8  
CONECT      H10    1 C10 
END
HET    OI1             75
HETNAM     OI1 3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]
HETNAM   2 OI1 AMINO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-
HETNAM   3 OI1 PYRAZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE
FORMUL      OI1    C32 H35 N3 O5

RESIDUE   OIC     27
CONECT      N      3 CA   CD   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD   C4   HG  
CONECT      CD     4 N    CG   C7   HD  
CONECT      C4     4 CG   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 CD   C6  1H7  2H7  
CONECT      HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT      HD     1 CD  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
END
HET    OIC             27
HETNAM     OIC OCTAHYDROINDOLE-2-CARBOXYLIC ACID
FORMUL      OIC    C9 H15 N1 O2

RESIDUE   OIN     44
CONECT      C10    4 N   1H10 2H10 3H10 
CONECT      N      3 C10  C11  C15 
CONECT      C11    4 N    C12  H11  C17 
CONECT      C17    4 C11  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 N    C16  H15  C14 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  O2   H13  C12 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      O2     2 C13  C7  
CONECT      C7     3 O2   C9   O3  
CONECT      O3     1 C7  
CONECT      C9     4 C7   C8   H9   C6  
CONECT      C8     4 C9   OH  1H8  2H8  
CONECT      OH     2 C8   HOH 
CONECT      C6     3 C9   C5   C1  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   H4   C3  
CONECT      C3     3 C4   H3   C2  
CONECT      C2     3 C3   H2   C1  
CONECT      C1     3 C6   C2   H1  
CONECT      HOH    1 OH  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
END
HET    OIN             44
HETSYN     OIN ATROPINE
HETNAM     OIN (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-
HETNAM   2 OIN HYDROXY-2-PHENYLPROPANOATE
FORMUL      OIN    C17 H23 N1 O3

RESIDUE   OIP     35
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO3    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    OIP             35
HETNAM     OIP 2'-DEOXY-INOSINIC ACID
FORMUL      OIP    C10 H13 N4 O7 P1

RESIDUE   OIR     52
CONECT      O19    1 C18 
CONECT      C18    3 O19  N9   C20 
CONECT      C20    4 C18  H20  S26  C21 
CONECT      C21    4 C20 1H21 2H21  C23 
CONECT      C23    3 C21  C28  C24 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  H1  
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C23  C27  H28 
CONECT      S26    2 C20  H26 
CONECT      N9     3 C18  C2   HN9 
CONECT      C2     4 N9   C11  H2   C1  
CONECT      C11    3 C2   N13  O12 
CONECT      O12    1 C11 
CONECT      N13    3 C11  C14  H13 
CONECT      C14    4 N13  C15  H14  C19 
CONECT      C15    3 C14  O16  O17 
CONECT      O16    2 C15  H16 
CONECT      O17    1 C15 
CONECT      C19    4 C14 1H19 2H19 3H19 
CONECT      C1     4 C2  1H1  2H1   C3  
CONECT      C3     3 C1   C8   C4  
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  
xxCONECT      H16    1 O16 
CONECT      H14    1 C14 
CONECT      H13    1 N13 
CONECT      H2     1 C2  
CONECT      HN9    1 N9  
CONECT      H20    1 C20 
CONECT      H26    1 S26 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H1     1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    OIR             52
HETNAM     OIR N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE
FORMUL      OIR    C21 H24 N2 O4 S1

RESIDUE   OIS     94
CONECT      N6     2 C40  O7  
CONECT      N1     3 C1   C2   H1  
CONECT      C2     4 N1   C3   H2   C4  
CONECT      N2     3 C8   S1   C5  
CONECT      N3     2 C28  C24 
CONECT      C4     4 C2   C11 1H4  2H4  
CONECT      N4     3 C19  C6   C20 
CONECT      C5     4 N2  1H5  2H5   C3  
CONECT      C6     4 N4   C31  H4   H6  
CONECT      O1     2 HO1  C3  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      O4     1 C1  
CONECT      C1     3 N1   O4   C19 
CONECT      C3     4 C2   C5   O1   H3  
CONECT      C7     4 C8   C17  C18  H7  
CONECT      C8     4 N2   C7  1H8  2H8  
CONECT      S1     4 N2   O2   O3   C38 
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      C17    4 C7  1H17 2H17 3H17 
CONECT      C18    4 C7  1H18 2H18 3H18 
CONECT      C19    4 N4   C1   H19  C21 
CONECT      C20    3 N4   N5   O5  
CONECT      C21    4 C19  C22  C23  H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      N5     3 C20  C31  C10 
CONECT      O5     1 C20 
CONECT      C31    4 C6   N5   H5   H31 
CONECT      C32    3 C34  C38  H32 
CONECT      C34    3 C32  C35  H34 
CONECT      C35    3 C34  C36  C40 
CONECT      C36    3 C35  C37  H36 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    3 S1   C32  C37 
CONECT      C40    3 N6   C35 2H40 
CONECT      C10    4 N5  1H10 2H10  C24 
CONECT      C24    3 N3   C10  C9  
CONECT      C9     3 C24  S2   H9  
CONECT      C28    3 N3   S2   C25 
CONECT      S2     2 C9   C28 
CONECT      O7     2 N6   HO7 
CONECT      C25    4 C28 1H25 2H25 3H25 
CONECT      H1     1 N1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C6  
CONECT      H6     1 C6  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H5     1 C31 
CONECT      H31    1 C31 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H34    1 C34 
CONECT      H32    1 C32 
CONECT     2H40    1 C40 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      HO7    1 O7  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    OIS             94
HETSYN     OIS OXIMINOARYLSULFONAMIDE
HETNAM     OIS (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)
HETNAM   2 OIS METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-
HETNAM   3 OIS YL)-3-METHYL-2-(3-((2-METHYLTHIAZOL-4-YL)METHYL)-2-
HETNAM   4 OIS OXOIMIDAZOLIDIN-1-YL)BUTANAMIDE
FORMUL      OIS    C34 H46 N6 O6 S2

RESIDUE   OKA    125
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3   C44  O3  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   O4  1H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8   O5  1H7  
CONECT      C8     4 C7   C9   O4   O6  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11  C43 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13  O6  1H12 
CONECT      C13    4 C12  C14  C42 1H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    4 C15  C17  O7  1H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20  O7   O8  
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23  O9  1H22 
CONECT      C23    4 C22  C24  O8  1H23 
CONECT      C24    4 C23  C25  O10 1H24 
CONECT      C25    3 C24  C26  C41 
CONECT      C26    4 C25  C27  O9  1H26 
CONECT      C27    4 C26  C28  O11 1H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30  C40 1H29 
CONECT      C30    4 C29  C31  O12 1H30 
CONECT      C31    4 C30  C32  C39 1H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35  O12  O13 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  O13 1H38 2H38 
CONECT      C39    4 C31 1H39 2H39 3H39 
CONECT      C40    4 C29 1H40 2H40 3H40 
CONECT      C41    3 C25 1H41 2H41 
CONECT      C42    4 C13 1H42 2H42 3H42 
CONECT      C43    4 C10 1H43 2H43 3H43 
CONECT      C44    4 C2  1H44 2H44 3H44 
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      O3     2 C2   HO3 
CONECT      O4     2 C4   C8  
CONECT      O5     2 C7   HO5 
CONECT      O6     2 C8   C12 
CONECT      O7     2 C16  C19 
CONECT      O8     2 C19  C23 
CONECT      O9     2 C22  C26 
CONECT      O10    2 C24 HO10 
CONECT      O11    2 C27 HO11 
CONECT      O12    2 C30  C34 
CONECT      O13    2 C34  C38 
xxCONECT      HO2    1 O2  
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT      HO5    1 O5  
CONECT     1H9     1 C9  
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     1H22    1 C22 
CONECT     1H24    1 C24 
CONECT     HO10    1 O10 
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     HO11    1 O11 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H29    1 C29 
CONECT     1H30    1 C30 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
END
HET    OKA            125
HETSYN     OKA 9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN
HETNAM     OKA OKADAIC ACID
FORMUL      OKA    C44 H68 O13

RESIDUE   OLA     54
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    OLA             54
HETNAM     OLA OLEIC ACID
FORMUL      OLA    C18 H34 O2

RESIDUE   OLE     21
CONECT      ON     2 CA   HO  
CONECT      CA     4 ON   C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      OXT    2 C    HXT 
CONECT      HO     1 ON  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
xxCONECT      HXT    1 OXT 
END
HET    OLE             21
HETNAM     OLE 2-HYDROXY-4-METHYL-PENTANOIC ACID
FORMUL      OLE    C6 H12 O3

RESIDUE   OLI     54
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    OLI             54
HETNAM     OLI OLEIC ACID
FORMUL      OLI    C18 H34 O2

RESIDUE   OLN     30
CONECT      CA     4 N1   CB   C    HA  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HO  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH2  O2  
CONECT      O2     1 CZ  
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      N1     3 CA   C1   HN1 
CONECT      C1     3 N1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      HA     1 CA  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      HN1    1 N1  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
xxCONECT      HO     1 OXT 
END
HET    OLN             30
HETSYN     OLN N-ACETYL-L-CITRULLINE
HETNAM     OLN (S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID
FORMUL      OLN    C8 H15 N3 O4

RESIDUE   OLO     40
CONECT      N      3 C    C7A  C3  
CONECT      C      3 N    N1   H   
CONECT      N1     2 C    C3A 
CONECT      C3A    3 N1   C7A  C1  
CONECT      C7A    3 N    C3A  N3  
CONECT      C1     3 C3A  N2   N5  
CONECT      N2     2 C1   C2  
CONECT      C2     3 N2   N3   N4  
CONECT      N3     2 C7A  C2  
CONECT      C3     4 N   1H3  2H3  3H3  
CONECT      N4     3 C2   C4   HN4 
CONECT      C4     4 N4   C5  1H4  2H4  
CONECT      C5     4 C4   O   1H5  2H5  
CONECT      O      2 C5   HO  
CONECT      N5     3 C1   C6   HN5 
CONECT      C6     4 N5   C12 1H6  2H6  
CONECT      C7     3 C8   C12  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 C6   C7   C11 
CONECT      H      1 C   
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HN4    1 N4  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO     1 O   
CONECT      HN5    1 N5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
END
HET    OLO             40
HETNAM     OLO OLOMOUCINE
FORMUL      OLO    C15 H18 N6 O1

RESIDUE   OLP     43
CONECT      CAH    3 CAQ  CAR  HAH 
CONECT      CAQ    3 CAH CL    CAF 
CONECT     CL      1 CAQ 
CONECT      CAF    3 CAQ  CAE  HAF 
CONECT      CAE    3 CAF  CAG  HAE 
CONECT      CAG    3 CAE  CAR  HAG 
CONECT      CAR    3 CAH  CAG  N6  
CONECT      N6     3 CAR  H6   C6  
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   CAW  C4  
CONECT      CAW    4 N9   CAB  CAA  HAW 
CONECT      CAB    4 CAW 1HAB 2HAB 3HAB 
CONECT      CAA    4 CAW 1HAA 2HAA 3HAA 
CONECT      C4     3 C5   N9   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   N2  
CONECT      N2     3 C2   CAK  H2  
CONECT      CAK    4 N2   CAJ 1HAK 2HAK 
CONECT      CAJ    4 CAK  OAC 1HAJ 2HAJ 
CONECT      OAC    2 CAJ  HAC 
CONECT      HAH    1 CAH 
CONECT      HAF    1 CAF 
CONECT      HAE    1 CAE 
CONECT      HAG    1 CAG 
CONECT      H8     1 C8  
CONECT      HAW    1 CAW 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      H2     1 N2  
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT      HAC    1 OAC 
CONECT      H6     1 N6  
END
HET    OLP             43
HETNAM     OLP 2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-
HETNAM   2 OLP ISOPROPYLPURINE
FORMUL      OLP    C16 H19 N6 O1 CL1

RESIDUE   OLT     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HCA 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   OG1  CG2  HCB 
CONECT      OG1    2 CB   CD1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CD1    4 OG1 1HD1 2HD1 3HD1 
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HCA    1 CA  
CONECT      HCB    1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
xxCONECT      HXT    1 OXT 
END
HET    OLT             20
HETNAM     OLT O-METHYL-L-THREONINE
FORMUL      OLT    C5 H11 N1 O3

RESIDUE   OLU     22
CONECT      O6*    1 C4* 
CONECT      C4*    3 O6*  N3*  C5* 
CONECT      N3*    2 C4*  C2* 
CONECT      C2*    3 N3*  C2   S1* 
CONECT      S1*    2 C2*  C5* 
CONECT      C5*    4 C4*  S1* 1H5* 2H5* 
CONECT      C2     3 C2*  N3   S1  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C6   C4  
CONECT      C6     3 C5   C7   H6  
CONECT      C4     3 C5   N3   C9  
CONECT      N3     2 C2   C4  
CONECT      C9     3 C4   H9   C8  
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C6   C8   O7  
CONECT      O7     2 C7   HO7 
CONECT      HO7    1 O7  
CONECT      H6     1 C6  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
END
HET    OLU             22
HETSYN     OLU OXYLUCIFERIN
HETNAM     OLU 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-
HETNAM   2 OLU ONE
FORMUL      OLU    C10 H6 N2 O2 S2

RESIDUE   OMB      4
CONECT      O      1 C   
CONECT      C      3 O   1HC  2HC  
CONECT     1HC     1 C   
CONECT     2HC     1 C   
END
HET    OMB              4
HETNAM     OMB OXYMETHYLENE BRIDGING GROUP
FORMUL      OMB    C1 H2 O1

RESIDUE   OMC     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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2*  CM2 
CONECT      CM2    4 O2* 1HM2 2HM2 3HM2 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    OMC             38
HETNAM     OMC O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      OMC    C10 H16 N3 O8 P1

RESIDUE   OMD     20
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C1' 1H2  2H2  
CONECT      C1'    3 C2   C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  O3' 
CONECT      O3'    2 C3'  HO3 
CONECT      C4'    3 C3'  C5'  H4' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  O6' 
CONECT      O6'    2 C6'  HO6 
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H2'    1 C2' 
CONECT      HO3    1 O3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      HO6    1 O6' 
xxCONECT      HO2    1 O2  
END
HET    OMD             20
HETNAM     OMD 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      OMD    C8 H8 O4

RESIDUE   OME      5
CONECT      O1     1 C1  
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    OME              5
HETNAM     OME METHOXY GROUP
FORMUL      OME    C1 H3 O1

RESIDUE   OMG     41
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  CM2 
CONECT      CM2    4 O2* 1HM2 2HM2 3HM2 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    OMG             41
HETNAM     OMG O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      OMG    C11 H16 N5 O8 P1

RESIDUE   OMN     28
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      N1     3 C1   N2   C4  
CONECT      N2     2 N1   C2  
CONECT      C2     3 N2   C3   C6  
CONECT      C3     3 C2  BR1   C4  
CONECT     BR1     1 C3  
CONECT      C4     3 N1   C3   C5  
CONECT      C5     4 C4   F1   F2   F3  
CONECT      F1     1 C5  
CONECT      F2     1 C5  
CONECT      F3     1 C5  
CONECT      C6     3 C2   C7   C12 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   C10 
CONECT      C9     3 C8   O1   O2  
CONECT      O1     2 C9   HO1 
CONECT      O2     1 C9  
CONECT      C10    3 C8  CL1   C11 
CONECT     CL1     1 C10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C6   C11  F4  
CONECT      F4     1 C12 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H7     1 C7  
xxCONECT      HO1    1 O1  
CONECT      H11    1 C11 
END
HET    OMN             28
HETNAM     OMN 4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-
HETNAM   2 OMN METHYL-5-TRIFLUOROMETHYL-PYRAZOL
FORMUL      OMN    C12 H6 N2 O2 BR1 CL1 F4

RESIDUE   OMO      6
CONECT      OM1    1MO   
CONECT     MO      3 OM1  OR1  OM2 
CONECT      OR1    2MO    HO1 
CONECT      OM2    2MO    HO2 
CONECT      HO1    1 OR1 
CONECT      HO2    1 OM2 
END
HET    OMO              6
HETNAM     OMO MO(VI)(=O)(OH)2 CLUSTER
FORMUL      OMO    H2 O3 MO1 3

RESIDUE   OMP     37
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1*  O2*  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      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   C7  
CONECT      C7     3 C6   O71  O72 
CONECT      O71    1 C7  
CONECT      O72    2 C7   HO7 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
xxCONECT      HO7    1 O72 
END
HET    OMP             37
HETNAM     OMP OROTIDINE-5'-MONOPHOSPHATE
FORMUL      OMP    C10 H13 N2 O11 P1

RESIDUE   OMT     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     4 CG   CE   OD1  OD2 
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      OD1    1 SD  
CONECT      OD2    1 SD  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HXT    1 OXT 
END
HET    OMT             22
HETNAM     OMT S-DIOXYMETHIONINE
FORMUL      OMT    C5 H11 N1 O4 S1

RESIDUE   OMU     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   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*  CM2 
CONECT      CM2    4 O2* 1HM2 2HM2 3HM2 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    OMU             37
HETNAM     OMU O2'-METHYLURIDINE 5'-MONOPHOSPHATE
FORMUL      OMU    C10 H15 N2 O9 P1

RESIDUE   ONA     64
CONECT      CA7    4 NA1 1HA7 2HA7 3HA7 
CONECT      NA1    3 CA7  CA6  HA1 
CONECT      CA6    3 NA1  CA1  CA5 
CONECT      CA5    3 CA6  HA5  CA4 
CONECT      CA4    3 CA5  HA4  CA3 
CONECT      CA3    3 CA4  HA3  CA2 
CONECT      CA2    3 CA3  CA1  HA2 
CONECT      CA1    3 CA6  CA2  CA  
CONECT      CA     3 CA1  O3*  OA  
CONECT      OA     1 CA  
CONECT      O3*    2 CA   C3* 
CONECT      C3*    4 O3*  C4*  C2*  H3* 
CONECT      C2*    4 C3*  O2*  H1   C1* 
CONECT      O2*    2 C2*  H2* 
CONECT      C4*    4 C3*  O4*  H4*  C5* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O3A  O2A  O1A 
CONECT      O3A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O1A    2 PA   PB  
CONECT      PB     4 O1A  O3B  O2B  O1B 
CONECT      O3B    1 PB  
CONECT      O2B    2 PB   H2B 
CONECT      O1B    2 PB   PG  
CONECT      PG     4 O1B  O3G  O1G  O2G 
CONECT      O3G    1 PG  
CONECT      O1G    2 PG   H1G 
CONECT      O2G    2 PG   H2G 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 C2*  O4*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
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 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
xxCONECT      H1G    1 O1G 
xxCONECT      H2G    1 O2G 
CONECT      H3*    1 C3* 
CONECT      HA1    1 NA1 
CONECT     1HA7    1 CA7 
CONECT     2HA7    1 CA7 
CONECT     3HA7    1 CA7 
CONECT      HA5    1 CA5 
CONECT      HA4    1 CA4 
CONECT      HA3    1 CA3 
CONECT      HA2    1 CA2 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    ONA             64
HETSYN     ONA 2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-
HETSYN   2 ONA TRIPHOSPHATE
HETNAM     ONA 3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-
HETNAM   2 ONA (TETRAHYDROGEN TRIPHOSPHATE)
FORMUL      ONA    C18 H23 N6 O14 P3

RESIDUE   ONE     34
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 2H5* 1H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  H3*  C2* 
CONECT      C2*    4 C3*  O2*  H2*  C1* 
CONECT      O2*    2 C2* 2HO  
CONECT      O3*    2 C3* 3HO  
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   H5  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO     1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO     1 O2* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
END
HET    ONE             34
HETNAM     ONE 1-(BETA-D-RIBOFURANOSYL)-PYRIDIN-4-ONE-5'-PHOSPHATE
FORMUL      ONE    C10 H14 N1 O8 P1

RESIDUE   ONL     21
CONECT      N      3 CA  1HN  2HN  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   CE   OD  
CONECT      OD     1 CD  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
END
HET    ONL             21
HETNAM     ONL 5-OXO-L-NORLEUCINE
FORMUL      ONL    C6 H11 N1 O3

RESIDUE   ONM     65
CONECT      CA7    4 NA1 1HA7 2HA7 3HA7 
CONECT      NA1    3 CA7  CA6  HA1 
CONECT      CA6    3 NA1  CA5  CA1 
CONECT      CA5    3 CA6  CA4  HA5 
CONECT      CA4    3 CA5  CA3  HA4 
CONECT      CA3    3 CA4  CA2  HA3 
CONECT      CA2    3 CA3  CA1  HA2 
CONECT      CA1    3 CA6  CA2  CA  
CONECT      CA     3 CA1  O3*  OA  
CONECT      OA     1 CA  
CONECT      O3*    2 CA   C3* 
CONECT      C3*    4 O3*  C4*  C2*  H3* 
CONECT      C2*    4 C3*  O2*  H1   C1* 
CONECT      O2*    2 C2*  H2* 
CONECT      C4*    4 C3*  O4*  H4*  C5* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O3A  O2A  O1A 
CONECT      O3A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O1A    2 PA   PB  
CONECT      PB     4 O1A  O3B  O2B  O1B 
CONECT      O3B    1 PB  
CONECT      O2B    2 PB   H2B 
CONECT      O1B    2 PB   PG  
CONECT      PG     4 O1B  O2G  O3G  O1G 
CONECT      O2G    1 PG  
CONECT      O3G    2 PG   H3G 
CONECT      O1G    2 PG   H1G 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 C2*  O4*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
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  1HN2 2HN2 
CONECT      N1     3 C2   HN1  C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
xxCONECT      H3G    1 O3G 
xxCONECT      H1G    1 O1G 
CONECT      H3*    1 C3* 
CONECT      HA2    1 CA2 
CONECT      HA3    1 CA3 
CONECT      HA4    1 CA4 
CONECT      HA5    1 CA5 
CONECT      HA1    1 NA1 
CONECT     1HA7    1 CA7 
CONECT     2HA7    1 CA7 
CONECT     3HA7    1 CA7 
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    ONM             65
HETNAM     ONM 3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      ONM    C18 H23 N6 O15 P3

RESIDUE   ONO     70
CONECT      O32    1 C30 
CONECT      C30    3 O32  C24  N31 
CONECT      N31    3 C30  C34  H31 
CONECT      C34    4 N31  C66  C35  H34 
CONECT      C66    3 C34  O67  H66 
CONECT      O67    1 C66 
CONECT      C35    4 C34  C62  C37  C36 
CONECT      C62    4 C35 1H62 2H62 3H62 
CONECT      C37    4 C35 1H37 2H37 3H37 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C24    3 C30  C23  C25 
CONECT      C23    3 C24  C22  H23 
CONECT      C22    3 C23  C21  H22 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C21  C27 
CONECT      C27    3 C26  O29  O28 
CONECT      O29    2 C27  H29 
CONECT      O28    1 C27 
CONECT      C21    3 C22  C26  C20 
CONECT      C20    3 C21  C19  C15 
CONECT      C19    3 C20  C18  H19 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C18  O44  N16 
CONECT      O44    2 C17  C58 
CONECT      C58    4 O44 1H58 2H58 3H58 
CONECT      N16    2 C17  C15 
CONECT      C15    3 C20  N16  C13 
CONECT      C13    3 C15  O14  N7  
CONECT      O14    1 C13 
CONECT      N7     3 C13  C1   HN7 
CONECT      C1     3 N7   C2   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   C8  
CONECT      C8     4 C4   N10  N9   H8  
CONECT      N10    3 C8  1H10 2H10 
CONECT      N9     3 C8  1HN9 2HN9 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C1   C3   H2  
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     3H58    1 C58 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
xxCONECT      H29    1 O29 
CONECT      H31    1 N31 
CONECT      H34    1 C34 
CONECT      H66    1 C66 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      HN7    1 N7  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
END
HET    ONO             70
HETNAM     ONO 2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-
HETNAM   2 ONO METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)
HETNAM   3 ONO AMINO]CARBONYL}BENZOIC ACID
FORMUL      ONO    C28 H31 N5 O6

RESIDUE   ONP     36
CONECT     BE      4 F1   F2   F3   OB3 
CONECT      F1     1BE   
CONECT      F2     1BE   
CONECT      F3     1BE   
CONECT      PB     4 OB1  OB2  OB3  OA3 
CONECT      OB1    1 PB  
CONECT      OB2    2 PB  2HOB 
CONECT      OB3    2BE    PB  
CONECT      OA3    2 PB   PA  
CONECT      PA     4 OA3  OA1  OA2  OE2 
CONECT      OA1    2 PA  2HOA 
CONECT      OA2    1 PA  
CONECT      OE2    2 PA   CA1 
CONECT      NA3    3 CA2  C1  1HNA 
CONECT      CA2    4 NA3  CA1 1HA2 2HA2 
CONECT      CA1    4 OE2  CA2 1HA1 2HA1 
CONECT      C1     3 NA3  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   N2  
CONECT      N2     3 C2   O2A  O2B 
CONECT      O2A    1 N2  
CONECT      O2B    1 N2  
xxCONECT     2HOB    1 OB2 
xxCONECT     2HOA    1 OA1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HNA    1 NA3 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    ONP             36
HETNAM     ONP O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM
HETNAM   2 ONP TRIFLUORIDE
FORMUL      ONP    C8 H11 N2 O9 BE1 F3 P2

RESIDUE   OOA     25
CONECT      C1     3 C2   O3   O31 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   C4   O1  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      O1     1 C3  
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
CONECT      O3     1 C1  
CONECT      O31    2 C1   HO' 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
xxCONECT      HO'    1 O31 
END
HET    OOA             25
HETNAM     OOA 3-OXOOCTANOIC ACID
FORMUL      OOA    C8 H14 O3

RESIDUE   OPA     27
CONECT      O1     2 C2   C6  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   S13 
CONECT      C4     3 C3   C5   C15 
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 O1   C5  1H6  2H6  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      H17    1 O17 
CONECT      H19    1 N19 
xxCONECT      H22    1 O22 
END
HET    OPA             27
HETNAM     OPA 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-
HETNAM   2 OPA CARBOXYLIC ACID
FORMUL      OPA    C10 H9 N1 O6 S1

RESIDUE   OPB     44
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C12  H17 
CONECT      C12    3 C17  N2   C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C16  C14  H15 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   O9   C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C6   H11 
CONECT      C6     3 C11  N1   C7  
CONECT      C7     3 C8   C6   H7  
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    4 C19  C4  1H18 2H18 
CONECT      N2     3 C12  C3   N1  
CONECT      C3     3 N2   C4   O3  
CONECT      C4     4 C18  C3   C5   H4  
CONECT      C5     3 C4   N1   O5  
CONECT      N1     3 C6   N2   C5  
CONECT      O3     1 C3  
CONECT      O5     1 C5  
CONECT      O9     2 C9   H9  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 O9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    OPB             44
HETSYN     OPB OXYPHENBUTAZONE
HETNAM     OPB 4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-
HETNAM   2 OPB DIONE
FORMUL      OPB    C19 H20 N2 O3

RESIDUE   OPC    139
CONECT      CBF    4 CBE 1HBF 2HBF 3HBF 
CONECT      CBE    4 CBF  CBD 1HBE 2HBE 
CONECT      CBD    4 CBE  CBC 1HBD 2HBD 
CONECT      CBC    4 CBD  CBB 1HBC 2HBC 
CONECT      CBB    4 CBC  CBA 1HBB 2HBB 
CONECT      CBA    4 CBB  CAZ 1HBA 2HBA 
CONECT      CAZ    4 CBA  CAY 1HAZ 2HAZ 
CONECT      CAY    4 CAZ  CAX 1HAY 2HAY 
CONECT      CAX    4 CAY  CAW 1HAX 2HAX 
CONECT      CAW    3 CAX  CAV  HAW 
CONECT      CAV    3 CAW  CAU  HAV 
CONECT      CAU    4 CAV  CAT 1HAU 2HAU 
CONECT      CAT    4 CAU  CAS 1HAT 2HAT 
CONECT      CAS    4 CAT  CAR 1HAS 2HAS 
CONECT      CAR    4 CAS  CAQ 1HAR 2HAR 
CONECT      CAQ    4 CAR  CAP 1HAQ 2HAQ 
CONECT      CAP    4 CAQ  CAO 1HAP 2HAP 
CONECT      CAO    3 CAP  OAN  OAD 
CONECT      OAD    1 CAO 
CONECT      OAN    2 CAO  CAM 
CONECT      CAM    4 OAN  CAL HCAM  CBI 
CONECT      CAL    4 CAM  OAK 1HAL 2HAL 
CONECT      OAK    2 CAL  PAJ 
CONECT      PAJ    4 OAK  OBH  OAB  OAI 
CONECT      OBH    2 PAJ  HBH 
CONECT      OAB    1 PAJ 
CONECT      OAI    2 PAJ  CAH 
CONECT      CAH    4 OAI 1HAH 2HAH  CAG 
CONECT      CAG    4 CAH 1HAG 2HAG  NAF 
CONECT      NAF    4 CAG  CAE  CBG  CAA 
CONECT      CAE    4 NAF 1HAE 2HAE 3HAE 
CONECT      CBG    4 NAF 1HBG 2HBG 3HBG 
CONECT      CAA    4 NAF 1HAA 2HAA 3HAA 
CONECT      CBI    4 CAM 1HBI 2HBI  OBJ 
CONECT      OBJ    2 CBI  CBK 
CONECT      CBK    3 OBJ  OCC  CBL 
CONECT      OCC    1 CBK 
CONECT      CBL    4 CBK 1HBL 2HBL  CBM 
CONECT      CBM    4 CBL 1HBM 2HBM  CBN 
CONECT      CBN    4 CBM 1HBN 2HBN  CBO 
CONECT      CBO    4 CBN 1HBO 2HBO  CBP 
CONECT      CBP    4 CBO 1HBP 2HBP  CBQ 
CONECT      CBQ    4 CBP 1HBQ 2HBQ  CBR 
CONECT      CBR    3 CBQ  HBR  CBS 
CONECT      CBS    3 CBR  HBS  CBT 
CONECT      CBT    4 CBS 1HBT 2HBT  CBU 
CONECT      CBU    4 CBT 1HBU 2HBU  CBV 
CONECT      CBV    4 CBU 1HBV 2HBV  CBW 
CONECT      CBW    4 CBV 1HBW 2HBW  CBX 
CONECT      CBX    4 CBW 1HBX 2HBX  CBY 
CONECT      CBY    4 CBX 1HBY 2HBY  CBZ 
CONECT      CBZ    4 CBY 1HBZ 2HBZ  CCA 
CONECT      CCA    4 CBZ 1HCA 2HCA  CCB 
CONECT      CCB    4 CCA 1HCB 2HCB 3HCB 
xxCONECT      HBH    1 OBH 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     3HAE    1 CAE 
CONECT     1HBG    1 CBG 
CONECT     2HBG    1 CBG 
CONECT     3HBG    1 CBG 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT      HAV    1 CAV 
CONECT      HAW    1 CAW 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     1HBF    1 CBF 
CONECT     2HBF    1 CBF 
CONECT     3HBF    1 CBF 
CONECT     1HBI    1 CBI 
CONECT     2HBI    1 CBI 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT     1HBM    1 CBM 
CONECT     2HBM    1 CBM 
CONECT     1HBN    1 CBN 
CONECT     2HBN    1 CBN 
CONECT     1HBO    1 CBO 
CONECT     2HBO    1 CBO 
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     1HBQ    1 CBQ 
CONECT     2HBQ    1 CBQ 
CONECT      HBR    1 CBR 
CONECT      HBS    1 CBS 
CONECT     1HBT    1 CBT 
CONECT     2HBT    1 CBT 
CONECT     1HBU    1 CBU 
CONECT     2HBU    1 CBU 
CONECT     1HBV    1 CBV 
CONECT     2HBV    1 CBV 
CONECT     1HBW    1 CBW 
CONECT     2HBW    1 CBW 
CONECT     1HBX    1 CBX 
CONECT     2HBX    1 CBX 
CONECT     1HBY    1 CBY 
CONECT     2HBY    1 CBY 
CONECT     1HBZ    1 CBZ 
CONECT     2HBZ    1 CBZ 
CONECT     1HCA    1 CCA 
CONECT     2HCA    1 CCA 
CONECT     1HCB    1 CCB 
CONECT     2HCB    1 CCB 
CONECT     3HCB    1 CCB 
CONECT     HCAM    1 CAM 
END
HET    OPC            139
HETSYN     OPC DIOLEOYL-PHOSPHATIDYLCHOLINE
HETNAM     OPC (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC
HETNAM   2 OPC -8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-
HETNAM   3 OPC EN-1-AMINIUM 4-OXIDE
FORMUL      OPC    C44 H85 N1 O8 P1

RESIDUE   OPD     49
CONECT      C8     31H8   C7   C9  
CONECT      C7     3 C8   C6  1H7  
CONECT      C5     4 C6   C1   C4  1H5  
CONECT      C1     3 C5   O6   C2  
CONECT      O6     1 C1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     4 C5   C3   C11 1H4  
CONECT      C11    4 C4   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  O20  O19 
CONECT      O20    2 C18 1H20 
CONECT      O19    1 C18 
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H20    1 O20 
END
HET    OPD             49
HETSYN     OPD 9R,13R-OPDA
HETNAM     OPD 9R,13R-12-OXOPHYTODIENOIC ACID
FORMUL      OPD    C18 H28 O3

RESIDUE   OPE     16
CONECT      CA     4 CB   O4  1HA  2HA  
CONECT      CB     4 CA   N   1HB  2HB  
CONECT      O1     2 P    HO1 
CONECT      O2     2 P    HO2 
CONECT      O3     1 P   
CONECT      O4     2 CA   P   
CONECT      N      3 CB  1HN  2HN  
CONECT      P      4 O1   O2   O3   O4  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
END
HET    OPE             16
HETSYN     OPE COLAMINE PHOSPHORIC ACID
HETNAM     OPE PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER
FORMUL      OPE    C2 H8 N1 O4 P1

RESIDUE   OPG     24
CONECT      C1     4 C2   C6  1H1  2H1  
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   O8   C7   C6  
CONECT      O8     2 C5   C6  
CONECT      C7     4 C5   O7  1H7  2H7  
CONECT      C6     4 C1   C5   O8   H6  
CONECT      O7     2 C7   HO7 
CONECT     1H1     1 C1  
CONECT     2H1     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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      HO7    1 O7  
END
HET    OPG             24
HETNAM     OPG OXIRANPSEUDOGLUCOSE
FORMUL      OPG    C7 H12 O5

RESIDUE   OPH     25
CONECT      CA     4 C    CB   OP   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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    OS  
CONECT      CS     4 OS  1HS  2HS  3HS  
CONECT      OP     2 CA   HO  
CONECT      OS     2 C    CS  
CONECT      O      1 C   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT     1HS     1 CS  
CONECT     2HS     1 CS  
CONECT     3HS     1 CS  
CONECT      HO     1 OP  
END
HET    OPH             25
HETNAM     OPH 2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER
FORMUL      OPH    C10 H12 O3

RESIDUE   OPM     39
CONECT      C3'    4 C4'  C2' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4' 1H5' 2H5' 3H5' 
CONECT      C1'    4 C2'  O1  1H1' 2H1' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
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  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      O1     2 C1'  C1  
CONECT      C1     4 C2   O5   O1   H1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     3H5'    1 C5' 
END
HET    OPM             39
HETNAM     OPM O1-PENTYL-MANNOSE
FORMUL      OPM    C11 H22 O6

RESIDUE   OPN     39
CONECT      N1'    4 C2' 1H1' 2H1' 3H1' 
CONECT      C2'    4 N1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  N4' 1H3' 2H3' 
CONECT      N4'    3 C3'  C5'  C7' 
CONECT      C5'    4 N4'  C'  1H5' 2H5' 
CONECT      C'     3 C5'  O1'  OXT 
CONECT      O1'    1 C'  
CONECT      C7'    3 N4'  O7'  C8' 
CONECT      O7'    1 C7' 
CONECT      C8'    4 C7'  C1  1H8' 2H8' 
CONECT      C1     3 C8'  C6   C2  
CONECT      C6     3 C1   C5   H6  
CONECT      C2     3 C1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   N10 
CONECT      C5     3 C6   C4   C7  
CONECT      C7     3 C5   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   N10  H9  
CONECT      N10    2 C4   C9  
CONECT      OXT    2 C'   HXT 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     3H1'    1 N1' 
xxCONECT      HXT    1 OXT 
END
HET    OPN             39
HETNAM     OPN {(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8]
HETNAM   2 OPN NAPHTHYRIDIN-3-YL)-ACETYL]-AMINO}-ACETIC ACID
FORMUL      OPN    C14 H17 N4 O4 1+

RESIDUE   OPP     25
CONECT      N      3 C1   C4   C5  
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 N    C3   O4  
CONECT      O4     1 C4  
CONECT      C5     4 N    O   1H5  2H5  
CONECT      O      2 C5   C5' 
CONECT      C5'    4 O    N'  1H5' 2H5' 
CONECT      N'     3 C5'  C1'  C4' 
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 N'   C3'  O4' 
CONECT      O4'    1 C4' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
END
HET    OPP             25
HETNAM     OPP 1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-
HETNAM   2 OPP DIONE
FORMUL      OPP    C10 H8 N2 O5

RESIDUE   OPQ     82
CONECT      C1     4 C2   H40  H41  H42 
CONECT      C2     4 C1   C3   H43  H44 
CONECT      C3     4 C2   C4   H45  H46 
CONECT      C4     4 C3   N5   H47  H48 
CONECT      N5     3 C4   C6   H49 
CONECT      C6     3 N5   O7   C8  
CONECT      O7     1 C6  
CONECT      C8     4 C6   C9   H50  H51 
CONECT      C9     4 C8   O11  C12  H10 
CONECT      O11    2 C9   H52 
CONECT      C12    4 C9   C14  N17  H13 
CONECT      C14    4 C12  C1A  H53  H54 
CONECT      C1A    4 C14  C15  C16  H55 
CONECT      C15    4 C1A  H56  H57  H58 
CONECT      C16    4 C1A  H59  H60  H61 
CONECT      N17    3 C12  C18  H62 
CONECT      C18    3 N17  O19  C20 
CONECT      O19    1 C18 
CONECT      C20    4 C18  N22  C36  H21 
CONECT      N22    3 C20  C23  H63 
CONECT      C23    3 N22  O24  C25 
CONECT      O24    1 C23 
CONECT      C25    4 C23  C26  H64  H65 
CONECT      C26    3 C25  C27  C35 
CONECT      C27    3 C26  C28  H66 
CONECT      C28    3 C27  C29  H67 
CONECT      C29    3 C28  C30  C34 
CONECT      C30    3 C29  C31  H68 
CONECT      C31    3 C30  C32  H69 
CONECT      C32    3 C31  C33  H70 
CONECT      C33    3 C32  C34  H71 
CONECT      C34    3 C29  C33  C35 
CONECT      C35    3 C26  C34  H72 
CONECT      C36    4 C20  C37  C38  H73 
CONECT      C37    4 C36  H74  H75  H76 
CONECT      C38    4 C36  C39  H77  H78 
CONECT      C39    4 C38  H79  H80  H81 
CONECT      H10    1 C9  
CONECT      H13    1 C12 
CONECT      H21    1 C20 
CONECT      H40    1 C1  
CONECT      H41    1 C1  
CONECT      H42    1 C1  
CONECT      H43    1 C2  
CONECT      H44    1 C2  
CONECT      H45    1 C3  
CONECT      H46    1 C3  
CONECT      H47    1 C4  
CONECT      H48    1 C4  
CONECT      H49    1 N5  
CONECT      H50    1 C8  
CONECT      H51    1 C8  
CONECT      H52    1 O11 
CONECT      H53    1 C14 
CONECT      H54    1 C14 
CONECT      H55    1 C1A 
CONECT      H56    1 C15 
CONECT      H57    1 C15 
CONECT      H58    1 C15 
CONECT      H59    1 C16 
CONECT      H60    1 C16 
CONECT      H61    1 C16 
CONECT      H62    1 N17 
CONECT      H63    1 N22 
CONECT      H64    1 C25 
CONECT      H65    1 C25 
CONECT      H66    1 C27 
CONECT      H67    1 C28 
CONECT      H68    1 C30 
CONECT      H69    1 C31 
CONECT      H70    1 C32 
CONECT      H71    1 C33 
CONECT      H72    1 C35 
CONECT      H73    1 C36 
CONECT      H74    1 C37 
CONECT      H75    1 C37 
CONECT      H76    1 C37 
CONECT      H77    1 C38 
CONECT      H78    1 C38 
CONECT      H79    1 C39 
CONECT      H80    1 C39 
CONECT      H81    1 C39 
END
HET    OPQ             82
HETNAM     OPQ ((3S,4S)-4-((2S,3S)-2-(2-(NAPTHALEN-6-YL)ACETAMIDO)-3-
HETNAM   2 OPQ METHYLPENTANAMIDO)-N-BUTYL-3-HYDROXY-6-
HETNAM   3 OPQ METHYLHEPTANAMIDE)
FORMUL      OPQ    C30 H45 N3 O4

RESIDUE   OPR     33
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      C      3 CA   O    C1  
CONECT      O      1 C   
CONECT      C1     4 C    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   O3   H3  
CONECT      O3     1 C3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT      HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
END
HET    OPR             33
HETNAM     OPR C-(3-OXOPROPYL)ARGININE
FORMUL      OPR    C9 H18 N4 O2

RESIDUE   OPS     19
CONECT      CL     3 HL   OM   CN  
CONECT      OM     1 CL  
CONECT      CN     4 CL  1HN  2HN   CO  
CONECT      CO     4 CN  1HO  2HO   SR  
CONECT      SR     2 CO   CS  
CONECT      CS     3 SR   OT   CU  
CONECT      OT     1 CS  
CONECT      CU     4 CS  1HU  2HU   CV  
CONECT      CV     4 CU  1HV  2HV   SW  
CONECT      SW     1 CV  
CONECT      HL     1 CL  
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     1HO     1 CO  
CONECT     2HO     1 CO  
CONECT     1HU     1 CU  
CONECT     2HU     1 CU  
CONECT     1HV     1 CV  
CONECT     2HV     1 CV  
END
HET    OPS             19
HETSYN     OPS 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE
HETNAM     OPS 3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE
FORMUL      OPS    C6 H9 O2 S2

RESIDUE   OQB     59
CONECT      O37    2 C9   H37 
CONECT      C9     3 O37  C10  O33 
CONECT      O33    1 C9  
CONECT      C10    4 C9   C27 1H10 2H10 
CONECT      C27    4 C10  C28  N3   H27 
CONECT      C28    3 C27  O35  H28 
CONECT      O35    1 C28 
CONECT      N3     3 C27  C16  HN3 
CONECT      C16    3 N3   O34  C21 
CONECT      O34    1 C16 
CONECT      C21    3 C16  C23  C12 
CONECT      C12    3 C21  N1   H12 
CONECT      N1     2 C12  C14 
CONECT      C23    3 C21  C24  H23 
CONECT      C24    3 C23  C14  H24 
CONECT      C14    3 N1   C24  C19 
CONECT      C19    4 C14  N6  1H19 2H19 
CONECT      N6     3 C19  C15  HN6 
CONECT      C15    3 N6   O36  C20 
CONECT      O36    1 C15 
CONECT      C20    3 C15  C26  C22 
CONECT      C22    3 C20  C8   H22 
CONECT      C26    3 C20  C25  H26 
CONECT      C25    3 C26  C11  H25 
CONECT      C11    3 C25  C8   N2  
CONECT      C8     3 C22  C11  H8  
CONECT      N2     3 C11  C13  HN2 
CONECT      C13    3 N2   C29  N5  
CONECT      C29    3 C13  N4   H29 
CONECT      N4     2 C29  C31 
CONECT      N5     2 C13  C32 
CONECT      C32    3 N5   C17  C31 
CONECT      C31    3 N4   C32  C7  
CONECT      C17    3 C32  C30  H17 
CONECT      C30    3 C17  C18  H30 
CONECT      C18    3 C30  C7   H18 
CONECT      C7     3 C31  C18  H7  
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H37    1 O37 
CONECT      HN3    1 N3  
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HN6    1 N6  
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H8     1 C8  
CONECT      H22    1 C22 
CONECT      HN2    1 N2  
CONECT      H29    1 C29 
CONECT      H7     1 C7  
CONECT      H18    1 C18 
CONECT      H30    1 C30 
CONECT      H17    1 C17 
CONECT      H12    1 C12 
END
HET    OQB             59
HETNAM     OQB 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-
HETNAM   2 OQB METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID
FORMUL      OQB    C26 H22 N6 O5

RESIDUE   OR5     27
CONECT      C1*    4 O1*  C2* 1H1* 2H1* 
CONECT      O1*    2 C1* 1HO* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C4* 4HO* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     4HO*    1 O4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     1HO*    1 O1* 
END
HET    OR5             27
HETNAM     OR5 OPEN FORM OF RIBOFURANOSE-5'-PHOSPHATE
FORMUL      OR5    C5 H13 O8 P1

RESIDUE   ORE     40
CONECT      O7     2 C21  HO7 
CONECT      C21    3 O7   O6   C17 
CONECT      O6     1 C21 
CONECT      C17    3 C21  C16  C18 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C14  C20 
CONECT      C20    3 C19  O5   O4  
CONECT      O5     1 C20 
CONECT      O4     2 C20  HO4 
CONECT      C16    3 C17  C15  H16 
CONECT      C15    3 C16  C14  H15 
CONECT      C14    3 C19  C15  C10 
CONECT      C10    3 C14  C11  C9  
CONECT      C9     3 C10  C8   C4  
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   F2  
CONECT      F2     1 C7  
CONECT      C6     3 C7   C5   O3  
CONECT      O3     1 C6  
CONECT      C4     3 C9   O2   C5  
CONECT      C5     3 C6   C4   H5  
CONECT      C11    3 C10  C12  C3  
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  F1   C1  
CONECT      F1     1 C13 
CONECT      C3     3 C11  C2   O2  
CONECT      O2     2 C4   C3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C13  C2   O1  
CONECT      O1     2 C1   HO1 
CONECT      HO7    1 O7  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H18    1 C18 
xxCONECT      HO4    1 O4  
CONECT      H12    1 C12 
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
END
HET    ORE             40
HETSYN     ORE OREGON GREEN 488 CARBOXYLATE
HETNAM     ORE 4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)
HETNAM   2 ORE ISOPHTHALIC ACID
FORMUL      ORE    C21 H10 O7 F2

RESIDUE   ORN     23
CONECT      N      4 CA  1HN  2HN  3HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     4 CD  1HNE 2HNE 3HNE 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HNE    1 NE  
CONECT     2HNE    1 NE  
CONECT     3HNE    1 NE  
xxCONECT      HXT    1 OXT 
END
HET    ORN             23
HETNAM     ORN ORNITHINE
FORMUL      ORN    C5 H14 N2 O2 2+

RESIDUE   ORO     15
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   C7  
CONECT      C7     3 C6   O71  O72 
CONECT      O71    1 C7  
CONECT      O72    2 C7   HO7 
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
xxCONECT      HO7    1 O72 
END
HET    ORO             15
HETNAM     ORO OROTIC ACID
FORMUL      ORO    C5 H4 N2 O4

RESIDUE   ORP     24
CONECT      C1     4 C2   O4   O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C1   C4  
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      O5     2 C5   P   
CONECT      P      4 O5   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    ORP             24
HETNAM     ORP 2-DEOXY-5-PHOSPHONO-RIBOSE
FORMUL      ORP    C5 H11 O7 P1

RESIDUE   ORQ     26
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD   NE  
CONECT      NE     3 CD  1HNE  C1  
CONECT      O1     1 C1  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      C1     3 NE   O1   C2  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      OXT    2 C   HOXT 
xxCONECT     HOXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HNE    1 NE  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    ORQ             26
HETNAM     ORQ N~5~-ACETYL-L-ORNITHINE
FORMUL      ORQ    C7 H14 N2 O3

RESIDUE   ORX     46
CONECT      OA     2 HOA  CA  
CONECT      CA     3 OA   OXT  CAA 
CONECT      OXT    1 CA  
CONECT      CAA    4 CA   HAA  NA   CBA 
CONECT      NA     3 CAA  HNA  C4A 
CONECT      C4A    4 NA  1H4A 2H4A  C4  
CONECT      C4     3 C4A  C5   C3  
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 C5   H6   N1  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   C2A 
CONECT      C3     3 C4   C2   O3  
CONECT      O3     2 C3   HO3 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C5A    4 C5  1H5A 2H5A  OP4 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P    HP2 
CONECT      OP3    2 P    HP3 
CONECT      CBA    4 CAA 1HBA 2HBA  CGA 
CONECT      CGA    4 CBA 1HGA 2HGA  CDA 
CONECT      CDA    4 CGA 1HDA 2HDA  NE  
CONECT      NE     3 CDA 1HNE 2HNE 
CONECT      HOA    1 OA  
CONECT      HAA    1 CAA 
CONECT      HNA    1 NA  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      H6     1 C6  
CONECT      HO3    1 O3  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      HP2    1 OP2 
xxCONECT      HP3    1 OP3 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HGA    1 CGA 
CONECT     2HGA    1 CGA 
CONECT     1HDA    1 CDA 
CONECT     2HDA    1 CDA 
CONECT     1HNE    1 NE  
CONECT     2HNE    1 NE  
END
HET    ORX             46
HETNAM     ORX N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]
HETNAM   2 ORX PYRIDIN-4-YL}METHYL)-D-ORNITHINE
FORMUL      ORX    C13 H22 N3 O7 P1

RESIDUE   OS       1
CONECT     OS      0
END
HET    OS               1
HETNAM     OS  OSMIUM ION
FORMUL      OS     OS1 3+

RESIDUE   OSB     26
CONECT      O1     2 C7   HO1 
CONECT      O2     1 C7  
CONECT      C7     3 O1   O2   C2  
CONECT      C6     3 C5   C1  1H6  
CONECT      C5     3 C6   C4  1H5  
CONECT      C4     3 C5   C3  1H4  
CONECT      C3     3 C4   C2  1H3  
CONECT      C2     3 C7   C3   C1  
CONECT      C1     3 C6   C2   C8  
CONECT      C8     3 C1   C9   O3  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      O3     1 C8  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  O4   O5  
CONECT      O4     1 C11 
CONECT      O5     2 C11  HO5 
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT      HO1    1 O1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      HO5    1 O5  
END
HET    OSB             26
HETSYN     OSB O-SUCCINYLBENZOATE
HETNAM     OSB 2-SUCCINYLBENZOATE
FORMUL      OSB    C11 H10 O5

RESIDUE   OSC     89
CONECT      N1     3 C4   C3   C2  
CONECT      C2     4 N1   C6   C5   H2  
CONECT      C3     4 N1   H3   C8   C7  
CONECT      C4     3 N1   C9   O10 
CONECT      C5     4 C2   C7   H5   C11 
CONECT      C6     4 C2   C12 1H6  2H6  
CONECT      C7     4 C3   C5  1H7  2H7  
CONECT      C8     3 C3   O14  N13 
CONECT      C9     4 C4   N16  H9   C15 
CONECT      O10    1 C4  
CONECT      C11    4 C5  1H11 2H11  C17 
CONECT      C12    4 C6   C17  H12  O18 
CONECT      N13    3 C8   H13  C19 
CONECT      O14    1 C8  
CONECT      C15    4 C9  1H15 2H15  C20 
CONECT      N16    3 C9   C21  H16 
CONECT      C17    4 C11  C12 1H17 2H17 
CONECT      O18    2 C12  H18 
CONECT      C19    4 N13 1H19 2H19  C22 
CONECT      C20    3 C15  C23  C24 
CONECT      C21    3 N16  C25  O26 
CONECT      C22    4 C19 1H22 2H22  C27 
CONECT      C23    3 C20  H23  C28 
CONECT      C24    3 C20  C29  H24 
CONECT      C25    4 C21  O31  H25  C30 
CONECT      O26    1 C21 
CONECT      C27    3 C22  C33  C32 
CONECT      C28    3 C23  H28  C34 
CONECT      C29    3 C24  C34  H29 
CONECT      C30    4 C25 1H30 2H30  C35 
CONECT      O31    2 C25  H31 
CONECT      C32    4 C27  N36 1H32 2H32 
CONECT      C33    3 C27  H33  C37 
CONECT      C34    3 C28  C29  H34 
CONECT      C35    3 C30  C39  C38 
CONECT      N36    3 C32  C37  C40 
CONECT      C37    4 C33  N36 1H37 2H37 
CONECT      C38    3 C35  C41  H38 
CONECT      C39    3 C35  H39  C42 
CONECT      C40    3 N36  N43  N44 
CONECT      C41    3 C38  C45  H41 
CONECT      C42    3 C39  H42  C45 
CONECT      N43    2 C40  H43 
CONECT      N44    3 C40 1H44 2H44 
CONECT      C45    3 C41  C42  H45 
CONECT      H31    1 O31 
CONECT      H25    1 C25 
CONECT      H16    1 N16 
CONECT      H9     1 C9  
CONECT      H3     1 C3  
CONECT      H13    1 N13 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H33    1 C33 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H43    1 N43 
CONECT     1H44    1 N44 
CONECT     2H44    1 N44 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H5     1 C5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H12    1 C12 
CONECT      H18    1 O18 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2     1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H23    1 C23 
CONECT      H28    1 C28 
CONECT      H34    1 C34 
CONECT      H29    1 C29 
CONECT      H24    1 C24 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H39    1 C39 
CONECT      H42    1 C42 
CONECT      H45    1 C45 
CONECT      H41    1 C41 
CONECT      H38    1 C38 
END
HET    OSC             89
HETSYN     OSC OSCILLARIN, (2R,3AS,6R,7AS)-6-HYDROXY-1-{(2R)-2-[(2R)-
HETSYN   2 OSC 2-HYDROXY-3-PHENYL-PROPIONYLAMINO]-3-PHENYL-PROPIONYL}
HETSYN   3 OSC -OCTAHYDORO-INDOLE-2-CARBOXYLIC ACID [2-(1-
HETSYN   4 OSC CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)-ETHYL]-AMIDE
HETNAM     OSC (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-
HETNAM   2 OSC DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-
HETNAM   3 OSC HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-
HETNAM   4 OSC INDOLE-2-CARBOXAMIDE
FORMUL      OSC    C34 H44 N6 O5

RESIDUE   OSE     18
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   S   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      S      4 OG   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S    H3S 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H3S    1 O3S 
xxCONECT      HXT    1 OXT 
END
HET    OSE             18
HETNAM     OSE O-SULFO-L-SERINE
FORMUL      OSE    C3 H7 N1 O6 S1

RESIDUE   OSM      9
CONECT      O      1 S   
CONECT      S      3 O    C    HS  
CONECT      C      4 S    N   1H   2H   
CONECT      N      3 C   1HN  2HN  
CONECT      HS     1 S   
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    OSM              9
HETNAM     OSM 1-(OXIDOSULFANYL)METHANAMINE
FORMUL      OSM    C1 H5 N1 O1 S1

RESIDUE   OSS     41
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7   S12  H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   S9  1H8  2H8  
CONECT      S9     2 C8   C10 
CONECT      C10    4 S9   N11 1H10 2H10 
CONECT      N11    3 C10 1HN1 2HN1 
CONECT      S12    2 C6   S13 
CONECT      S13    2 S12  C14 
CONECT      C14    4 S13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  HO6 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HN1    1 N11 
CONECT     2HN1    1 N11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HO6    1 O16 
END
HET    OSS             41
HETNAM     OSS 6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID
FORMUL      OSS    C11 H23 N1 O3 S3

RESIDUE   OST     40
CONECT      C5     4 O1  1H5  2H5  3H5  
CONECT      O1     2 C5   C1  
CONECT      C1     3 O1   C2   O3  
CONECT      O3     1 C1  
CONECT      C2     3 C1   C3   C6  
CONECT      C3     3 C2   O2   H3  
CONECT      O2     2 C3   C4  
CONECT      C4     4 O2  1H4  2H4  3H4  
CONECT      C6     3 C2   C7   C11 
CONECT      C11    3 C6   C10  H11 
CONECT      C7     3 C6   C8   C12 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C11  C9   H10 
CONECT      C12    3 C7   C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C19  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C19    3 C14  C18  H19 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C16  C18  H17 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
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      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
END
HET    OST             40
HETNAM     OST METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}
HETNAM   2 OST ACRYLATE
FORMUL      OST    C19 H18 O3

RESIDUE   OSU     68
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 C4   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O1     2 C1   C2' 
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      C1'    4 C2'  O1' 1H1' 2H1' 
CONECT      C2'    4 O1   C1'  O2'  C3' 
CONECT      C3'    4 C2'  O3'  C4'  H3' 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      C5'    4 C4'  C6'  O2'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O1'    2 C1'  H1' 
CONECT      O2'    2 C2'  C5' 
CONECT      O3'    2 C3'  H6  
CONECT      O4'    2 C4'  H7  
CONECT      O6'    2 C6'  C1N 
CONECT      C1N    3 O6'  C2N  O1N 
CONECT      C2N    4 C1N  C3N 1H2N 2H2N 
CONECT      C3N    4 C2N  C4N 1H3N 2H3N 
CONECT      C4N    4 C3N  C5N 1H4N 2H4N 
CONECT      C5N    4 C4N  C6N 1H5N 2H5N 
CONECT      C6N    4 C5N  C7N 1H6N 2H6N 
CONECT      C7N    4 C6N  C8N 1H7N 2H7N 
CONECT      C8N    4 C7N 1H8N 2H8N 3H8N 
CONECT      O1N    1 C1N 
CONECT     1H8N    1 C8N 
CONECT     2H8N    1 C8N 
CONECT     3H8N    1 C8N 
CONECT     1H7N    1 C7N 
CONECT     2H7N    1 C7N 
CONECT     1H6N    1 C6N 
CONECT     2H6N    1 C6N 
CONECT     1H5N    1 C5N 
CONECT     2H5N    1 C5N 
CONECT     1H4N    1 C4N 
CONECT     2H4N    1 C4N 
CONECT     1H3N    1 C3N 
CONECT     2H3N    1 C3N 
CONECT     1H2N    1 C2N 
CONECT     2H2N    1 C2N 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H1'    1 O1' 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     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  
CONECT      H3'    1 C3' 
CONECT      H6     1 O3' 
CONECT      H4'    1 C4' 
CONECT      H7     1 O4' 
END
HET    OSU             68
HETSYN     OSU N-OCTANOYL-B-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE,
HETSYN   2 OSU SUCROSE MONOCAPROYLATE
HETNAM     OSU N-OCTANOYLSUCROSE
FORMUL      OSU    C20 H36 O12

RESIDUE   OTA     28
CONECT      N1     3 C2   C6   H1  
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   S13 
CONECT      C4     3 C3   C5   C15 
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
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      H1     1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      H17    1 O17 
CONECT      H19    1 N19 
xxCONECT      H22    1 O22 
END
HET    OTA             28
HETNAM     OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]
HETNAM   2 OTA PYRIDINE-3-CARBOXYLIC ACID
FORMUL      OTA    C10 H10 N2 O5 S1

RESIDUE   OTB     18
CONECT      C      3 O1   O2   O   
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      O      2 C    C'  
CONECT      C'     4 O    C1   C2   C3  
CONECT      C1     4 C'  1H1  2H1  3H1  
CONECT      C2     4 C'  1H2  2H2  3H2  
CONECT      C3     4 C'  1H3  2H3  3H3  
CONECT      HO2    1 O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    OTB             18
HETNAM     OTB TERTIARY-BUTOXYFORMIC ACID
FORMUL      OTB    C5 H10 O3

RESIDUE   OTE     55
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   O9  1H8  2H8  
CONECT      O9     2 C8   C10 
CONECT      C10    4 O9   C11 1H10 2H10 
CONECT      C11    4 C10  O12 1H11 2H11 
CONECT      O12    2 C11  C13 
CONECT      C13    4 O12  C14 1H13 2H13 
CONECT      C14    4 C13  O15 1H14 2H14 
CONECT      O15    2 C14  C16 
CONECT      C16    4 O15  C17 1H16 2H16 
CONECT      C17    4 C16  O18 1H17 2H17 
CONECT      O18    2 C17  C19 
CONECT      C19    4 O18  C20 1H19 2H19 
CONECT      C20    4 C19  O21 1H20 2H20 
CONECT      O21    2 C20  H21 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 O21 
END
HET    OTE             55
HETNAM     OTE 2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]-ETHOXY}ETHANOL
FORMUL      OTE    C16 H34 O5

RESIDUE   OTG     40
CONECT      C1     4 O1   C2   O5   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   N2   C3   H2  
CONECT      N2     3 C2   C8*  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  1H6  2H6  
CONECT      O6     2 C6   HO6 
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*  H5* 
CONECT      C6*    3 C1*  C5*  H6* 
CONECT      C7*    4 C1* 1H7* 2H7* 3H7* 
CONECT      C8*    3 N2   C2*  O8* 
CONECT      O8*    1 C8* 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H5*    1 C5* 
CONECT      H6*    1 C6* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     3H7*    1 C7* 
END
HET    OTG             40
HETNAM     OTG ORTHO-TOLUOYLGLUCOSAMINE
FORMUL      OTG    C14 H19 N1 O6

RESIDUE   OTP    117
CONECT      O7     2 HO7  P2  
CONECT      P2     4 O7   O5   O6   O4  
CONECT      O5     1 P2  
CONECT      O6     2 P2   HO6 
CONECT      O4     2 P2   P1  
CONECT      P1     4 O4   O2   O3   O1  
CONECT      O2     1 P1  
CONECT      O3     2 P1   HO3 
CONECT      O1     2 P1   C40 
CONECT      C40    4 O1  1H40 2H40  C39 
CONECT      C39    3 C40  H39  C37 
CONECT      C37    3 C39  C38  C36 
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT      C36    4 C37 1H36 2H36  C35 
CONECT      C35    4 C36 1H35 2H35  C34 
CONECT      C34    3 C35  H34  C32 
CONECT      C32    3 C34  C33  C31 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      C31    4 C32 1H31 2H31  C30 
CONECT      C30    4 C31 1H30 2H30  C29 
CONECT      C29    3 C30  H29  C27 
CONECT      C27    3 C29  C28  C26 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C26    4 C27 1H26 2H26  C25 
CONECT      C25    4 C26 1H25 2H25  C24 
CONECT      C24    3 C25  H24  C22 
CONECT      C22    3 C24  C23  C21 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C21    4 C22 1H21 2H21  C20 
CONECT      C20    4 C21 1H20 2H20  C19 
CONECT      C19    3 C20  H19  C17 
CONECT      C17    3 C19  C18  C16 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C16    4 C17 1H16 2H16  C15 
CONECT      C15    4 C16 1H15 2H15  C14 
CONECT      C14    3 C15  H14  C12 
CONECT      C12    3 C14  C13  C11 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C11    4 C12 1H11 2H11  C10 
CONECT      C10    4 C11 1H10 2H10  C9  
CONECT      C9     3 C10  H9   C7  
CONECT      C7     3 C9   C8   C6  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C6     4 C7  1H6  2H6   C5  
CONECT      C5     4 C6  1H5  2H5   C4  
CONECT      C4     3 C5   H4   C2  
CONECT      C2     3 C4   C3   C1  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      HO7    1 O7  
xxCONECT      HO6    1 O6  
xxCONECT      HO3    1 O3  
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    OTP            117
HETSYN     OTP OCTAPRENYL PYROPHOSPHATE
HETNAM     OTP (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-
HETNAM   2 OTP OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL
HETNAM   3 OTP TRIHYDROGEN DIPHOSPHATE
FORMUL      OTP    C40 H68 O7 P2

RESIDUE   OTR     22
CONECT      C2     3 C3   C1   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C2   C6   C7  
CONECT      C7     4 C1   C8   O7   H7  
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7   N8  1H8  2H8  
CONECT      N8     3 C8  1HN8 2HN8 
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    OTR             22
HETSYN     OTR R-OCTOPAMINE
HETNAM     OTR 4-(2R-AMINO-1-HYDROXYETHYL)PHENOL
FORMUL      OTR    C8 H11 N1 O2

RESIDUE   OTS     22
CONECT      C2     3 C3   C1   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C2   C6   C7  
CONECT      C7     4 C1   C8   O7   H7  
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7   N8  1H8  2H8  
CONECT      N8     3 C8  1HN8 2HN8 
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    OTS             22
HETSYN     OTS S-OCTOPAMINE
HETNAM     OTS 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL
FORMUL      OTS    C8 H11 N1 O2

RESIDUE   OUT      7
CONECT      N      3 C   1HN  2HN  
CONECT      C      3 N    O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HXT    1 O2  
END
HET    OUT              7
HETNAM     OUT CARBAMIC ACID
FORMUL      OUT    C1 H3 N1 O2

RESIDUE   OVA     47
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C4     3 C5   C3   O41 
CONECT      C3     4 C4   C2   O31  H3  
CONECT      C2     4 C3   C1   C21  O1  
CONECT      C1     4 C2   C6   O11  C11 
CONECT      C6     4 C5   C1  1H6  2H6  
CONECT      O11    2 C1   H12 
CONECT      C11    4 C1  1H11 2H11 3H11 
CONECT      C21    4 C2   C22  C2A  O2A 
CONECT      C22    4 C21  C23  O2A  H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C2B  C2C 
CONECT      C2A    4 C21 1HA  2HA  3HA  
CONECT      O2A    2 C21  C22 
CONECT      C2B    4 C25 1HB  2HB  3HB  
CONECT      C2C    4 C25 1HC  2HC  3HC  
CONECT      O31    2 C3   C31 
CONECT      C31    4 O31 1H1  2H1  3H1  
CONECT      O41    1 C4  
CONECT      O1     2 C2   HO1 
CONECT     1HC     1 C2C 
CONECT     2HC     1 C2C 
CONECT     3HC     1 C2C 
CONECT     1HB     1 C2B 
CONECT     2HB     1 C2B 
CONECT     3HB     1 C2B 
CONECT      H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H22    1 C22 
CONECT     1HA     1 C2A 
CONECT     2HA     1 C2A 
CONECT     3HA     1 C2A 
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT     1H1     1 C31 
CONECT     2H1     1 C31 
CONECT     3H1     1 C31 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H12    1 O11 
END
HET    OVA             47
HETSYN     OVA OVALICIN
HETNAM     OVA 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-
HETNAM   2 OVA METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE
FORMUL      OVA    C16 H26 O5

RESIDUE   OX       1
CONECT      O      0
END
HET    OX               1
HETNAM     OX  BOUND OXYGEN
FORMUL      OX     O1

RESIDUE   OX1     38
CONECT      C1     3 C3   C4   H1  
CONECT      C2     3 C5   C6   H4  
CONECT      C3     3 C1   C6   C7  
CONECT      C4     3 C1   C5   H2  
CONECT      C5     3 C2   C4   H3  
CONECT      C6     3 C2   C3   C8  
CONECT      C7     4 C3   C9   O1   C11 
CONECT      C8     4 C6   C10  O2   C14 
CONECT      C9     4 C7   C17  H12  H13 
CONECT      O1     2 C7   O2  
CONECT      C10    4 C8   H5   H6   H7  
CONECT      O2     2 C8   O1  
CONECT      C11    3 C7   C13  C14 
CONECT      C12    3 C15  C16  H9  
CONECT      C13    3 C11  C16  H11 
CONECT      C14    3 C8   C11  C15 
CONECT      C15    3 C12  C14  H8  
CONECT      C16    3 C12  C13  H10 
CONECT      C17    4 C9   C18  H14  H15 
CONECT      C18    3 C17  O3   O4  
CONECT      O3     2 C18  H16 
CONECT      O4     1 C18 
CONECT      H1     1 C1  
CONECT      H2     1 C4  
CONECT      H3     1 C5  
CONECT      H4     1 C2  
CONECT      H5     1 C10 
CONECT      H6     1 C10 
CONECT      H7     1 C10 
CONECT      H8     1 C15 
CONECT      H9     1 C12 
CONECT      H10    1 C16 
CONECT      H11    1 C13 
CONECT      H12    1 C9  
CONECT      H13    1 C9  
CONECT      H14    1 C17 
CONECT      H15    1 C17 
xxCONECT      H16    1 O3  
END
HET    OX1             38
HETNAM     OX1 [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE
FORMUL      OX1    C18 H16 O4

RESIDUE   OX2     31
CONECT      C1     4 O5   H1   C7   C2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      N1     2 N2   C8  
CONECT      N2     2 N1   C7  
CONECT      C7     3 C1   N2   O7  
CONECT      O7     2 C7   C8  
CONECT      C8     3 N1   O7   C9  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
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    OX2             31
HETNAM     OX2 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE
FORMUL      OX2    C9 H14 N2 O6

RESIDUE   OX3     35
CONECT      C1     3 C6   O1   C2  
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   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   N8   H7  
CONECT      N8     2 C7   O9  
CONECT      O9     2 N8   C10 
CONECT      C10    3 O9   C11  O10 
CONECT      O10    1 C10 
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
END
HET    OX3             35
HETNAM     OX3 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
FORMUL      OX3    C14 H17 N1 O3

RESIDUE   OX4     35
CONECT      O1     2 C1   HO1 
CONECT      C1     3 O1   C6   C2  
CONECT      C2     3 C1   C3   F2  
CONECT      F2     1 C2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   N8   H7  
CONECT      N8     2 C7   O9  
CONECT      O9     2 N8   C10 
CONECT      C10    3 O9   O10  C11 
CONECT      O10    1 C10 
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
END
HET    OX4             35
HETNAM     OX4 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)
HETNAM   2 OX4 OXIME
FORMUL      OX4    C14 H16 N1 O3 F1

RESIDUE   OX5     34
CONECT      O1     2 HO1  C1  
CONECT      C1     3 O1   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   H7   N8  
CONECT      N8     2 C7   O9  
CONECT      O9     2 N8   C10 
CONECT      C10    3 O9   O2   C8  
CONECT      C8     4 C10 1H8  2H8   C12 
CONECT      C9     4 C12 1H9  2H9  3H9  
CONECT      C11    4 C12 1H11 2H11 3H11 
CONECT      C12    4 C8   C9   C11  C13 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      O2     1 C10 
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    OX5             34
HETNAM     OX5 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
FORMUL      OX5    C13 H17 N1 O3

RESIDUE   OXA      7
CONECT      O1     1 C1  
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     3 C1  1H2  2H2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    OXA              7
HETNAM     OXA OXYDIMETHYLENE GROUP
FORMUL      OXA    C2 H4 O1

RESIDUE   OXC     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     4 N3   N5   CG   H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     3 N1   N5   O6  
CONECT      O6     1 C6  
CONECT      CG     3 C4   OD1  OD2 
CONECT      OD1    2 CG   HD1 
CONECT      OD2    1 CG  
CONECT      HN1    1 N1  
CONECT      HN5    1 N5  
CONECT      H4     1 C4  
CONECT      HN3    1 N3  
xxCONECT      HD1    1 OD1 
END
HET    OXC             16
HETNAM     OXC OXONIC ACID
FORMUL      OXC    C4 H5 N3 O4

RESIDUE   OXD      8
CONECT      C1     3 C2   O3   O5  
CONECT      C2     3 C1   O4   O6  
CONECT      O3     1 C1  
CONECT      O4     1 C2  
CONECT      O5     2 C1   H5  
CONECT      O6     2 C2   H6  
xxCONECT      H5     1 O5  
xxCONECT      H6     1 O6  
END
HET    OXD              8
HETNAM     OXD OXALIC ACID
FORMUL      OXD    C2 H2 O4

RESIDUE   OXE     18
CONECT      C1     3 C2   C6   C1' 
CONECT      C2     3 C1   C3   C2' 
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  1H1' 2H1' 3H1' 
CONECT      C2'    4 C2  1H2' 2H2' 3H2' 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     3H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
END
HET    OXE             18
HETNAM     OXE ORTHO-XYLENE
FORMUL      OXE    C8 H10

RESIDUE   OXG     15
CONECT      N9     2 C8   C4  
CONECT      C8     3 N9   N7   O8  
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
END
HET    OXG             15
HETNAM     OXG 8-OXOGUANINE
FORMUL      OXG    C5 H3 N5 O2

RESIDUE   OXI     30
CONECT      C1     3 O1   C3   O2  
CONECT      O1     1 C1  
CONECT      C3     3 C1   C2   C4  
CONECT      C2     3 C3   H2   N1  
CONECT      N1     3 C2   C9   C12 
CONECT      C4     3 C3   O4   C10 
CONECT      O4     1 C4  
CONECT      C10    3 C4   C9   C5  
CONECT      C9     3 N1   C10  C8  
CONECT      C8     3 C9   H8   C7  
CONECT      C5     3 C10  H5   C6  
CONECT      C7     3 C8   C6   O7  
CONECT      C6     3 C5   C7   O6  
CONECT      O6     2 C6   C11 
CONECT      O7     2 C7   C11 
CONECT      C11    4 O6   O7  1H11 2H11 
CONECT      C12    4 N1  1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      O2     2 C1   HO2 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H5     1 C5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      HO2    1 O2  
END
HET    OXI             30
HETNAM     OXI OXOLINIC ACID
FORMUL      OXI    C13 H11 N1 O5

RESIDUE   OXL      6
CONECT      C1     3 C2   O1   O3  
CONECT      C2     3 C1   O2   O4  
CONECT      O1     1 C1  
CONECT      O2     1 C2  
CONECT      O3     1 C1  
CONECT      O4     1 C2  
END
HET    OXL              6
HETNAM     OXL OXALATE ION
FORMUL      OXL    C2 O4 2-

RESIDUE   OXM      9
CONECT      C1     3 N1   O1   C2  
CONECT      N1     3 C1  1HN  2HN  
CONECT      O1     1 C1  
CONECT      C2     3 C1   O2   O3  
CONECT      O2     1 C2  
CONECT      O3     2 C2   HO3 
CONECT     1HN     1 N1  
CONECT     2HN     1 N1  
xxCONECT      HO3    1 O3  
END
HET    OXM              9
HETNAM     OXM OXAMIC ACID
FORMUL      OXM    C2 H3 N1 O3

RESIDUE   OXN    107
CONECT      C5     4 C1   C6  1H5  2H5  
CONECT      C1     4 C5   C3   C4   C2  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      C4     4 C1  1H4  2H4  3H4  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C6     4 C5   C9   C8   C7  
CONECT      C9     3 C6   C10  C14 
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C7     4 C6  1H7  2H7  3H7  
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 1H16 2H16 
CONECT      C17    4 C16  O18 1H17 2H17 
CONECT      O18    2 C17  C19 
CONECT      C19    4 O18  C20 1H19 2H19 
CONECT      C20    4 C19  O21 1H20 2H20 
CONECT      O21    2 C20  C22 
CONECT      C22    4 O21  C23 1H22 2H22 
CONECT      C23    4 C22  O24 1H23 2H23 
CONECT      O24    2 C23  C25 
CONECT      C25    4 O24  C26 1H25 2H25 
CONECT      C26    4 C25  O27 1H26 2H26 
CONECT      O27    2 C26  C28 
CONECT      C28    4 O27  C29 1H28 2H28 
CONECT      C29    4 C28  O30 1H29 2H29 
CONECT      O30    2 C29  C31 
CONECT      C31    4 O30  C32 1H31 2H31 
CONECT      C32    4 C31  O33 1H32 2H32 
CONECT      O33    2 C32  C34 
CONECT      C34    4 O33  C35 1H34 2H34 
CONECT      C35    4 C34  O36 1H35 2H35 
CONECT      O36    2 C35  C37 
CONECT      C37    4 O36  C38 1H37 2H37 
CONECT      C38    4 C37  O39 1H38 2H38 
CONECT      O39    2 C38  C40 
CONECT      C40    4 O39  C41 1H40 2H40 
CONECT      C41    4 C40  O42 1H41 2H41 
CONECT      O42    2 C41  C43 
CONECT      C43    4 O42  C44 1H43 2H43 
CONECT      C44    4 C43  O45 1H44 2H44 
CONECT      O45    2 C44  H45 
CONECT      H45    1 O45 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
END
HET    OXN            107
HETSYN     OXN ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-
HETSYN   2 OXN HYDROXYPOLY(OXY-1,2-ETHANEDIYL); TRITON X-100
HETNAM     OXN OXTOXYNOL-10
FORMUL      OXN    C34 H62 O11

RESIDUE   OXO      1
CONECT      O      0
END
HET    OXO              1
HETNAM     OXO OXO GROUP
FORMUL      OXO    O1

RESIDUE   OXP     14
CONECT      C2     3 C3   O3   C1  
CONECT      C3     3 C2   C4   H3  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      O3     1 C2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C4     3 C3   C5   H4  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
xxCONECT      HO2    1 O2  
CONECT      H4     1 C4  
END
HET    OXP             14
HETNAM     OXP 2-OXO-3-PENTENOIC ACID
FORMUL      OXP    C5 H6 O3

RESIDUE   OXQ     11
CONECT      O9     2 HO9  C6  
CONECT      C6     3 O9   O8   C2  
CONECT      O8     1 C6  
CONECT      C2     3 C6   N3   C1  
CONECT      C1     3 C2   N5   O7  
CONECT      O7     2 C1   HO7 
CONECT      N3     2 C2   O4  
CONECT      O4     2 N3   N5  
CONECT      N5     2 C1   O4  
CONECT      HO9    1 O9  
CONECT      HO7    1 O7  
END
HET    OXQ             11
HETNAM     OXQ 4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID
FORMUL      OXQ    C3 H2 N2 O4

RESIDUE   OXR     50
CONECT      O2     1 C4  
CONECT      C4     3 O2   C5   C3  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2   C6   C17  C16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C16    4 C1  1H16 2H16 3H16 
CONECT      C5     3 C4   C6   C18 
CONECT      C18    4 C5  1H18 2H18 3H18 
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      C19    4 C9  1H19 2H19 3H19 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C20  C14 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    4 C14  O1  1H15 2H15 
CONECT      O1     2 C15  HO1 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HO1    1 O1  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    OXR             50
HETNAM     OXR 4-OXORETINOL
FORMUL      OXR    C20 H28 O2

RESIDUE   OXS     19
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3   C5   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   O3   O4  
CONECT      C5     3 C2   C6   O5  
CONECT      C6     3 C5   O6   O7  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      O3     1 C4  
CONECT      O4     2 C4   HO4 
CONECT      O5     1 C5  
CONECT      O6     1 C6  
CONECT      O7     2 C6   HO7 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
xxCONECT      HO7    1 O7  
END
HET    OXS             19
HETNAM     OXS 2-OXALOSUCCINIC ACID
FORMUL      OXS    C6 H6 O7

RESIDUE   OXX     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   OD2  OD1 
CONECT      OD2    1 CG  
CONECT      OD1    2 CG   C2  
CONECT      C2     3 OD1  O3   C1  
CONECT      O3     1 C2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     1 C1  
CONECT      C      3 CA   O4   O   
CONECT      O      1 C   
CONECT      O4     2 C    HO4 
xxCONECT      HO4    1 O4  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    OXX             20
HETNAM     OXX OXALYL-ASPARTYL ANHYDRIDE
FORMUL      OXX    C6 H6 N1 O7

RESIDUE   OXY      2
CONECT      O1     1 O2  
CONECT      O2     1 O1  
END
HET    OXY              2
HETNAM     OXY OXYGEN MOLECULE
FORMUL      OXY    O2

RESIDUE   OXZ     21
CONECT      C6     4 C5   O6  1H1C 2H1C 
CONECT      C5     4 C6   O5   C4   H2  
CONECT      C4     4 C5   O4   C3   H3  
CONECT      C3     4 C4   O3   C2   H4  
CONECT      C2     4 C3   N1  1H5C 2H5C 
CONECT      O6     2 C6   HA  
CONECT      O5     2 C5   N1  
CONECT      O4     2 C4   HB  
CONECT      O3     2 C3   HC  
CONECT      N1     3 C2   O5   H1  
CONECT      H2     1 C5  
CONECT      H1     1 N1  
CONECT     1H1C    1 C6  
CONECT     2H1C    1 C6  
CONECT      H3     1 C4  
CONECT      HA     1 O6  
CONECT      HB     1 O4  
CONECT      H4     1 C3  
CONECT      HC     1 O3  
CONECT     1H5C    1 C2  
CONECT     2H5C    1 C2  
END
HET    OXZ             21
HETNAM     OXZ TETRAHYDROOXAZINE
FORMUL      OXZ    C5 H11 N1 O4

RESIDUE   P       44
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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   C8A 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2   C6A  H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C6A    4 N2   C7A 1H6A 2H6A 
CONECT      C7A    4 C6A  C8A 1H7A 2H7A 
CONECT      C8A    4 N1   C7A 1H8A 2H8A 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      H2     1 N2  
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
END
HET    P               44
HETNAM     P   2'-DEOXY-N1,N2-PROPANO GUANOSINE MONOPHOSPHATE
FORMUL      P      C13 H18 N5 O7 P1

RESIDUE   P01     52
CONECT     CL1     1 C5A 
CONECT      C5A    3CL1   C4A  C6A 
CONECT      C6A    3 C5A  C1A  H6A 
CONECT      C1A    3 C6A  N6   C2A 
CONECT      C2A    3 C1A  C3A  H2A 
CONECT      C3A    3 C2A  C4A  H3A 
CONECT      C4A    3 C5A  C3A  H4A 
CONECT      N6     3 C1A  C6   HN6 
CONECT      C6     3 N6   N1   C5  
CONECT      C5     3 C6   N7   C4  
CONECT      N7     2 C5   C8  
CONECT      C4     3 C5   N9   N3  
CONECT      N9     3 C4   C8   C10 
CONECT      C10    4 N9   C11  C12  H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C8     3 N7   N9   H8  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N21  N1  
CONECT      N1     2 C6   C2  
CONECT      N21    3 C2   C22  H21 
CONECT      C22    4 N21  C25  C23  H22 
CONECT      C25    4 C22  C26  C27  H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C23    4 C22  O24 1H23 2H23 
CONECT      O24    2 C23  H24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 O24 
CONECT      H21    1 N21 
CONECT      HN6    1 N6  
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H6A    1 C6A 
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    P01             52
HETSYN     P01 PURVALANOL A
HETNAM     P01 2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-
HETNAM   2 P01 YL}AMINO)-3-METHYLBUTAN-1-OL
FORMUL      P01    C19 H25 N6 O1 CL1

RESIDUE   P0E    122
CONECT      O1     2 C2   C11 
CONECT      C2     4 O1   C4   H2   C3  
CONECT      C3     4 C2  1H3  2H3   O5  
CONECT      C4     4 C2   O6  1H4  2H4  
CONECT      O5     2 C3   C13 
CONECT      O6     2 C4   P8  
CONECT      O7     1 P8  
CONECT      P8     4 O6   O7   O10  O9  
CONECT      O9     2 P8   HO9 
CONECT      O10    2 P8   C47 
CONECT      C11    3 O1   O12  C15 
CONECT      O12    1 C11 
CONECT      C13    3 O5   O14  C24 
CONECT      O14    1 C13 
CONECT      C15    4 C11 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  H23  C34 
CONECT      C24    4 C13 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    3 C30  H31  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    4 C32 1H33 2H33  C35 
CONECT      C34    4 C23 1H34 2H34  C42 
CONECT      C35    4 C33 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  C39 
CONECT      C39    4 C38 1H39 2H39  C40 
CONECT      C40    4 C39 1H40 2H40  C41 
CONECT      C41    4 C40 1H41 2H41 3H41 
CONECT      C42    4 C34 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43  C44 
CONECT      C44    4 C43 1H44 2H44  C45 
CONECT      C45    4 C44 1H45 2H45  C46 
CONECT      C46    4 C45 1H46 2H46 3H46 
CONECT      C47    4 O10  C48 1H47 2H47 
CONECT      C48    4 C47  O49 1H48 2H48 
CONECT      O49    2 C48  H49 
CONECT      H49    1 O49 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
xxCONECT      HO9    1 O9  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    P0E            122
HETSYN     P0E (2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2-
HETSYN   2 P0E HYDROXYETHOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9-
HETSYN   3 P0E ENOATE
HETNAM     P0E PHOSPHATIDYL ETHANOL
FORMUL      P0E    C39 H73 O9 P1

RESIDUE   P0P     29
CONECT      O3     2 C3   HO3 
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 O3   C2   C4  
CONECT      C4     3 C3   C5   C4A 
CONECT      C4A    4 C4   O4A  O4B  H4A 
CONECT      O4A    2 C4A  H1  
CONECT      O4B    2 C4A  H4B 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT      H4A    1 C4A 
CONECT      H1     1 O4A 
CONECT      H4B    1 O4B 
CONECT      HO3    1 O3  
END
HET    P0P             29
HETNAM     P0P [4-(DIHYDROXYMETHYL)-5-HYDROXY-6-METHYLPYRIDIN-3-YL]
HETNAM   2 P0P METHYL DIHYDROGEN PHOSPHATE
FORMUL      P0P    C8 H12 N1 O7 P1

RESIDUE   P10     64
CONECT      C12    3 C2   O13  C14 
CONECT      C2     4 C12  O1  1H02 2H02 
CONECT      O1     2 C2   H01 
CONECT      O13    1 C12 
CONECT      C14    4 C12  C15  N23  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
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      N23    3 C14  C24  H23 
CONECT      C24    3 N23  O25  C26 
CONECT      O25    1 C24 
CONECT      C26    4 C24  C27  N34  H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  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    3 C26  C35  H34 
CONECT      C35    3 N34  O36  O37 
CONECT      O36    1 C35 
CONECT      O37    2 C35  C38 
CONECT      C38    4 O37  C39 1H38 2H38 
CONECT      C39    3 C38  C40  C44 
CONECT      C40    3 C39  C41  H40 
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C41  N43  H42 
CONECT      N43    2 C42  C44 
CONECT      C44    3 C39  N43  H44 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H44    1 C44 
CONECT      H40    1 C40 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H34    1 N34 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H23    1 N23 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H01    1 O1  
CONECT     1H02    1 C2  
CONECT     2H02    1 C2  
END
HET    P10             64
HETNAM     P10 [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-
HETNAM   2 P10 PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER
FORMUL      P10    C27 H29 N3 O5

RESIDUE   P11    122
CONECT      C2     3 N3   N2   C1  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   H4  
CONECT      C5     3 C4   H5   N2  
CONECT      N2     3 C2   C5   C3  
CONECT      C3     4 N2  1H3  2H3  3H3  
CONECT      C1     3 C2   O1   N1  
CONECT      O1     1 C1  
CONECT      N1     3 C1   HN1  C9  
CONECT      C7     3 C8   N5   C6  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 N1   C8   C10 
CONECT      C10    3 C9   H10  N5  
CONECT      N5     3 C7   C10  C11 
CONECT      C11    4 N5  1H11 2H11 3H11 
CONECT      C6     3 C7   O2   N4  
CONECT      O2     1 C6  
CONECT      N4     3 C6   HN4  C13 
CONECT      C13    4 N4  1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C12 
CONECT      C12    3 C14  O3   N6  
CONECT      O3     1 C12 
CONECT      N6     3 C12  HN6  C18 
CONECT      C16    3 N9   N8   C15 
CONECT      N9     2 C16  C18 
CONECT      C18    3 N6   N9   C19 
CONECT      C19    3 C18  H19  N8  
CONECT      N8     3 C16  C19  C17 
CONECT      C17    4 N8  1H17 2H17 3H17 
CONECT      C15    3 C16  O4   N7  
CONECT      O4     1 C15 
CONECT      N7     3 C15  HN7  C21 
CONECT      C21    4 N7  1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C20 
CONECT      C20    3 C22  O5   N10 
CONECT      O5     1 C20 
CONECT      N10    3 C20 NH10  C26 
CONECT      C24    3 N13  N12  C23 
CONECT      N13    2 C24  C26 
CONECT      C26    3 N10  N13  C27 
CONECT      C27    3 C26  H27  N12 
CONECT      N12    3 C24  C27  C25 
CONECT      C25    4 N12 1H25 2H25 3H25 
CONECT      C23    3 C24  O6   N11 
CONECT      O6     1 C23 
CONECT      N11    3 C23 NH11  C31 
CONECT      C29    3 C30  N15  C28 
CONECT      C30    3 C29  H30  C31 
CONECT      C31    3 N11  C30  C32 
CONECT      C32    3 C31  H32  N15 
CONECT      N15    3 C29  C32  C33 
CONECT      C33    4 N15 1H33 2H33 3H33 
CONECT      C28    3 C29  O7   N14 
CONECT      O7     1 C28 
CONECT      N14    3 C28 NH14  C35 
CONECT      C35    4 N14 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C34 
CONECT      C34    3 C36  O8   N16 
CONECT      O8     1 C34 
CONECT      N16    3 C34 NH16  C37 
CONECT      C37    4 N16 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  C39 
CONECT      C39    4 C38  N17 1H39 2H39 
CONECT      N17    4 C39 NH17  C40  C41 
CONECT      C40    4 N17 1H40 2H40 3H40 
CONECT      C41    4 N17 1H41 2H41 3H41 
CONECT      H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN4    1 N4  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HN6    1 N6  
CONECT      H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      HN7    1 N7  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     NH10    1 N10 
CONECT      H27    1 C27 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     NH11    1 N11 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     NH14    1 N14 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     NH16    1 N16 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     NH17    1 N17 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    P11            122
HETNAM     P11 IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-
HETNAM   2 P11 IMIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO
HETNAM   3 P11 PROPYLAMIDE
FORMUL      P11    C41 H56 N17 O8 1+

RESIDUE   P12     53
CONECT      C5     3 C4   C6   H5  
CONECT      C4     3 C5   C3   OA1 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   CA  
CONECT      C1     3 C2   C6   OA  
CONECT      C6     3 C5   C1   H6  
CONECT      OA     2 C1   CB  
CONECT      CB     4 OA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     4 CD  1HE  2HE  3HE  
CONECT      CG1    4 CD1  NB  1HG1 2HG1 
CONECT      CD1    4 CG1  NE1 1HD1 2HD1 
CONECT      NE1    3 CD1  CD2  CZ  
CONECT      CD2    4 NE1  CG2 1HD2 2HD2 
CONECT      CG2    4 CD2  NB  1HG2 2HG2 
CONECT      NB     4 CG1  CG2  CA   HB  
CONECT      CA     4 C2   NB  1HA  2HA  
CONECT      CZ     3 NE1  NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      OA1    2 C4   CB1 
CONECT      CB1    4 OA1 1HB1 2HB1 3HB  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 NE  
CONECT     2HE     1 NE  
CONECT     3HE     1 NE  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT      HB     1 NB  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB     1 CB1 
END
HET    P12             53
HETSYN     P12 RBT205 INHIBITOR
HETNAM     P12 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-
HETNAM   2 P12 METHOXYBENZYL]PIPERAZIN-1-IUM
FORMUL      P12    C16 H30 N5 O2

RESIDUE   P13     67
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   C51 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   CA1 
CONECT      C5     3 C4   C6   O   
CONECT      C6     3 C1   C5   H6  
CONECT      N      4 CB  1HN  2HN  3HN  
CONECT      CB     4 N    CA  1HB  2HB  
CONECT      CA     4 CB   C   1HA  2HA  
CONECT      C      4 CA   O   1HC  2HC  
CONECT      O      2 C5   C   
CONECT      CA1    4 C4   NB  1HA1 2HA1 
CONECT      NB     4 CA1  CG  1HB1 2HB1 
CONECT      CG     4 NB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     4 CD   CH1  CH2  HE  
CONECT      CH1    4 NE   CI1 1HH1 2HH1 
CONECT      CI1    4 CH1  NJ  1HI1 2HI1 
CONECT      NJ     4 CI1  CI2 1HJ  2HJ  
CONECT      CI2    4 NJ   CH2 1HI2 2HI2 
CONECT      CH2    4 NE   CI2 1HH2 2HH2 
CONECT      N1     3 C21  C81  HN1 
CONECT      C21    3 N1   C31  H2  
CONECT      C31    3 C21  C91  H31 
CONECT      C41    3 C51  C91  H4  
CONECT      C51    3 C2   C41  C61 
CONECT      C61    3 C51  C71  H61 
CONECT      C71    3 C61  C81  H7  
CONECT      C81    3 N1   C71  C91 
CONECT      C91    3 C31  C41  C81 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HB1    1 NB  
CONECT     2HB1    1 NB  
CONECT      HE     1 NE  
CONECT     1HJ     1 NJ  
CONECT     2HJ     1 NJ  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HH1    1 CH1 
CONECT     2HH1    1 CH1 
CONECT     1HI1    1 CI1 
CONECT     2HI1    1 CI1 
CONECT     1HI2    1 CI2 
CONECT     2HI2    1 CI2 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT      HN1    1 N1  
CONECT      H2     1 C21 
CONECT      H31    1 C31 
CONECT      H4     1 C41 
CONECT      H61    1 C61 
CONECT      H7     1 C71 
END
HET    P13             67
HETSYN     P13 RBT550 INHIBITOR
HETNAM     P13 N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-
HETNAM   2 P13 PIPERAZIN-1-YLETHYL)AMINE
FORMUL      P13    C24 H37 N5 O1

RESIDUE   P14     57
CONECT      C1     3 C2   C6   OA  
CONECT      C2     3 C1   C3   CA  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O1  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      OA     2 C1   CB  
CONECT      CB     4 OA   CG  1HB  2HB  
CONECT      CG     4 CB   ND  1HG  2HG  
CONECT      ND     3 CG   CE   HD  
CONECT      CE     3 ND   NZ1  NZ2 
CONECT      NZ1    3 CE  1HZ1 2HZ1 
CONECT      NZ2    3 CE  1HZ2 2HZ2 
CONECT      CA     4 C2   NB  1HA  2HA  
CONECT      NB     4 CA   CG1 1HB1 2HB1 
CONECT      CG1    4 NB   CD  1HG1 2HG1 
CONECT      CD     4 CG1  CE1 1HD  2HD  
CONECT      CE1    4 CD   CZ  1HE  2HE  
CONECT      CZ     4 CE1  NH  1HZ  2HZ  
CONECT      NH     3 CZ   CI   HH  
CONECT      CI     3 NH   NJ1  NJ2 
CONECT      NJ1    3 CI  1HJ1 2HJ1 
CONECT      NJ2    3 CI  1HJ2 2HJ2 
CONECT      O1     2 C4   C11 
CONECT      C11    4 O1  1H1  2H1  3H1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HD     1 ND  
CONECT     1HZ1    1 NZ1 
CONECT     2HZ1    1 NZ1 
CONECT     1HZ2    1 NZ2 
CONECT     2HZ2    1 NZ2 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB1    1 NB  
CONECT     2HB1    1 NB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE1 
CONECT     2HE     1 CE1 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT      HH     1 NH  
CONECT     1HJ1    1 NJ1 
CONECT     2HJ1    1 NJ1 
CONECT     1HJ2    1 NJ2 
CONECT     2HJ2    1 NJ2 
CONECT     1H1     1 C11 
CONECT     2H1     1 C11 
CONECT     3H1     1 C11 
END
HET    P14             57
HETSYN     P14 RBT203 INHIBITOR
HETNAM     P14 N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]
HETNAM   2 P14 METHYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE
FORMUL      P14    C16 H32 N7 O2

RESIDUE   P15     48
CONECT      C13    4 O6  1H13 2H13 3H13 
CONECT      O6     2 C13  C12 
CONECT      C12    4 O6   C11 1H12 2H12 
CONECT      C11    4 C12  O5  1H11 2H11 
CONECT      O5     2 C11  C10 
CONECT      C10    4 O5   C9  1H10 2H10 
CONECT      C9     4 C10  O4  1H9  2H9  
CONECT      O4     2 C9   C8  
CONECT      C8     4 O4   C7  1H8  2H8  
CONECT      C7     4 C8   O3  1H7  2H7  
CONECT      O3     2 C7   C6  
CONECT      C6     4 O3   C5  1H6  2H6  
CONECT      C5     4 C6   O2  1H5  2H5  
CONECT      O2     2 C5   C4  
CONECT      C4     4 O2   C3  1H4  2H4  
CONECT      C3     4 C4   O1  1H3  2H3  
CONECT      O1     2 C3   C2  
CONECT      C2     4 O1   C1  1H2  2H2  
CONECT      C1     4 C2   OXT 1H1  2H1  
CONECT      OXT    2 C1  HOXT 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     HOXT    1 OXT 
END
HET    P15             48
HETNAM     P15 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL
FORMUL      P15    C13 H28 O7

RESIDUE   P16     45
CONECT      O1     2 HO1  C2  
CONECT      C2     4 O1  1H2  2H2   C3  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   N9   C8  
CONECT      N9     3 C7   HN9  C10 
CONECT      C10    3 N9   N11  N15 
CONECT      N11    2 C10  C12 
CONECT      C12    3 N11  H12  C13 
CONECT      C13    3 C12  C16  C14 
CONECT      C16    3 C13  H16  C17 
CONECT      C17    3 C16  C18  C22 
CONECT      C18    3 C17  O21  N19 
CONECT      O21    1 C18 
CONECT      N19    3 C18  C14  C20 
CONECT      C14    3 C13  N19  N15 
CONECT      N15    2 C10  C14 
CONECT      C20    4 N19 1H20 2H20 3H20 
CONECT      C22    3 C17  C27  C23 
CONECT      C27    3 C22 CL28  C26 
CONECT     CL28    1 C27 
CONECT      C26    3 C27  H26  C25 
CONECT      C25    3 C26  H25  C24 
CONECT      C24    3 C25  H24  C23 
CONECT      C23    3 C22  C24 CL29 
CONECT     CL29    1 C23 
CONECT      C8     3 C3   C7   H8  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN9    1 N9  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H8     1 C8  
END
HET    P16             45
HETSYN     P16 PD166326
HETNAM     P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]
HETNAM   2 P16 AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
FORMUL      P16    C21 H16 N4 O2 CL2

RESIDUE   P17     45
CONECT      S2     2 C3   C1  
CONECT      C3     3 S2   C8   C4  
CONECT      C8     3 C3   C7   H10 
CONECT      C7     3 C8   N9   C6  
CONECT      N9     3 C7   C10  H1  
CONECT      C10    3 N9   N15  N11 
CONECT      N15    2 C10  C14 
CONECT      C14    3 N15  N19  C13 
CONECT      N19    3 C14  C20  C18 
CONECT      C20    4 N19  H4   H5   H6  
CONECT      C18    3 N19  O21  C17 
CONECT      O21    1 C18 
CONECT      C17    3 C18  C22  C16 
CONECT      C22    3 C17  C27  C23 
CONECT      C27    3 C22  C26 CL2  
CONECT     CL1     1 C23 
CONECT      C26    3 C27  C25  H7  
CONECT      C25    3 C26  C24  H8  
CONECT      C24    3 C25  C23  H9  
CONECT      C23    3 C22 CL1   C24 
CONECT     CL2     1 C27 
CONECT      C16    3 C17  C13  H3  
CONECT      C13    3 C14  C16  C12 
CONECT      C12    3 C13  N11  H2  
CONECT      N11    2 C10  C12 
CONECT      C6     3 C7   C5   H16 
CONECT      C5     3 C6   C4   H15 
CONECT      C4     3 C3   C5   H14 
CONECT      C1     4 S2   H11  H12  H13 
CONECT      H1     1 N9  
CONECT      H2     1 C12 
CONECT      H3     1 C16 
CONECT      H4     1 C20 
CONECT      H5     1 C20 
CONECT      H6     1 C20 
CONECT      H7     1 C26 
CONECT      H8     1 C25 
CONECT      H9     1 C24 
CONECT      H10    1 C8  
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT      H13    1 C1  
CONECT      H14    1 C4  
CONECT      H15    1 C5  
CONECT      H16    1 C6  
END
HET    P17             45
HETSYN     P17 PD173955
HETNAM     P17 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-
HETNAM   2 P17 PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE
FORMUL      P17    C21 H16 N4 O1 S1 CL2

RESIDUE   P1A     77
CONECT      C5     4 C4   H5   C6   C10 
CONECT      C10    4 C5   C9   C19  C1  
CONECT      C1     4 C10 1H1  2H1   C2  
CONECT      C2     4 C1   C3   H2   O2  
CONECT      C3     4 C2   O3   H3   C4  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C9     4 C10  C8   H9   C11 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C8     3 C9   C7   C14 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C14    4 C8   C15  C13  O14 
CONECT      C13    4 C12  C14  C18  C17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C17    4 C13  H17  C16  C20 
CONECT      O14    2 C14  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C20    4 C17  O20  C21  C22 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C22    4 C20  H22  O22  C23 
CONECT      O20    2 C20  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C6     3 C5   O6   C7  
CONECT      C7     3 C8   C6   H7  
CONECT      O3     2 C3   HO3 
CONECT      O2     2 C2   HO2 
CONECT      O22    2 C22  H1  
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24  H25  C26  C27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      O6     1 C6  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 O14 
CONECT      H20    1 O20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      H1     1 O22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
END
HET    P1A             77
HETSYN     P1A PONASTERONE A, 25-DEOXYECDYSTERONE, 25-DEOXY-20-
HETSYN   2 P1A HYDROXYECDYSONE,
HETNAM     P1A 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE
FORMUL      P1A    C27 H44 O6

RESIDUE   P1C     43
CONECT      C1     3 C2   O19  O20 
CONECT      C2     4 C1   C3   N14  H2  
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C7  1H4C 2H4C 
CONECT      C7     4 C4   C10 1H7C 2H7C 
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  1H14 2H14 
CONECT      O15    1 C10 
CONECT      C16    4 C12  N29  S    H16 
CONECT      O18    1 C13 
CONECT      O19    1 C1  
CONECT      O20    2 C1   H20 
CONECT      N29    3 C13  C16  C30 
CONECT      C30    3 N29  C31  C32 
CONECT      C31    3 C30  O42  O43 
CONECT      C32    3 C30  C37  C33 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      C37    4 C32  S   1H37 2H37 
CONECT      O42    2 C31 1H42 
CONECT      O43    1 C31 
CONECT      S      2 C16  C37 
CONECT      H2     1 C2  
xxCONECT      H20    1 O20 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H42    1 O42 
END
HET    P1C             43
HETNAM     P1C DEACETOXYCEPHALOSPORIN-C
FORMUL      P1C    C14 H19 N3 O6 S1

RESIDUE   P1D     41
CONECT      O3     2 P    HO3 
CONECT      P      4 O3   C1P  O4   O2  
CONECT      O4     2 P    HO4 
CONECT      O2     1 P   
CONECT      C1P    4 P    C1  1H1P 2H1P 
CONECT      C1     4 C1P  O2'  O3'  H1  
CONECT      O3'    2 C1   C3' 
CONECT      O2'    2 C1   C2' 
CONECT      C2'    4 O2'  C1'  C3'  H2' 
CONECT      C3'    4 O3'  C2'  C4'  H3' 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  H5' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 C2'  O4'  C9   H1' 
CONECT      C9     3 C1'  C8   C4  
CONECT      C8     3 C9   N7   H8  
CONECT      N7     3 C8   C5   HN7 
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     3 C2   C6   HN1 
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H2'    1 C2' 
CONECT      H1     1 C1  
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
CONECT      H3'    1 C3' 
END
HET    P1D             41
HETSYN     P1D 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE
HETNAM     P1D ((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO
HETNAM   2 P1D -3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-
HETNAM   3 P1D D][1,3]DIOXOL-2-YL)METHYLPHOSPHONIC ACID
FORMUL      P1D    C13 H16 N3 O8 P1

RESIDUE   P1G     42
CONECT      O3     2 P    HO3 
CONECT      P      4 O3   C1P  O4   O2  
CONECT      O4     2 P    HO4 
CONECT      O2     1 P   
CONECT      C1P    4 P    C1  1H1P 2H1P 
CONECT      C1     4 C1P  O3'  O2'  H1  
CONECT      O3'    2 C1   C3' 
CONECT      O2'    2 C1   C2' 
CONECT      C2'    4 O2'  C1'  C3'  H2' 
CONECT      C3'    4 O3'  C2'  C4'  H3' 
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
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   C6   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   C6   HN1 
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H5'    1 O5' 
CONECT      H3'    1 C3' 
CONECT      H1     1 C1  
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
CONECT      H2'    1 C2' 
END
HET    P1G             42
HETSYN     P1G GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE
HETNAM     P1G ((2R,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-
HETNAM   2 P1G YL)-6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL
HETNAM   3 P1G -2-YL)METHYLPHOSPHONIC ACID
FORMUL      P1G    C12 H16 N5 O8 P1

RESIDUE   P1H     93
CONECT      O9     1 P2  
CONECT      P2     4 O9   O10  O8   O7  
CONECT      O8     2 P2   HO8 
CONECT      O7     2 P2   P1  
CONECT      P1     4 O7   O3   O2   O1  
CONECT      O2     1 P1  
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3   C2  1H1  2H1  
CONECT      C2     4 C1   O4   C3   H2  
CONECT      C3     4 C2   O5   C4   H3  
CONECT      O5     2 C3   HO5 
CONECT      C4     4 C3   C5   O6   H4  
CONECT      O6     2 C4   HO6 
CONECT      C5     4 C4   N1   O4   H5  
CONECT      N1     3 C5   C10  C6  
CONECT      C10    3 N1   N5   C7  
CONECT      N5     2 C10  C9  
CONECT      C9     3 N5   N4   H9  
CONECT      N4     2 C9   C8  
CONECT      C8     3 N4   N3   C7  
CONECT      N3     3 C8  1HN3 2HN3 
CONECT      C7     3 C10  C8   N2  
CONECT      N2     2 C7   C6  
CONECT      C6     3 N1   N2  1H6  
CONECT      O4     2 C2   C5  
CONECT      O1     2 P1   HO1 
CONECT      O10    2 P2   C11 
CONECT      C11    4 O10  C12 1H11 2H11 
CONECT      C12    4 C11  C13  O11  H12 
CONECT      C13    4 C12  O12  C14  H13 
CONECT      O12    2 C13 HO12 
CONECT      C14    4 C13  C15  O13  H14 
CONECT      O13    2 C14 HO13 
CONECT      C15    4 C14  O11  N6   H15 
CONECT      O11    2 C12  C15 
CONECT      N6     3 C15  C21  C16 
CONECT      C21    3 N6   C20  H21 
CONECT      C20    3 C21  C19  H20 
CONECT      C19    4 C20  C17  C22  H19 
CONECT      C17    3 C19  C16  C18 
CONECT      C18    3 C17  O14  N7  
CONECT      N7     3 C18 1HN7 2HN7 
CONECT      O14    1 C18 
CONECT      C16    3 N6   C17 1H16 
CONECT      C22    3 C19  O15  C25 
CONECT      O15    1 C22 
CONECT      C25    3 C22  C24  C26 
CONECT      C24    3 C25  C23  H24 
CONECT      C23    3 C24  N8  1H23 
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C26  N8   C29 
CONECT      N8     2 C23  C27 
CONECT      C29    4 C27  C28 1H29 2H29 
CONECT      C28    4 C29  C30 1H28 2H28 
CONECT      C30    4 C28 1H30 2H30 3H30 
xxCONECT      HO8    1 O8  
CONECT     1H1     1 C1  
CONECT     2H1     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      H9     1 C9  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H6     1 C6  
xxCONECT      HO1    1 O1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     HO12    1 O12 
CONECT      H14    1 C14 
CONECT     HO13    1 O13 
CONECT      H15    1 C15 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1H16    1 C16 
CONECT      H24    1 C24 
CONECT     1H23    1 C23 
CONECT     1H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    P1H             93
HETSYN     P1H 2-PROPYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE
HETSYN   2 P1H DINUCLEOTIDE
HETNAM     P1H {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-
HETNAM   2 P1H PROPYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-
HETNAM   3 P1H DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-
HETNAM   4 P1H (6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-
HETNAM   5 P1H 2-YL]METHYL DIHYDROGEN DIPHOSPHATE
FORMUL      P1H    C30 H38 N8 O15 P2

RESIDUE   P1L     61
CONECT      O      1 C   
CONECT      N      3 CA  1H3N 2H3N 
CONECT      CA     4 N    CB   C    H4  
CONECT      CB     4 CA   SG  1H5C 2H5C 
CONECT      SG     2 CB   C7  
CONECT      C7     3 SG   O7   C8  
CONECT      O7     1 C7  
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C      3 O    CA   OXT 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      OXT    2 C    HO' 
CONECT     1H3N    1 N   
CONECT     2H3N    1 N   
CONECT      H4     1 CA  
CONECT     1H5C    1 CB  
CONECT     2H5C    1 CB  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      HO'    1 OXT 
END
HET    P1L             61
HETSYN     P1L N-(PHOSPHONACETYL)-L-ASPARTIC ACID
HETNAM     P1L S-PALMITOYL-L-CYSTEINE
FORMUL      P1L    C19 H37 N1 O3 S1

RESIDUE   P1O     94
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O4   O3  
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3   H1   H2   C2  
CONECT      C2     4 C1   H3   H4   N1  
CONECT      N1     4 C2   C3   C4   C5  
CONECT      C3     4 N1   H5   H6   H7  
CONECT      C4     4 N1   H8   H9   H10 
CONECT      C5     4 N1   H11  H12  H13 
CONECT      O4     2 P1   C6  
CONECT      C6     4 O4   C7   H14  H15 
CONECT      C7     4 C6   C8   H16  O7  
CONECT      C8     4 C7   O5   H17  H18 
CONECT      O5     2 C8   C9  
CONECT      C9     3 O5   C10  O6  
CONECT      O6     1 C9  
CONECT      C10    4 C9   C11  H19  H20 
CONECT      C11    4 C10  C12  H21  H22 
CONECT      C12    4 C11  C13  H23  H24 
CONECT      C13    4 C12  C14  H25  H26 
CONECT      C14    4 C13  C15  H27  H28 
CONECT      C15    4 C14  C16  H29  H30 
CONECT      C16    4 C15  C17  H31  H32 
CONECT      C17    4 C16  C18  H33  H34 
CONECT      C18    4 C17  H35  H36  H37 
CONECT      O7     2 C7   C19 
CONECT      C19    3 O7   O8   C20 
CONECT      O8     1 C19 
CONECT      C20    4 C19  H38  H39  C21 
CONECT      C21    4 C20  H40  H41  C22 
CONECT      C22    4 C21  H42  H43  C23 
CONECT      C23    4 C22  H44  H45  C24 
CONECT      C24    4 C23  H46  H47  C25 
CONECT      C25    4 C24  H48  H49  C26 
CONECT      C26    4 C25  H50  H51  C27 
CONECT      C27    4 C26  H52  H53  C28 
CONECT      C28    4 C27  H54  H55  H56 
CONECT      H35    1 C18 
CONECT      H36    1 C18 
CONECT      H37    1 C18 
CONECT      H33    1 C17 
CONECT      H34    1 C17 
CONECT      H31    1 C16 
CONECT      H32    1 C16 
CONECT      H29    1 C15 
CONECT      H30    1 C15 
CONECT      H27    1 C14 
CONECT      H28    1 C14 
CONECT      H25    1 C13 
CONECT      H26    1 C13 
CONECT      H23    1 C12 
CONECT      H24    1 C12 
CONECT      H21    1 C11 
CONECT      H22    1 C11 
CONECT      H19    1 C10 
CONECT      H20    1 C10 
CONECT      H17    1 C8  
CONECT      H18    1 C8  
CONECT      H16    1 C7  
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 C26 
CONECT      H51    1 C26 
CONECT      H52    1 C27 
CONECT      H53    1 C27 
CONECT      H54    1 C28 
CONECT      H55    1 C28 
CONECT      H56    1 C28 
CONECT      H14    1 C6  
CONECT      H15    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 C3  
CONECT      H7     1 C3  
CONECT      H8     1 C4  
CONECT      H9     1 C4  
CONECT      H10    1 C4  
CONECT      H11    1 C5  
CONECT      H12    1 C5  
CONECT      H13    1 C5  
END
HET    P1O             94
HETNAM     P1O 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      P1O    C28 H56 N1 O8 P1

RESIDUE   P1P     14
CONECT      P      3 O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3* 1H4* 2H4* 
CONECT      C3*    4 C4* 1H3* 2H3*  O3* 
CONECT      O3*    1 C3* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
END
HET    P1P             14
HETSYN     P1P PROPYL-1-PHOSPHATE
HETNAM     P1P 3-{[OXIDO(OXO)PHOSPHINO]OXY}PROPAN-1-OLATE
FORMUL      P1P    C3 H6 O4 P1 1-

RESIDUE   P1S     37
CONECT      C1     4 O1   C5  1H1  2H1  
CONECT      O1     2 C1   C2  
CONECT      C2     3 O1   C3   C6  
CONECT      C3     3 C2   C9   C4  
CONECT      C4     4 C3   O2   C5   H4  
CONECT      C5     4 C1   C4   O5   C11 
CONECT      C6     3 C2   C7   H6  
CONECT      C7     3 C6   C17  C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C3   C8   H9  
CONECT      O2     2 C4   C10 
CONECT      C10    3 O2   C12  C11 
CONECT      C11    3 C5   C10  C15 
CONECT      C12    3 C10  C13  H12 
CONECT      C13    3 C12  O3   C14 
CONECT      C14    3 C13  C15  O4  
CONECT      C15    3 C11  C14  H15 
CONECT      O3     2 C13  C16 
CONECT      C16    4 O3   O4  1H16 2H16 
CONECT      O4     2 C14  C16 
CONECT      O5     2 C5   HO5 
CONECT      C17    4 C7   O6  1H17 2H17 
CONECT      O6     2 C17  HO6 
CONECT      HO6    1 O6  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO5    1 O5  
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H12    1 C12 
CONECT      H4     1 C4  
END
HET    P1S             37
HETSYN     P1S PISATIN
HETNAM     P1S (6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1]
HETNAM   2 P1S BENZOFURO[3,2-C]CHROMEN-6A(12AH)-OL
FORMUL      P1S    C17 H14 O6

RESIDUE   P1T     36
CONECT      OP1    2 P   HOP1 
CONECT      P      4 OP1  OP2  OP4  OP3 
CONECT      OP2    1 P   
CONECT      OP3    2 P   HOP3 
CONECT      OP4    2 P    C5A 
CONECT      C5A    4 OP4  C5  1H5A 2H5A 
CONECT      C5     3 C5A  C4   C6  
CONECT      C6     3 C5   N1   H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3A  C4  
CONECT      O3A    2 C3  HO3A 
CONECT      C4     3 C5   C3   C4A 
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     3 N    C    CB  
CONECT      CB     3 CA  1HB  2HB  
CONECT      C      3 CA   OXT  O   
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT     HOP1    1 OP1 
CONECT     HOP3    1 OP3 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     HO3A    1 O3A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HO     1 O   
END
HET    P1T             36
HETNAM     P1T 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]
HETNAM   2 P1T PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID
FORMUL      P1T    C11 H15 N2 O7 P1

RESIDUE   P1Z     43
CONECT      C16    3 C17  C15  H16 
CONECT      C17    3 C16  C12  H17 
CONECT      C12    3 C17  C13  N2  
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C16  C14  H15 
CONECT      C8     3 C9   C7   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C6   H11 
CONECT      C6     3 C11  C7   N1  
CONECT      C7     3 C8   C6   H7  
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    4 C19  C4  1H18 2H18 
CONECT      N2     3 C12  C3   N1  
CONECT      C3     3 N2   C4   O3  
CONECT      C4     4 C18  C3   C5   H4  
CONECT      C5     3 C4   N1   O5  
CONECT      N1     3 C6   N2   C5  
CONECT      O3     1 C3  
CONECT      O5     1 C5  
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H4     1 C4  
END
HET    P1Z             43
HETNAM     P1Z 4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE
FORMUL      P1Z    C19 H20 N2 O2

RESIDUE   P20     29
CONECT      S      2 C1   HS  
CONECT      C1     4 S    C2  1H1  2H1  
CONECT      C2     4 C1   C3   C13  H2  
CONECT      C3     3 C2   C6   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N9   C8  
CONECT      C6     3 C3   C7  CL16 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C5   C7   H8  
CONECT      N9     3 C5   C10  HN9 
CONECT      C10    3 N9   N11  N12 
CONECT      N11    2 C10  H11 
CONECT      N12    3 C10 1H12 2H12 
CONECT      C13    3 C2   O14  O15 
CONECT      O14    1 C13 
CONECT      O15    2 C13  H15 
CONECT     CL16    1 C6  
CONECT      H11    1 N11 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      HN9    1 N9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HS     1 S   
xxCONECT      H15    1 O15 
END
HET    P20             29
HETNAM     P20 2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-
HETNAM   2 P20 SULFANYLPROPANOIC ACID
FORMUL      P20    C10 H12 N3 O2 CL1 S1

RESIDUE   P22     18
CONECT      C6     3 C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
CONECT      O7     2 C7   PA  
CONECT      PA     4 O7   O1A  O2A  O3A 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      H1A    1 O1A 
xxCONECT      H1B    1 O1B 
xxCONECT      H3B    1 O3B 
END
HET    P22             18
HETNAM     P22 ETHYL DIHYDROGEN DIPHOSPHATE
FORMUL      P22    C2 H7 O7 P2

RESIDUE   P23     22
CONECT      C5     4 C6  1H5  2H5  3H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
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    2 PB   H1B 
CONECT      O2B    2 PB   H2B 
CONECT      O3B    1 PB  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      H2A    1 O2A 
xxCONECT      H1B    1 O1B 
xxCONECT      H2B    1 O2B 
END
HET    P23             22
HETNAM     P23 PROPYL TRIHYDROGEN DIPHOSPHATE
FORMUL      P23    C3 H10 O7 P2

RESIDUE   P24     26
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   N9  1H8  2H8  
CONECT      N9     3 C8  1HN9 2HN9 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN4    1 N4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
END
HET    P24             26
HETSYN     P24 PA(24)
HETNAM     P24 1-(AMINOETHYL)AMINO-4-AMINOBUTANE
FORMUL      P24    C6 H17 N3

RESIDUE   P25     28
CONECT      C4     4 CM4  C5  1H4  2H4  
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
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     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
xxCONECT      H3B    1 O3B 
END
HET    P25             28
HETNAM     P25 PENTYL TRIHYDROGEN DIPHOSPHATE
FORMUL      P25    C5 H14 O7 P2

RESIDUE   P27     69
CONECT      C32    4 C33  C1  1H32 2H32 
CONECT      C33    3 C32  C4B  C4A 
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  P40  F38  F39 
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 1H12 2H12 
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   C6B  C6A 
CONECT      C6A    3 C51  C53  H6A 
CONECT      C6B    3 C51  C54  H6B 
CONECT      C55    3 C54  F57  C53 
CONECT      C53    3 C6A  C55  F56 
CONECT      C54    3 C6B  C55  H54 
CONECT      F56    1 C53 
CONECT      F57    1 C55 
CONECT      N61    3 C1   N62  C7B 
CONECT      N62    2 N61  N63 
CONECT      N63    2 N62  C7A 
CONECT      C7A    3 N63  C8A  C7B 
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 
xxCONECT      H41    1 O41 
xxCONECT      H42    1 O42 
CONECT      H5B    1 C5B 
CONECT      H4B    1 C4B 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H2B    1 C2B 
CONECT      H1B    1 C1B 
xxCONECT      H21    1 O21 
xxCONECT      H22    1 O22 
CONECT      H6B    1 C6B 
CONECT      H54    1 C54 
CONECT      H6A    1 C6A 
CONECT      H8A    1 C8A 
CONECT      H9A    1 C9A 
CONECT      H9B    1 C9B 
CONECT      H8B    1 C8B 
END
HET    P27             69
HETNAM     P27 {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-
HETNAM   2 P27 DIFLUOROPHENYL)PROPANE-1,3-DIYL]BIS[4,1-
HETNAM   3 P27 PHENYLENE(DIFLUOROMETHYLENE)]}BIS(PHOSPHONIC ACID)
FORMUL      P27    C29 H23 N3 O6 F6 P2

RESIDUE   P28     44
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O41 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     4 C7   C9   N8   H8  
CONECT      C9     3 C8   O9   O10 
CONECT      O9     1 C9  
CONECT      O10    2 C9   HO1 
CONECT      N8     3 C8   C81  HN8 
CONECT      C81    3 N8   C82  O81 
CONECT      C82    4 C81 1H82 2H82 3H82 
CONECT      O81    1 C81 
CONECT      O41    2 C4   C1' 
CONECT      C1'    3 O41  C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  N3  
CONECT      N3     3 C3'  O31  O32 
CONECT      O31    1 N3  
CONECT      O32    1 N3  
CONECT      C4'    3 C3'  C5'  O4' 
CONECT      O4'    2 C4'  HO4 
CONECT      C5'    3 C4'  C6'  N5  
CONECT      N5     3 C5'  O51  O52 
CONECT      O51    1 N5  
CONECT      O52    1 N5  
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
xxCONECT      HO1    1 O10 
CONECT      HN8    1 N8  
CONECT     1H82    1 C82 
CONECT     2H82    1 C82 
CONECT     3H82    1 C82 
CONECT      H2'    1 C2' 
CONECT      HO4    1 O4' 
CONECT      H6'    1 C6' 
END
HET    P28             44
HETNAM     P28 3',5'-DINITRO-N-ACETYL-L-THYRONINE
FORMUL      P28    C17 H15 N3 O9

RESIDUE   P2A     28
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O3     2 P1   H1  
CONECT      O4     2 P1   C1  
CONECT      C1     4 O4   H2   H3   C2  
CONECT      C2     4 C1   H4   O7   C3  
CONECT      C3     4 C2   H5   H6   O5  
CONECT      O5     2 C3   C4  
CONECT      C4     3 O5   O6   C5  
CONECT      O6     1 C4  
CONECT      C5     4 C4   H7   H8   H9  
CONECT      O7     2 C2   C6  
CONECT      C6     3 O7   O8   C7  
CONECT      O8     1 C6  
CONECT      C7     4 C6   H10  H11  H12 
xxCONECT      H1     1 O3  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
CONECT      H10    1 C7  
CONECT      H11    1 C7  
CONECT      H12    1 C7  
CONECT      H5     1 C3  
CONECT      H6     1 C3  
CONECT      H7     1 C5  
CONECT      H8     1 C5  
CONECT      H9     1 C5  
END
HET    P2A             28
HETNAM     P2A 1,2-DIETHANOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      P2A    C7 H12 O8 P1

RESIDUE   P2C     30
CONECT     CL8     1 C1  
CONECT      C1     3CL8   C6   C2  
CONECT      C2     3 C1   O9   C3  
CONECT      O9     2 C2   O10 
CONECT      O10    2 O9   O11 
CONECT      O11    2 O10  H11 
CONECT      C3     3 C2  CL7   C4  
CONECT     CL7     1 C3  
CONECT      C4     3 C3   H4   C5  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C4   C6   N18 
CONECT      N18    3 C5   H18  C14 
CONECT      C14    3 N18  C13  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C12  H17 
CONECT      C12    3 C17  C13  H12 
CONECT      C13    3 C14  C12  C19 
CONECT      C19    3 C13  O21  O20 
CONECT      O21    1 C19 
CONECT      O20    2 C19  H20 
CONECT      H11    1 O11 
CONECT      H4     1 C4  
CONECT      H18    1 N18 
CONECT      H12    1 C12 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
xxCONECT      H20    1 O20 
CONECT      H6     1 C6  
END
HET    P2C             30
HETSYN     P2C 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]
HETSYN   2 P2C ETHOXY}ETHOXY)PHENYLAMINO]BENZOIC ACID
HETNAM     P2C 2-[(3,5-DICHLORO-4-TRIOXIDANYLPHENYL)AMINO]BENZOIC ACID
FORMUL      P2C    C13 H9 N1 O5 CL2

RESIDUE   P2G     39
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N9   C5  
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'  O2'  C3'  H2' 
CONECT      O2'    2 C2'  C1  
CONECT      C1     4 O2'  O3'  P    H1  
CONECT      P      4 C1   O3   O4   O2  
CONECT      O3     2 P    HO3 
CONECT      O4     2 P    HO4 
CONECT      O2     1 P   
CONECT      O3'    2 C1   C3' 
CONECT      C3'    4 C2'  O3'  C4'  H3' 
CONECT      C4'    4 O4'  C3'  C5'  H4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  H5' 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H5'    1 O5' 
CONECT      H3'    1 C3' 
CONECT      H1     1 C1  
CONECT      H2'    1 C2' 
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
END
HET    P2G             39
HETSYN     P2G GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE
HETNAM     P2G (2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)
HETNAM   2 P2G -6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-
HETNAM   3 P2G YLPHOSPHONIC ACID
FORMUL      P2G    C11 H14 N5 O8 P1

RESIDUE   P2I     49
CONECT      C1     4 C6   H1   O1   C2  
CONECT      C2     4 C1   H2   O9   C3  
CONECT      C3     4 C2   C4   H3   O10 
CONECT      C4     4 C3   O11  H4   C5  
CONECT      C5     4 C4   H5   O12  C6  
CONECT      C6     4 C1   C5   H6   O13 
CONECT      O1     2 C1   P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O2     1 P1  
CONECT      O3     1 P1  
CONECT      O4     2 P1   C7  
CONECT      C7     4 O4   H7   H8   C8  
CONECT      C8     4 C7   H9   O5   C11 
CONECT      O5     2 C8   C9  
CONECT      C9     3 O5   O6   C10 
CONECT      O6     1 C9  
CONECT      C10    4 C9   H10  H11  H12 
CONECT      C11    4 C8   H13  H14  O7  
CONECT      O7     2 C11  C12 
CONECT      C12    3 O7   O8   C13 
CONECT      O8     1 C12 
CONECT      C13    4 C12  H15  H16  H17 
CONECT      O9     2 C2   H18 
CONECT      O10    2 C3   H19 
CONECT      O11    2 C4   H20 
CONECT      O12    2 C5   H21 
CONECT      O13    2 C6   H22 
CONECT      H20    1 O11 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H21    1 O12 
CONECT      H6     1 C6  
CONECT      H22    1 O13 
CONECT      H1     1 C1  
CONECT      H7     1 C7  
CONECT      H8     1 C7  
CONECT      H9     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C10 
CONECT      H12    1 C10 
CONECT      H13    1 C11 
CONECT      H14    1 C11 
CONECT      H15    1 C13 
CONECT      H16    1 C13 
CONECT      H17    1 C13 
CONECT      H2     1 C2  
CONECT      H18    1 O9  
CONECT      H3     1 C3  
CONECT      H19    1 O10 
END
HET    P2I             49
HETNAM     P2I 1,2-DIACETOYL-SN-GLYCERO-3-PHOSPHOINOSITOL
FORMUL      P2I    C13 H22 O13 P1

RESIDUE   P2N     42
CONECT      C1     3 O1   O2   C2  
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  1H8C 2H8C 
CONECT      C9     3 C8   C10  O5  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  O1  1H17 2H17 
CONECT      O1     2 C1   C17 
CONECT      O2     1 C1  
CONECT      O3     2 C3   H3  
CONECT      O4     2 C5   HA  
CONECT     CL1     1 C6  
CONECT      O5     1 C9  
CONECT      H4     1 C4  
CONECT      H3     1 O3  
CONECT      HA     1 O4  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
END
HET    P2N             42
HETNAM     P2N (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-
HETNAM   2 P2N 1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE
FORMUL      P2N    C17 H19 O5 CL1

RESIDUE   P2O     16
CONECT      C13    4 C14  O12 1H13 2H13 
CONECT      C9     4 C8   N10 1H9  2H9  
CONECT      C11    3 O11  N10  O12 
CONECT      C8     2 C9   C7  
CONECT      C7     2 C8   H7  
CONECT      C14    4 C13  N10 1H14 2H14 
CONECT      O11    1 C11 
CONECT      N10    3 C9   C11  C14 
CONECT      O12    2 C13  C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H7     1 C7  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    P2O             16
HETSYN     P2O 1-(PROP-2-YNYL)-OXAZOLIDINE-2-ONE
HETNAM     P2O 3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE
FORMUL      P2O    C6 H7 N1 O2

RESIDUE   P2P     36
CONECT      P      4 O1P  O2P  O3P  O6* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O6*    2 P    C5* 
CONECT      C5*    4 O6*  C4* 1H5* 2H5* 
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 O5*  C2*  N7   H1* 
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 C1*  C8   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   O11 
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   H6  
CONECT      O11    2 C2  HO11 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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      H6     1 C6  
CONECT     HO11    1 O11 
END
HET    P2P             36
HETSYN     P2P PHOSPHORIC ACID MONO-[3,4-DIHYDROXY-5-(5-HYDROXY-
HETSYN   2 P2P BENZOIMIDAZOL-1-YL)TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
HETNAM     P2P N7-(5'-PHOSPHO-ALPHA-RIBOSYL)-2-HYDROXYPURINE
FORMUL      P2P    C10 H13 N4 O8 P1

RESIDUE   P2S     40
CONECT      OP3    1 P   
CONECT      P      4 OP3  NS   OP1  OP2 
CONECT      OP1    2 P    HP1 
CONECT      OP2    2 P    HP2 
CONECT      NS     2 P    S   
CONECT      S      4 NS   CG   OS   CD  
CONECT      OS     1 S   
CONECT      CD     4 S   1HD  2HD   CE  
CONECT      CE     4 CD   HE   C2   CF  
CONECT      C2     3 CE   O2T  O2  
CONECT      O2T    1 C2  
CONECT      O2     2 C2   HO2 
CONECT      CF     4 CE  1HF  2HF   CH  
CONECT      CH     4 CF  1HH  2HH  3HH  
CONECT      CG     4 S    CB  1HG  2HG  
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      CA     4 CB   C1   HA   N   
CONECT      N      3 CA  1HN  2HN  
CONECT      C1     3 CA   O1   O1T 
CONECT      O1     2 C1   HO1 
CONECT      O1T    1 C1  
xxCONECT      HO1    1 O1  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HP1    1 OP1 
xxCONECT      HP2    1 OP2 
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 CE  
xxCONECT      HO2    1 O2  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
END
HET    P2S             40
HETSYN     P2S N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-
HETSYN   2 P2S SULFONIMIDOYL]BUTANOIC ACID
HETNAM     P2S (2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)
HETNAM   2 P2S SULFONIMIDOYL]BUTANOIC ACID
FORMUL      P2S    C9 H19 N2 O8 P1 S1

RESIDUE   P2T     46
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2*  CB' 
CONECT      CB'    4 O2*  CC' 1HB' 2HB' 
CONECT      CC'    4 CB'  CD' 1HC' 2HC' 
CONECT      CD'    4 CC' 1HD' 2HD' 3HD' 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1HD'    1 CD' 
CONECT     2HD'    1 CD' 
CONECT     3HD'    1 CD' 
CONECT     1HC'    1 CC' 
CONECT     2HC'    1 CC' 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HN3    1 N3  
xxCONECT     2HOP    1 O2P 
END
HET    P2T             46
HETNAM     P2T 2'-O-PROPYL THYMIDINE-5-MONOPHOSPHATE
FORMUL      P2T    C13 H21 N2 O9 P1

RESIDUE   P2U     33
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     3 C4   C6   C1* 
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      C1*    4 C5   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O3*    2 C3*  H3T 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    P2U             33
HETNAM     P2U 2'-DEOXY-PSEUDOURIDINE-5'MONOPHOSPHATE
FORMUL      P2U    C9 H13 N2 O8 P1

RESIDUE   P2Y     19
CONECT      NA     31HNA 2HNA  C   
CONECT      C      4 NA  1H   2H    CA  
CONECT      CA     4 C    HA   N    CB  
CONECT      N      3 CA   HN   CD  
CONECT      CD     4 N   1HD  2HD   CG  
CONECT      CG     4 CD  1HG  2HG   CB  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT     1HNA    1 NA  
CONECT     2HNA    1 NA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    P2Y             19
HETNAM     P2Y (2S)-PYRROLIDIN-2-YLMETHYLAMINE
FORMUL      P2Y    C5 H12 N2

RESIDUE   P33     52
CONECT      O22    2 H22  C21 
CONECT      C21    4 O22 1H21 2H21  C20 
CONECT      C20    4 C21 1H20 2H20  O19 
CONECT      O19    2 C20  C18 
CONECT      C18    4 O19 1H18 2H18  C17 
CONECT      C17    4 C18 1H17 2H17  O16 
CONECT      O16    2 C17  C15 
CONECT      C15    4 O16 1H15 2H15  C14 
CONECT      C14    4 C15 1H14 2H14  O13 
CONECT      O13    2 C14  C12 
CONECT      C12    4 O13 1H12 2H12  C11 
CONECT      C11    4 C12 1H11 2H11  O10 
CONECT      O10    2 C11  C9  
CONECT      C9     4 O10 1H9  2H9   C8  
CONECT      C8     4 C9  1H8  2H8   O7  
CONECT      O7     2 C8   C6  
CONECT      C6     4 O7  1H6  2H6   C5  
CONECT      C5     4 C6  1H5  2H5   O4  
CONECT      O4     2 C5   C3  
CONECT      C3     4 O4  1H3  2H3   C2  
CONECT      C2     4 C3  1H2  2H2   O1  
CONECT      O1     2 C2   HO1 
CONECT      H22    1 O22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO1    1 O1  
END
HET    P33             52
HETSYN     P33 HEPTAETHYLENE GLYCOL, PEG330
HETNAM     P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL
FORMUL      P33    C14 H30 O8

RESIDUE   P34     39
CONECT      CAA    4 N   1HAA 2HAA 3HAA 
CONECT      N      3 CAA  CAB  CA  
CONECT      CAB    4 N   1HAB 2HAB 3HAB 
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O    NAM 
CONECT      O      1 C   
CONECT      NAM    3 C    CAP  HAM 
CONECT      CAP    3 NAM  CAG  CAK 
CONECT      CAK    3 CAP  CAU  HAK 
CONECT      CAU    3 CAK  CAT  CAR 
CONECT      CAT    3 CAU  CAI  CAS 
CONECT      CAI    3 CAT  CAF  HAI 
CONECT      CAF    3 CAI  CAE  HAF 
CONECT      CAE    3 CAF  CAH  HAE 
CONECT      CAH    3 CAE  CAS  HAH 
CONECT      CAS    3 CAT  CAH  CAQ 
CONECT      CAQ    3 CAS  NAN  OAD 
CONECT      OAD    1 CAQ 
CONECT      NAN    3 CAQ  CAR  HAN 
CONECT      CAR    3 CAU  NAN  CAJ 
CONECT      CAJ    3 CAR  CAG  HAJ 
CONECT      CAG    3 CAP  CAJ  HAG 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HAM    1 NAM 
CONECT      HAG    1 CAG 
CONECT      HAJ    1 CAJ 
CONECT      HAN    1 NAN 
CONECT      HAH    1 CAH 
CONECT      HAE    1 CAE 
CONECT      HAF    1 CAF 
CONECT      HAI    1 CAI 
CONECT      HAK    1 CAK 
END
HET    P34             39
HETNAM     P34 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-
HETNAM   2 P34 DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE
FORMUL      P34    C17 H17 N3 O2

RESIDUE   P3A    136
CONECT      O43    1 C42 
CONECT      C42    3 O43  C44  O41 
CONECT      C44    4 C42  C45 1H44 2H44 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 C47  C49 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    4 C49  C51 1H50 2H50 
CONECT      C51    4 C50  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  C55 1H54 2H54 
CONECT      C55    4 C54  C56 1H55 2H55 
CONECT      C56    4 C55  C57 1H56 2H56 
CONECT      C57    4 C56  C58 1H57 2H57 
CONECT      C58    4 C57 1H58 2H58 3H58 
CONECT      O41    2 C42  C40 
CONECT      C40    4 O41  C38 1H40 2H40 
CONECT      C38    4 C40  C39  O37  H38 
CONECT      C39    4 C38  O19 1H39 2H39 
CONECT      O19    2 C39  P16 
CONECT      P16    4 O19  O17  O18  O15 
CONECT      O17    1 P16 
CONECT      O18    1 P16 
CONECT      O15    2 P16  C14 
CONECT      C14    4 O15  C6  1H14 2H14 
CONECT      C6     4 C14  O7   C8   H6  
CONECT      O7     2 C6   HO7 
CONECT      C8     4 C6   O9  1H8  2H8  
CONECT      O9     2 C8   P10 
CONECT      P10    4 O9   O12  O13  O11 
CONECT      O12    1 P10 
CONECT      O13    1 P10 
CONECT      O11    2 P10  C1  
CONECT      C1     4 O11  C2  1H1  2H1  
CONECT      C2     4 C1   O3   C4   H2  
CONECT      C4     4 C2   O5  1H4  2H4  
CONECT      O5     2 C4   HO5 
CONECT      O3     2 C2   HO3 
CONECT      O37    2 C38  C21 
CONECT      C21    3 O37  O20  C22 
CONECT      O20    1 C21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     3H58    1 C58 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H6     1 C6  
CONECT      HO7    1 O7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO5    1 O5  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
END
HET    P3A            136
HETNAM     P3A PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL
FORMUL      P3A    C41 H78 O15 P2 2-

RESIDUE   P3F     51
CONECT      O4     2 P1   HO4 
CONECT      P1     4 O4   O1   O2   O3  
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      O1     2 P1   C5  
CONECT      C5     4 O1   C4  1H5  2H5  
CONECT      C4     3 C5   C6   C3  
CONECT      C3     3 C4   N1   H3  
CONECT      N1     2 C3   C2  
CONECT      C2     3 N1   C1   C17 
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C17    3 C2   O9   C6  
CONECT      O9     2 C17  HO9 
CONECT      C6     3 C4   C17  C7  
CONECT      C7     3 C6   N2   H7  
CONECT      N2     2 C7   N3  
CONECT      N3     3 N2   C8   HN3 
CONECT      C8     3 N3   O5   C9  
CONECT      O5     1 C8  
CONECT      C9     4 C8   N4  1H9  2H9  
CONECT      N4     3 C9   C10  HN4 
CONECT      C10    3 N4   O6   C11 
CONECT      O6     1 C10 
CONECT      C11    3 C10  C12  C16 
CONECT      C16    3 C11  C15  C18 
CONECT      C18    4 C16  F2   F1   F3  
CONECT      F2     1 C18 
CONECT      F1     1 C18 
CONECT      F3     1 C18 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C16  C14  H15 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HO9    1 O9  
CONECT      H7     1 C7  
CONECT      HN3    1 N3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN4    1 N4  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HO4    1 O4  
xxCONECT      HO2    1 O2  
CONECT      H3     1 C3  
END
HET    P3F             51
HETNAM     P3F PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-
HETNAM   2 P3F TRIFLUOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}
HETNAM   3 P3F -PYRIDIN-3-YLMETHYL)ESTER
FORMUL      P3F    C18 H18 N4 O7 F3 P1

RESIDUE   P3G     43
CONECT      C5     4 H51  H5   H52  C6  
CONECT      C6     4 C5   H61  H62  O3  
CONECT      O3     2 C6   C7  
CONECT      C7     4 O3   H71  H72  C8  
CONECT      C8     4 C7   H81  H82  O4  
CONECT      O4     2 C8   C9  
CONECT      C9     4 O4   H91  H92  C10 
CONECT      C10    4 C9  1H10 2H10  O5  
CONECT      O5     2 C10  C11 
CONECT      C11    4 O5  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  O6  
CONECT      O6     2 C12  C13 
CONECT      C13    4 O6  1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  O7  
CONECT      O7     2 C14  C15 
CONECT      C15    4 O7  1H15 2H15  C16 
CONECT      C16    4 C15  H16 2H16 1H16 
CONECT      H51    1 C5  
CONECT      H5     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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
END
HET    P3G             43
HETNAM     P3G 3,6,9,12,15-PENTAOXAHEPTADECANE
FORMUL      P3G    C12 H26 O5

RESIDUE   P3M     71
CONECT      P      4 O1P  O2P  O3P  O6A 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O3P    1 P   
CONECT      C5A    4 OA   C4A  C6A  H5A 
CONECT      OA     2 C5A  C1A 
CONECT      C1A    4 OA   O1A  C2A  H1A 
CONECT      O1A    2 C1A  C3B 
CONECT      C2A    4 C1A  O2A  C3A  H2A 
CONECT      O2A    2 C2A 2HOA 
CONECT      C3A    4 C2A  O3A  C4A  H3A 
CONECT      O3A    2 C3A 3HOA 
CONECT      C4A    4 C5A  C3A  O4A  H4A 
CONECT      O4A    2 C4A 4HOA 
CONECT      C6A    4 C5A  O6A 1H6A 2H6A 
CONECT      O6A    2 P    C6A 
CONECT      C5B    4 OB   C4B  C6B  H5B 
CONECT      OB     2 C5B  C1B 
CONECT      C1B    4 OB   O1B  C2B  H1B 
CONECT      O1B    2 C1B  C3C 
CONECT      C2B    4 C1B  O2B  C3B  H2B 
CONECT      O2B    2 C2B 2HOB 
CONECT      C3B    4 O1A  C2B  C4B  H3B 
CONECT      C4B    4 C5B  C3B  O4B  H4B 
CONECT      O4B    2 C4B 4HOB 
CONECT      C6B    4 C5B  O6B 1H6B 2H6B 
CONECT      O6B    2 C6B 6HOB 
CONECT      C5C    4 OC   C4C  C6C  H5C 
CONECT      OC     2 C5C  C1C 
CONECT      C1C    4 OC   O1C  C2C  H1C 
CONECT      O1C    2 C1C 1HOC 
CONECT      C2C    4 C1C  O2C  C3C  H2C 
CONECT      O2C    2 C2C 2HOC 
CONECT      C3C    4 O1B  C2C  C4C  H3C 
CONECT      C4C    4 C5C  C3C  O4C  H4C 
CONECT      O4C    2 C4C 4HOC 
CONECT      C6C    4 C5C  O6C 1H6C 2H6C 
CONECT      O6C    2 C6C 6HOC 
xxCONECT     1HOP    1 O1P 
xxCONECT     2HOP    1 O2P 
CONECT     2HOA    1 O2A 
CONECT     3HOA    1 O3A 
CONECT     4HOA    1 O4A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H5A    1 C5A 
CONECT      H4A    1 C4A 
CONECT      H3A    1 C3A 
CONECT      H2A    1 C2A 
CONECT      H1A    1 C1A 
CONECT     2HOB    1 O2B 
CONECT     4HOB    1 O4B 
CONECT     6HOB    1 O6B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H5B    1 C5B 
CONECT      H4B    1 C4B 
CONECT      H3B    1 C3B 
CONECT      H2B    1 C2B 
CONECT      H1B    1 C1B 
CONECT     1HOC    1 O1C 
CONECT     2HOC    1 O2C 
CONECT     4HOC    1 O4C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT      H5C    1 C5C 
CONECT      H4C    1 C4C 
CONECT      H3C    1 C3C 
CONECT      H2C    1 C2C 
CONECT      H1C    1 C1C 
CONECT     6HOC    1 O6C 
END
HET    P3M             71
HETNAM     P3M 1-3 SUGAR RING OF PENTAMANNOSYL 6-PHOSPHATE
FORMUL      P3M    C18 H33 O19 P1

RESIDUE   P3P     28
CONECT      OTP    2 HTP  CP  
CONECT      CP     3 OTP  OP   CAP 
CONECT      OP     1 CP  
CONECT      CAP    4 CP   HAP  NP   CBP 
CONECT      NP     3 CAP 1HNP 2HNP 
CONECT      CBP    4 CAP 1HBP 2HBP  CGP 
CONECT      CGP    4 CBP 1HGP 2HGP  PDP 
CONECT      PDP    4 CGP  OEA  OEB  CEP 
CONECT      OEA    1 PDP 
CONECT      CEP    4 PDP 1HEP 2HEP 3HEP 
CONECT      OEB    2 PDP  P12 
CONECT      P12    4 OEB  O15  O13  O14 
CONECT      O15    1 P12 
CONECT      O13    2 P12  H13 
CONECT      O14    2 P12  H14 
CONECT      HTP    1 OTP 
CONECT      HAP    1 CAP 
CONECT     1HNP    1 NP  
CONECT     2HNP    1 NP  
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     1HGP    1 CGP 
CONECT     2HGP    1 CGP 
xxCONECT      H13    1 O13 
xxCONECT      H14    1 O14 
CONECT     1HEP    1 CEP 
CONECT     2HEP    1 CEP 
CONECT     3HEP    1 CEP 
END
HET    P3P             28
HETSYN     P3P PHOSPHINOTHRICIN PHOSPHATE
HETNAM     P3P (2S)-2-AMINO-4-[METHYL(PHOSPHONOOXY)PHOSPHORYL]
HETNAM   2 P3P BUTANOIC ACID
FORMUL      P3P    C5 H13 N1 O7 P2

RESIDUE   P3S     28
CONECT      O3A    2 PA  3HO  
CONECT      PA     4 O3A  O1A  O2A  NE  
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HO  
CONECT      NE     2 PA   SD  
CONECT      SD     4 NE   OE   CE   CG  
CONECT      OE     1 SD  
CONECT      CE     4 SD  1HEC 2HEC 3HEC 
CONECT      CG     4 SD   CB  1HGC 2HGC 
CONECT      CB     4 CG   CA  1HBC 2HBC 
CONECT      CA     4 CB   N    C    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   OT   O   
CONECT      OT     2 C    HT  
CONECT      O      1 C   
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT     3HEC    1 CE  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HT     1 OT  
xxCONECT     2HO     1 O2A 
xxCONECT     3HO     1 O3A 
END
HET    P3S             28
HETNAM     P3S L-METHIONINE-S-SULFOXIMINE PHOSPHATE
FORMUL      P3S    C5 H13 N2 O6 P1 S1

RESIDUE   P4C     50
CONECT      O1     2 C2   HO1 
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   O4  1H3  2H3  
CONECT      O4     2 C3   C5  
CONECT      C5     4 O4   C6  1H5  2H5  
CONECT      C6     4 C5   O7  1H6  2H6  
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C9  1H8  2H8  
CONECT      C9     4 C8   O10 1H9  2H9  
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10  C12 1H11 2H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      O13    2 C12  C14 
CONECT      C14    4 O13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      O19    2 C18  C20 
CONECT      C20    4 O19  C21 1H20 2H20 
CONECT      C21    3 C20  O22  H21 
CONECT      O22    1 C21 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
END
HET    P4C             50
HETSYN     P4C POLYETHYLENE 400
HETNAM     P4C O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL
FORMUL      P4C    C14 H28 O8

RESIDUE   P4G     29
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C7     4 C8   O4  1H7  2H7  
CONECT      O4     2 C7   C6  
CONECT      C6     4 O4   C5  1H6  2H6  
CONECT      C5     4 C6   O3  1H5  2H5  
CONECT      O3     2 C5   C4  
CONECT      C4     4 O3   C3  1H4  2H4  
CONECT      C3     4 C4   O2  1H3  2H3  
CONECT      O2     2 C3   C2  
CONECT      C2     4 O2   C1  1H2  2H2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    P4G             29
HETNAM     P4G 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE
FORMUL      P4G    C8 H18 O3

RESIDUE   P4O     42
CONECT      C19    3 C20  C18  H19 
CONECT      C20    3 C19  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  N16 
CONECT      N16    2 C21  C17 
CONECT      C17    3 N16  C18  H17 
CONECT      C18    3 C19  C17  C14 
CONECT      C14    3 C18  C13  N15 
CONECT      C13    3 C14  C12  H13 
CONECT      N15    2 C14  C10 
CONECT      C10    3 N15  C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C13  C11  C2  
CONECT      C2     3 C12  C3   N1  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C6   C5  
CONECT      C6     3 C4   O26  N7  
CONECT      O26    1 C6  
CONECT      N7     3 C6   C8   H7  
CONECT      C8     4 N7  2H8C  C9  1H8C 
CONECT      C9     4 C8  1H9C 2H9C  C5  
CONECT      C5     3 C4   C9   N1  
CONECT      N1     3 C2   C5   H1  
CONECT      H19    1 C19 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H17    1 C17 
CONECT      H13    1 C13 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H3     1 C3  
CONECT      H1     1 N1  
CONECT      H7     1 N7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
END
HET    P4O             42
HETNAM     P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-
HETNAM   2 P4O PYRROLO[3,2-C]PYRIDIN-4-ONE
FORMUL      P4O    C21 H16 N4 O1

RESIDUE   P4P     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    P4P             45
HETNAM     P4P TETRAPHENYLPHOSPHONIUM
FORMUL      P4P    C24 H20 P1 1+

RESIDUE   P5A     51
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      C      3 O    CA   N3S 
CONECT      O      1 C   
CONECT      N      3 CD   CA   HT1 
CONECT      CD     4 CG   N   1HD  2HD  
CONECT      CA     4 CB   C    N    HA  
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* 1H1* 2H1* 
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  1H6  2H6  
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* 2HO* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H1*    1 C5* 
CONECT     2H1*    1 C5* 
CONECT      H3S    1 N3S 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HT1    1 N   
END
HET    P5A             51
HETNAM     P5A '5'-O-(N-(L-PROLYL)-SULFAMOYL)ADENOSINE
FORMUL      P5A    C15 H21 N7 O7 S1

RESIDUE   P5B     72
CONECT      C14    3 C5   O1   N5  
CONECT      O1     1 C14 
CONECT      N5     3 C14  C15  HN5 
CONECT      C15    4 N5   C18  C20  H15 
CONECT      C18    4 C15  C19 1H18 2H18 
CONECT      C19    4 C18  C2  1H19 2H19 
CONECT      C20    3 C15  O5   N6  
CONECT      O5     1 C20 
CONECT      N6     3 C20  C21  HN6 
CONECT      C21    4 N6   C25 1H21 2H21 
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  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      C1     4 C5   C12 1H1  2H1  
CONECT      N4     3 S1   C5   HN4 
CONECT      C5     4 C14  C1   N4   H5  
CONECT      S1     4 N4   C9   O4   O3  
CONECT      O4     1 S1  
CONECT      O3     1 S1  
CONECT      C9     4 S1   C8  1H9  2H9  
CONECT      C8     4 C9  1H8  2H8  3H8  
CONECT      N2     3 C26 1HN2 2HN2 
CONECT      C10    3 C7   C6   H10 
CONECT      C7     3 C10  C3   H7  
CONECT      C3     3 C7   N7   C4  
CONECT      C4     3 C3   C11  C12 
CONECT      C11    3 C4   C6   H11 
CONECT      C6     3 C10  C11  H6  
CONECT      N7     3 C3   C13  HN7 
CONECT      C13    3 N7   C12  H13 
CONECT      C12    3 C1   C4   C13 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H13    1 C13 
CONECT      HN7    1 N7  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H6     1 C6  
CONECT      H11    1 C11 
CONECT      HN5    1 N5  
CONECT      H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN6    1 N6  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    P5B             72
HETSYN     P5B 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-
HETSYN   2 P5B PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-
HETSYN   3 P5B CARBAMIM IDOYL-BENZYLAMIDE)
HETNAM     P5B N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)
HETNAM   2 P5B METHYL]BENZYL}GLUTAMAMIDE
FORMUL      P5B    C26 H33 N7 O5 S1

RESIDUE   P5P     35
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   H6  
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'  O2'  H2' 
CONECT      O2'    2 C2' 'HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  P   
CONECT      P      4 O5'  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    P5P             35
HETNAM     P5P PURINE RIBOSIDE-5'-MONOPHOSPHATE
FORMUL      P5P    C10 H13 N4 O7 P1

RESIDUE   P6C     28
CONECT      N17    3 C16 1H17 2H17 
CONECT      C16    3 N17  N15  N7  
CONECT      N15    2 C16  C14 
CONECT      C14    3 N15  C9   N13 
CONECT      C9     3 C14  N10  C8  
CONECT      N10    2 C9   C11 
CONECT      C8     3 C9   N7   C5  
CONECT      N7     2 C16  C8  
CONECT      C5     4 C8   C6   C4   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C4     4 C5  1H4  2H4  3H4  
CONECT      N13    2 C14  C12 
CONECT      C12    3 N13  C11  H12 
CONECT      C11    3 N10  C12  C1  
CONECT      C1     3 C11  O2   O3  
CONECT      O2     2 C1   H2  
CONECT      O3     1 C1  
xxCONECT      H2     1 O2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H12    1 C12 
CONECT     1H17    1 N17 
CONECT     2H17    1 N17 
END
HET    P6C             28
HETNAM     P6C 2-AMINO-4-ISOPROPYL-PTERIDINE-6-CARBOXYLIC ACID
FORMUL      P6C    C10 H11 N5 O2

RESIDUE   P6G     45
CONECT      O1     2 C2   H1  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   O4  1H3  2H3  
CONECT      O4     2 C3   C5  
CONECT      C5     4 O4   C6  1H5  2H5  
CONECT      C6     4 C5   O7  1H6  2H6  
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C9  1H8  2H8  
CONECT      C9     4 C8   O10 1H9  2H9  
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10  C12 1H11 2H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      O13    2 C12  C14 
CONECT      C14    4 O13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      O19    2 C18  H19 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 O19 
CONECT      H1     1 O1  
END
HET    P6G             45
HETSYN     P6G POLYETHYLENE GLYCOL PEG400
HETNAM     P6G HEXAETHYLENE GLYCOL
FORMUL      P6G    C12 H26 O7

RESIDUE   P6L    126
CONECT      C1     4 C2  1H1  2H1   O12 
CONECT      C2     4 C1   C50  H2   O3  
CONECT      O3     2 C2   HO3 
CONECT      O4     2 C5   C14 
CONECT      C5     4 O4   C7   H5   C6  
CONECT      C6     4 C5  1H6  2H6   O8  
CONECT      C7     4 C5   O9  1H7  2H7  
CONECT      O8     2 C6   C16 
CONECT      O9     2 C7   P11 
CONECT      O10    1 P11 
CONECT      P11    4 O9   O10  O12  O13 
CONECT      O12    2 C1   P11 
CONECT      O13    2 P11  H13 
CONECT      C14    3 O4   O15  C18 
CONECT      O15    1 C14 
CONECT      C16    3 O8   O17  C27 
CONECT      O17    1 C16 
CONECT      C18    4 C14 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C37 
CONECT      C27    4 C16 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    3 C32  H33  C34 
CONECT      C34    3 C33  H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C38 
CONECT      C37    4 C26 1H37 2H37  C45 
CONECT      C38    4 C36 1H38 2H38  C39 
CONECT      C39    4 C38 1H39 2H39  C40 
CONECT      C40    4 C39 1H40 2H40  C41 
CONECT      C41    4 C40 1H41 2H41  C42 
CONECT      C42    4 C41 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43  C44 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      C45    4 C37 1H45 2H45  C46 
CONECT      C46    4 C45 1H46 2H46  C47 
CONECT      C47    4 C46 1H47 2H47  C48 
CONECT      C48    4 C47 1H48 2H48  C49 
CONECT      C49    4 C48 1H49 2H49 3H49 
CONECT      C50    4 C2   O51 1H50 2H50 
CONECT      O51    2 C50  H51 
CONECT      H51    1 O51 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      H13    1 O13 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H5     1 C5  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
END
HET    P6L            126
HETNAM     P6L (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)
HETNAM   2 P6L PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)
HETNAM   3 P6L -OCTADEC-8-ENOATE
FORMUL      P6L    C40 H75 O10 P1

RESIDUE   P90     67
CONECT      C1     4 C32  C12  C51  N61 
CONECT      C32    4 C1   C33 1H32 2H32 
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  P40  F38  F39 
CONECT      F38    1 C37 
CONECT      F39    1 C37 
CONECT      P40    4 C37  O41  O42  O43 
CONECT      O41    2 P40  H41 
CONECT      O42    1 P40 
CONECT      O43    2 P40  H43 
CONECT      N61    3 C1   N62  C7B 
CONECT      N62    2 N61  N63 
CONECT      N63    2 N62  C7A 
CONECT      C7A    3 N63  C8A  C7B 
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      C51    3 C1   N53  S52 
CONECT      S52    2 C51  C55 
CONECT      N53    2 C51  C54 
CONECT      C54    3 N53  C59  C55 
CONECT      C55    3 S52  C54  C56 
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      C12    4 C1   C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C1B  C1A 
CONECT      C1A    3 C15  C2A  H1A 
CONECT      C1B    3 C15  C2B  H1B 
CONECT      C2A    3 C1A  C16  H2A 
CONECT      C2B    3 C1B  C16  H2B 
CONECT      C16    3 C2A  C2B  H16 
xxCONECT      H41    1 O41 
xxCONECT      H43    1 O43 
CONECT      H5A    1 C5A 
CONECT      H4A    1 C4A 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H16    1 C16 
CONECT      H2A    1 C2A 
CONECT      H1A    1 C1A 
CONECT      H59    1 C59 
CONECT      H58    1 C58 
CONECT      H57    1 C57 
CONECT      H56    1 C56 
CONECT      H8A    1 C8A 
CONECT      H9A    1 C9A 
CONECT      H9B    1 C9B 
CONECT      H8B    1 C8B 
END
HET    P90             67
HETNAM     P90 {4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-
HETNAM   2 P90 BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}
HETNAM   3 P90 (DIFLUORO)METHYLPHOSPHONIC ACID
FORMUL      P90    C31 H25 N4 O3 F2 P1 S1

RESIDUE   PA1     25
CONECT      C1     4 C2   O1   O5   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   N2   H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    PA1             25
HETNAM     PA1 PAROMOMYCIN (RING 1)
FORMUL      PA1    C6 H13 N1 O5

RESIDUE   PA2     24
CONECT      C1     4 C2   C6   N1   H1  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   N5   H5  
CONECT      N5     3 C5  1HN5 2HN5 
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      H1     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    PA2             24
HETNAM     PA2 PAROMOMYCIN (RING 2)
FORMUL      PA2    C6 H14 N2 O2

RESIDUE   PA3     18
CONECT      C1     4 C2   O4  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C1   C4  
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      O5     2 C5   HO5 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO5    1 O5  
END
HET    PA3             18
HETNAM     PA3 PAROMOMYCIN (RING 3)
FORMUL      PA3    C5 H10 O3

RESIDUE   PA4     26
CONECT      C1     4 C2   C5   O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   N3   H3  
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      C4     4 C3   O4   O5   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C1   C6   O5   H5  
CONECT      O5     2 C4   C5  
CONECT      C6     4 C5   N6  1H6  2H6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    PA4             26
HETNAM     PA4 PAROMOMYCIN (RING 4)
FORMUL      PA4    C6 H14 N2 O4

RESIDUE   PA5     26
CONECT      O1A    1 C1  
CONECT      C1     3 O1A  O1   C2  
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   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H51    1 C5  
CONECT      H52    1 C5  
CONECT      HO4    1 O4  
CONECT      HC4    1 C4  
CONECT      HO3    1 O3  
CONECT      HC3    1 C3  
CONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT      HO1    1 O1  
END
HET    PA5             26
HETNAM     PA5 5-PHOSPHOARABINONIC ACID
FORMUL      PA5    C5 H11 O9 P1

RESIDUE   PA6     35
CONECT      O32    1 C31 
CONECT      C31    3 O32  O31  C32 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      O31    2 C31  C3  
CONECT      C3     4 O31  C2  1H3  2H3  
CONECT      C2     4 C3   O21  C1   H2  
CONECT      O21    2 C2   C21 
CONECT      C21    3 O21  O22  H21 
CONECT      O22    1 C21 
CONECT      C1     4 C2   O11 1H1  2H1  
CONECT      O11    2 C1   P   
CONECT      P      4 O11  O14  O13  O12 
CONECT      O13    2 P   HO13 
CONECT      O14    1 P   
CONECT      O12    2 P   HO12 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      H21    1 C21 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     HO12    1 O12 
CONECT     HO13    1 O13 
END
HET    PA6             35
HETSYN     PA6 PHOSPHATIDIC ACID
HETNAM     PA6 (R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE
FORMUL      PA6    C9 H17 O8 P1

RESIDUE   PA7     41
CONECT      C5*    3 N5*  O5*  C4* 
CONECT      O5*    1 C5* 
CONECT      N5*    3 C5*  C51  H5* 
CONECT      C51    4 N5*  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    4 C52 1H53 2H53 3H53 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  H1  
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      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H5*    1 N5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT      H3     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    PA7             41
HETNAM     PA7 N-PROPYL CARBOXYAMIDO ADENOSINE
FORMUL      PA7    C13 H18 N6 O4

RESIDUE   PA8     64
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O3     2 P1   H1  
CONECT      O4     2 P1   C1  
CONECT      C1     4 O4   H2   H3   C2  
CONECT      C2     4 C1   H4   O7   C3  
CONECT      C3     4 C2   H5   H6   O5  
CONECT      O5     2 C3   C4  
CONECT      C4     3 O5   O6   C5  
CONECT      O6     1 C4  
CONECT      C5     4 C4   H7   H8   C6  
CONECT      C6     4 C5   H9   H10  C7  
CONECT      C7     4 C6   H11  H12  C8  
CONECT      C8     4 C7   H13  H14  C9  
CONECT      C9     4 C8   H15  H16  C10 
CONECT      C10    4 C9   H17  H18  C11 
CONECT      C11    4 C10  H19  H20  H21 
CONECT      O7     2 C2   C12 
CONECT      C12    3 O7   O8   C13 
CONECT      O8     1 C12 
CONECT      C13    4 C12  H22  H23  C14 
CONECT      C14    4 C13  H24  H25  C15 
CONECT      C15    4 C14  H26  H27  C16 
CONECT      C16    4 C15  H28  H29  C17 
CONECT      C17    4 C16  H30  H31  C18 
CONECT      C18    4 C17  H32  H33  C19 
CONECT      C19    4 C18  H34  H35  H36 
xxCONECT      H1     1 O3  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
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 C19 
CONECT      H35    1 C19 
CONECT      H36    1 C19 
CONECT      H5     1 C3  
CONECT      H6     1 C3  
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 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 C11 
END
HET    PA8             64
HETNAM     PA8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PA8    C19 H36 O8 P1

RESIDUE   PAA     21
CONECT      CM     4 N1  1HM  2HM  3HM  
CONECT      N1     3 CM   C2   C6  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C2' 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C2'    4 C4   C1' 1H2' 2H2' 
CONECT      C1'    3 C2'  O1'  O2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1'  HO2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      HO2    1 O2' 
END
HET    PAA             21
HETNAM     PAA (N-METHYLPYRIDYL)ACETIC ACID
FORMUL      PAA    C8 H10 N1 O2 1+

RESIDUE   PAB     17
CONECT      C1'    3 C1   O1'  O2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1' 'HO2 
CONECT      C1     3 C1'  C6   C2  
CONECT      C2     3 C1   C3   H2  
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  1HN4 2HN4 
CONECT     'HO2    1 O2' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    PAB             17
HETNAM     PAB 4-AMINOBENZOIC ACID
FORMUL      PAB    C7 H7 N1 O2

RESIDUE   PAC     18
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C1' 1H2  2H2  
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      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
xxCONECT      HO2    1 O2  
END
HET    PAC             18
HETNAM     PAC 2-PHENYLACETIC ACID
FORMUL      PAC    C8 H8 O2

RESIDUE   PAD     71
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NC1  NH1* 
CONECT     NC1     3NC1* NN2  NC6  
CONECT     NN2     3NC1  NC3  NH2  
CONECT     NC3     3NN2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NC1  NC5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NN2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
END
HET    PAD             71
HETSYN     PAD CPAD
HETNAM     PAD 5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE
FORMUL      PAD    C21 H27 N7 O14 P2

RESIDUE   PAE     13
CONECT      P      4 O1P  O2P  O3P  C1P 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O3P    1 P   
CONECT      C1P    4 P    C1  1H1  2H1  
CONECT      C1     3 C1P  O1   O2  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
xxCONECT      HO1    1 O1  
xxCONECT     1HOP    1 O1P 
xxCONECT     2HOP    1 O2P 
CONECT     1H1     1 C1P 
CONECT     2H1     1 C1P 
END
HET    PAE             13
HETNAM     PAE PHOSPHONOACETIC ACID
FORMUL      PAE    C2 H5 O5 P1

RESIDUE   PAF     21
CONECT      O1     1 C1  
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     4 C1   O3   C3  1H2  
CONECT      O3     2 C2  1HO3 
CONECT      C3     4 C2   C4   C5   C6  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3  1H5  2H5  3H5  
CONECT      C6     4 C3   O4  1H6  2H6  
CONECT      O4     2 C6  1HO4 
CONECT     1HO3    1 O3  
CONECT     1H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HO4    1 O4  
END
HET    PAF             21
HETSYN     PAF 2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE
HETNAM     PAF PANTOATE
FORMUL      PAF    C6 H11 O4 1-

RESIDUE   PAG     18
CONECT      C1     3 C2   O1   O2' 
CONECT      O1     1 C1  
CONECT      O2'    2 C1   HO2 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O2     2 C2   P   
CONECT      O3     2 C3   HO3 
CONECT      P      4 O2   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT      HO2    1 O2' 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PAG             18
HETNAM     PAG 2-PHOSPHO-D-GLYCERIC ACID
FORMUL      PAG    C3 H7 O7 P1

RESIDUE   PAH     15
CONECT      C1     4 C2   P   1H1  2H1  
CONECT      C2     3 C1   N3   O2  
CONECT      N3     3 C2   O3   HN3 
CONECT      O3     2 N3   HO3 
CONECT      O2     1 C2  
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      P      4 C1   O1P  O2P  O3P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN3    1 N3  
CONECT      HO3    1 O3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PAH             15
HETNAM     PAH PHOSPHONOACETOHYDROXAMIC ACID
FORMUL      PAH    C2 H6 N1 O5 P1

RESIDUE   PAI     48
CONECT      P1     4 O1P  O2P  O3P  O4P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  HO2P 
CONECT      O3P    3 P1   C6  HO3P 
CONECT      O4P    1 P1  
CONECT      C6     4 O3P  C5  1HC6 2HC6 
CONECT      C5     4 C6   O1   C4   HC5 
CONECT      O1     2 C5   HO1 
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 C2   N1  1HC1 2HC1 
CONECT      N1     3 C1   C7   C9  
CONECT      C7     4 N1   C8  1HC7 2HC7 
CONECT      C8     4 C7   O5   O6   HC8 
CONECT      O5     2 C8   HO5 
CONECT      O6     2 C8   HO6 
CONECT      C9     4 N1   P2  1HC9 2HC9 
CONECT      P2     4 C9   O5P  O6P  O7P 
CONECT      O5P    1 P2  
CONECT      O6P    2 P2  HO6P 
CONECT      O7P    2 P2  HO7P 
CONECT     HO2P    1 O2P 
CONECT     HO3P    1 O3P 
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HO1    1 O1  
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     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     HO6P    1 O6P 
CONECT     HO7P    1 O7P 
END
HET    PAI             48
HETNAM     PAI {[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-
HETNAM   2 PAI PHOSPHONOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID
FORMUL      PAI    C9 H23 N1 O13 P2

RESIDUE   PAJ     56
CONECT      P      4 O1P  O2P  O5*  O12 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O11    1 C11 
CONECT      C11    3 O11  O12  C12 
CONECT      O12    2 P    C11 
CONECT      C12    4 C11  O13  C13  H12 
CONECT      O13    2 C12  H13 
CONECT      C13    4 C12  C14  C15  C16 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    4 C13  O14 1H16 2H16 
CONECT      O14    2 C16  H14 
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
CONECT      H13    1 O13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H14    1 O14 
CONECT      H12    1 C12 
END
HET    PAJ             56
HETNAM     PAJ PANTOYL ADENYLATE
FORMUL      PAJ    C16 H24 N5 O10 P1

RESIDUE   PAK     32
CONECT      N      3 C7   H1   C   
CONECT      C      3 N    O    C1  
CONECT      O      1 C   
CONECT      C1     4 C    H6   H7   C2  
CONECT      C2     3 C1   C3   C5  
CONECT      C3     3 C2   C16  C4  
CONECT      C4     3 C3   C12  N1  
CONECT      N1     3 C4   H2   C5  
CONECT      C5     3 C2   N1   C6  
CONECT      C6     3 C5   C11  C7  
CONECT      C7     3 N    C6   C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C6   C10  H11 
CONECT      C12    3 C4   C13  H3  
CONECT      C13    3 C12  C14  H4  
CONECT      C14    3 C13  C16  C15 
CONECT      C15    2 C14  N2  
CONECT      N2     1 C15 
CONECT      C16    3 C3   C14  H5  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H8     1 C8  
CONECT      H1     1 N   
CONECT      H6     1 C1  
CONECT      H7     1 C1  
CONECT      H5     1 C16 
CONECT      H4     1 C13 
CONECT      H3     1 C12 
CONECT      H2     1 N1  
END
HET    PAK             32
HETNAM     PAK 9-CYANO PAULLONE
FORMUL      PAK    C17 H11 N3 O1

RESIDUE   PAL     26
CONECT      P      4 O1P  O2P  O3P  C1P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C1P    4 P    C1  1H1P 2H1P 
CONECT      C1     3 C1P  O1   N2  
CONECT      O1     1 C1  
CONECT      N2     3 C1   C2   HN2 
CONECT      C2     4 N2   C4   C3   H2  
CONECT      C4     3 C2   O2   O3  
CONECT      O2     1 C4  
CONECT      O3     2 C4   HO3 
CONECT      C3     4 C2   C5  1H3  2H3  
CONECT      C5     3 C3   O4   O5  
CONECT      O4     1 C5  
CONECT      O5     2 C5   HO5 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
xxCONECT      HO3    1 O3  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT      HO5    1 O5  
END
HET    PAL             26
HETNAM     PAL N-(PHOSPHONACETYL)-L-ASPARTIC ACID
FORMUL      PAL    C6 H10 N1 O8 P1

RESIDUE   PAM     48
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
xxCONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    PAM             48
HETNAM     PAM PALMITOLEIC ACID
FORMUL      PAM    C16 H30 O2

RESIDUE   PAN     28
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   O5  1H5  2H5  
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    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C1     3 C2   O1   N   
CONECT      O1     1 C1  
CONECT      N      3 C1   ON1  HN  
CONECT      ON1    2 N    HO1 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5     1 C5  
CONECT     2H5     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      HN     1 N   
CONECT      HO1    1 ON1 
END
HET    PAN             28
HETNAM     PAN 5-PHOSPHO-D-ARABINOHYDROXAMIC ACID
FORMUL      PAN    C5 H12 N1 O9 P1

RESIDUE   PAO     31
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   C1   HNE 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      C1     3 NE   C1P  O1  
CONECT      O1     1 C1  
CONECT      C1P    4 C1   P   1HP  2HP  
CONECT      P      4 C1P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
xxCONECT      HXT    1 OXT 
CONECT     1HP     1 C1P 
CONECT     2HP     1 C1P 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PAO             31
HETNAM     PAO N-(PHOSPHONOACETYL)-L-ORNITHINE
FORMUL      PAO    C7 H15 N2 O6 P1

RESIDUE   PAP     47
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  P   
CONECT      P      4 O3*  O1   O2   O3  
CONECT      O1     1 P   
CONECT      O2     2 P    HO2 
CONECT      O3     2 P    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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    PAP             47
HETNAM     PAP 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE
FORMUL      PAP    C10 H16 N5 O13 P3

RESIDUE   PAQ     38
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    3 CG   CE1  O2  
CONECT      O2     1 CD1 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CE2    3 CD2  CZ   N1  
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   HOH 
CONECT      N1     3 CE2  N2   HN1 
CONECT      N2     3 N1   C1   HN2 
CONECT      C1     3 N2   C2   N3  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N3   H5  
CONECT      N3     2 C1   C5  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HOH    1 OH  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
xxCONECT      HXT    1 OXT 
END
HET    PAQ             38
HETNAM     PAQ 2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDINE)PHENYLALANINE
FORMUL      PAQ    C14 H16 N4 O4

RESIDUE   PAR     87
CONECT      C11    4 O11  C21  O51  H11 
CONECT      O11    2 C11  C42 
CONECT      C21    4 C11  N21  C31  H21 
CONECT      N21    3 C21 1HN2 2HN2 
CONECT      C31    4 C21  O31  C41  H31 
CONECT      O31    2 C31 1HO3 
CONECT      C41    4 C31  O41  C51  H41 
CONECT      O41    2 C41 1HO4 
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  O61 1H61 2H61 
CONECT      O61    2 C61 1HO6 
CONECT      C12    4 N12  C22  C62  H12 
CONECT      N12    3 C12 1H12 2H12 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C32    4 C22  N32  C42  H32 
CONECT      N32    3 C32 1H32 2H32 
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 2HO6 
CONECT      C13    4 O52  C23  O43  H13 
CONECT      C23    4 C13  O23  C33  H23 
CONECT      O23    2 C23 3HO2 
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 C43  O53 1H53 2H53 
CONECT      O53    2 C53 3HO5 
CONECT      C14    4 O33  C24  O54  H14 
CONECT      C24    4 C14  N24  C34  H24 
CONECT      N24    3 C24 1H24 2H24 
CONECT      C34    4 C24  O34  C44  H34 
CONECT      O34    2 C34 4HO3 
CONECT      C44    4 C34  O44  C54  H44 
CONECT      O44    2 C44 4HO4 
CONECT      C54    4 C44  O54  C64  H54 
CONECT      O54    2 C14  C54 
CONECT      C64    4 C54  N64 1H64 2H64 
CONECT      N64    3 C64 1HN6 2HN6 
CONECT      H11    1 C11 
CONECT      H21    1 C21 
CONECT     1HN2    1 N21 
CONECT     2HN2    1 N21 
CONECT      H31    1 C31 
CONECT      H41    1 C41 
CONECT      H51    1 C51 
CONECT     1HO3    1 O31 
CONECT     1HO4    1 O41 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1HO6    1 O61 
CONECT      H12    1 C12 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H32    1 C32 
CONECT     1H32    1 N32 
CONECT     2H32    1 N32 
CONECT      H42    1 C42 
CONECT      H52    1 C52 
CONECT      H62    1 C62 
CONECT     2HO6    1 O62 
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT     3HO2    1 O23 
CONECT      H33    1 C33 
CONECT      H43    1 C43 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3HO5    1 O53 
CONECT      H14    1 C14 
CONECT      H24    1 C24 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT      H34    1 C34 
CONECT     4HO3    1 O34 
CONECT      H44    1 C44 
CONECT     4HO4    1 O44 
CONECT      H54    1 C54 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1HN6    1 N64 
CONECT     2HN6    1 N64 
END
HET    PAR             87
HETSYN     PAR PAROMOMYCIN I, AMMINOSIDIN, CATENULIN, CRESTOMYCIN,
HETSYN   2 PAR MONOMYCIN A, NEOMYCIN E
HETNAM     PAR PAROMOMYCIN
FORMUL      PAR    C23 H45 N5 O14

RESIDUE   PAS     21
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  O4  
CONECT      OD1    1 CG  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O1     2 P1  1HO  
CONECT      O2     2 P1  2HO  
CONECT      O3     1 P1  
CONECT      O4     2 CG   P1  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT     1HO     1 O1  
xxCONECT     2HO     1 O2  
END
HET    PAS             21
HETSYN     PAS PHOSPHORYLATED ASPARTATE
HETNAM     PAS 2-AMINO-4-OXO-4-PHOSPHONOOXY-BUTYRIC ACID
FORMUL      PAS    C4 H8 N1 O7 P1

RESIDUE   PAT     32
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   P   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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  HZ2 
CONECT      CZ3    3 CE3  CH2  HZ3 
CONECT      CH2    3 CZ2  CZ3  HH2 
CONECT      OXT    2 C    HXT 
CONECT      P      4 CA   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HE3    1 CE3 
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
CONECT      HH2    1 CH2 
xxCONECT      HXT    1 OXT 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PAT             32
HETNAM     PAT ALPHA-PHOSPHONO-TRYPTOPHAN
FORMUL      PAT    C11 H13 N2 O5 P1

RESIDUE   PAU     32
CONECT      O2     2 C2   HO  
CONECT      C1     4 C5   C3   C4   C2  
CONECT      C2     4 O2   C1  1H2  2H2  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      C4     4 C1  1H4  2H4  3H4  
CONECT      C5     4 C1   C6   H5   O5* 
CONECT      O5*    2 C5   H5* 
CONECT      C6     3 C5   N    O6* 
CONECT      O6*    1 C6  
CONECT      N      3 C6   C8   H   
CONECT      C8     4 N    C9  1H8  2H8  
CONECT      C9     4 C8   C   1H9  2H9  
CONECT      C      3 C9   OXT  O   
CONECT      OXT    2 C    HXT 
CONECT      O      1 C   
xxCONECT      HXT    1 OXT 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H      1 N   
CONECT      H5     1 C5  
CONECT      H5*    1 O5* 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO     1 O2  
END
HET    PAU             32
HETSYN     PAU N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-
HETSYN   2 PAU ALANINE
HETNAM     PAU PANTOTHENOIC ACID
FORMUL      PAU    C9 H17 N1 O5

RESIDUE   PAV     20
CONECT      O3     2 C4   HO3 
CONECT      C4     4 O3   C11  O5   C8  
CONECT      C11    4 C4  1H11 2H11 3H11 
CONECT      O5     2 C4   C6  
CONECT      C6     4 O5   C7  1H6  2H6  
CONECT      C7     4 C6   O12  C8   H7  
CONECT      O12    2 C7   H12 
CONECT      C8     4 C4   C7   O1   O13 
CONECT      O1     2 C8   HO1 
CONECT      O13    2 C8   H13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HO3    1 O3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H12    1 O12 
CONECT      HO1    1 O1  
CONECT      H13    1 O13 
END
HET    PAV             20
HETNAM     PAV (2R,4S)-2-METHYL-2,3,3,4-TETRAHYDROXYTETRAHYDROFURAN
FORMUL      PAV    C5 H10 O5

RESIDUE   PAX     76
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      PB     4 O3   O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3A    2 PA   PB  
CONECT      PG     4 O3*  O1G  O2G  O3G 
CONECT      O1G    2 PG   H1G 
CONECT      O2G    1 PG  
CONECT      O3G    1 PG  
CONECT      N9A    3 C1*  C8A  C4A 
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  C5A  N6A 
CONECT      N6A    3 C6A 1H6A 2H6A 
CONECT      C5A    3 C4A  C6A  N7A 
CONECT      N7A    2 C5A  C8A 
CONECT      C8A    3 N9A  N7A  H8A 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9A  O4*  C2*  H1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2*  H2  
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 PG   C3* 
CONECT      O5     2 C5   PD  
CONECT      C5     4 O5   C4  1H5  2H5  
CONECT      C4     4 C5   C3   O4   H4  
CONECT      O4     2 C4   C1  
CONECT      C1     4 O4   N1T  C2   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C4   C2   O3   H3  
CONECT      O3     2 PB   C3  
CONECT      PD     4 O5   O1D  O2D  O3D 
CONECT      O1D    1 PD  
CONECT      O2D    2 PD   H2D 
CONECT      O3D    1 PD  
CONECT      N1T    3 C1   C6T  C2T 
CONECT      C6T    3 N1T  C5T  H6T 
CONECT      C2T    3 N1T  O2T  N3T 
CONECT      O2T    1 C2T 
CONECT      N3T    3 C2T  C4T  H3T 
CONECT      C4T    3 N3T  C5T  O4T 
CONECT      O4T    1 C4T 
CONECT      C5T    3 C6T  C4T  CM5 
CONECT      CM5    4 C5T 1HM5 2HM5 3HM5 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
CONECT      H6T    1 C6T 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H2     1 O2* 
CONECT      H3*    1 C3* 
xxCONECT      H1G    1 O1G 
CONECT      H8A    1 C8A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      H2D    1 O2D 
CONECT      H3T    1 N3T 
END
HET    PAX             76
HETNAM     PAX 5'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'
HETNAM   2 PAX -PHOSPHATE
FORMUL      PAX    C20 H25 N7 O20 P4

RESIDUE   PB       1
CONECT     PB      0
END
HET    PB               1
HETNAM     PB  LEAD (II) ION
FORMUL      PB     PB1 2+

RESIDUE   PB1     36
CONECT      O3     2 HO3  C8  
CONECT      C8     3 O3   O4   C7  
CONECT      O4     1 C8  
CONECT      C7     4 C8  1H7  2H7   C6  
CONECT      C6     4 C7  1H6  2H6   C3  
CONECT      C3     4 C6   H3   C2   C4  
CONECT      C2     4 C3  1H2  2H2   N1  
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C4     4 C3   H4   C9   C5  
CONECT      C9     4 C4  1H9  2H9   C10 
CONECT      C10    3 C9   O1   O2  
CONECT      O1     1 C10 
CONECT      O2     2 C10  HO2 
CONECT      C5     4 C4  1H5  2H5   C11 
CONECT      C11    4 C5  1H11 2H11  N12 
CONECT      N12    3 C11 1H12 2H12 
CONECT      HO3    1 O3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H4     1 C4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT      HO2    1 O2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
END
HET    PB1             36
HETNAM     PB1 3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID
FORMUL      PB1    C10 H20 N2 O4

RESIDUE   PB3     50
CONECT      C1     3 C15  N6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N4   C9  
CONECT      N6     2 C1   C5  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 C4  1H8  2H8  3H8  
CONECT      C9     3 C3   O42  N10 
CONECT      C11    4 N10 1H11 2H11  C12 
CONECT      C12    3 C11  C30  C34 
CONECT      C15    3 C1   N16  O41 
CONECT      C21    3 C4   C18  H21 
CONECT      C24    3 C25  H24  C23 
CONECT      C30    3 C12  H30  C31 
CONECT      C31    3 C30  H31  C32 
CONECT      C32    3 C31  H32  C6  
CONECT      C34    3 C12  C6   H34 
CONECT      N4     2 C3   C5  
CONECT      C5     3 N6   N4   H5  
CONECT      N10    3 C9   C11  H10 
CONECT      N16    3 C15  H16  C17 
CONECT      C17    4 N16 1H17 2H17  C18 
CONECT      C18    3 C21  C17  C25 
CONECT      C4     3 C8   C21  C23 
CONECT      C23    3 C24  C4   H23 
CONECT      C25    3 C24  C18  H25 
CONECT      C6     3 C7   C32  C34 
CONECT      O41    1 C15 
CONECT      O42    1 C9  
CONECT      H16    1 N16 
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H34    1 C34 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H21    1 C21 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    PB3             50
HETSYN     PB3 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-
HETSYN   2 PB3 BENZYLAMIDE)
HETNAM     PB3 N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE
FORMUL      PB3    C22 H22 N4 O2

RESIDUE   PB4     50
CONECT      C1     3 C12  N2   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N1   C9  
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     3 C3   O2   N3  
CONECT      C10    4 N3  1H10 2H10  C11 
CONECT      C11    3 C10  C22  C19 
CONECT      C12    3 C1   N4   O1  
CONECT      C13    4 N4  1H13 2H13  C14 
CONECT      C14    3 C13  C15  C18 
CONECT      C15    3 C14  H15  C6  
CONECT      C16    3 C6   F2   C17 
CONECT      C19    3 C11  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C4   F1  
CONECT      C22    3 C11  H22  C4  
CONECT      N1     2 C3   C5  
CONECT      C5     3 N1   N2   H5  
CONECT      N2     2 C1   C5  
CONECT      N3     3 C9   C10  HN3 
CONECT      N4     3 C12  C13  HN4 
CONECT      C6     3 C8   C15  C16 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C14  C17  H18 
CONECT      C4     3 C7   C21  C22 
CONECT      O1     1 C12 
CONECT      O2     1 C9  
CONECT      F1     1 C21 
CONECT      F2     1 C16 
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      HN3    1 N3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    PB4             50
HETSYN     PB4 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-
HETSYN   2 PB4 METHYL-BENZYLAMIDE)
HETNAM     PB4 N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-
HETNAM   2 PB4 DICARBOXAMIDE
FORMUL      PB4    C22 H20 N4 O2 F2

RESIDUE   PB5     42
CONECT      C1     3 N6   C2   C15 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C9   N4  
CONECT      N6     2 C1   C5  
CONECT      C9     3 C3   N10  O42 
CONECT      C11    4 N10 1H11 2H11  C12 
CONECT      C12    3 C11  C34  C30 
CONECT      C15    3 C1   O41  N16 
CONECT      C21    3 N22  C18  H21 
CONECT      C24    3 C25  H24  C23 
CONECT      C30    3 C12  C31  H30 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C31  N33  H32 
CONECT      C34    3 C12  H34  N33 
CONECT      N4     2 C3   C5  
CONECT      C5     3 N6   N4   H5  
CONECT      N10    3 C9   C11  H10 
CONECT      N16    3 C15  H16  C17 
CONECT      C17    4 N16 1H17 2H17  C18 
CONECT      C18    3 C21  C17  C25 
CONECT      N22    2 C21  C23 
CONECT      C23    3 C24  N22  H23 
CONECT      C25    3 C24  C18  H25 
CONECT      N33    2 C32  C34 
CONECT      O41    1 C15 
CONECT      O42    1 C9  
CONECT      H10    1 N10 
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H16    1 N16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H21    1 C21 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H34    1 C34 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
END
HET    PB5             42
HETSYN     PB5 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-
HETSYN   2 PB5 YLMETHYL)-AMIDE]
HETNAM     PB5 N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-
HETNAM   2 PB5 DICARBOXAMIDE
FORMUL      PB5    C18 H16 N6 O2

RESIDUE   PBA     22
CONECT      B      3 O1   O2   CA  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT      CA     4 B    CB  1HA  2HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    PBA             22
HETNAM     PBA PHENYLETHANE BORONIC ACID
FORMUL      PBA    C8 H11 O2 B1

RESIDUE   PBB     27
CONECT      CA     4 C    N    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   C7  
CONECT     BR      1 C4  
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3BR    C3   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 SG   C1  1H7  2H7  
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
END
HET    PBB             27
HETNAM     PBB S-(4-BROMOBENZYL)CYSTEINE
FORMUL      PBB    C10 H12 N1 O2 BR1 S1

RESIDUE   PBC     16
CONECT      B      3 O1   O2   CA  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT      CG1    3 CD1  CB1  HG1 
CONECT      CD1    3 CG1  CG2  HD1 
CONECT      CG2    3 CD1  CB2  HG2 
CONECT      CB2    3 CG2  CA   HB2 
CONECT      CA     3 B    CB2  CB1 
CONECT      CB1    3 CG1  CA   HB1 
CONECT      HB1    1 CB1 
CONECT      HG1    1 CG1 
CONECT      HD1    1 CD1 
CONECT      HG2    1 CG2 
CONECT      HB2    1 CB2 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    PBC             16
HETNAM     PBC PHENYL BORONIC ACID
FORMUL      PBC    C6 H7 O2 B1

RESIDUE   PBE     24
CONECT      N      4 CD   CA   CE   CF  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CD   CB  1HG  2HG  
CONECT      CE     4 N   1HE  2HE  3HE  
CONECT      CF     4 N   1HF  2HF  3HF  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     3HF     1 CF  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
END
HET    PBE             24
HETSYN     PBE PROLINE BETAINE
HETNAM     PBE 1,1-DIMETHYL-PROLINIUM
FORMUL      PBE    C7 H14 N1 O2 1+

RESIDUE   PBF     35
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 O    CA   OXT 
CONECT      O      1 C   
CONECT      CA     4 N    C    CB   HCA 
CONECT      CB     4 CA   CG  1HB  2HB  
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  CN1 
CONECT      CN1    3 CZ   ON2  CT  
CONECT      ON2    1 CN1 
CONECT      CT     3 CN1  CI1  CI2 
CONECT      CI1    3 CT   CK1  HI1 
CONECT      CI2    3 CT   CK2  HI2 
CONECT      CK1    3 CI1  CL   HK1 
CONECT      CK2    3 CI2  CL   HK2 
CONECT      CL     3 CK1  CK2  HCL 
CONECT      OXT    2 C    HXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HD1    1 CD1 
CONECT      HE2    1 CE2 
CONECT      HE1    1 CE1 
CONECT      HI1    1 CI1 
CONECT      HI2    1 CI2 
CONECT      HK1    1 CK1 
CONECT      HK2    1 CK2 
CONECT      HCL    1 CL  
CONECT      HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HXT    1 OXT 
END
HET    PBF             35
HETNAM     PBF PARA-(BENZOYL)-PHENYLALANINE
FORMUL      PBF    C16 H15 N1 O3

RESIDUE   PBG     30
CONECT      CHA    4 C1A  N1  2HHA 1HHA 
CONECT      C1A    3 CHA  C2A  NA  
CONECT      C2A    3 C1A  C3A  C5A 
CONECT      C3A    3 C2A  C4A  C7A 
CONECT      C4A    3 C3A  NA  1H4A 
CONECT      NA     3 C1A  C4A  HA  
CONECT      C5A    4 C2A  C6A 2H5A 1H5A 
CONECT      C6A    3 C5A  O1A  O2A 
CONECT      O1A    1 C6A 
CONECT      O2A    2 C6A OH2A 
CONECT      C7A    4 C3A  C8A 2H7A 1H7A 
CONECT      C8A    4 C7A  C9A 2H8A 1H8A 
CONECT      C9A    3 C8A  O3A  O4A 
CONECT      O3A    1 C9A 
CONECT      O4A    2 C9A OH4A 
CONECT      N1     3 CHA 2H1  1H1  
CONECT     2HHA    1 CHA 
CONECT     1HHA    1 CHA 
CONECT     1H4A    1 C4A 
CONECT      HA     1 NA  
CONECT     2H5A    1 C5A 
CONECT     1H5A    1 C5A 
CONECT     2H7A    1 C7A 
CONECT     1H7A    1 C7A 
CONECT     2H8A    1 C8A 
CONECT     1H8A    1 C8A 
CONECT     2H1     1 N1  
CONECT     1H1     1 N1  
CONECT     OH2A    1 O2A 
CONECT     OH4A    1 O4A 
END
HET    PBG             30
HETSYN     PBG 2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID;
HETSYN   2 PBG PORPHOBILINOGEN; 5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-
HETSYN   3 PBG PYRROLE-3-PROPANOIC ACID
HETNAM     PBG 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]
HETNAM   2 PBG PROPANOIC ACID
FORMUL      PBG    C10 H14 N2 O4

RESIDUE   PBI     34
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1  1HA1 2HA1 
CONECT      C1     3 CA1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      N3     3 C1   C2   CA3 
CONECT      C2     3 N3   CA2  O2  
CONECT      O2     1 C2  
CONECT      CA2    4 N2   C2   CB2  HA2 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   HC3 
CONECT      O3     1 C3  
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD1  CD2  HG2 
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     1 CZ  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT      HA2    1 CA2 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HC3    1 C3  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HG2    1 CG2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
END
HET    PBI             34
HETNAM     PBI [2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLOHEXA-2,5-
HETNAM   2 PBI DIENYLMETHYL)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE
FORMUL      PBI    C13 H15 N3 O3

RESIDUE   PBM     13
CONECT     PB      3 C1   C2   C3  
CONECT      C1     4PB   1H1  2H1  3H1  
CONECT      C2     4PB   1H2  2H2  3H2  
CONECT      C3     4PB   1H3  2H3  3H3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    PBM             13
HETNAM     PBM TRIMETHYL LEAD ION
FORMUL      PBM    C3 H9 PB1 2+

RESIDUE   PBN     26
CONECT      C1     4 C2   N   1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C1' 1H4  2H4  
CONECT      C1'    3 C4   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      N      3 C1  1HN  2HN  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    PBN             26
HETNAM     PBN 4-PHENYLBUTYLAMINE
FORMUL      PBN    C10 H15 N1

RESIDUE   PBO     22
CONECT      C10    4 C11 3H10 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  O13 
CONECT      C14    3 C13  C18  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  H17  N1* 
CONECT      N1*    2 C17  C18 
CONECT      C18    3 C14  N1*  H18 
CONECT      O13    1 C13 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H10    1 C10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    PBO             22
HETNAM     PBO 1-PYRIDIN-3-YLBUTAN-1-ONE
FORMUL      PBO    C9 H11 N1 O1

RESIDUE   PBP     17
CONECT      CH     4 CR  1HH  2HH  3HH  
CONECT      CG     3 CD1  CD2  CR  
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 BR   
CONECT     BR      1 CZ  
CONECT      CR     3 CH   CG   O   
CONECT      O      1 CR  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
END
HET    PBP             17
HETNAM     PBP 1-(4-BROMO-PHENYL)-ETHANONE
FORMUL      PBP    C8 H7 O1 BR1

RESIDUE   PBR     13
CONECT     BR1     1 C1  
CONECT     BR2     1 C2  
CONECT     BR3     1 C3  
CONECT     BR4     1 C4  
CONECT     BR5     1 C5  
CONECT      O1     2 C6   H1  
CONECT      C1     3BR1   C2   C6  
CONECT      C2     3BR2   C1   C3  
CONECT      C3     3BR3   C2   C4  
CONECT      C4     3BR4   C3   C5  
CONECT      C5     3BR5   C4   C6  
CONECT      C6     3 O1   C1   C5  
CONECT      H1     1 O1  
END
HET    PBR             13
HETNAM     PBR PENTABROMOPHENOL
FORMUL      PBR    C6 H1 O1 BR5

RESIDUE   PBS    105
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   O32  C2   H3  
CONECT      O32    2 C3   H32 
CONECT      C2     4 C3   O1   C1   H2  
CONECT      O1     2 C2   HO1 
CONECT      C1     4 C2   C    N    H1  
CONECT      N      3 C1   C18  HN  
CONECT      C18    3 N    O2   C19 
CONECT      O2     1 C18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C      4 C1   OC1 1H   2H   
CONECT      OC1    2 C    CG1 
CONECT      CG1    4 OC1  OG   CG2  HG1 
CONECT      OG     2 CG1  CG  
CONECT      CG     4 OG   CG5  CG4  HG  
CONECT      CG5    4 CG   OG6 1HG5 2HG5 
CONECT      OG6    2 CG5  HG6 
CONECT      CG4    4 CG   OG5  CG3  HG4 
CONECT      OG5    2 CG4  HG5 
CONECT      CG3    4 CG4  OG4  CG2  HG3 
CONECT      OG4    2 CG3  H4  
CONECT      CG2    4 CG1  CG3  OG3  HG2 
CONECT      OG3    2 CG2  H5  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      H32    1 O32 
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HG1    1 CG1 
CONECT      HG     1 CG  
CONECT     1HG5    1 CG5 
CONECT     2HG5    1 CG5 
CONECT      HG6    1 OG6 
CONECT      HG4    1 CG4 
CONECT      HG5    1 OG5 
CONECT      HG3    1 CG3 
CONECT      H4     1 OG4 
CONECT      HG2    1 CG2 
CONECT      H5     1 OG3 
CONECT      HN     1 N   
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    PBS            105
HETNAM     PBS (2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)
HETNAM   2 PBS OXY]-2-AMINO-OCTADECANE-3,4-DIOL
FORMUL      PBS    C32 H63 N1 O9

RESIDUE   PBU     72
CONECT      P1     4 O1   OP2  OP3  OP1 
CONECT      P4     4 O4   O41  O42  O43 
CONECT      P5     4 O5   O51  O52  O53 
CONECT      C3'    4 OP1  C2' 1H3' 2H3' 
CONECT      C2'    4 C3'  O2'  C1'  H2' 
CONECT      O2'    2 C2'  C7  
CONECT      C1'    4 C2'  O1' 1H1' 2H1' 
CONECT      O1'    2 C1'  C11 
CONECT      C1     4 C2   O1   C6   H1  
CONECT      O1     2 P1   C1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2  2H0  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3  3H0  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 P4   C4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 P5   C5  
CONECT      C6     4 C1   C5   O6   H6  
CONECT      O6     2 C6  6H0  
CONECT      C7     3 O2'  O7   C8  
CONECT      O7     1 C7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   H11  H12  H13 
CONECT      C11    3 O1'  O11  C12 
CONECT      O11    1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      O41    1 P4  
CONECT      O42    2 P4   H42 
CONECT      O43    2 P4   H43 
CONECT      O51    1 P5  
CONECT      O52    2 P5   H52 
CONECT      O53    2 P5   H53 
CONECT      OP1    2 P1   C3' 
CONECT      OP2    1 P1  
CONECT      OP3    2 P1   HP3 
CONECT     3H0     1 O3  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     2H0     1 O2  
CONECT      H1     1 C1  
xxCONECT      HP3    1 OP3 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT      H2'    1 C2' 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H11    1 C10 
CONECT      H12    1 C10 
CONECT      H13    1 C10 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H6     1 C6  
CONECT     6H0     1 O6  
CONECT      H5     1 C5  
xxCONECT      H52    1 O52 
xxCONECT      H53    1 O53 
CONECT      H4     1 C4  
xxCONECT      H42    1 O42 
xxCONECT      H43    1 O43 
END
HET    PBU             72
HETNAM     PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-
HETNAM   2 PBU TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}
HETNAM   3 PBU PHOSPHORYL]OXY}PROPANE-1,2-DIYL DIBUTANOATE
FORMUL      PBU    C17 H33 O19 P3

RESIDUE   PBZ     20
CONECT      N2     3 C7  1HN2 2HN2 
CONECT      N3     3 C7  1HN3 2HN3 
CONECT      C7     3 N2   N3   C4  
CONECT      C4     3 C7   C3   C5  
CONECT      C2     3 C3   C1   H2  
CONECT      C3     3 C4   C2   H3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C2   C6   N1  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    PBZ             20
HETNAM     PBZ P-AMINO BENZAMIDINE
FORMUL      PBZ    C7 H10 N3 1+

RESIDUE   PC      26
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O1     1 P1  
CONECT      O3     2 P1   HO3 
CONECT      O4     2 P1   HO4 
CONECT      O2     2 P1   C1  
CONECT      C1     4 O2   C2  1H1  2H1  
CONECT      C2     4 C1   N1  1H2  2H2  
CONECT      N1     4 C2   C3   C4   C5  
CONECT      C3     4 N1  1H3  2H3  3H3  
CONECT      C4     4 N1  1H4  2H4  3H4  
CONECT      C5     4 N1  1H5  2H5  3H5  
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    PC              26
HETNAM     PC  PHOSPHOCHOLINE
FORMUL      PC     C5 H15 N1 O4 P1 1+

RESIDUE   PC0     42
CONECT      C1     3 N8   C6   N2  
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    4 C4  1HL7 2HL7 3HL7 
CONECT      N8     3 C1   C9   HN8 
CONECT      C9     3 N8   S9   N10 
CONECT      S9     1 C9  
CONECT      N10    3 C9   C11 HN10 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
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  1HA  2HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      F18    1 C18 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HL7    1 CL7 
CONECT     2HL7    1 CL7 
CONECT     3HL7    1 CL7 
CONECT      HN8    1 N8  
CONECT     HN10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
END
HET    PC0             42
HETNAM     PC0 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-
HETNAM   2 PC0 METHYLPYRIDIN-2-YL)THIOUREA
FORMUL      PC0    C16 H19 N4 O1 F1 S1

RESIDUE   PC1    142
CONECT      O12    1 P   
CONECT      P      4 O12  O11  O14  O13 
CONECT      O14    1 P   
CONECT      O13    2 P    C11 
CONECT      C11    4 O13 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  N   
CONECT      N      4 C12  C13  C14  C15 
CONECT      C13    4 N   1H13 2H13 3H13 
CONECT      C14    4 N   1H14 2H14 3H14 
CONECT      C15    4 N   1H15 2H15 3H15 
CONECT      O11    2 P    C1  
CONECT      C1     4 O11  C2  1H1  2H1  
CONECT      C2     4 C1   C3   H2   O21 
CONECT      O21    2 C2   C21 
CONECT      C21    3 O21  O22  C22 
CONECT      O22    1 C21 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C2A 
CONECT      C2A    4 C29 1H2A 2H2A  C2B 
CONECT      C2B    4 C2A 1H2B 2H2B  C2C 
CONECT      C2C    4 C2B 1H2C 2H2C  C2D 
CONECT      C2D    4 C2C 1H2D 2H2D  C2E 
CONECT      C2E    4 C2D 1H2E 2H2E  C2F 
CONECT      C2F    4 C2E 1H2F 2H2F  C2G 
CONECT      C2G    4 C2F 1H2G 2H2G  C2H 
CONECT      C2H    4 C2G 1H2H 2H2H  C2I 
CONECT      C2I    4 C2H 1H2I 2H2I 3H2I 
CONECT      C3     4 C2   O31 1H3  2H3  
CONECT      O31    2 C3   C31 
CONECT      C31    3 O31  C32  O32 
CONECT      O32    1 C31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C3A 1H39 2H39 
CONECT      C3A    4 C39  C3B 1H3A 2H3A 
CONECT      C3B    4 C3A  C3C 1H3B 2H3B 
CONECT      C3C    4 C3B  C3D 1H3C 2H3C 
CONECT      C3D    4 C3C  C3E 1H3D 2H3D 
CONECT      C3E    4 C3D  C3F 1H3E 2H3E 
CONECT      C3F    4 C3E  C3G 1H3F 2H3F 
CONECT      C3G    4 C3F  C3H 1H3G 2H3G 
CONECT      C3H    4 C3G  C3I 1H3H 2H3H 
CONECT      C3I    4 C3H 1H3I 2H3I 3H3I 
CONECT     1H3I    1 C3I 
CONECT     2H3I    1 C3I 
CONECT     3H3I    1 C3I 
CONECT     1H3H    1 C3H 
CONECT     2H3H    1 C3H 
CONECT     1H3G    1 C3G 
CONECT     2H3G    1 C3G 
CONECT     1H3F    1 C3F 
CONECT     2H3F    1 C3F 
CONECT     1H3E    1 C3E 
CONECT     2H3E    1 C3E 
CONECT     1H3D    1 C3D 
CONECT     2H3D    1 C3D 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H2D    1 C2D 
CONECT     2H2D    1 C2D 
CONECT     1H2E    1 C2E 
CONECT     2H2E    1 C2E 
CONECT     1H2F    1 C2F 
CONECT     2H2F    1 C2F 
CONECT     1H2G    1 C2G 
CONECT     2H2G    1 C2G 
CONECT     1H2H    1 C2H 
CONECT     2H2H    1 C2H 
CONECT     1H2I    1 C2I 
CONECT     2H2I    1 C2I 
CONECT     3H2I    1 C2I 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    PC1            142
HETSYN     PC1 3-SN-PHOSPHATIDYLCHOLINE
HETNAM     PC1 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PC1    C44 H88 N1 O8 P1

RESIDUE   PC2    143
CONECT      C1     4 C2   O3P 2H1  1H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  2H3  1H3  
CONECT      C4     4 C5   O4P 2H4  1H4  
CONECT      C5     4 C4   N   2H5  1H5  
CONECT      C6     4 N   3H6  2H6  1H6  
CONECT      C7     4 N   3H7  2H7  1H7  
CONECT      C8     4 N   3H8  2H8  1H8  
CONECT      C11    3 C12  O3   O11 
CONECT      C12    4 C11  C13 2H12 1H12 
CONECT      C13    4 C12  C14 2H13 1H13 
CONECT      C14    4 C13  C15 2H14 1H14 
CONECT      C15    4 C14  C16 2H15 1H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C16  C18 2H17 1H17 
CONECT      C18    4 C17  C19 2H18 1H18 
CONECT      C19    4 C18  C20 2H19 1H19 
CONECT      C20    4 C19  C21 2H20 1H20 
CONECT      C21    4 C20  C22 2H21 1H21 
CONECT      C22    4 C21  C23 2H22 1H22 
CONECT      C23    4 C22  C24 2H23 1H23 
CONECT      C24    4 C23  C25 2H24 1H24 
CONECT      C25    4 C24  C26 2H25 1H25 
CONECT      C26    4 C25  C27 2H26 1H26 
CONECT      C27    4 C26  C28 2H27 1H27 
CONECT      C28    4 C27 3H28 2H28 1H28 
CONECT      C31    3 C32  O2   O31 
CONECT      C32    4 C31  C33 2H32 1H32 
CONECT      C33    4 C32  C34 2H33 1H33 
CONECT      C34    4 C33  C35 2H34 1H34 
CONECT      C35    4 C34  C36 2H35 1H35 
CONECT      C36    4 C35  C37 2H36 1H36 
CONECT      C37    4 C36  C38 2H37 1H37 
CONECT      C38    4 C37  C39 2H38 1H38 
CONECT      C39    4 C38  C40 2H39 1H39 
CONECT      C40    4 C39  C41 2H40 1H40 
CONECT      C41    4 C40  C42 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    4 C42  C44 2H43 1H43 
CONECT      C44    4 C43  C45 2H44 1H44 
CONECT      C45    4 C44  C46 2H45 1H45 
CONECT      C46    4 C45  C47 2H46 1H46 
CONECT      C47    4 C46  C48 2H47 1H47 
CONECT      C48    4 C47 3H48 2H48 1H48 
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    2 P   2HOP 
CONECT      O3P    2 C1   P   
CONECT      O4P    2 C4   P   
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT      H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT     3H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     3H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     3H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT     2H23    1 C23 
CONECT     1H23    1 C23 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     2H26    1 C26 
CONECT     1H26    1 C26 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT     3H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H28    1 C28 
CONECT     2H32    1 C32 
CONECT     1H32    1 C32 
CONECT     2H33    1 C33 
CONECT     1H33    1 C33 
CONECT     2H34    1 C34 
CONECT     1H34    1 C34 
CONECT     2H35    1 C35 
CONECT     1H35    1 C35 
CONECT     2H36    1 C36 
CONECT     1H36    1 C36 
CONECT     2H37    1 C37 
CONECT     1H37    1 C37 
CONECT     2H38    1 C38 
CONECT     1H38    1 C38 
CONECT     2H39    1 C39 
CONECT     1H39    1 C39 
CONECT     2H40    1 C40 
CONECT     1H40    1 C40 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT     2H43    1 C43 
CONECT     1H43    1 C43 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     2H45    1 C45 
CONECT     1H45    1 C45 
CONECT     2H46    1 C46 
CONECT     1H46    1 C46 
CONECT     2H47    1 C47 
CONECT     1H47    1 C47 
CONECT     3H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H48    1 C48 
xxCONECT     2HOP    1 O2P 
END
HET    PC2            143
HETNAM     PC2 DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE
FORMUL      PC2    C44 H89 N1 O8 P1 1+

RESIDUE   PC3     85
CONECT     CO3     4 N2B  N4B  N6B  N8B 
CONECT      C      3 C1   C2C  C14 
CONECT      C1     3 C    C2A  C9  
CONECT      C2A    3 C1   N2B  CA  
CONECT      N2B    3CO3   C2A  C2C 
CONECT      C2C    3 C    N2B  CD  
CONECT      CA     3 C2A  C4C  HA  
CONECT      C4C    3 CA   C2   N4B 
CONECT      C2     3 C4C  C3   C12 
CONECT      C3     3 C2   C4A  C8  
CONECT      C4A    3 C3   N4B  CB  
CONECT      N4B    3CO3   C4C  C4A 
CONECT      CB     3 C4A  C6C  HB  
CONECT      C6C    3 CB   C4   N6B 
CONECT      C4     3 C6C  C5   C18 
CONECT      C5     3 C4   C6A  C11 
CONECT      C6A    3 C5   N6B  CC  
CONECT      N6B    3CO3   C6C  C6A 
CONECT      CC     3 C6A  C8C  HC  
CONECT      C8C    3 CC   C6   N8B 
CONECT      C6     3 C8C  C7   C16 
CONECT      C7     3 C6   C8A  C10 
CONECT      C8A    3 C7   N8B  CD  
CONECT      N8B    3CO3   C8C  C8A 
CONECT      CD     3 C2C  C8A  HD  
CONECT      C8     4 C3  1H8  2H8  3H8  
CONECT      C9     4 C1  1H9  2H9  3H9  
CONECT      C10    4 C7  1H10 2H10 3H10 
CONECT      C11    4 C5  1H11 2H11 3H11 
CONECT      C12    4 C2  1C22 1H12 2H12 
CONECT     1C22    4 C12  C22 1H22 2H22 
CONECT      C14    4 C    C15 1H14 2H14 
CONECT      C15    4 C14  C21 1H15 2H15 
CONECT      C16    4 C6   C17 1H16 2H16 
CONECT      C17    4 C16  C24 1H17 2H17 
CONECT      C18    4 C4   C19 1H18 2H18 
CONECT      C19    4 C18  C23 2H19 1H19 
CONECT      C21    3 C15  O1   O2  
CONECT      O1     1 C21 
CONECT      O2     2 C21  HO2 
CONECT      C22    31C22  O3   O22 
CONECT      O3     1 C22 
CONECT      O22    2 C22 2HO2 
CONECT      C23    3 C19  O23  O4  
CONECT      O23    2 C23 2HO3 
CONECT      O4     1 C23 
CONECT      C24    3 C17  O5   O6  
CONECT      O5     1 C24 
CONECT      O6     2 C24  HO6 
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HC     1 CC  
CONECT      HD     1 CD  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H22    11C22 
CONECT     2H22    11C22 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
xxCONECT      HO2    1 O2  
xxCONECT      HO6    1 O6  
CONECT     2HO2    1 O22 
CONECT     2HO3    1 O23 
END
HET    PC3             85
HETNAM     PC3 COPROPORPHYRIN I CONTAINING CO(III)
FORMUL      PC3    C36 H36 N4 O8 CO1

RESIDUE   PC4      5
CONECT     PT      4CL1  CL2  CL3  CL4  
CONECT     CL1     1PT   
CONECT     CL2     1PT   
CONECT     CL3     1PT   
CONECT     CL4     1PT   
END
HET    PC4              5
HETNAM     PC4 TETRACHLOROPLATINATE(II)
FORMUL      PC4    CL4 PT1 2-

RESIDUE   PC5     64
CONECT      C14    41H14 2H14 3H14  C13 
CONECT      C13    4 C14 1H13 2H13  C12 
CONECT      C12    4 C13 1H12 2H12  C11 
CONECT      C11    4 C12 1H11 2H11  C10 
CONECT      C10    3 C11  O7   O6  
CONECT      O7     1 C10 
CONECT      O6     2 C10  C9  
CONECT      C9     4 O6  1H9  2H9   C8  
CONECT      C8     4 C9   H8   O5   C7  
CONECT      O5     2 C8   C15 
CONECT      C15    3 O5   O8   C16 
CONECT      O8     1 C15 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C7     4 C8  1H7  2H7   O1  
CONECT      O1     2 C7   P1  
CONECT      P1     4 O1   S2   S3   O4  
CONECT      S2     1 P1  
CONECT      S3     1 P1  
CONECT      O4     2 P1   C5  
CONECT      C5     4 O4  1H5  2H5   C4  
CONECT      C4     4 C5  1H4  2H4   N1  
CONECT      N1     4 C4   C1   C2   C3  
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      C2     4 N1  1H2  2H2  3H2  
CONECT      C3     4 N1  1H3  2H3  3H3  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H8     1 C8  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    PC5             64
HETNAM     PC5 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE
FORMUL      PC5    C18 H36 N1 O6 P1 S2

RESIDUE   PC6    145
CONECT      OP2    1 P   
CONECT      P      4 OP2  OP3  OP4  OP1 
CONECT      OP3    1 P   
CONECT      OP4    2 P    CE1 
CONECT      CE1    4 OP4  CE2 1HE1 2HE1 
CONECT      CE2    4 CE1  NM3 1HE2 2HE2 
CONECT      NM3    4 CE2  CM3  CM2  CM1 
CONECT      CM3    4 NM3 1HM3 2HM3 3HM3 
CONECT      CM2    4 NM3 1HM2 2HM2 3HM2 
CONECT      CM1    4 NM3 1HM1 2HM1 3HM1 
CONECT      OP1    2 P    C39 
CONECT      C39    4 OP1  C38 1H39 2H39 
CONECT      C38    4 C39  C40  O38  H38 
CONECT      C40    4 C38  O40 1H40 2H40 
CONECT      O40    2 C40  C26 
CONECT      C26    3 O40  O26  C27 
CONECT      O26    1 C26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      O38    2 C38  C1  
CONECT      C1     3 O38  O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    PC6            145
HETNAM     PC6 7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9-
HETNAM   2 PC6 OXO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4-
HETNAM   3 PC6 OXIDE
FORMUL      PC6    C45 H90 N1 O8 P1

RESIDUE   PC7    137
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      C47    4 C48  C46 1H47 2H47 
CONECT      C46    4 C47  C45 1H46 2H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    4 C41  C39 1H40 2H40 
CONECT      C39    4 C40  C38 1H39 2H39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    3 C32  O2   O31 
CONECT      O31    1 C31 
CONECT      O2     2 C31  C2  
CONECT      C2     4 O2   C1   H2   C3  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      O3P    2 C1   P   
CONECT      P      4 O3P  O1P  O2P  O4P 
CONECT      O1P    2 P   HO1P 
CONECT      O2P    1 P   
CONECT      O4P    2 P    C4  
CONECT      C4     4 O4P 1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   N   
CONECT      N      4 C5   C8   C7   C6  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      C3     4 C2  1H3  2H3   O3  
CONECT      O3     2 C3   C11 
CONECT      C11    3 O3   O11  C12 
CONECT      O11    1 C11 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     HO1P    1 O1P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    PC7            137
HETSYN     PC7 PHOSPHATIDYLCHOLINE; 1-PALMITOYL-2-STEAROYL-PC
HETNAM     PC7 (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)
HETNAM   2 PC7 METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-
HETNAM   3 PC7 OXIDE
FORMUL      PC7    C42 H85 N1 O8 P1 1+

RESIDUE   PC8     82
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O4   O3  
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3   H1   H2   C2  
CONECT      C2     4 C1   H3   H4   N1  
CONECT      N1     4 C2   C3   C4   C5  
CONECT      C3     4 N1   H5   H6   H7  
CONECT      C4     4 N1   H8   H9   H10 
CONECT      C5     4 N1   H11  H12  H13 
CONECT      O4     2 P1   C6  
CONECT      C6     4 O4   C7   H14  H15 
CONECT      C7     4 C6   C8   H16  O7  
CONECT      C8     4 C7   O5   H17  H18 
CONECT      O5     2 C8   C9  
CONECT      C9     3 O5   C10  O6  
CONECT      O6     1 C9  
CONECT      C10    4 C9   C11  H19  H20 
CONECT      C11    4 C10  C12  H21  H22 
CONECT      C12    4 C11  C13  H23  H24 
CONECT      C13    4 C12  C14  H25  H26 
CONECT      C14    4 C13  C15  H27  H28 
CONECT      C15    4 C14  C16  H29  H30 
CONECT      C16    4 C15  H31  H32  H33 
CONECT      O7     2 C7   C17 
CONECT      C17    3 O7   O8   C18 
CONECT      O8     1 C17 
CONECT      C18    4 C17  H34  H35  C19 
CONECT      C19    4 C18  H36  H37  C20 
CONECT      C20    4 C19  H38  H39  C21 
CONECT      C21    4 C20  H40  H41  C22 
CONECT      C22    4 C21  H42  H43  C23 
CONECT      C23    4 C22  H44  H45  C24 
CONECT      C24    4 C23  H46  H47  H48 
CONECT      H31    1 C16 
CONECT      H32    1 C16 
CONECT      H33    1 C16 
CONECT      H29    1 C15 
CONECT      H30    1 C15 
CONECT      H27    1 C14 
CONECT      H28    1 C14 
CONECT      H25    1 C13 
CONECT      H26    1 C13 
CONECT      H23    1 C12 
CONECT      H24    1 C12 
CONECT      H21    1 C11 
CONECT      H22    1 C11 
CONECT      H19    1 C10 
CONECT      H20    1 C10 
CONECT      H17    1 C8  
CONECT      H18    1 C8  
CONECT      H16    1 C7  
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 C24 
CONECT      H14    1 C6  
CONECT      H15    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 C3  
CONECT      H7     1 C3  
CONECT      H8     1 C4  
CONECT      H9     1 C4  
CONECT      H10    1 C4  
CONECT      H11    1 C5  
CONECT      H12    1 C5  
CONECT      H13    1 C5  
END
HET    PC8             82
HETNAM     PC8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PC8    C24 H48 N1 O8 P1

RESIDUE   PC9    137
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      C47    4 C48  C46 1H47 2H47 
CONECT      C46    4 C47  C45 1H46 2H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    4 C41  C39 1H40 2H40 
CONECT      C39    4 C40  C38 1H39 2H39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  C36  H37 BR2  
CONECT     BR2     1 C37 
CONECT      C36    4 C37  C35  H36 BR1  
CONECT     BR1     1 C36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    3 C32  O2   O31 
CONECT      O31    1 C31 
CONECT      O2     2 C31  C2  
CONECT      C2     4 O2   C1   H2   C3  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      O3P    2 C1   P   
CONECT      P      4 O3P  O2P  O1P  O4P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O4P    2 P    C4  
CONECT      C4     4 O4P 1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   N   
CONECT      N      4 C5   C8   C7   C6  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      C3     4 C2  1H3  2H3   O3  
CONECT      O3     2 C3   C11 
CONECT      C11    3 O3   O11  C12 
CONECT      O11    1 C11 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     HO2P    1 O2P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    PC9            137
HETSYN     PC9 6,7-DIBROMO-PHOSPHATIDYLCHOLINE
HETNAM     PC9 (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO
HETNAM   2 PC9 -7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-
HETNAM   3 PC9 PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE
FORMUL      PC9    C42 H83 N1 O8 BR2 P1 1+

RESIDUE   PCA     16
CONECT      N      3 CA   CD   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 N    CG   OE  
CONECT      OE     1 CD  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HXT    1 OXT 
END
HET    PCA             16
HETNAM     PCA PYROGLUTAMIC ACID
FORMUL      PCA    C5 H7 N1 O3

RESIDUE   PCB     34
CONECT      C1     3 C2   C6   C1' 
CONECT      C2     3 C1   C3  CL2  
CONECT     CL2     1 C2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   S   
CONECT      C5     3 C4   C6  CL5  
CONECT     CL5     1 C5  
CONECT      C6     3 C1   C5   H6  
CONECT      S      4 C4   CM   O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      CM     4 S   1HM  2HM  3HM  
CONECT      C1'    3 C1   C2'  C6' 
CONECT      C2'    3 C1'  C3' CL2' 
CONECT     CL2'    1 C2' 
CONECT      C3'    3 C2'  C4'  H3' 
CONECT      C4'    3 C3'  C5'  S'  
CONECT      C5'    3 C4'  C6' CL5' 
CONECT     CL5'    1 C5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      S'     4 C4'  CM'  O1'  O2' 
CONECT      O1'    1 S'  
CONECT      O2'    1 S'  
CONECT      CM'    4 S'  1HM' 2HM' 3HM' 
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H3'    1 C3' 
CONECT      H6'    1 C6' 
CONECT     1HM'    1 CM' 
CONECT     2HM'    1 CM' 
CONECT     3HM'    1 CM' 
END
HET    PCB             34
HETNAM     PCB 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-
HETNAM   2 PCB TETRACHLOROBIPHENYL
FORMUL      PCB    C14 H10 O4 CL4 S2

RESIDUE   PCC     16
CONECT      N      3 CA   CD   H   
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 N    CG   OE1 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OE1    1 CD  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HXT    1 OXT 
END
HET    PCC             16
HETSYN     PCC PYROGLUTAMIC ACID
HETNAM     PCC 5-OXOPROLINE
FORMUL      PCC    C5 H7 N1 O3

RESIDUE   PCD     74
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  2H4  1H4  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* 1H2O 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      O3*    2 C3* 1H3O 
CONECT      C5*    4 C4*  O5* 2H5* 1H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C10 
CONECT      C10    4 O3B  C9' 2H10 1H10 
CONECT      C9'    4 C10  C8'  O9'  H9' 
CONECT      C8'    3 C9'  S8'  C7' 
CONECT      S8'    2 C8' MO   
CONECT      C7'    3 C8'  S7'  C6' 
CONECT      S7'    2 C7' MO   
CONECT      C6'    4 C7'  C7   N5'  H6' 
CONECT      C7     4 C6'  O9'  N8'  H7  
CONECT      O9'    2 C9'  C7  
CONECT      N5'    3 C6'  C4A  H5' 
CONECT      C4A    3 N5'  C4B  C4' 
CONECT      N8'    3 C7   C4B  H8' 
CONECT      C4B    3 C4A  N8'  N1' 
CONECT      N1'    2 C4B  C2' 
CONECT      C2'    3 N1'  N2'  N3' 
CONECT      N2'    3 C2' 2H2' 1H2' 
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 C4A  N3'  O4' 
CONECT      O4'    2 C4'  H4' 
CONECT     MO      5 S8'  S7'  OR1  OM2  OM1 
CONECT      OR1    3MO   1HR1 2HR1 
CONECT      OM2    1MO   
CONECT      OM1    1MO   
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     1H2O    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H3O    1 O3* 
CONECT     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
CONECT     2H10    1 C10 
CONECT     1H10    1 C10 
CONECT      H9'    1 C9' 
CONECT      H6'    1 C6' 
CONECT      H7     1 C7  
CONECT      H5'    1 N5' 
CONECT      H8'    1 N8' 
CONECT      H4'    1 O4' 
CONECT     1HR1    1 OR1 
CONECT     2HR1    1 OR1 
CONECT     2H4     1 N4  
CONECT     1H4     1 N4  
CONECT     2H2'    1 N2' 
CONECT     1H2'    1 N2' 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
END
HET    PCD             74
HETSYN     PCD MOLYBDENUM COFACTOR; MOCO
HETNAM     PCD (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-
HETNAM   2 PCD MOLYBDENUM(V)
FORMUL      PCD    C19 H26 N8 O16 MO1 P2 S2

RESIDUE   PCE     44
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HZ  2HZ  
CONECT      CH     4 CA   CM   OH   HH  
CONECT      OH     2 CH   HO  
CONECT      CM     4 CH   CA2 1HM  2HM  
CONECT      CA2    4 CM   C    CB2  HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    2 CB2  CD3 
CONECT      CD3    2 CG2 1HD3 
CONECT      C      3 CA2  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT      HH     1 CH  
CONECT      HO     1 OH  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HD3    1 CD3 
xxCONECT      HXT    1 OXT 
END
HET    PCE             44
HETNAM     PCE 2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC
HETNAM   2 PCE ACID
FORMUL      PCE    C15 H25 N1 O3

RESIDUE   PCF    130
CONECT      N      4 C12  C13  C14  C15 
CONECT      P      4 O11  O12  O13  O14 
CONECT      O11    2 P    C1  
CONECT      O12    1 P   
CONECT      O13    2 P    C11 
CONECT      O14    1 P   
CONECT      C11    4 O13  C12 1H11 2H11 
CONECT      C12    4 N    C11 1H12 2H12 
CONECT      C13    4 N   1H13 2H13 3H13 
CONECT      C14    4 N   1H14 2H14 3H14 
CONECT      C15    4 N   1H15 2H15 3H15 
CONECT      C1     4 O11  C2  1H1  2H1  
CONECT      C2     4 C1   C3   O21 1H2  
CONECT      C3     4 C2   O31 1H3  2H3  
CONECT      O31    2 C3   C31 
CONECT      O32    1 C31 
CONECT      C31    3 O31  O32  C32 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      O21    2 C2   C21 
CONECT      O22    1 C21 
CONECT      C21    3 O21  O22  C22 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C47 1H30 2H30 
CONECT      C47    4 C30  C48 1H47 2H47 
CONECT      C48    4 C47  C49 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    4 C49  C51 1H50 2H50 
CONECT      C51    4 C50  C52 1H51 2H51 
CONECT      C52    4 C51 1H52 2H52 3H52 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 C45 1H46 2H46 3H46 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
END
HET    PCF            130
HETNAM     PCF 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE
FORMUL      PCF    C40 H80 N1 O8 P1

RESIDUE   PCG     35
CONECT      PA     4 O1A  O2A  O5*  O3* 
CONECT      O1A    2 PA  AHO1 
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 PA   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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     AHO1    1 O1A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    PCG             35
HETNAM     PCG CYCLIC GUANOSINE MONOPHOSPHATE
FORMUL      PCG    C10 H12 N5 O7 P1

RESIDUE   PCH     43
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG   CE1 1HD1 2HD1 
CONECT      CD2    4 CG   CE2 1HD2 2HD2 
CONECT      CE1    4 CD1  CZ  1HE1 2HE1 
CONECT      CE2    4 CD2  CZ  1HE2 2HE2 
CONECT      CZ     4 CE1  CE2 1HCZ 2HCZ 
CONECT      CH     4 CA   OH   CM   HH  
CONECT      OH     2 CH   HO  
CONECT      CM     4 CH   O1  1HM  2HM  
CONECT      O1     2 CM   C1  
CONECT      C1     3 O1   C2   C6  
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   N4   HC3 
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HCZ    1 CZ  
CONECT     2HCZ    1 CZ  
CONECT      HH     1 CH  
CONECT      HO     1 OH  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
END
HET    PCH             43
HETNAM     PCH 3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL
FORMUL      PCH    C15 H24 N2 O2

RESIDUE   PCI     13
CONECT      O1     2 HO1  C1  
CONECT      C1     3 O1   C2   C6  
CONECT      C2     3 C1  CL1   C3  
CONECT     CL1     1 C2  
CONECT      C3     3 C2  CL2   C4  
CONECT     CL2     1 C3  
CONECT      C4     3 C3  CL3   C5  
CONECT     CL3     1 C4  
CONECT      C5     3 C4  CL4   C6  
CONECT     CL4     1 C5  
CONECT      C6     3 C1   C5  CL5  
CONECT     CL5     1 C6  
CONECT      HO1    1 O1  
END
HET    PCI             13
HETNAM     PCI PENTACHLOROPHENOL
FORMUL      PCI    C6 H1 O1 CL5

RESIDUE   PCK    143
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      C47    4 C48  C46 1H47 2H47 
CONECT      C46    4 C47  C45 1H46 2H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    4 C41 BR4   C39  H40 
CONECT     BR4     1 C40 
CONECT      C39    4 C40 BR3   C38  H39 
CONECT     BR3     1 C39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    3 C32  O31  O2  
CONECT      O31    1 C31 
CONECT      O2     2 C31  C2  
CONECT      C2     4 O2   C3   C1   H2  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      O3P    2 C1   P   
CONECT      P      4 O3P  O2P  O4P  O1P 
CONECT      O1P    2 P   HO1P 
CONECT      O2P    1 P   
CONECT      O4P    2 P    C4  
CONECT      C4     4 O4P  C5  1H4  2H4  
CONECT      C5     4 C4   N   1H5  2H5  
CONECT      N      4 C5   C8   C6   C7  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   C11 
CONECT      C11    3 O3   O11  C12 
CONECT      O11    1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18 BR1   C20  H19 
CONECT     BR1     1 C19 
CONECT      C20    4 C19 BR2   C21  H20 
CONECT     BR2     1 C20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H40    1 C40 
CONECT      H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     HO1P    1 O1P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    PCK            143
HETSYN     PCK TETRABROMINATED PHOSPHATIDYLCHOLINE; 1,2-DISTEAROYL(9,
HETSYN   2 PCK 10-DIBROMO)-SN-GLYCERO-3-PHOSPHOCHOLINE
HETNAM     PCK (7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-
HETNAM   2 PCK DIBROMOOCTADECANOYL]OXY}-4-HYDROXY-N,N,N-TRIMETHYL-10-
HETNAM   3 PCK OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE
FORMUL      PCK    C44 H85 N1 O8 BR4 P1 1+

RESIDUE   PCL      3
CONECT     PT      2CL1  CL2  
CONECT     CL1     1PT   
CONECT     CL2     1PT   
END
HET    PCL              3
HETNAM     PCL PLATINUM(II) DI-CHLORIDE
FORMUL      PCL    CL2 PT1

RESIDUE   PCM     85
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   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   O10  N20 
CONECT      O10    1 C9  
CONECT      C11    4 C12  C16  N20  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    3 C11  O17  N18 
CONECT      O17    1 C16 
CONECT      N18    3 C16  C19  HN8 
CONECT      C19    4 N18  C21  C22  H19 
CONECT      N20    3 C9   C11  HN2 
CONECT      C21    4 C19  N41 1H21 2H21 
CONECT      C22    3 C19  O23  C42 
CONECT      O23    1 C22 
CONECT      C24    3 C25  C29  H24 
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 C24  C28  H29 
CONECT      C30    4 C27  O31 1H30 2H30 
CONECT      O31    2 C30  C32 
CONECT      C32    3 O31  O33  N43 
CONECT      O33    1 C32 
CONECT      C34    4 C35  C39  N43  H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37  C38  H36 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      C38    4 C36 1H38 2H38 3H38 
CONECT      C39    3 C34  O40  N41 
CONECT      O40    1 C39 
CONECT      N41    3 C21  C39  C42 
CONECT      C42    4 C22  N41 1H42 2H42 
CONECT      N43    3 C32  C34  HN4 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HN8    1 N18 
CONECT      H19    1 C19 
CONECT      HN2    1 N20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      HN4    1 N43 
END
HET    PCM             85
HETNAM     PCM 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-
HETNAM   2 PCM [(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-
HETNAM   3 PCM PYRROLIDINONE/N
FORMUL      PCM    C32 H42 N4 O7

RESIDUE   PCN     45
CONECT      O1     1 C1  
CONECT      C1     3 O1   C2   HC1 
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  1H51 2H51 3H51 
CONECT      C52    4 C5  1H52 2H52 3H52 
CONECT      C6     4 C5   C61  N7   HC6 
CONECT      C61    3 C6   O62  O63 
CONECT      O62    1 C61 
CONECT      O63    2 C61 OH63 
CONECT      N7     3 C3   C6   HN7 
CONECT      N8     3 C2   C9   HN8 
CONECT      C9     3 N8   O91  C10 
CONECT      O91    1 C9  
CONECT      C10    3 C9   N11  C14 
CONECT      N11    2 C10  O12 
CONECT      O12    2 N11  C13 
CONECT      C13    4 O12 1H13 2H13 3H13 
CONECT      C14    3 C10  C15  N18 
CONECT      C15    3 C14  S16  H15 
CONECT      S16    2 C15  C17 
CONECT      C17    3 S16  N18  N19 
CONECT      N18    2 C14  C17 
CONECT      N19    3 C17 1H19 2H19 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT      HN8    1 N8  
CONECT      HN7    1 N7  
CONECT      H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      HC2    1 C2  
CONECT      HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HC6    1 C6  
CONECT     OH63    1 O63 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
END
HET    PCN             45
HETNAM     PCN 2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-
HETNAM   2 PCN ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-
HETNAM   3 PCN CARBOXYLIC ACID
FORMUL      PCN    C14 H19 N5 O5 S2

RESIDUE   PCO     38
CONECT      C23    3 N19  C24 HC23 
CONECT      N19    3 C23  C17 HN19 
CONECT      C17    3 N19  C16  O18 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  N14 1H15 2H15 
CONECT      N14    3 C15  C12 HN14 
CONECT      C12    3 N14  C10  O13 
CONECT      C10    4 C12  C7   O11 HC10 
CONECT      C7     4 C10  C6   C8   C9  
CONECT      C6     4 C7   O5  1HC6 2HC6 
CONECT      O5     2 C6   HO5 
CONECT      C8     4 C7  1HC8 2HC8 3HC8 
CONECT      C9     4 C7  1HC9 2HC9 3HC9 
CONECT      O11    2 C10 HO11 
CONECT      O13    1 C12 
CONECT      O18    1 C17 
CONECT      C24    3 C23  S25 HC24 
CONECT      S25    2 C24 HS25 
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT     HC10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     HC23    1 C23 
CONECT     HC24    1 C24 
CONECT      HO5    1 O5  
CONECT     HO11    1 O11 
CONECT     HN14    1 N14 
CONECT     HN19    1 N19 
CONECT     HS25    1 S25 
END
HET    PCO             38
HETSYN     PCO PANTOTHENOYLAMINOETHENETHIOL
HETNAM     PCO 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-
HETNAM   2 PCO 3,3-DIMETHYL-BUTYRAMIDE
FORMUL      PCO    C11 H20 N2 O4 S1

RESIDUE   PCP     37
CONECT      C1     4 C2   O1   C5   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   CP   H4  
CONECT      C5     4 C1   C4  1H5  2H5  
CONECT      CP     4 C4   OP  1HP  2HP  
CONECT      O1     2 C1   PA  
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      OP     2 CP   P   
CONECT      P      4 OP   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      PA     4 O1   O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1HP     1 CP  
CONECT     2HP     1 CP  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
END
HET    PCP             37
HETSYN     PCP CARBOXYLIC PRPP; CPRPP
HETNAM     PCP 1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-
HETNAM   2 PCP BETA-CYCLOPENTANE-METHANOL-5-PHOSPHATE
FORMUL      PCP    C6 H15 O13 P3

RESIDUE   PCQ     24
CONECT     CL1     1 C3  
CONECT     CL2     1 C5  
CONECT      O1     2 C4   HO1 
CONECT      C1     3 C2   C6   C1' 
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3CL1   C2   C4  
CONECT      C4     3 O1   C3   C5  
CONECT      C5     3CL2   C4   C6  
CONECT      C6     3 C1   C5  1H6  
CONECT     CL3     1 C3' 
CONECT     CL4     1 C5' 
CONECT      O1'    2 C4' HO1' 
CONECT      C1'    3 C1   C2'  C6' 
CONECT      C2'    3 C1'  C3' 1H2' 
CONECT      C3'    3CL3   C2'  C4' 
CONECT      C4'    3 O1'  C3'  C5' 
CONECT      C5'    3CL4   C4'  C6' 
CONECT      C6'    3 C1'  C5' 1H6' 
CONECT     1H2     1 C2  
CONECT     1H6     1 C6  
CONECT      HO1    1 O1  
CONECT     1H6'    1 C6' 
CONECT     1H2'    1 C2' 
CONECT     HO1'    1 O1' 
END
HET    PCQ             24
HETNAM     PCQ 3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL
FORMUL      PCQ    C12 H6 O2 CL4

RESIDUE   PCR     16
CONECT      CB     4 CG  1HB  2HB  3HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CE1    3 CD1  CZ  1HE1 
CONECT      CD2    3 CG   CE2 1HD2 
CONECT      CE2    3 CD2  CZ  1HE2 
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ  1HO  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     1HD1    1 CD1 
CONECT     1HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     1HD2    1 CD2 
CONECT     1HO     1 OH  
END
HET    PCR             16
HETNAM     PCR P-CRESOL
FORMUL      PCR    C7 H8 O1

RESIDUE   PCS     25
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    CT  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      O      1 C   
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CZ     3 CE2  CE1  HZ  
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CT     4 C   CL1  1HT  2HT  
CONECT     CL1     1 CT  
CONECT      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HT     1 CT  
CONECT     2HT     1 CT  
END
HET    PCS             25
HETNAM     PCS PHENYLALANYLMETHYLCHLORIDE
FORMUL      PCS    C10 H12 N1 O1 CL1

RESIDUE   PCT     14
CONECT      P      4 O1P  O2P  O3P  C1P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C1P    4 P    C1  1H1P 2H1P 
CONECT      C1     3 C1P  O1   N1  
CONECT      O1     1 C1  
CONECT      N1     3 C1  1HN1 2HN1 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    PCT             14
HETNAM     PCT PHOSPHONOACETAMIDE
FORMUL      PCT    C2 H6 N1 O4 P1

RESIDUE   PCU     89
CONECT     CU      4 N A  N B  N C  N D 
CONECT      N A    3CU    C1A  C4A 
CONECT      C1A    3 N A  C2A  C5D 
CONECT      C2A    3 C1A  C3A  H2A 
CONECT      C3A    3 C2A  C4A  H3A 
CONECT      C4A    3 N A  C3A  C5A 
CONECT      C5A    3 C4A  C6A  C1B 
CONECT      C6A    3 C5A  C7A  C0A 
CONECT      C7A    3 C6A  C8A  H7A 
CONECT      C8A    3 C7A  NPA  H8A 
CONECT      NPA    3 C8A  C9A  CMA 
CONECT      CMA    4 NPA 1HMA 2HMA 3HMA 
CONECT      C9A    3 NPA  C0A  H9A 
CONECT      C0A    3 C6A  C9A  H0A 
CONECT      N B    3CU    C1B  C4B 
CONECT      C1B    3 C5A  N B  C2B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 N B  C3B  C5B 
CONECT      C5B    3 C4B  C6B  C1C 
CONECT      C6B    3 C5B  C7B  C0B 
CONECT      C7B    3 C6B  C8B  H7B 
CONECT      C8B    3 C7B  NPB  H8B 
CONECT      NPB    3 C8B  C9B  CMB 
CONECT      CMB    4 NPB 1HMB 2HMB 3HMB 
CONECT      C9B    3 NPB  C0B  H9B 
CONECT      C0B    3 C6B  C9B  H0B 
CONECT      N C    3CU    C1C  C4C 
CONECT      C1C    3 C5B  N C  C2C 
CONECT      C2C    3 C1C  C3C  H2C 
CONECT      C3C    3 C2C  C4C  H3C 
CONECT      C4C    3 N C  C3C  C5C 
CONECT      C5C    3 C4C  C6C  C1D 
CONECT      C6C    3 C5C  C7C  C0C 
CONECT      C7C    3 C6C  C8C  H7C 
CONECT      C8C    3 C7C  NPC  H8C 
CONECT      NPC    3 C8C  C9C  CMC 
CONECT      CMC    4 NPC 1HMC 2HMC 3HMC 
CONECT      C9C    3 NPC  C0C  H9C 
CONECT      C0C    3 C6C  C9C  H0C 
CONECT      N D    3CU    C1D  C4D 
CONECT      C1D    3 C5C  N D  C2D 
CONECT      C2D    3 C1D  C3D  H2D 
CONECT      C3D    3 C2D  C4D  H3D 
CONECT      C4D    3 N D  C3D  C5D 
CONECT      C5D    3 C1A  C4D  C6D 
CONECT      C6D    3 C5D  C7D  C0D 
CONECT      C7D    3 C6D  C8D  H7D 
CONECT      C8D    3 C7D  NPD  H8D 
CONECT      NPD    3 C8D  C9D  CMD 
CONECT      CMD    4 NPD 1HMD 2HMD 3HMD 
CONECT      C9D    3 NPD  C0D  H9D 
CONECT      C0D    3 C6D  C9D  H0D 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H7A    1 C7A 
CONECT      H8A    1 C8A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT      H9A    1 C9A 
CONECT      H0A    1 C0A 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H7B    1 C7B 
CONECT      H8B    1 C8B 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      H9B    1 C9B 
CONECT      H0B    1 C0B 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H7C    1 C7C 
CONECT      H8C    1 C8C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      H9C    1 C9C 
CONECT      H0C    1 C0C 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
CONECT      H7D    1 C7D 
CONECT      H8D    1 C8D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      H9D    1 C9D 
CONECT      H0D    1 C0D 
END
HET    PCU             89
HETNAM     PCU CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN
FORMUL      PCU    C44 H36 N8 CU1 4+

RESIDUE   PCV     27
CONECT      N1     3 C8   C7   C1  
CONECT      C8     3 N1   O1   C9  
CONECT      O1     1 C8  
CONECT      C9     4 C8   C7  1HC9 2HC9 
CONECT      C7     4 N1   C9  1HC7 2HC7 
CONECT      C1     4 N1   C2   C3   HC1 
CONECT      C2     3 C1   C4   O3  
CONECT      C4     4 C2   C5  1HC4 2HC4 
CONECT      C5     4 C4   N2  1HC5 2HC5 
CONECT      N2     3 C5  1HN2 2HN2 
CONECT      O3     2 C2   HO3 
CONECT      C3     3 C1   O2   O4  
CONECT      O2     1 C3  
CONECT      O4     2 C3   HO4 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC1    1 C1  
xxCONECT      HO4    1 O4  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HO3    1 O3  
END
HET    PCV             27
HETSYN     PCV PROCLAVAMINIC ACID
HETNAM     PCV 5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC
HETNAM   2 PCV ACID
FORMUL      PCV    C8 H13 N2 O4

RESIDUE   PCW    139
CONECT      C1     4 O3P 1H1  2H1   C2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      C3     4 C2  1H3  2H3   O3  
CONECT      C4     4 O4P 1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   N   
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
CONECT      C11    3 O3   O11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C31    3 O2   O31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  C39 
CONECT      C39    3 C38  H39  C40 
CONECT      C40    3 C39  H40  C41 
CONECT      C41    4 C40 1H41 2H41  C42 
CONECT      C42    4 C41 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43  C44 
CONECT      C44    4 C43 1H44 2H44  C45 
CONECT      C45    4 C44 1H45 2H45  C46 
CONECT      C46    4 C45 1H46 2H46  C47 
CONECT      C47    4 C46 1H47 2H47  C48 
CONECT      C48    4 C47 1H48 2H48 3H48 
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    2 H1P  P   
CONECT      O2P    1 P   
CONECT      O3P    2 C1   P   
CONECT      O4P    2 C4   P   
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      H1P    1 O1P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    PCW            139
HETSYN     PCW (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-
HETSYN   2 PCW OCTADECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-
HETSYN   3 PCW 1-AMINIUM-4-OXIDE
HETNAM     PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PCW    C44 H85 N1 O8 P1 1+

RESIDUE   PCX     31
CONECT      N1     3 C8   C7   C1  
CONECT      C1     4 N1   C2   C3   H1  
CONECT      C2     4 C1   C4  1H2C 2H2C 
CONECT      C4     4 C2   C5  1H4C 2H4C 
CONECT      C5     4 C4   N2  1H5C 2H5C 
CONECT      N2     3 C5   C6   H2  
CONECT      C6     3 N2   N3   N4  
CONECT      N3     3 C6  1H3N 2H3N 
CONECT      N4     1 C6  
CONECT      C3     3 C1   O1   O2  
CONECT      O1     1 C3  
CONECT      O2     2 C3   HA  
CONECT      C8     3 N1   O4   C9  
CONECT      C9     4 C8   C7  1H9C 2H9C 
CONECT      O4     1 C8  
CONECT      C7     4 N1   C9  1H7C 2H7C 
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H2     1 N2  
CONECT     1H3N    1 N3  
CONECT     2H3N    1 N3  
xxCONECT      HA     1 O2  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
END
HET    PCX             31
HETNAM     PCX DEOXYGUANIDINOPROCLAVAMINIC ACID
FORMUL      PCX    C9 H15 N4 O3

RESIDUE   PCY     78
CONECT      C1     3 N2   N4   O5  
CONECT      N2     3 C1   C3   H2  
CONECT      C3     4 N2   C6   C7   C8  
CONECT      N4     3 C1   C9   C10 
CONECT      O5     1 C1  
CONECT      C6     4 C3   C11  O12  H6  
CONECT      C7     4 C3   C13  O14  C15 
CONECT      C8     4 C3   N16  C17  H8  
CONECT      C9     4 N4  1H9  2H9  3H9  
CONECT      C10    4 N4  1H10 2H10 3H10 
CONECT      C11    4 C6  1H11 2H11 3H11 
CONECT      O12    2 C6   H12 
CONECT      C13    4 C7  1H13 2H13 3H13 
CONECT      O14    2 C7   H14 
CONECT      C15    4 C7   C17  C18  O19 
CONECT      N16    3 C8  1H16 2H16 
CONECT      C17    4 C8   C15  N20  H17 
CONECT      C18    4 C15  O21 1H18 2H18 
CONECT      O19    2 C15  H19 
CONECT      N20    3 C17  C22  H20 
CONECT      O21    2 C18  C23 
CONECT      C22    3 N20  C24  C25 
CONECT      C23    3 O21  O26  C27 
CONECT      C24    3 C22  C28  H24 
CONECT      C25    3 C22  C29  H25 
CONECT      O26    1 C23 
CONECT      C27    3 C23  C30  C31 
CONECT      C28    3 C24  C32  C33 
CONECT      C29    3 C25  C33  H29 
CONECT      C30    3 C27  C34  C35 
CONECT      C31    3 C27  O36  C37 
CONECT      C32    3 C28  C38  O39 
CONECT      C33    3 C28  C29  H33 
CONECT      C34    4 C30 1H34 2H34 3H34 
CONECT      C35    3 C30  C40  H35 
CONECT      O36    2 C31  H36 
CONECT      C37    3 C31  C40  H37 
CONECT      C38    4 C32 1H38 2H38 3H38 
CONECT      O39    1 C32 
CONECT      C40    3 C35  C37  H40 
CONECT      H2     1 N2  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H12    1 O12 
CONECT      H14    1 O14 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 O19 
CONECT      H20    1 N20 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H29    1 C29 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 O36 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H40    1 C40 
END
HET    PCY             78
HETNAM     PCY PACTAMYCIN
FORMUL      PCY    C28 H38 N4 O8

RESIDUE   PCZ     42
CONECT      O1     1 C1  
CONECT      C1     3 O1   C2   O11 
CONECT      C2     4 C1   C3   N8   H2  
CONECT      C3     4 C2   N7   S1   H3  
CONECT      C5     3 C52  C51  C6  
CONECT      C51    3 C5  1H51 2H51 
CONECT      C52    4 C5   S1  1H52 2H52 
CONECT      C6     3 C5   C61  N7  
CONECT      C61    3 C6   O63  O62 
CONECT      O62    1 C61 
CONECT      O63    2 C61  H63 
CONECT      N7     2 C3   C6  
CONECT      N8     3 C2   C9   H8  
CONECT      C9     3 N8   O91  C10 
CONECT      O91    1 C9  
CONECT      C10    3 C9   N11  C14 
CONECT      N11    2 C10  O12 
CONECT      O12    2 N11  C13 
CONECT      C13    4 O12 1H13 2H13 3H13 
CONECT      C14    3 C10  C15  N18 
CONECT      C15    3 C14  S16  H15 
CONECT      S16    2 C15  C17 
CONECT      C17    3 S16  N18  N19 
CONECT      N18    2 C14  C17 
CONECT      N19    3 C17 1H19 2H19 
CONECT      S1     2 C3   C52 
CONECT      O11    2 C1   HO' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H8     1 N8  
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
xxCONECT      H63    1 O63 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H15    1 C15 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT      HO'    1 O11 
END
HET    PCZ             42
HETNAM     PCZ PCNOTAXIME GROUP
FORMUL      PCZ    C14 H15 N5 O6 S2

RESIDUE   PD       1
CONECT     PD      0
END
HET    PD               1
HETNAM     PD  PALLADIUM ION
FORMUL      PD     PD1 2+

RESIDUE   PD1     79
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   N1  1H2  2H2  
CONECT      C3     4 C4  1H3  2H3  3H3  
CONECT      C4     4 C3   N1  1H4  2H4  
CONECT      C5     4 C6   N1  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   N2  1H8  2H8  
CONECT      C9     3 N2   N3   N4  
CONECT      C10    3 C11  N3   H10 
CONECT      C11    3 C10  C12  C13 
CONECT      C12    3 C11  N4   N5  
CONECT      C13    3 C11  C14  H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    3 C14  N5   N6  
CONECT      C16    3 C14  C17  C21 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  O1  
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  O2  
CONECT      C21    3 C16  C20  H21 
CONECT      C22    4 O1  1H22 2H22 3H22 
CONECT      C23    4 O2  1H23 2H23 3H23 
CONECT      C24    3 N6   N7   O3  
CONECT      C25    4 C26  C27  C28  N7  
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C28    4 C25 1H28 2H28 3H28 
CONECT      N1     3 C2   C4   C5  
CONECT      N2     3 C8   C9   HN2 
CONECT      N3     2 C9   C10 
CONECT      N4     2 C9   C12 
CONECT      N5     2 C12  C15 
CONECT      N6     3 C15  C24  HN6 
CONECT      N7     3 C24  C25  HN7 
CONECT      O1     2 C18  C22 
CONECT      O2     2 C20  C23 
CONECT      O3     1 C24 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN2    1 N2  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    PD1             79
HETSYN     PD1 PD 173074
HETNAM     PD1 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-
HETNAM   2 PD1 DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-
HETNAM   3 PD1 UREA
FORMUL      PD1    C28 H41 N7 O3

RESIDUE   PD2     17
CONECT      O42    1 C41 
CONECT      C41    3 O42  O41  C4  
CONECT      O41    2 C41  H41 
CONECT      C4     3 C41  C5   C3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   N1   H6  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   N1   C21 
CONECT      N1     2 C6   C2  
CONECT      C21    3 C2   O21  O22 
CONECT      O21    1 C21 
CONECT      O22    2 C21  H22 
CONECT      H41    1 O41 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
xxCONECT      H22    1 O22 
END
HET    PD2             17
HETNAM     PD2 PYRIDINE-2,4-DICARBOXYLIC ACID
FORMUL      PD2    C7 H5 N1 O4

RESIDUE   PD8     38
CONECT      O1     1 C2  
CONECT      C2     3 O1   N3   C23 
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   N5   N6  
CONECT      N5     3 C4  1H5N 2H5N 
CONECT      N6     2 C4   C7  
CONECT      C7     3 N6   N8   C23 
CONECT      N8     2 C7   C9  
CONECT      C9     3 N8   C10  H9  
CONECT      C10    3 C9   C11  N22 
CONECT      C11    4 C10  N12 1H11 2H11 
CONECT      N12    3 C11  C13  H12 
CONECT      C13    3 N12  C14  C21 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  C20 
CONECT      C17    3 C16  O19  O27 
CONECT      O19    1 C17 
CONECT      C20    3 C16  C21  H20 
CONECT      C21    3 C13  C20  H21 
CONECT      N22    2 C10  C23 
CONECT      C23    3 C2   C7   N22 
CONECT      P23    4 O24  O25  O26  O27 
CONECT      O24    1 P23 
CONECT      O25    1 P23 
CONECT      O26    1 P23 
CONECT      O27    2 C17  P23 
CONECT      H3     1 N3  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 N12 
CONECT      H14    1 C14 
CONECT      H21    1 C21 
CONECT      H15    1 C15 
CONECT      H20    1 C20 
END
HET    PD8             38
HETNAM     PD8 PHOSPHORYLATED DIHYDROPTEROATE
FORMUL      PD8    C14 H11 N6 O6 P1

RESIDUE   PDA     38
CONECT      N      3 C4A  CA   HN  
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3A  C4  
CONECT      O3A    2 C3   HOA 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 N    C4  1H4A 2H4A 
CONECT      C5     3 C4   C5A  C6  
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P    HO2 
CONECT      OP3    2 P    HO3 
CONECT      C6     3 N1   C5   H6  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT      HN     1 N   
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HOA    1 O3A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      HO2    1 OP2 
xxCONECT      HO3    1 OP3 
CONECT      H6     1 C6  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HO     1 O   
END
HET    PDA             38
HETSYN     PDA PYRIDOXYL-ALANINE-5-PHOSPHATE
HETNAM     PDA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 PDA YLMETHYL)-AMINO]-PROPIONIC ACID
FORMUL      PDA    C11 H17 N2 O7 P1

RESIDUE   PDC     17
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   C8  
CONECT      C7     3 C2   O1   O2  
CONECT      O1     1 C7  
CONECT      O2     2 C7   HO2 
CONECT      C8     3 C6   O3   O4  
CONECT      O3     1 C8  
CONECT      O4     2 C8   HO4 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
END
HET    PDC             17
HETSYN     PDC DIPICOLINIC ACID
HETNAM     PDC PYRIDINE-2,6-DICARBOXYLIC ACID
FORMUL      PDC    C7 H5 N1 O4

RESIDUE   PDD     38
CONECT      N      3 C4A  CA   HN  
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3A  C4  
CONECT      O3A    2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 N    C4  1H4A 2H4A 
CONECT      C5     3 C4   C5A  C6  
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      C6     3 N1   C5   H6  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    PDD             38
HETNAM     PDD N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE
FORMUL      PDD    C11 H17 N2 O7 P1

RESIDUE   PDE     41
CONECT      P1     4 O1   O2   O3   C8  
CONECT      O1     2 P1   C1  
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      C8     4 P1   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  N2   O6  
CONECT      N2     3 C11  C12  HN2 
CONECT      O6     1 C11 
CONECT      C12    4 N2   C1D  C13  H12 
CONECT      C1D    4 C12 1H1D 2H1D 3H1D 
CONECT      C13    3 C12  O7   O8  
CONECT      O7     1 C13 
CONECT      O8     2 C13  HO8 
CONECT      C1     3 O1   C2   C6  
CONECT      C2     3 C1   C3   HC2 
CONECT      C6     3 C1   C5   HC6 
CONECT      C4     3 C5   C3   N1  
CONECT      C5     3 C6   C4   HC5 
CONECT      C3     3 C2   C4   HC3 
CONECT      N1     3 C4   O4   O5  
CONECT      O4     1 N1  
CONECT      O5     1 N1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
xxCONECT      HO2    1 O2  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN2    1 N2  
CONECT      H12    1 C12 
CONECT     1H1D    1 C1D 
CONECT     2H1D    1 C1D 
CONECT     3H1D    1 C1D 
xxCONECT      HO8    1 O8  
END
HET    PDE             41
HETNAM     PDE PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE
FORMUL      PDE    C13 H17 N2 O8 P1

RESIDUE   PDG     44
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   NA  1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5  1H5A 2H5A  OP4 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P    HP2 
CONECT      OP3    2 P    HP3 
CONECT      NA     3 C4A  CAA  HNA 
CONECT      CAA    4 NA   CBA  HAA  CA  
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    4 CBA  CDA 1HGA 2HGA 
CONECT      CDA    3 CGA  OE1  OE2 
CONECT      OE1    2 CDA  HE1 
CONECT      OE2    1 CDA 
CONECT      CA     3 CAA  OA   OXT 
CONECT      OA     1 CA  
CONECT      OXT    2 CA   HXT 
xxCONECT      HE1    1 OE1 
CONECT     1HGA    1 CGA 
CONECT     2HGA    1 CGA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT      HAA    1 CAA 
CONECT      HNA    1 NA  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HO3    1 O3  
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      HP2    1 OP2 
xxCONECT      HP3    1 OP3 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
xxCONECT      HXT    1 OXT 
END
HET    PDG             44
HETSYN     PDG N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PDG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN
HETNAM   2 PDG -4-YL}METHYL)-D-GLUTAMIC ACID
FORMUL      PDG    C13 H19 N2 O9 P1

RESIDUE   PDH     24
CONECT      C      4 O    CA   H1   H2  
CONECT      O      2 C    HO  
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA   HN   H   
CONECT      CB     4 CA   CG  1HB  2HB  
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      H1     1 C   
CONECT      H2     1 C   
CONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     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 N   
CONECT      H      1 N   
END
HET    PDH             24
HETSYN     PDH D-PHENYLALANINOL
HETNAM     PDH (2S)-2-AMINO-3-PHENYL-1-PROPANOL
FORMUL      PDH    C9 H13 N1 O1

RESIDUE   PDI     18
CONECT      O3P    23HOP  P   
CONECT      P      4 O3P  O1P  O2P  OA  
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      OA     2 P    CA  
CONECT      CA     4 OA   HA1  HA2  CB  
CONECT      CB     4 CA   HB1  HB2  CG  
CONECT      CG     4 CB   HG1  HG2  OG  
CONECT      OG     2 CG   HGT 
CONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
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      HGT    1 OG  
END
HET    PDI             18
HETNAM     PDI PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER
FORMUL      PDI    C3 H9 O5 P1

RESIDUE   PDL     38
CONECT      N      3 C4A  CA   HN  
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3A  C4  
CONECT      O3A    2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 N    C4  1H4A 2H4A 
CONECT      C5     3 C4   C5A  C6  
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      C6     3 N1   C5   H6  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    PDL             38
HETNAM     PDL N-(5'-PHOSPHOPYRIDOXYL)-L-ALANINE
FORMUL      PDL    C11 H17 N2 O7 P1

RESIDUE   PDM     37
CONECT      CP1    3 CP2  CP6  NP1 
CONECT      CP2    3 CP1  CP3  HP2 
CONECT      CP3    3 CP2  CP4  HP3 
CONECT      CP4    3 CP3  CP5  NP2 
CONECT      CP5    3 CP4  CP6  HP5 
CONECT      CP6    3 CP1  CP5  HP6 
CONECT      CP7    4 CP8  NP2  OP3  HP7 
CONECT      CP8    4 CP7  CP9 1HP8 2HP8 
CONECT      CP9    4 CP8  C10 1HP9 2HP9 
CONECT      C10    3 CP9  OP4  OP5 
CONECT      C11    3 NP1  OP1  C12 
CONECT      NP1    3 CP1  C11  C14 
CONECT      NP2    3 CP4  CP7 NHP2 
CONECT      OP1    1 C11 
CONECT      OP2    1 C14 
CONECT      OP3    2 CP7 OHP3 
CONECT      OP4    2 C10 OHP4 
CONECT      OP5    1 C10 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C14    3 NP1  OP2  C13 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HP2    1 CP2 
CONECT      HP3    1 CP3 
CONECT      HP5    1 CP5 
CONECT      HP6    1 CP6 
CONECT     NHP2    1 NP2 
CONECT      HP7    1 CP7 
CONECT     OHP3    1 OP3 
CONECT     1HP8    1 CP8 
CONECT     2HP8    1 CP8 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     OHP4    1 OP4 
END
HET    PDM             37
HETSYN     PDM PARA-PHENYL DIMALEMIDE
HETNAM     PDM 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-
HETNAM   2 PDM HYDROXY-BUTYRIC ACID
FORMUL      PDM    C14 H16 N2 O5

RESIDUE   PDN     52
CONECT      C1     3 C2   C10 1HC  
CONECT      C2     3 C1   C3  2HC  
CONECT      C3     3 C2   C4   O1  
CONECT      C4     3 C3   C5  4HC  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     4 C6   C8  1HC7 2HC7 
CONECT      C8     4 C7   C9   C14 8HC  
CONECT      C9     4 C8   C10  C11 9HC  
CONECT      C10    4 C1   C5   C9   C19 
CONECT      C11    3 C9   C12  O2  
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15 1HC4 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  O3  
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    3 C17  C21  O4  
CONECT      C21    3 C20  O5  2HC1 
CONECT      O1     1 C3  
CONECT      O2     1 C11 
CONECT      O3     2 C17 3HO  
CONECT      O4     2 C20 4HO  
CONECT      O5     2 C21 5HO  
CONECT     1HC     1 C1  
CONECT     2HC     1 C2  
CONECT     4HC     1 C4  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     8HC     1 C8  
CONECT     9HC     1 C9  
CONECT     1HC4    1 C14 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3HO     1 O3  
CONECT     2HC1    1 C21 
CONECT     4HO     1 O4  
CONECT     5HO     1 O5  
END
HET    PDN             52
HETSYN     PDN PREDNISONE; 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-
HETSYN   2 PDN TRIONE; 1-CORTISONE; DEHYDROCORTISONE
HETNAM     PDN 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE
FORMUL      PDN    C21 H26 O5

RESIDUE   PDO     13
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
END
HET    PDO             13
HETNAM     PDO 1,3-PROPANDIOL
FORMUL      PDO    C3 H8 O2

RESIDUE   PDP     31
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    3 C4   O4A  H4A 
CONECT      O4A    1 C4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O5A 1H5A 2H5A 
CONECT      O5A    2 C5A  PA  
CONECT      PA     4 O5A  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O3A    2 PA   PB  
CONECT      O2A    2 PA  2HOA 
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
END
HET    PDP             31
HETNAM     PDP PYRIDOXAL-5'-DIPHOSPHATE
FORMUL      PDP    C8 H11 N1 O9 P2

RESIDUE   PDS     61
CONECT      O14    1 C6  
CONECT      C6     3 O14  C2   N13 
CONECT      N13    3 C6   C12 HN13 
CONECT      C12    3 N13  C5   O20 
CONECT      O20    1 C12 
CONECT      C2     3 C6   C1   C5  
CONECT      C5     3 C12  C2   C11 
CONECT      C11    3 C5   C18  C19 
CONECT      C18    3 C11  C24  C23 
CONECT      C24    3 C18  C29  H24 
CONECT      C29    3 C24  C31  H29 
CONECT      C31    3 C29  C28  H31 
CONECT      C28    3 C31  C23  H28 
CONECT      C23    3 C18  C28  N25 
CONECT      N25    3 C23  C19 HN25 
CONECT      C19    3 C11  N25  C26 
CONECT      C26    4 C19 1H26 2H26 3H26 
CONECT      C1     3 C2   C3   C4  
CONECT      C3     3 C1   C7   C8  
CONECT      C8     3 C3   C16  H8  
CONECT      C16    3 C8   C21  H16 
CONECT      C7     3 C3   C15  N9  
CONECT      C15    3 C7   C21  H15 
CONECT      C21    3 C16  C15  H21 
CONECT      N9     3 C7   C17  C4  
CONECT      C4     3 C1   N9   C10 
CONECT      C10    4 C4  1H10 2H10 3H10 
CONECT      C17    4 N9   C22 1H17 2H17 
CONECT      C22    4 C17  C27 1H22 2H22 
CONECT      C27    4 C22  N30 1H27 2H27 
CONECT      N30    3 C27  C33  C32 
CONECT      C32    4 N30 1H32 2H32 3H32 
CONECT      C33    4 N30 1H33 2H33 3H33 
CONECT     HN13    1 N13 
CONECT      H24    1 C24 
CONECT      H29    1 C29 
CONECT      H31    1 C31 
CONECT      H28    1 C28 
CONECT     HN25    1 N25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H8     1 C8  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H21    1 C21 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
END
HET    PDS             61
HETNAM     PDS 3-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-INDOL-3-YL}
HETNAM   2 PDS -4-(2-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      PDS    C27 H28 N4 O2

RESIDUE   PDT     13
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C1     4 C2   S1  1H1  2H1  
CONECT      S1     2 C1   HS1 
CONECT      C3     4 C2   S2  1H3  2H3  
CONECT      S2     2 C3   HS2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HS1    1 S1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HS2    1 S2  
END
HET    PDT             13
HETNAM     PDT 1,3-PROPANEDITHIOL
FORMUL      PDT    C3 H8 S2

RESIDUE   PDU     42
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
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   C5A 
CONECT      C5A    4 C5   C5B 1H5A 2H5A 
CONECT      C5B    4 C5A  C5M 1H5B 2H5B 
CONECT      C5M    4 C5B 1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H2*    1 C2* 
CONECT      H3T    1 O3* 
END
HET    PDU             42
HETNAM     PDU 5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE
FORMUL      PDU    C12 H19 N2 O8 P1

RESIDUE   PDX     32
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  1H6C 2H6C 
CONECT      O1     2 C1   HA  
CONECT      O2     2 C2   S   
CONECT      O3     2 C3   S*  
CONECT      O4     2 C4   HB  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S    H3S 
CONECT     O1S*    1 S*  
CONECT     O2S*    1 S*  
CONECT     O3S*    2 S*   HO' 
CONECT      S      4 O2   O1S  O2S  O3S 
CONECT      S*     4 O3  O1S* O2S* O3S* 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HA     1 O1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HB     1 O4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT      H3S    1 O3S 
CONECT      HO'    1O3S* 
END
HET    PDX             32
HETNAM     PDX 2,3-DI-O-SULFO-ALPHA-D-GLUCOPYRANOSE
FORMUL      PDX    C6 H12 O12 S2

RESIDUE   PE0     17
CONECT      C1     3 C4   C2   N4  
CONECT      C4     3 C1   O4   N2  
CONECT      O4     1 C4  
CONECT      N2     3 C4   C3   HN2 
CONECT      C3     3 N2   N6   N1  
CONECT      N6     3 C3  1HN6 2HN6 
CONECT      N1     2 C3   C2  
CONECT      C2     3 C1   N1   N3  
CONECT      N3     2 C2   C6  
CONECT      C6     3 N3   C5   H6  
CONECT      C5     3 C6   N4   H5  
CONECT      N4     2 C1   C5  
CONECT      HN2    1 N2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    PE0             17
HETNAM     PE0 PTERINE
FORMUL      PE0    C6 H5 N5 O1

RESIDUE   PE1     47
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   H3  
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O3P    1 P   
CONECT      N      3 C4A  CA   H   
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HB  
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     4 CG   CE  1HDC 2HDC 
CONECT      CE     4 CD   NZ  1HEC 2HEC 
CONECT      OXT    1 C   
CONECT      NZ     3 CE  1HZN 2HZN 
CONECT      H6     1 C6  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H3     1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      H      1 N   
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HB     1 O   
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT     1HZN    1 NZ  
CONECT     2HZN    1 NZ  
END
HET    PE1             47
HETSYN     PE1 PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PE1 N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]
HETNAM   2 PE1 PYRIDIN-4-YL}METHYL)-L-LYSINE
FORMUL      PE1    C14 H22 N3 O7 P1

RESIDUE   PE2     33
CONECT      C2     3 N3   N2   N1  
CONECT      C4     3 C5   N9   N3  
CONECT      C5     3 C4   C6   N7  
CONECT      C4*    4 O4*  C2* 1H4* 2H4* 
CONECT      O4*    2 C4* *HO4 
CONECT      C3*    4 O3*  C2* 1H3* 2H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C4*  C3*  C12  H2* 
CONECT      C12    4 C2*  C1* 1H12 2H12 
CONECT      C1*    4 C12  N9  1H1* 2H1* 
CONECT      N9     3 C4   C1*  C8  
CONECT      N3     2 C2   C4  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   C6   HN1 
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     *HO4    1 O4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H2*    1 C2* 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
END
HET    PE2             33
HETNAM     PE2 9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE
FORMUL      PE2    C10 H15 N5 O3

RESIDUE   PE3    101
CONECT      O43    2 H43  C42 
CONECT      C42    4 O43 1H42 2H42  C41 
CONECT      C41    4 C42 1H41 2H41  O40 
CONECT      O40    2 C41  C39 
CONECT      C39    4 O40 1H39 2H39  C38 
CONECT      C38    4 C39 1H38 2H38  O37 
CONECT      O37    2 C38  C36 
CONECT      C36    4 O37 1H36 2H36  C35 
CONECT      C35    4 C36 1H35 2H35  O34 
CONECT      O34    2 C35  C33 
CONECT      C33    4 O34 1H33 2H33  C32 
CONECT      C32    4 C33 1H32 2H32  O31 
CONECT      O31    2 C32  C30 
CONECT      C30    4 O31 1H30 2H30  C29 
CONECT      C29    4 C30 1H29 2H29  O28 
CONECT      O28    2 C29  C27 
CONECT      C27    4 O28 1H27 2H27  C26 
CONECT      C26    4 C27 1H26 2H26  O25 
CONECT      O25    2 C26  C24 
CONECT      C24    4 O25 1H24 2H24  C23 
CONECT      C23    4 C24 1H23 2H23  O22 
CONECT      O22    2 C23  C21 
CONECT      C21    4 O22 1H21 2H21  C20 
CONECT      C20    4 C21 1H20 2H20  O19 
CONECT      O19    2 C20  C18 
CONECT      C18    4 O19 1H18 2H18  C17 
CONECT      C17    4 C18 1H17 2H17  O16 
CONECT      O16    2 C17  C15 
CONECT      C15    4 O16 1H15 2H15  C14 
CONECT      C14    4 C15 1H14 2H14  O13 
CONECT      O13    2 C14  C12 
CONECT      C12    4 O13 1H12 2H12  C11 
CONECT      C11    4 C12 1H11 2H11  O10 
CONECT      O10    2 C11  C9  
CONECT      C9     4 O10 1H9  2H9   C8  
CONECT      C8     4 C9  1H8  2H8   O7  
CONECT      O7     2 C8   C6  
CONECT      C6     4 O7  1H6  2H6   C5  
CONECT      C5     4 C6  1H5  2H5   O4  
CONECT      O4     2 C5   C3  
CONECT      C3     4 O4  1H3  2H3   C2  
CONECT      C2     4 C3  1H2  2H2   O1  
CONECT      O1     2 C2   HO1 
CONECT      H43    1 O43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO1    1 O1  
END
HET    PE3            101
HETSYN     PE3 POLYETHYLENE GLYCOL
HETNAM     PE3 3,6,9,12,15,18,21,24,27,30,33,36,39-
HETNAM   2 PE3 TRIDECAOXAHENTETRACONTANE-1,41-DIOL
FORMUL      PE3    C28 H58 O15

RESIDUE   PE4     58
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1  1H1  2H1   C2  
CONECT      C2     4 C1  1H2  2H2   O2  
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   O3  
CONECT      O3     2 C4   C5  
CONECT      C5     4 O3  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   O4  
CONECT      O4     2 C6   C7  
CONECT      C7     4 O4  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   O5  
CONECT      O5     2 C8   C9  
CONECT      C9     4 O5  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  O6  
CONECT      O6     2 C10  C11 
CONECT      C11    4 O6  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  O7  
CONECT      O7     2 C12  C13 
CONECT      C13    4 O7  1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  O8  
CONECT      O8     2 C14  C15 
CONECT      C15    4 O8  1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    PE4             58
HETSYN     PE4 POLYETHYLENE GLYCOL PEG4000
HETNAM     PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-
HETNAM   2 PE4 ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL
FORMUL      PE4    C16 H34 O8

RESIDUE   PE5     65
CONECT      C48    4 C50 1H48 2H48 3H48 
CONECT      C50    4 C48  O1  1H50 2H50 
CONECT      O1     2 C50  C1  
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   O2  1H2  2H2  
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   C4  1H3  2H3  
CONECT      C4     4 C3   O3  1H4  2H4  
CONECT      O3     2 C4   C5  
CONECT      C5     4 O3   C6  1H5  2H5  
CONECT      C6     4 C5   O4  1H6  2H6  
CONECT      O4     2 C6   C7  
CONECT      C7     4 O4   C8  1H7  2H7  
CONECT      C8     4 C7   O5  1H8  2H8  
CONECT      O5     2 C8   C9  
CONECT      C9     4 O5   C10 1H9  2H9  
CONECT      C10    4 C9   O6  1H10 2H10 
CONECT      O6     2 C10  C11 
CONECT      C11    4 O6   C12 1H11 2H11 
CONECT      C12    4 C11  O7  1H12 2H12 
CONECT      O7     2 C12  C13 
CONECT      C13    4 O7   C14 1H13 2H13 
CONECT      C14    4 C13  O8  1H14 2H14 
CONECT      O8     2 C14  C15 
CONECT      C15    4 O8   C16 1H15 2H15 
CONECT      C16    4 C15  O52 1H16 2H16 
CONECT      O52    2 C16  H52 
CONECT      H52    1 O52 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
END
HET    PE5             65
HETSYN     PE5 2-(2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-
HETSYN   2 PE5 ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, POLYETHYLENE
HETSYN   3 PE5 GLYCOL PEG400
HETNAM     PE5 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL
FORMUL      PE5    C18 H38 O9

RESIDUE   PE6     50
CONECT      C3     4 O2   C4  1H3  2H3  
CONECT      O2     2 C3   P1  
CONECT      P1     4 O2  1OP  2OP  3OP  
CONECT     1OP     1 P1  
CONECT     2OP     2 P1  2HOP 
CONECT      C4     4 C3   O5  1H4  2H4  
CONECT      O5     2 C4   C6  
CONECT      C6     4 O5   C7  1H6  2H6  
CONECT      C7     4 C6   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     4 O8   C10 1H9  2H9  
CONECT      C10    4 C9   O11 1H10 2H10 
CONECT      O11    2 C10  C12 
CONECT      O20    2 C19  H20 
CONECT      C19    4 O20  C18 1H19 2H19 
CONECT      C18    4 C19  O17 1H18 2H18 
CONECT      O17    2 C18  C16 
CONECT      C16    4 O17  C15 1H16 2H16 
CONECT      C15    4 C16  O14 1H15 2H15 
CONECT      O14    2 C15  C13 
CONECT      C13    4 O14  C12 1H13 2H13 
CONECT      C12    4 O11  C13 1H12 2H12 
CONECT     3OP     2 P1  3HOP 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H20    1 O20 
xxCONECT     2HOP    12OP  
xxCONECT     3HOP    13OP  
END
HET    PE6             50
HETNAM     PE6 PHOSPHORYL-HEXAETHYLENE GLYCOL
FORMUL      PE6    C12 H27 O10 P1

RESIDUE   PE7     52
CONECT      S1     2 C2   HS  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     4 C2   O4  1H3  2H3  
CONECT      O4     2 C3   C5  
CONECT      C5     4 O4   C6  1H5  2H5  
CONECT      C6     4 C5   O7  1H6  2H6  
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C9  1H8  2H8  
CONECT      C9     4 C8   O10 1H9  2H9  
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10  C12 1H11 2H11 
CONECT      C12    4 C11  O13 1H12 2H12 
CONECT      O13    2 C12  C14 
CONECT      C14    4 O13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      O19    2 C18  C20 
CONECT      C20    4 O19  C21 1H20 2H20 
CONECT      C21    4 C20  O22 1H21 2H21 
CONECT      O22    2 C21 2HO  
CONECT      HS     1 S1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     2HO     1 O22 
END
HET    PE7             52
HETNAM     PE7 1-DEOXY-1-THIO-HEPTAETHYLENE GLYCOL
FORMUL      PE7    C14 H30 O7 S1

RESIDUE   PE8     59
CONECT      O1     2 HO1  C2  
CONECT      C2     4 O1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   O4  
CONECT      O4     2 C3   C5  
CONECT      C5     4 O4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   O7  
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   O10 
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  O13 
CONECT      O13    2 C12  C14 
CONECT      C14    4 O13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  O16 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  O19 
CONECT      O19    2 C18  C20 
CONECT      C20    4 O19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  O22 
CONECT      O22    2 C21  C23 
CONECT      C23    4 O22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  O25 
CONECT      O25    2 C24  H25 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 O25 
END
HET    PE8             59
HETNAM     PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL
FORMUL      PE8    C16 H34 O9

RESIDUE   PE9     18
CONECT      CAA    4 CAC 1HAA 2HAA 3HAA 
CONECT      CAC    4 CAA  CAE 1HAC 2HAC 
CONECT      CAE    4 CAC  CAF 1HAE 2HAE 
CONECT      CAF    4 CAE  CAD 1HAF 2HAF 
CONECT      CAD    4 CAF  OAB 1HAD 2HAD 
CONECT      OAB    2 CAD  HAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAE    1 CAE 
CONECT     2HAE    1 CAE 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAB    1 OAB 
END
HET    PE9             18
HETNAM     PE9 PENTAN-1-OL
FORMUL      PE9    C5 H12 O1

RESIDUE   PEA     20
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  1H2  2H2  
CONECT      C1     4 C2   N   1H1  2H1  
CONECT      N      3 C1  1HN  2HN  
CONECT      H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H2'    1 C2' 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    PEA             20
HETNAM     PEA 2-PHENYLETHYLAMINE
FORMUL      PEA    C8 H11 N1

RESIDUE   PEB     83
CONECT      CHC    4 C4C  C1D 1HHC 2HHC 
CONECT      NC     3 C1C  C4C  HNC 
CONECT      C1C    3 NC   C2C  CHB 
CONECT      C2C    3 C1C  C3C  CAC 
CONECT      C3C    3 C2C  C4C  CMC 
CONECT      C4C    3 CHC  NC   C3C 
CONECT      CMC    4 C3C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C2C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC  CGC 1HBC 2HBC 
CONECT      CGC    3 CBC  O1C  O2C 
CONECT      O1C    1 CGC 
CONECT      O2C    2 CGC 2HOC 
CONECT      ND     3 HND  C1D  C4D 
CONECT      C1D    4 CHC  ND   C2D 1H1D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 ND   C3D  OD  
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    3 C3D  CBD 1HAD 
CONECT      CBD    3 CAD 1HBD 2HBD 
CONECT      OD     1 C4D 
CONECT      NA     3 HNA  C1A  C4A 
CONECT      C1A    3 NA   C2A  OA  
CONECT      C2A    4 C1A  C3A  CMA 1H2A 
CONECT      C3A    4 C2A  C4A  CAA 1H3A 
CONECT      C4A    3 NA   C3A  CHA 
CONECT      CMA    4 C2A 1HMA 2HMA 3HMA 
CONECT      CBA    4 CAA 1HBA 2HBA 3HBA 
CONECT      OA     1 C1A 
CONECT      CHA    3 C4A  C1B 1HHA 
CONECT      CAA    4 C3A  CBA 1HAA 2HAA 
CONECT      NB     2 C1B  C4B 
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 C1C  C4B 1HHB 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    4 C3B  CBB 1HAB 2HAB 
CONECT      CBB    4 CAB  CGB 1HBB 2HBB 
CONECT      CGB    3 CBB  O1B  O2B 
CONECT      O1B    1 CGB 
CONECT      O2B    2 CGB 2HOB 
CONECT      HNC    1 NC  
CONECT      HND    1 ND  
CONECT      HNA    1 NA  
CONECT     1H2A    1 C2A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1H3A    1 C3A 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     3HBA    1 CBA 
CONECT     1HHA    1 CHA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HHB    1 CHB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     2HOC    1 O2C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HHC    1 CHC 
CONECT     2HHC    1 CHC 
CONECT     1H1D    1 C1D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     2HOB    1 O2B 
END
HET    PEB             83
HETNAM     PEB PHYCOERYTHROBILIN
FORMUL      PEB    C33 H40 N4 O6

RESIDUE   PEC     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   C1  
CONECT      C1     4 SD   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
xxCONECT      HXT    1 OXT 
END
HET    PEC             30
HETNAM     PEC S,S-PENTYLTHIOCYSTEINE
FORMUL      PEC    C8 H17 N1 O2 S2

RESIDUE   PED     25
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* 1H4* 
CONECT      O4*    2 C4* 4HO* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C1*    4 C2* 1H1* 2H1* 3H1* 
CONECT      O3*    2 C3*  H3T 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H4*    1 C4* 
CONECT     4HO*    1 O4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     3H1*    1 C1* 
END
HET    PED             25
HETSYN     PED OPEN FORM OF 1'-2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
HETNAM     PED PENTANE-3,4-DIOL-5-PHOSPHATE
FORMUL      PED    C5 H13 O6 P1

RESIDUE   PEE    134
CONECT      C2     4 C1   H2   O2   C3  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      N      4 C5  1HN  2HN  3HN  
CONECT      C3     4 C2  1H3  2H3   O3  
CONECT      C4     4 O4P 1H4  2H4   C5  
CONECT      C5     4 N    C4  1H5  2H5  
CONECT      C10    3 O2   O4   C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      C30    3 O3   O5   C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  C39 
CONECT      C39    4 C38 1H39 2H39  C40 
CONECT      C40    4 C39 1H40 2H40  C41 
CONECT      C41    4 C40 1H41 2H41  C42 
CONECT      C42    4 C41 1H42 2H42  C43 
CONECT      C43    4 C42 1H43 2H43  C44 
CONECT      C44    4 C43 1H44 2H44  C45 
CONECT      C45    4 C44 1H45 2H45  C46 
CONECT      C46    4 C45 1H46 2H46  C47 
CONECT      C47    4 C46 1H47 2H47 3H47 
CONECT      O4     1 C10 
CONECT      O5     1 C30 
CONECT      O2     2 C2   C10 
CONECT      O3     2 C3   C30 
CONECT      O1P    2 HO1  P   
CONECT      O2P    1 P   
CONECT      O3P    2 C1   P   
CONECT      O4P    2 C4   P   
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      HO1    1 O1P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
END
HET    PEE            134
HETSYN     PEE D-GLYCEROL-1-[(2-AMINO-ETHYL)PHOSPHATE]-2,3-
HETSYN   2 PEE DIOCTADECANOATE, 2,3-DIOCTADECANOYL-GLYCEROL-1-[(2-
HETSYN   3 PEE AMINO-ETHYL)PHOSPHATE]
HETNAM     PEE PHOSPHATIDYLETHANOLAMINE
FORMUL      PEE    C41 H83 N1 O8 P1

RESIDUE   PEF    121
CONECT      C2     4 C1   C3   O2  1H2  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      N      3 C5  1HN  2HN  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      C4     4 C5   O4P 1H4  2H4  
CONECT      C5     4 N    C4  1H5  2H5  
CONECT      C10    3 C11  O4   O2  
CONECT      C11    4 C10  C12 2H11 1H11 
CONECT      C12    4 C11  C13 2H12 1H12 
CONECT      C13    4 C12  C14 2H13 1H13 
CONECT      C14    4 C13  C15 2H14 1H14 
CONECT      C15    4 C14  C16 2H15 1H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C16  C18 2H17 1H17 
CONECT      C18    4 C17  C19 2H18 1H18 
CONECT      C19    4 C18  C20 2H19 1H19 
CONECT      C20    4 C19  C21 2H20 1H20 
CONECT      C21    4 C20  C22 2H21 1H21 
CONECT      C22    4 C21  C23 2H22 1H22 
CONECT      C23    4 C22  C24 2H23 1H23 
CONECT      C24    4 C23  C25 2H24 1H24 
CONECT      C25    4 C24 2H25 1H25 3H25 
CONECT      C30    3 C31  O5   O3  
CONECT      C31    4 C30  C32 2H31 1H31 
CONECT      C32    4 C31  C33 2H32 1H32 
CONECT      C33    4 C32  C34 2H33 1H33 
CONECT      C34    4 C33  C35 2H34 1H34 
CONECT      C35    4 C34  C36 2H35 1H35 
CONECT      C36    4 C35  C37 2H36 1H36 
CONECT      C37    4 C36  C38 2H37 1H37 
CONECT      C38    4 C37  C39 2H38 1H38 
CONECT      C39    4 C38  C40 2H39 1H39 
CONECT      C40    4 C39  C41 2H40 1H40 
CONECT      C41    4 C40  C42 2H41 1H41 
CONECT      C42    4 C41  C43 2H42 1H42 
CONECT      C43    4 C42  C44 2H43 1H43 
CONECT      C44    4 C43  C45 2H44 1H44 
CONECT      C45    4 C44 2H45 1H45 3H45 
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   2HOP 
CONECT      O3P    2 C1   P   
CONECT      O4P    2 C4   P   
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT     2H20    1 C20 
CONECT     1H20    1 C20 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT     2H23    1 C23 
CONECT     1H23    1 C23 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     2H31    1 C31 
CONECT     1H31    1 C31 
CONECT     2H32    1 C32 
CONECT     1H32    1 C32 
CONECT     2H33    1 C33 
CONECT     1H33    1 C33 
CONECT     2H34    1 C34 
CONECT     1H34    1 C34 
CONECT     2H35    1 C35 
CONECT     1H35    1 C35 
CONECT     2H36    1 C36 
CONECT     1H36    1 C36 
CONECT     2H37    1 C37 
CONECT     1H37    1 C37 
CONECT     2H38    1 C38 
CONECT     1H38    1 C38 
CONECT     2H39    1 C39 
CONECT     1H39    1 C39 
CONECT     2H40    1 C40 
CONECT     1H40    1 C40 
CONECT     2H41    1 C41 
CONECT     1H41    1 C41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT     2H43    1 C43 
CONECT     1H43    1 C43 
CONECT     2H44    1 C44 
CONECT     1H44    1 C44 
CONECT     2H45    1 C45 
CONECT     1H45    1 C45 
xxCONECT     2HOP    1 O2P 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3H25    1 C25 
CONECT     3H45    1 C45 
CONECT     1H2     1 C2  
END
HET    PEF            121
HETSYN     PEF 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL
HETNAM     PEF DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE
FORMUL      PEF    C37 H74 N1 O8 P1

RESIDUE   PEG     17
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   O2  1H2  2H2  
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   C4  1H3  2H3  
CONECT      C4     4 C3   O4  1H4  2H4  
CONECT      O4     2 C4   HO4 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO4    1 O4  
END
HET    PEG             17
HETNAM     PEG DI(HYDROXYETHYL)ETHER
FORMUL      PEG    C4 H10 O3

RESIDUE   PEH    133
CONECT      P      4 O11  O12  O13  O14 
CONECT      N      3 C12 1HN  2HN  
CONECT      O11    2 P    C1  
CONECT      O12    2 P    C11 
CONECT      O13    2 P    HPO 
CONECT      O14    1 P   
CONECT      C11    4 O12  C12 1H11 2H11 
CONECT      C12    4 N    C11 1H12 2H12 
CONECT      C1     4 O11  C2  1H1  2H1  
CONECT      C2     4 C1   C3   O21  H2  
CONECT      C3     4 C2   O31 1H3  2H3  
CONECT      O31    2 C3   C31 
CONECT      O32    1 C31 
CONECT      C31    3 O31  O32  C32 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C3A 1H39 2H39 
CONECT      C3A    4 C39  C3B 1H3A 2H3A 
CONECT      C3B    4 C3A  C3C 1H3B 2H3B 
CONECT      C3C    4 C3B  C3D 1H3C 2H3C 
CONECT      C3D    4 C3C  C3E 1H3D 2H3D 
CONECT      C3E    4 C3D  C3F 1H3E 2H3E 
CONECT      C3F    4 C3E  C3G 1H3F 2H3F 
CONECT      C3G    4 C3F  C3H 1H3G 2H3G 
CONECT      C3H    4 C3G  C3I 1H3H 2H3H 
CONECT      C3I    4 C3H 1H3I 2H3I 3H3I 
CONECT      O21    2 C2   C21 
CONECT      O22    1 C21 
CONECT      C21    3 O21  O22  C22 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C2A 1H29 2H29 
CONECT      C2A    4 C29  C2B 1H2A 2H2A 
CONECT      C2B    4 C2A  C2C 1H2B 2H2B 
CONECT      C2C    4 C2B  C2D 1H2C 2H2C 
CONECT      C2D    4 C2C  C2E 1H2D 2H2D 
CONECT      C2E    4 C2D  C2F 1H2E 2H2E 
CONECT      C2F    4 C2E  C2G 1H2F 2H2F 
CONECT      C2G    4 C2F  C2H 1H2G 2H2G 
CONECT      C2H    4 C2G  C2I 1H2H 2H2H 
CONECT      C2I    4 C2H 1H2I 2H2I 3H2I 
CONECT     1H2I    1 C2I 
CONECT     2H2I    1 C2I 
CONECT     3H2I    1 C2I 
CONECT     1H2H    1 C2H 
CONECT     2H2H    1 C2H 
CONECT     1H2G    1 C2G 
CONECT     2H2G    1 C2G 
CONECT     1H2F    1 C2F 
CONECT     2H2F    1 C2F 
CONECT     1H2E    1 C2E 
CONECT     2H2E    1 C2E 
CONECT     1H2D    1 C2D 
CONECT     2H2D    1 C2D 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      HPO    1 O13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H3D    1 C3D 
CONECT     2H3D    1 C3D 
CONECT     1H3E    1 C3E 
CONECT     2H3E    1 C3E 
CONECT     1H3F    1 C3F 
CONECT     2H3F    1 C3F 
CONECT     1H3G    1 C3G 
CONECT     2H3G    1 C3G 
CONECT     1H3H    1 C3H 
CONECT     2H3H    1 C3H 
CONECT     1H3I    1 C3I 
CONECT     2H3I    1 C3I 
CONECT     3H3I    1 C3I 
END
HET    PEH            133
HETNAM     PEH DI-STEAROYL-3-SN-PHOSPHATIDYLETHANOLAMINE
FORMUL      PEH    C41 H82 N1 O8 P1

RESIDUE   PEI     17
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   O1   O2  
CONECT      O1     2 C5   HO1 
CONECT      O2     1 C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      HO1    1 O1  
END
HET    PEI             17
HETSYN     PEI N-VALERIC ACID
HETNAM     PEI PENTANOIC ACID
FORMUL      PEI    C5 H10 O2

RESIDUE   PEJ      5
CONECT      I      4 O1   O2   O3   O4  
CONECT      O1     1 I   
CONECT      O2     1 I   
CONECT      O3     1 I   
CONECT      O4     1 I   
END
HET    PEJ              5
HETNAM     PEJ PERIODATE
FORMUL      PEJ    O4 I1 1-

RESIDUE   PEK    131
CONECT      P      4 O13  O14  O12  O11 
CONECT      N      3 C05 1HN  2HN  
CONECT      C01    4 C02 1H01 2H01  O03 
CONECT      C02    4 C01  C03  H02  O01 
CONECT      C03    4 C02  O11 1H03 2H03 
CONECT      C04    4 O12 1H04 2H04  C05 
CONECT      C05    4 N    C04 1H05 2H05 
CONECT      O01    2 C02  C1  
CONECT      O02    1 C1  
CONECT      O03    2 C01  C21 
CONECT      O04    1 C21 
CONECT      O11    2 P    C03 
CONECT      O12    2 P    C04 
CONECT      O13    2 P    H13 
CONECT      O14    1 P   
CONECT      C1     3 O01  O02  C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    3 O03  O04  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38 3H38 
xxCONECT      H13    1 O13 
CONECT     1H04    1 C04 
CONECT     2H04    1 C04 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT      H02    1 C02 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H01    1 C01 
CONECT     2H01    1 C01 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
END
HET    PEK            131
HETSYN     PEK PHOSPHATIDYLETHANOLAMINE, 2-ARACHIDONOYL-1-STEAROYL-SN
HETSYN   2 PEK -GLYCEROL-3-PHOSPHOETHANOLAMINE
HETNAM     PEK (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-
HETNAM   2 PEK [(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,
HETNAM   3 PEK 11,14-TETRAENOATE
FORMUL      PEK    C43 H78 N1 O8 P1

RESIDUE   PEL     19
CONECT      C1*    3 C2*  C6*  CA  
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      CA     4 C1*  HA1  HA2  C   
CONECT      C      4 CA   H11  H12  OXT 
CONECT      OXT    2 C    HXT 
CONECT      H2     1 C2* 
CONECT      H3     1 C3* 
CONECT      H4     1 C4* 
CONECT      H5     1 C5* 
CONECT      H6     1 C6* 
CONECT      HA1    1 CA  
CONECT      HA2    1 CA  
CONECT      H11    1 C   
CONECT      H12    1 C   
CONECT      HXT    1 OXT 
END
HET    PEL             19
HETNAM     PEL 2-PHENYL-ETHANOL
FORMUL      PEL    C8 H10 O1

RESIDUE   PEM     45
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5  CL   
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT     CL      1 C4  
CONECT      C7     3 C1   O1   N1  
CONECT      O1     1 C7  
CONECT      N1     3 C7   C8   HN1 
CONECT      C8     4 N1   C9  1HC8 2HC8 
CONECT      C9     4 C8   C13 1HC9 2HC9 
CONECT      C10    3 C11  C15  O2  
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C9   C12  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C10  C14  H15 
CONECT      O2     2 C10  C16 
CONECT      C16    4 O2   C17  C18  C19 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    3 C16  O3   O4  
CONECT      O3     2 C19  HO3 
CONECT      O4     1 C19 
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
xxCONECT      HO3    1 O3  
CONECT      HN1    1 N1  
END
HET    PEM             45
HETNAM     PEM 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-
HETNAM   2 PEM METHYLPROPIONIC ACID
FORMUL      PEM    C19 H20 N1 O4 CL1

RESIDUE   PEO      4
CONECT      O1     2 O2   HO1 
CONECT      O2     2 O1   HO2 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    PEO              4
HETNAM     PEO HYDROGEN PEROXIDE
FORMUL      PEO    H2 O2

RESIDUE   PEP     15
CONECT      C1     3 C2   O1   O2' 
CONECT      O1     1 C1  
CONECT      O2'    2 C1   HO2 
CONECT      C2     3 C1   C3   O2  
CONECT      C3     3 C2  1H3  2H3  
CONECT      O2     2 C2   P   
CONECT      P      4 O2   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT      HO2    1 O2' 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PEP             15
HETNAM     PEP PHOSPHOENOLPYRUVATE
FORMUL      PEP    C3 H5 O6 P1

RESIDUE   PEQ     17
CONECT      C1     3 C2   O1   O2' 
CONECT      O1     1 C1  
CONECT      O2'    2 C1   HO2 
CONECT      C2     4 C1   C3   O2  1H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O2     2 C2   P   
CONECT      P      4 O2   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT      HO2    1 O2' 
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PEQ             17
HETNAM     PEQ L-PHOSPHOLACTATE
FORMUL      PEQ    C3 H7 O6 P1

RESIDUE   PER      2
CONECT      O1     1 O2  
CONECT      O2     1 O1  
END
HET    PER              2
HETNAM     PER PEROXIDE ION
FORMUL      PER    O2 2-

RESIDUE   PET     47
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      C7     3 C4   N1   N2  
CONECT      CA     4 CB   O1  1HA  2HA  
CONECT      CB     4 CA   O2  1HB  2HB  
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      C7'    3 C4'  N1'  N2' 
CONECT      CA'    4 CB'  O1' 1HA' 2HA' 
CONECT      CB'    4 CA'  O2  1HB' 2HB' 
CONECT      N1     2 C7   HN1 
CONECT      N2     3 C7  1HN2 2HN2 
CONECT      N1'    2 C7' 'HN1 
CONECT      N2'    3 C7' 1HN' 2HN' 
CONECT      O1     2 C1   CA  
CONECT      O1'    2 C1'  CA' 
CONECT      O2     2 CB   CB' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1HA'    1 CA' 
CONECT     2HA'    1 CA' 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     'HN1    1 N1' 
CONECT     1HN'    1 N2' 
CONECT     2HN'    1 N2' 
END
HET    PET             47
HETNAM     PET 1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTANE
FORMUL      PET    C18 H22 N4 O3

RESIDUE   PEU    195
CONECT      CAA    4 OAB 1HAA 2HAA 3HAA 
CONECT      OAB    2 CAA  CAC 
CONECT      CAC    4 OAB  CAD 1HAC 2HAC 
CONECT      CAD    4 CAC  OAE 1HAD 2HAD 
CONECT      OAE    2 CAD  CAF 
CONECT      CAF    4 OAE  CAG 1HAF 2HAF 
CONECT      CAG    4 CAF  OAH 1HAG 2HAG 
CONECT      OAH    2 CAG  CAI 
CONECT      CAI    4 OAH  CAJ 1HAI 2HAI 
CONECT      CAJ    4 CAI  OAK 1HAJ 2HAJ 
CONECT      OAK    2 CAJ  CAL 
CONECT      CAL    4 OAK  CAM 1HAL 2HAL 
CONECT      CAM    4 CAL  OAN 1HAM 2HAM 
CONECT      OAN    2 CAM  CAO 
CONECT      CAO    4 OAN  CAP 1HAO 2HAO 
CONECT      CAP    4 CAO  OAQ 1HAP 2HAP 
CONECT      OAQ    2 CAP  CAR 
CONECT      CAR    4 OAQ  CAS 1HAR 2HAR 
CONECT      CAS    4 CAR  OAT 1HAS 2HAS 
CONECT      OAT    2 CAS  CAU 
CONECT      CAU    4 OAT  CAV 1HAU 2HAU 
CONECT      CAV    4 CAU  OAW 1HAV 2HAV 
CONECT      OAW    2 CAV  CAX 
CONECT      CAX    4 OAW  CAY 1HAX 2HAX 
CONECT      CAY    4 CAX  OAZ 1HAY 2HAY 
CONECT      OAZ    2 CAY  CBA 
CONECT      CBA    4 OAZ  CBB 1HBA 2HBA 
CONECT      CBB    4 CBA  OBC 1HBB 2HBB 
CONECT      OBC    2 CBB  CCG 
CONECT      CCG    4 OBC  CCF 1HCG 2HCG 
CONECT      CCF    4 CCG  OCE 1HCF 2HCF 
CONECT      OCE    2 CCF  CCD 
CONECT      CCD    4 OCE  CCC 1HCD 2HCD 
CONECT      CCC    4 CCD  OCB 1HCC 2HCC 
CONECT      OCB    2 CCC  CCA 
CONECT      CCA    4 OCB  CBZ 1HCA 2HCA 
CONECT      CBZ    4 CCA  OBY 1HBZ 2HBZ 
CONECT      OBY    2 CBZ  CBX 
CONECT      CBX    4 OBY  CBW 1HBX 2HBX 
CONECT      CBW    4 CBX  OBV 1HBW 2HBW 
CONECT      OBV    2 CBW  CBU 
CONECT      CBU    4 OBV  CBT 1HBU 2HBU 
CONECT      CBT    4 CBU  OBS 1HBT 2HBT 
CONECT      OBS    2 CBT  CBR 
CONECT      CBR    4 OBS  CBQ 1HBR 2HBR 
CONECT      CBQ    4 CBR  OBP 1HBQ 2HBQ 
CONECT      OBP    2 CBQ  CBO 
CONECT      CBO    4 OBP  CBN 1HBO 2HBO 
CONECT      CBN    4 CBO  OBM 1HBN 2HBN 
CONECT      OBM    2 CBN  CBL 
CONECT      CBL    4 OBM  CBK 1HBL 2HBL 
CONECT      CBK    4 CBL  OBJ 1HBK 2HBK 
CONECT      OBJ    2 CBK  CBI 
CONECT      CBI    4 OBJ  CBH 1HBI 2HBI 
CONECT      CBH    4 CBI  OBG 1HBH 2HBH 
CONECT      OBG    2 CBH  CBF 
CONECT      CBF    4 OBG  CBE 1HBF 2HBF 
CONECT      CBE    4 CBF  OBD 1HBE 2HBE 
CONECT      OBD    2 CBE  CCH 
CONECT      CCH    4 OBD  CCI 1HCH 2HCH 
CONECT      CCI    4 CCH  OCJ 1HCI 2HCI 
CONECT      OCJ    2 CCI  CCK 
CONECT      CCK    4 OCJ  CCL 1HCK 2HCK 
CONECT      CCL    4 CCK  OCM 1HCL 2HCL 
CONECT      OCM    2 CCL  CCN 
CONECT      CCN    4 OCM  CCO 1HCN 2HCN 
CONECT      CCO    4 CCN  OCP 1HCO 2HCO 
CONECT      OCP    2 CCO  CCQ 
CONECT      CCQ    4 OCP  CCR 1HCQ 2HCQ 
CONECT      CCR    4 CCQ  OCS 1HCR 2HCR 
CONECT      OCS    2 CCR  CCT 
CONECT      CCT    4 OCS  CCU 1HCT 2HCT 
CONECT      CCU    4 CCT  OCV 1HCU 2HCU 
CONECT      OCV    2 CCU  CCW 
CONECT      CCW    4 OCV  CCX 1HCW 2HCW 
CONECT      CCX    4 CCW  OCY 1HCX 2HCX 
CONECT      OCY    2 CCX  CCZ 
CONECT      CCZ    4 OCY  CDA 1HCZ 2HCZ 
CONECT      CDA    4 CCZ  ODB 1HDA 2HDA 
CONECT      ODB    2 CDA  CDC 
CONECT      CDC    4 ODB  CDD 1HDC 2HDC 
CONECT      CDD    4 CDC  ODE 1HDD 2HDD 
CONECT      ODE    2 CDD  HDE 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HCG    1 CCG 
CONECT     2HCG    1 CCG 
CONECT     1HCF    1 CCF 
CONECT     2HCF    1 CCF 
CONECT     1HCD    1 CCD 
CONECT     2HCD    1 CCD 
CONECT     1HCC    1 CCC 
CONECT     2HCC    1 CCC 
CONECT     1HCA    1 CCA 
CONECT     2HCA    1 CCA 
CONECT     1HBZ    1 CBZ 
CONECT     2HBZ    1 CBZ 
CONECT     1HBX    1 CBX 
CONECT     2HBX    1 CBX 
CONECT     1HBW    1 CBW 
CONECT     2HBW    1 CBW 
CONECT     1HBU    1 CBU 
CONECT     2HBU    1 CBU 
CONECT     1HBT    1 CBT 
CONECT     2HBT    1 CBT 
CONECT     1HBR    1 CBR 
CONECT     2HBR    1 CBR 
CONECT     1HBQ    1 CBQ 
CONECT     2HBQ    1 CBQ 
CONECT     1HBO    1 CBO 
CONECT     2HBO    1 CBO 
CONECT     1HBN    1 CBN 
CONECT     2HBN    1 CBN 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT     1HBK    1 CBK 
CONECT     2HBK    1 CBK 
CONECT     1HBI    1 CBI 
CONECT     2HBI    1 CBI 
CONECT     1HBH    1 CBH 
CONECT     2HBH    1 CBH 
CONECT     1HBF    1 CBF 
CONECT     2HBF    1 CBF 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     1HCH    1 CCH 
CONECT     2HCH    1 CCH 
CONECT     1HCI    1 CCI 
CONECT     2HCI    1 CCI 
CONECT     1HCK    1 CCK 
CONECT     2HCK    1 CCK 
CONECT     1HCL    1 CCL 
CONECT     2HCL    1 CCL 
CONECT     1HCN    1 CCN 
CONECT     2HCN    1 CCN 
CONECT     1HCO    1 CCO 
CONECT     2HCO    1 CCO 
CONECT     1HCQ    1 CCQ 
CONECT     2HCQ    1 CCQ 
CONECT     1HCR    1 CCR 
CONECT     2HCR    1 CCR 
CONECT     1HCT    1 CCT 
CONECT     2HCT    1 CCT 
CONECT     1HCU    1 CCU 
CONECT     2HCU    1 CCU 
CONECT     1HCW    1 CCW 
CONECT     2HCW    1 CCW 
CONECT     1HCX    1 CCX 
CONECT     2HCX    1 CCX 
CONECT     1HCZ    1 CCZ 
CONECT     2HCZ    1 CCZ 
CONECT     1HDA    1 CDA 
CONECT     2HDA    1 CDA 
CONECT     1HDC    1 CDC 
CONECT     2HDC    1 CDC 
CONECT     1HDD    1 CDD 
CONECT     2HDD    1 CDD 
CONECT      HDE    1 ODE 
END
HET    PEU            195
HETSYN     PEU PEG 8000
HETNAM     PEU 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,
HETNAM   2 PEU 59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL
FORMUL      PEU    C55 H112 O28

RESIDUE   PEV    127
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      C47    4 C48  C46 1H47 2H47 
CONECT      C46    4 C47  C45 1H46 2H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    4 C41  C39 1H40 2H40 
CONECT      C39    4 C40  C38 1H39 2H39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    3 C32  O31  O2  
CONECT      O31    1 C31 
CONECT      O2     2 C31  C2  
CONECT      C2     4 O2   C3   C1   H2  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      O3P    2 C1   P   
CONECT      P      4 O3P  O4P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O4P    2 P    C4  
CONECT      C4     4 O4P  C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C5  1HN6 2HN6 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   C11 
CONECT      C11    3 O3   C12  O11 
CONECT      O11    1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     HO2P    1 O2P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    PEV            127
HETSYN     PEV PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-OLEOYL-SN-
HETSYN   2 PEV GLYCERO-3-PHOSPHOETHANOLAMINE
HETNAM     PEV (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-
HETNAM   2 PEV [(PALMITOYLOXY)METHYL]ETHYL STEARATE
FORMUL      PEV    C39 H78 N1 O8 P1

RESIDUE   PEW    127
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      C47    4 C48  C46 1H47 2H47 
CONECT      C46    4 C47  C45 1H46 2H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    4 C41 BR2   C39  H40 
CONECT     BR2     1 C40 
CONECT      C39    4 C40 BR1   C38  H39 
CONECT     BR1     1 C39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    3 C32  O31  O2  
CONECT      O31    1 C31 
CONECT      O2     2 C31  C2  
CONECT      C2     4 O2   C3   C1   H2  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      O3P    2 C1   P   
CONECT      P      4 O3P  O1P  O2P  O4P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O4P    2 P    C4  
CONECT      C4     4 O4P  C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C5  1HN6 2HN6 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   C11 
CONECT      C11    3 O3   O11  C12 
CONECT      O11    1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H40    1 C40 
CONECT      H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     HO2P    1 O2P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    PEW            127
HETSYN     PEW DIBROMINATED PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-
HETSYN   2 PEW STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
HETNAM     PEW (1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-
HETNAM   2 PEW [(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-
HETNAM   3 PEW DIBROMOOCTADECANOATE
FORMUL      PEW    C39 H76 N1 O8 BR2 P1

RESIDUE   PEX     84
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O8   O3  
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3   H1   H2   C2  
CONECT      C2     4 C1   H3   O6   C3  
CONECT      C3     4 C2   H4   H5   O4  
CONECT      O4     2 C3   C4  
CONECT      C4     3 O4   O5   C5  
CONECT      O5     1 C4  
CONECT      C5     4 C4   H6   H7   C6  
CONECT      C6     4 C5   H8   H9   C7  
CONECT      C7     4 C6   H10  H11  C8  
CONECT      C8     4 C7   H12  H13  C9  
CONECT      C9     4 C8   H14  H15  C10 
CONECT      C10    4 C9   H16  H17  C11 
CONECT      C11    4 C10  H18  H19  C12 
CONECT      C12    4 C11  H20  H21  C13 
CONECT      C13    4 C12  H22  H23  H24 
CONECT      O6     2 C2   C14 
CONECT      C14    3 O6   O7   C15 
CONECT      O7     1 C14 
CONECT      C15    4 C14  H25  H26  C16 
CONECT      C16    4 C15  H27  H28  C17 
CONECT      C17    4 C16  H29  H30  C18 
CONECT      C18    4 C17  H31  H32  C19 
CONECT      C19    4 C18  H33  H34  C20 
CONECT      C20    4 C19  H35  H36  C21 
CONECT      C21    4 C20  H37  H38  C22 
CONECT      C22    4 C21  H39  H40  C23 
CONECT      C23    4 C22  H41  H42  H43 
CONECT      O8     2 P1   C24 
CONECT      C24    4 O8   C25  H44  H45 
CONECT      C25    4 C24  N1   H46  H47 
CONECT      N1     3 C25  H48  H49 
CONECT      H48    1 N1  
CONECT      H49    1 N1  
CONECT      H46    1 C25 
CONECT      H47    1 C25 
CONECT      H44    1 C24 
CONECT      H45    1 C24 
CONECT      H1     1 C1  
CONECT      H2     1 C1  
CONECT      H3     1 C2  
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 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 C23 
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 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    PEX             84
HETNAM     PEX 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
FORMUL      PEX    C25 H49 N1 O8 P1

RESIDUE   PEY     24
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 C4   C6   C10 
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 C6   C11  C8  
CONECT      C8     3 C7   C14  C9  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C5   C9   H10 
CONECT      C11    3 C7   C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C8   C13  H14 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
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      H14    1 C14 
END
HET    PEY             24
HETNAM     PEY PHENANTHRENE
FORMUL      PEY    C14 H10

RESIDUE   PEZ     20
CONECT      O1     2 HO1  C1  
CONECT      C1     3 O1   O2'  C2  
CONECT      O2'    1 C1  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   P   
CONECT      P      4 O2   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    PEZ             20
HETNAM     PEZ 2-(PHOSPHONOOXY)BUTANOIC ACID
FORMUL      PEZ    C4 H9 O6 P1

RESIDUE   PF      28
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  1H15 2H15 
CONECT      N16    3 C6  1H16 2H16 
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     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
END
HET    PF              28
HETNAM     PF  PROFLAVINE
FORMUL      PF     C13 H12 N3 1+

RESIDUE   PF3     51
CONECT      S1     2 C1   C4  
CONECT      C1     3 S1   C2   C16 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     3 S1   C3   H4  
CONECT      C5     3 C3   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 C8   C12  C15 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  N1   H13 
CONECT      N1     2 C13  C14 
CONECT      C14    3 N1   C15  H14 
CONECT      C15    3 C11  C14  H15 
CONECT      C16    3 C1   O1   N2  
CONECT      O1     1 C16 
CONECT      N2     3 C16  C17  HA  
CONECT      C17    4 N2   C18  C20  H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    3 C18  O2   O3  
CONECT      O2     1 C19 
CONECT      O3     2 C19  H3  
CONECT      C20    3 C17  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      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      HA     1 N2  
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
xxCONECT      H3     1 O3  
CONECT      H21    1 C21 
CONECT      H25    1 C25 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
END
HET    PF3             51
HETSYN     PF3 PF-00356231; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)
HETSYN   2 PF3 THIEN-2-YL]CARBONYL}AMINO)PROPANOIC ACID
HETNAM     PF3 (2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}
HETNAM   2 PF3 CARBOXAMIDO)(PHENYL)PROPANOIC ACID
FORMUL      PF3    C25 H20 N2 O3 S1

RESIDUE   PF5     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  FD1 
CONECT      FD1    1 CD1 
CONECT      CD2    3 CG   FD2  CE2 
CONECT      FD2    1 CD2 
CONECT      CE1    3 CD1  CZ   FE1 
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      1 C   
CONECT      OXT    2 C   HOXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT     HOXT    1 OXT 
END
HET    PF5             23
HETSYN     PF5 FLUORINATED PHENYLALANINE
HETNAM     PF5 2,3,4,5,6-PENTAFLUORO-L-PHENYLALANINE
FORMUL      PF5    C9 H6 N1 O2 F5

RESIDUE   PFA     48
CONECT      O9     1 C14 
CONECT      C14    3 O9   N6   N5  
CONECT      N6     3 C14  C10  HN6 
CONECT      C10    3 N6   O8   C17 
CONECT      O8     1 C10 
CONECT      N5     3 C14  N3   C4  
CONECT      N3     2 N5   C17 
CONECT      C17    3 C10  N3  CH17 
CONECT      C4     3 N5   C5   C3  
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C5   C7   C1  
CONECT      C7     4 C6  1HC7 2HC7 3HC7 
CONECT      C3     3 C4   C2   HC3 
CONECT      C2     3 C3   C19  C1  
CONECT      C19    4 C2  1H19 2H19 3H19 
CONECT      C1     3 C6   C2   O20 
CONECT      O20    2 C1   C21 
CONECT      C21    3 O20  C31  C22 
CONECT      C31    3 C21  C29 CH31 
CONECT      C22    3 C21  C24 CH22 
CONECT      C24    3 C22  C25  C26 
CONECT      C25    4 C24  C8   C9  CH25 
CONECT      C8     4 C25 1HC8 2HC8 3HC8 
CONECT      C9     4 C25 1HC9 2HC9 3HC9 
CONECT      C26    3 C24  C29  O27 
CONECT      C29    3 C31  C26 CH29 
CONECT      O27    2 C26 OH27 
CONECT      HN6    1 N6  
CONECT     CH17    1 C17 
CONECT      HC5    1 C5  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT      HC3    1 C3  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     CH31    1 C31 
CONECT     CH22    1 C22 
CONECT     CH25    1 C25 
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT     CH29    1 C29 
CONECT     OH27    1 O27 
END
HET    PFA             48
HETSYN     PFA 2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-
HETSYN   2 PFA PHENYL]-2H-[1,2,4]TRIAZINE-3,5-DIONE
HETNAM     PFA [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-
HETNAM   2 PFA PHENYL]-6-AZAURACIL
FORMUL      PFA    C20 H21 N3 O4

RESIDUE   PFB     16
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   F2  
CONECT      C3     3 C2   C4   F3  
CONECT      C4     3 C3   C5   F4  
CONECT      C5     3 C4   C6   F5  
CONECT      C6     3 C1   C5   F6  
CONECT      C7     4 C1   O1  1H7  2H7  
CONECT      F2     1 C2  
CONECT      F3     1 C3  
CONECT      F4     1 C4  
CONECT      F5     1 C5  
CONECT      F6     1 C6  
CONECT      O1     2 C7   HO1 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO1    1 O1  
END
HET    PFB             16
HETNAM     PFB 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL
FORMUL      PFB    C7 H3 O1 F5

RESIDUE   PFC    104
CONECT      C1     3 C10  N7   O1  
CONECT      C2     3 C11  N9   O2  
CONECT      C3     3 N5   O3   C36 
CONECT      C4     3 C13  N1   O4  
CONECT      C5     3 C14  N2   O5  
CONECT      C6     3 N6   O6   C35 
CONECT      C7     3 C16  N3   O7  
CONECT      C8     3 C17  N4   O17 
CONECT      C9     3 N8   O8   C37 
CONECT      C10    4 C1   C18  N1   H10 
CONECT      C11    4 C2   N2   C38  H11 
CONECT      C13    4 C4   C21  N3   H13 
CONECT      C14    4 C5   N7  2H14 1H14 
CONECT      C16    4 C7   C24  N4   H16 
CONECT      C17    4 C8   N9  2H17 1H17 
CONECT      C18    4 C10  C25 2H18 1H18 
CONECT      C21    4 C13  C27 2H21 1H21 
CONECT      C24    4 C16  C29 2H24 1H24 
CONECT      C25    4 C18  C30 2H25 1H25 
CONECT      C27    4 C21  C32 2H27 1H27 
CONECT      C29    4 C24  C34 2H29 1H29 
CONECT      C30    4 C25  N5  2H30 1H30 
CONECT      C32    4 C27  N6  2H32 1H32 
CONECT      C34    4 C29  N8  2H34 1H34 
CONECT     FE      6 O3   O6   O8   O10  O11  O14 
CONECT      N1     3 C4   C10  H1  
CONECT      N2     3 C5   C11  H2  
CONECT      N3     3 C7   C13  H3  
CONECT      N4     3 C8   C16  H4  
CONECT      N5     3 C3   C30  O10 
CONECT      N6     3 C6   C32  O11 
CONECT      N7     3 C1   C14  H7  
CONECT      N8     3 C9   C34  O14 
CONECT      N9     3 C2   C17  H9  
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    2FE    N5  
CONECT      O11    2FE    N6  
CONECT      O14    2FE    N8  
CONECT      O17    1 C8  
CONECT      C35    4 C6  3H35 2H35 1H35 
CONECT      C36    4 C3  3H36 2H36 1H36 
CONECT      C37    4 C9  3H37 2H37 1H37 
CONECT      C38    4 C11  C39 2H38 1H38 
CONECT      C39    3 C38  C40  C41 
CONECT      C40    3 C39  C42  H40 
CONECT      C41    3 C39  C43  H41 
CONECT      C42    3 C40  C44  H42 
CONECT      C43    3 C41  C44  H43 
CONECT      C44    3 C42  C43  H44 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT      H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT     2H29    1 C29 
CONECT     1H29    1 C29 
CONECT     2H30    1 C30 
CONECT     1H30    1 C30 
CONECT     2H32    1 C32 
CONECT     1H32    1 C32 
CONECT     2H34    1 C34 
CONECT     1H34    1 C34 
CONECT      H1     1 N1  
CONECT      H2     1 N2  
CONECT      H3     1 N3  
CONECT      H4     1 N4  
CONECT      H7     1 N7  
CONECT      H9     1 N9  
CONECT     3H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H35    1 C35 
CONECT     3H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H36    1 C36 
CONECT     3H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H37    1 C37 
CONECT     2H38    1 C38 
CONECT     1H38    1 C38 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
END
HET    PFC            104
HETNAM     PFC PHENYLFERRICROCIN-IRON
FORMUL      PFC    C34 H48 N9 O12 FE1

RESIDUE   PFD     48
CONECT      F29    1 C28 
CONECT      C28    3 F29  C27  C26 
CONECT      C26    3 C28  H26  C24 
CONECT      C24    3 C26  C23  H24 
CONECT      C27    3 C28  C25  H27 
CONECT      C25    3 C27  C23  H25 
CONECT      C23    3 C24  C25  O22 
CONECT      O22    2 C23  C20 
CONECT      C20    3 O22  C17  C16 
CONECT      C16    3 C20  H16  C12 
CONECT      C12    3 C16  C6   H12 
CONECT      C17    3 C20  C13  H17 
CONECT      C13    3 C17  C6   H13 
CONECT      C6     3 C12  C13  O2  
CONECT      O2     2 C6   C1  
CONECT      C1     4 O2   C3   C4   C5  
CONECT      C5     4 C1  1H5  2H5   C11 
CONECT      C11    4 C5  1H11 2H11  O15 
CONECT      O15    2 C11  C19 
CONECT      C19    4 O15 1H19 2H19  C21 
CONECT      C21    4 C19 1H21 2H21 3H21 
CONECT      C4     3 C1   N9   O10 
CONECT      O10    1 C4  
CONECT      N9     3 C4   HN9  C14 
CONECT      C14    3 N9   O18  N7  
CONECT      O18    1 C14 
CONECT      N7     3 C14  HN7  C3  
CONECT      C3     3 C1   N7   O8  
CONECT      O8     1 C3  
CONECT      HN9    1 N9  
CONECT      HN7    1 N7  
CONECT      H13    1 C13 
CONECT      H17    1 C17 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H24    1 C24 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    PFD             48
HETNAM     PFD 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]
HETNAM   2 PFD PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE
FORMUL      PFD    C20 H19 N2 O6 F1

RESIDUE   PFE     52
CONECT      O51    2 C47  H51 
CONECT      C47    4 O51  C48 1H47 2H47 
CONECT      C48    3 C47  S45  N44 
CONECT      S45    2 C48  C43 
CONECT      C43    3 S45  C40 1H43 
CONECT      N44    2 C48  C40 
CONECT      C40    3 C43  N44  C36 
CONECT      C36    3 C40  C35  C33 
CONECT      C35    3 C36  C32 1H35 
CONECT      C33    3 C36  C37 1H33 
CONECT      C37    3 C33  C34 1H37 
CONECT      C34    3 C37  C32 1H34 
CONECT      C32    3 C35  C34  N3  
CONECT      N3     3 C32  C4  1H3  
CONECT      C4     3 N3   N2   C6  
CONECT      N2     2 C4   C7  
CONECT      C7     3 N2   N5  1H7  
CONECT      C6     3 C4   C9   C8  
CONECT      C9     3 C6   C13 1H9  
CONECT      C13    3 C9   O15  C16 
CONECT      O15    2 C13  C20 
CONECT      C20    4 O15  C21 1H20 2H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C8     3 C6   N5   C18 
CONECT      N5     2 C7   C8  
CONECT      C18    3 C8   C16 1H18 
CONECT      C16    3 C13  C18  O17 
CONECT      O17    2 C16  C19 
CONECT      C19    4 O17  C26 1H19 2H19 
CONECT      C26    4 C19 1H26 2H26 3H26 
CONECT      H51    1 O51 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H43    1 C43 
CONECT     1H35    1 C35 
CONECT     1H33    1 C33 
CONECT     1H37    1 C37 
CONECT     1H34    1 C34 
CONECT     1H3     1 N3  
CONECT     1H7     1 C7  
CONECT     1H9     1 C9  
CONECT     1H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
END
HET    PFE             52
HETNAM     PFE {4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-
HETNAM   2 PFE THIAZOL-2-YL}-METHANOL
FORMUL      PFE    C22 H22 N4 O3 S1

RESIDUE   PFF     23
CONECT      N      3 CA  1HN  2HN  
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  1HBC 2HBC 
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  F   
CONECT      F      1 CZ  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
xxCONECT      HXT    1 OXT 
END
HET    PFF             23
HETNAM     PFF 4-FLUORO-L-PHENYLALANINE
FORMUL      PFF    C9 H10 N1 O2 F1

RESIDUE   PFG    106
CONECT      N1     3 C2   C8A  HN1 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
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 1H9  2H9  
CONECT      N10    3 C9   C14  CP1 
CONECT      CP1    4 N10  CP2 1HP1 2HP1 
CONECT      CP2    2 CP1  CP3 
CONECT      CP3    2 CP2  HP3 
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    NP1 
CONECT      O      1 C   
CONECT      NP1    3 C    CA1 1HNP 
CONECT      CA1    4 NP1  CB1  CT1  HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  OE1  NP2 
CONECT      OE1    1 CD1 
CONECT      CT1    3 CA1  O11  O21 
CONECT      O11    1 CT1 
CONECT      O21    2 CT1 1HO2 
CONECT      NP2    3 CD1  CA2 2HNP 
CONECT      CA2    4 NP2  CB2  CT2  HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD2 1HG2 2HG2 
CONECT      CD2    3 CG2  OE2  NP3 
CONECT      OE2    1 CD2 
CONECT      CT2    3 CA2  O12  O22 
CONECT      O12    1 CT2 
CONECT      O22    2 CT2 2HO2 
CONECT      NP3    3 CD2  CA3 3HNP 
CONECT      CA3    4 NP3  CB3  CT3  HA3 
CONECT      CB3    4 CA3  CG3 1HB3 2HB3 
CONECT      CG3    4 CB3  CD3 1HG3 2HG3 
CONECT      CD3    3 CG3  OE3  NP4 
CONECT      OE3    1 CD3 
CONECT      CT3    3 CA3  O13  O23 
CONECT      O13    1 CT3 
CONECT      O23    2 CT3 3HO2 
CONECT      NP4    3 CD3  CA4 4HNP 
CONECT      CA4    4 NP4  CB4  CT4  HA4 
CONECT      CB4    4 CA4  CG4 1HB4 2HB4 
CONECT      CG4    4 CB4  CD4 1HG4 2HG4 
CONECT      CD4    3 CG4  OE4  OE  
CONECT      OE4    1 CD4 
CONECT      OE     2 CD4  HOE 
CONECT      CT4    3 CA4  O14  O24 
CONECT      O14    1 CT4 
CONECT      O24    2 CT4 4HO2 
CONECT      HN1    1 N1  
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT      HP3    1 CP3 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1HNP    1 NP1 
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HO2    1 O21 
CONECT     2HNP    1 NP2 
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     2HO2    1 O22 
CONECT     3HNP    1 NP3 
CONECT      HA3    1 CA3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     3HO2    1 O23 
CONECT     4HNP    1 NP4 
CONECT      HA4    1 CA4 
CONECT     1HB4    1 CB4 
CONECT     2HB4    1 CB4 
CONECT     1HG4    1 CG4 
CONECT     2HG4    1 CG4 
CONECT     4HO2    1 O24 
xxCONECT      HOE    1 OE  
END
HET    PFG            106
HETNAM     PFG 10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID
FORMUL      PFG    C39 H44 N8 O15

RESIDUE   PFH     53
CONECT      C4     3 C1   C5   H4  
CONECT      C7     3 C6   N15  N8  
CONECT      C6     3 C7   C3   C5  
CONECT      C9     3 N10  N8   H9  
CONECT      C21    3 C24  C22  O20 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C16    4 C17  N15 1H16 2H16 
CONECT      C19    4 C18  N15 1H19 2H19 
CONECT      C26    3 C27  C25  C23 
CONECT      C14    4 O13 1H14 2H14 3H14 
CONECT      O13    2 C14  C2  
CONECT      C2     3 O13  C1   C3  
CONECT      C1     3 C4   C2   O11 
CONECT      O11    2 C1   C12 
CONECT      C12    4 O11 1H12 2H12 3H12 
CONECT      C3     3 C6   C2   H3  
CONECT      C5     3 C4   C6   N10 
CONECT      N10    2 C9   C5  
CONECT      N8     2 C7   C9  
CONECT      N15    3 C7   C16  C19 
CONECT      C17    4 C18  C16  O20  H17 
CONECT      O20    2 C21  C17 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C26  C22  H23 
CONECT      C27    3 C26  C28  H27 
CONECT      C25    3 C26  C30  C24 
CONECT      C24    3 C21  C25  H24 
CONECT      C30    3 C25  C29  H30 
CONECT      C29    3 C30  C28  H29 
CONECT      C28    3 C27  C29  H28 
CONECT      H4     1 C4  
CONECT      H9     1 C9  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H3     1 C3  
CONECT      H17    1 C17 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H27    1 C27 
CONECT      H24    1 C24 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
END
HET    PFH             53
HETNAM     PFH 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-
HETNAM   2 PFH YL]QUINAZOLINE
FORMUL      PFH    C24 H23 N3 O3

RESIDUE   PFI     53
CONECT      F26    1 C23 
CONECT      C23    3 F26  C18  C22 
CONECT      C22    3 C23  C21  O24 
CONECT      O24    2 C22  C25 
CONECT      C25    4 O24  C2   C1   H25 
CONECT      C2     4 C25 1H2  2H2  3H2  
CONECT      C1     4 C25 1H1  2H1  3H1  
CONECT      C21    3 C22  C20  H21 
CONECT      C20    3 C21  C19  H20 
CONECT      C19    3 C20  C12  C18 
CONECT      C18    3 C23  C19  H18 
CONECT      C12    4 C19  C11 1H12 2H12 
CONECT      C11    4 C12  C5  1H11 2H11 
CONECT      C5     4 C11  O4   C6   C17 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C17    4 C5   C16  C13  H17 
CONECT      C13    4 C17  C14 1H13 2H13 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      O4     2 C5   C3  
CONECT      C3     3 O4   O10  C8  
CONECT      O10    1 C3  
CONECT      C8     3 C3   C7   H8  
CONECT      C7     3 C6   C8   O9  
CONECT      O9     2 C7   HO9 
CONECT      H25    1 C25 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H17    1 C17 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H8     1 C8  
CONECT      HO9    1 O9  
END
HET    PFI             53
HETNAM     PFI (6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)
HETNAM   2 PFI ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE
FORMUL      PFI    C21 H27 O4 F1

RESIDUE   PFJ     51
CONECT      C4     3 C1   C5   H4  
CONECT      C7     3 C6   N15  N8  
CONECT      C6     3 C7   C3   C5  
CONECT      C9     3 N10  N8   H9  
CONECT      C21    3 N24  C22  O20 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C16    4 C17  N15 1H16 2H16 
CONECT      C19    4 C18  N15 1H19 2H19 
CONECT      C26    3 C27  C25  N23 
CONECT      C14    4 O13 1H14 2H14 3H14 
CONECT      O13    2 C14  C2  
CONECT      C2     3 O13  C1   C3  
CONECT      C3     3 C6   C2   H3  
CONECT      N8     2 C7   C9  
CONECT      N10    2 C9   C5  
CONECT      C5     3 C4   C6   N10 
CONECT      C1     3 C4   C2   O11 
CONECT      O11    2 C1   C12 
CONECT      C12    4 O11 1H12 2H12 3H12 
CONECT      N15    3 C7   C16  C19 
CONECT      C17    4 C18  C16  O20  H17 
CONECT      O20    2 C21  C17 
CONECT      N24    2 C21  C25 
CONECT      C25    3 C26  N24  C30 
CONECT      C30    3 C25  C29  H30 
CONECT      C29    3 C30  C28  H29 
CONECT      C28    3 C29  C27  H28 
CONECT      C27    3 C26  C28  H27 
CONECT      N23    2 C26  C22 
CONECT      C22    3 C21  N23  H22 
CONECT      H4     1 C4  
CONECT      H9     1 C9  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H17    1 C17 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H22    1 C22 
END
HET    PFJ             51
HETNAM     PFJ 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN
HETNAM   2 PFJ -1-YL]QUINAZOLINE
FORMUL      PFJ    C22 H21 N5 O3

RESIDUE   PFL     31
CONECT      O1     2 C1   HO1 
CONECT      C1     3 O1   C2   C6  
CONECT      C2     3 C1   C3   C7  
CONECT      C6     3 C1   C5   C10 
CONECT      C3     3 C2   C4   HC3 
CONECT      C7     4 C2   C8   C9   HC7 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C6   C4   HC5 
CONECT      C10    4 C6   C11  C12  H10 
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      HO1    1 O1  
CONECT      HC3    1 C3  
CONECT      HC7    1 C7  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    PFL             31
HETSYN     PFL 2,6-DIISOPROPYLPHENOL; PROPOFOL
HETNAM     PFL 2,6-BIS(1-METHYLETHYL)PHENOL
FORMUL      PFL    C12 H18 O1

RESIDUE   PFM     44
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   OA   OB  
CONECT      OA     1 C   
CONECT      OB     2 C    HOB 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD   HG  
CONECT      CD     3 CG   OE   C4B 
CONECT      OE     2 CD   HOE 
CONECT      C4B    3 CD   C4A  H4B 
CONECT      C4A    3 C4B  C4   H4A 
CONECT      C4     3 C4A  C3   C5  
CONECT      C3     3 C4   O3   C2  
CONECT      O3     2 C3   HO3 
CONECT      C2     3 C3   C2A  N1  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C5     3 C4   C6   C5A 
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      P      4 OP1  OP2  OP3  OP4 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      OP4    2 C5A  P   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HOB    1 OB  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT      HOE    1 OE  
CONECT      H4B    1 C4B 
CONECT      H4A    1 C4A 
CONECT      HO3    1 O3  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
END
HET    PFM             44
HETSYN     PFM PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE
HETNAM     PFM 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-
HETNAM   2 PFM PYRIDOXAL-5-OXO-6-HEPTENATE
FORMUL      PFM    C14 H19 N2 O8 P1

RESIDUE   PFP     50
CONECT      CAB    4 OAS 1HAB 2HAB 3HAB 
CONECT      OAS    2 CAB  CAV 
CONECT      CAV    3 OAS  CAG  CAF 
CONECT      CAG    3 CAV  CAK  HAG 
CONECT      CAK    3 CAG  CAX  HAK 
CONECT      CAF    3 CAV  CAJ  HAF 
CONECT      CAJ    3 CAF  CAX  HAJ 
CONECT      CAX    3 CAK  CAJ  CBA 
CONECT      CBA    3 CAX  CBC  CAZ 
CONECT      CBC    3 CBA  CAY  CBB 
CONECT      CAY    3 CBC  NAQ  NAO 
CONECT      NAQ    3 CAY  CAN  HAQ 
CONECT      CAN    4 NAQ  CAM 1HAN 2HAN 
CONECT      CAM    4 CAN  OAC 1HAM 2HAM 
CONECT      OAC    2 CAM  HAC 
CONECT      NAO    2 CAY  CAL 
CONECT      CAL    3 NAO  NAP  HAL 
CONECT      NAP    2 CAL  CBB 
CONECT      CBB    3 CBC  NAP  OAT 
CONECT      OAT    2 CBB  CAZ 
CONECT      CAZ    3 CBA  OAT  CAW 
CONECT      CAW    3 CAZ  CAH  CAI 
CONECT      CAH    3 CAW  CAD  HAH 
CONECT      CAD    3 CAH  CAU  HAD 
CONECT      CAU    3 CAD  OAR  CAE 
CONECT      OAR    2 CAU  CAA 
CONECT      CAA    4 OAR 1HAA 2HAA 3HAA 
CONECT      CAE    3 CAU  CAI  HAE 
CONECT      CAI    3 CAW  CAE  HAI 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HAG    1 CAG 
CONECT      HAF    1 CAF 
CONECT      HAK    1 CAK 
CONECT      HAJ    1 CAJ 
CONECT      HAQ    1 NAQ 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HAC    1 OAC 
CONECT      HAL    1 CAL 
CONECT      HAH    1 CAH 
CONECT      HAI    1 CAI 
CONECT      HAD    1 CAD 
CONECT      HAE    1 CAE 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
END
HET    PFP             50
HETNAM     PFP 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-
HETNAM   2 PFP YLAMINO]-ETHANOL
FORMUL      PFP    C22 H21 N3 O4

RESIDUE   PFQ     42
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 C18  C20  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    4 C8   O24 1H23 2H23 
CONECT      C8     4 N9   C23 1H8C 2H8C 
CONECT      O24    2 C23  H24 
CONECT      H2     1 C2  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H9     1 N9  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 O24 
END
HET    PFQ             42
HETNAM     PFQ 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL
FORMUL      PFQ    C20 H17 N3 O2

RESIDUE   PFS     89
CONECT      C1     4 C2  1H1  2H1   O1  
CONECT      O1     2 C1   C11 
CONECT      C2     4 C1   O2   H2   C3  
CONECT      O2     2 C2   C   
CONECT      C      3 O2   CH3  OXT 
CONECT      OXT    1 C   
CONECT      CH3    4 C   1HH3 2HH3 3HH3 
CONECT      C3     4 C2  1H3  2H3   O3  
CONECT      C11    4 O1  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      O3     2 C3   P   
CONECT      P      4 O3   O31  O32  O33 
CONECT      O31    1 P   
CONECT      O32    1 P   
CONECT      O33    2 P    C31 
CONECT      C31    4 O33 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  N   
CONECT      N      4 C32  C1N  C2N  C3N 
CONECT      C1N    4 N   1H1N 2H1N 3H1N 
CONECT      C2N    4 N   1H2N 2H2N 3H2N 
CONECT      C3N    4 N   1H3N 2H3N 3H3N 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     3HH3    1 CH3 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H1N    1 C1N 
CONECT     2H1N    1 C1N 
CONECT     3H1N    1 C1N 
CONECT     1H2N    1 C2N 
CONECT     2H2N    1 C2N 
CONECT     3H2N    1 C2N 
CONECT     1H3N    1 C3N 
CONECT     2H3N    1 C3N 
CONECT     3H3N    1 C3N 
END
HET    PFS             89
HETSYN     PFS PLATELET ACTIVATING FACTOR
HETNAM     PFS 1-O-OCTADECYL-2-ACETYL-SN-GLYCEROL-3-PHOSPHOCHOLINE
FORMUL      PFS    C26 H54 N1 O7 P1

RESIDUE   PFZ     44
CONECT      C1     4 C3   C4   C5   O2  
CONECT      O2     2 C1   HO2 
CONECT      C3     3 C1   C12  C16 
CONECT      C4     4 C1   C6  1H4  2H4  
CONECT      C5     4 C1   N11 1H5  2H5  
CONECT      C6     4 C4   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      N11    3 C5   C17  C20 
CONECT      C12    3 C3   C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15 CL22 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C3   C15 CL21 
CONECT      C17    3 N11  C18  H17 
CONECT      C18    3 C17  N19  H18 
CONECT      N19    2 C18  C20 
CONECT      C20    3 N11  N19  H20 
CONECT     CL21    1 C16 
CONECT     CL22    1 C14 
CONECT      HO2    1 O2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
END
HET    PFZ             44
HETNAM     PFZ 1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DICHLOROPHENYL)OCTANE
FORMUL      PFZ    C17 H22 N2 O1 CL2

RESIDUE   PG0     20
CONECT      C5     4 O2  1H5  2H5  3H5  
CONECT      O2     2 C5   C4  
CONECT      C4     4 O2   C3  1H4  2H4  
CONECT      C3     4 C4   O1  1H3  2H3  
CONECT      O1     2 C3   C2  
CONECT      C2     4 O1   C1  1H2  2H2  
CONECT      C1     4 C2   OTT 1H1  2H1  
CONECT      OTT    2 C1   HTT 
CONECT      HTT    1 OTT 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    PG0             20
HETSYN     PG0 PEG 6000
HETNAM     PG0 2-(2-METHOXYETHOXY)ETHANOL
FORMUL      PG0    C5 H12 O3

RESIDUE   PG1     54
CONECT      S1     2 C2   C5  
CONECT      C2     5 S1   C3   C9   C10  H13 
CONECT      C3     4 C2   N4   C11  H12 
CONECT      N4     3 C3   C5   H11 
CONECT      C5     4 S1   N4   C6   H10 
CONECT      C6     4 C5   C7   N14  H9  
CONECT      C7     3 C6   O8   OG  
CONECT      O8     1 C7  
CONECT      C9     4 C2   H14  H15  H16 
CONECT      C10    4 C2   H17  H18  H19 
CONECT      C11    3 C3   O12  O13 
CONECT      O12    1 C11 
CONECT      O13    1 C11 
CONECT      N14    3 C6   C15  H8  
CONECT      C15    3 N14  O16  C17 
CONECT      O16    1 C15 
CONECT      C17    4 C15  C18  H6   H7  
CONECT      C18    3 C17  C19  C23 
CONECT      C19    3 C18  C20  H5  
CONECT      C20    3 C19  C21  H4  
CONECT      C21    3 C20  C22  H3  
CONECT      C22    3 C21  C23  H2  
CONECT      C23    3 C18  C22  H1  
CONECT      N      3 CA   H23  H24 
CONECT      CA     4 N    CB   C    H22 
CONECT      CB     4 CA   OG   H20  H21 
CONECT      OG     2 C7   CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    1 C   
CONECT      H1     1 C23 
CONECT      H2     1 C22 
CONECT      H3     1 C21 
CONECT      H4     1 C20 
CONECT      H5     1 C19 
CONECT      H6     1 C17 
CONECT      H7     1 C17 
CONECT      H8     1 N14 
CONECT      H9     1 C6  
CONECT      H10    1 C5  
CONECT      H11    1 N4  
CONECT      H12    1 C3  
CONECT      H13    1 C2  
CONECT      H14    1 C9  
CONECT      H15    1 C9  
CONECT      H16    1 C9  
CONECT      H17    1 C10 
CONECT      H18    1 C10 
CONECT      H19    1 C10 
CONECT      H20    1 CB  
CONECT      H21    1 CB  
CONECT      H22    1 CA  
CONECT      H23    1 N   
CONECT      H24    1 N   
END
HET    PG1             54
HETNAM     PG1 PENICILLIN G ACYL-SERINE
FORMUL      PG1    C19 H24 N3 O7 S1 2-

RESIDUE   PG2     57
CONECT      C1     3 O1   O2   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7   H8   C12  C9  
CONECT      C9     4 C8   C10  H9   O3  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  O4  
CONECT      C12    4 C8   C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    4 C14  H15  O5   C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
CONECT      O3     2 C9   HO3 
CONECT      O4     1 C11 
CONECT      O5     2 C15  HO5 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      HO5    1 O5  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      HO3    1 O3  
END
HET    PG2             57
HETSYN     PG2 (5E,13E)-9,15-DIHYDROXY-11-OXOPROSTA-5,13-DIEN-1-OIC
HETSYN   2 PG2 ACID
HETNAM     PG2 PROSTAGLANDIN D2
FORMUL      PG2    C20 H32 O5

RESIDUE   PG3     20
CONECT      OA     2 HA   CB  
CONECT      CB     4 OA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD   NE  
CONECT      NE     3 CD   HE   CZ  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      HA     1 OA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
END
HET    PG3             20
HETNAM     PG3 GUANIDINE-3-PROPANOL
FORMUL      PG3    C4 H12 N3 O1

RESIDUE   PG4     31
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2   H11  H12 
CONECT      C2     4 C1   O2   H21  H22 
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   C4   H31  H32 
CONECT      C4     4 C3   O3   H41  H42 
CONECT      O3     2 C4   C5  
CONECT      C5     4 O3   C6   H51  H52 
CONECT      C6     4 C5   O4   H61  H62 
CONECT      O4     2 C6   C7  
CONECT      C7     4 O4   C8   H71  H72 
CONECT      C8     4 C7   O5   H81  H82 
CONECT      O5     2 C8   HO5 
CONECT      HO5    1 O5  
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  
END
HET    PG4             31
HETNAM     PG4 TETRAETHYLENE GLYCOL
FORMUL      PG4    C8 H18 O5

RESIDUE   PG5     30
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT      O1     2 C1   C2  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   O2  1H3  2H3  
CONECT      O2     2 C3   C4  
CONECT      C4     4 O2   C5  1H4  2H4  
CONECT      C5     4 C4   O3  1H5  2H5  
CONECT      O3     2 C5   C6  
CONECT      C6     4 O3   C7  1H6  2H6  
CONECT      C7     4 C6   O4  1H7  2H7  
CONECT      O4     2 C7   C8  
CONECT      C8     4 O4  1H8  2H8  3H8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    PG5             30
HETNAM     PG5 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE
FORMUL      PG5    C8 H18 O4

RESIDUE   PG6     44
CONECT      C1     4 O1  1H1  2H1  3H1  
CONECT      O1     2 C1   C2  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   O2  1H3  2H3  
CONECT      O2     2 C3   C4  
CONECT      C4     4 O2   C5  1H4  2H4  
CONECT      C5     4 C4   O3  1H5  2H5  
CONECT      O3     2 C5   C6  
CONECT      C6     4 O3   C7  1H6  2H6  
CONECT      C7     4 C6   O4  1H7  2H7  
CONECT      O4     2 C7   C8  
CONECT      C8     4 O4   C9  1H8  2H8  
CONECT      C9     4 C8   O5  1H9  2H9  
CONECT      O5     2 C9   C10 
CONECT      C10    4 O5   C11 1H10 2H10 
CONECT      C11    4 C10  O6  1H11 2H11 
CONECT      O6     2 C11  C12 
CONECT      C12    4 O6  1H12 2H12 3H12 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
END
HET    PG6             44
HETNAM     PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-
HETNAM   2 PG6 ETHOXY}-ETHANE
FORMUL      PG6    C12 H26 O6

RESIDUE   PG7     37
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      O3*    2 C3*  H3T 
CONECT      C1*    4 N9   H1*  O4*  C2* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 O3*  C2*  C4*  H3* 
CONECT      C4*    4 C3*  O4*  H4*  C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      O4*    2 C1*  C4* 
CONECT      N2     3 C2   HN2 1H2  
CONECT      O6     2 H6   C6  
CONECT      C6     3 O6   N1   C5  
CONECT      C5     3 C6   C4   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   H8   N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 C5   N9   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N2   N3   N1  
CONECT      N1     2 C6   C2  
CONECT      O3P    2 P   3HOP 
CONECT      H6     1 O6  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      HN2    1 N2  
CONECT     1H2     1 N2  
END
HET    PG7             37
HETNAM     PG7 ((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3-
HETNAM   2 PG7 HYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN
HETNAM   3 PG7 PHOSPHATE
FORMUL      PG7    C10 H14 N5 O7 P1

RESIDUE   PG8     75
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O6  
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3   C2   H1   H2  
CONECT      C2     4 C1   C3   H3   O5  
CONECT      C3     4 C2   O4   H4   H5  
CONECT      O4     2 C3   H6  
CONECT      O5     2 C2   H7  
CONECT      O6     2 P1   C4  
CONECT      C4     4 O6   H8   H9   C5  
CONECT      C5     4 C4   H10  O9   C6  
CONECT      C6     4 C5   H11  H12  O7  
CONECT      O7     2 C6   C7  
CONECT      C7     3 O7   O8   C8  
CONECT      O8     1 C7  
CONECT      C8     4 C7   H13  H14  C9  
CONECT      C9     4 C8   H15  H16  C10 
CONECT      C10    4 C9   H17  H18  C11 
CONECT      C11    4 C10  H19  H20  C12 
CONECT      C12    4 C11  H21  H22  C13 
CONECT      C13    4 C12  H23  H24  C14 
CONECT      C14    4 C13  H25  H26  H27 
CONECT      O9     2 C5   C15 
CONECT      C15    3 O9   O10  C16 
CONECT      O10    1 C15 
CONECT      C16    4 C15  H28  H29  C17 
CONECT      C17    4 C16  H30  H31  C18 
CONECT      C18    4 C17  H32  H33  C19 
CONECT      C19    4 C18  H34  H35  C20 
CONECT      C20    4 C19  H36  H37  C21 
CONECT      C21    4 C20  H38  H39  C22 
CONECT      C22    4 C21  H40  H41  H42 
CONECT      H6     1 O4  
CONECT      H4     1 C3  
CONECT      H5     1 C3  
CONECT      H3     1 C2  
CONECT      H7     1 O5  
CONECT      H1     1 C1  
CONECT      H2     1 C1  
CONECT      H8     1 C4  
CONECT      H9     1 C4  
CONECT      H10    1 C5  
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      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 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 C14 
END
HET    PG8             75
HETNAM     PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)
FORMUL      PG8    C22 H42 O10 P1

RESIDUE   PG9     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     3 CA   CG2  CG1 
CONECT      CG1    3 CB   CD1  HG1 
CONECT      CD1    3 CG1  CE   HD1 
CONECT      CE     3 CD1  CD2  HE  
CONECT      CD2    3 CE   CG2  HD2 
CONECT      CG2    3 CB   CD2  HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      HG2    1 CG2 
CONECT      HD2    1 CD2 
CONECT      HE     1 CE  
CONECT      HD1    1 CD1 
CONECT      HG1    1 CG1 
END
HET    PG9             20
HETNAM     PG9 D-PHENYLGLYCINE
FORMUL      PG9    C8 H9 N1 O2

RESIDUE   PGA     14
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      O1P    2 P    C2  
CONECT      O2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P   4HOP 
CONECT      C2     4 O1P  C1  1H2  2H2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO2    1 O2  
xxCONECT     3HOP    1 O3P 
xxCONECT     4HOP    1 O4P 
END
HET    PGA             14
HETNAM     PGA 2-PHOSPHOGLYCOLIC ACID
FORMUL      PGA    C2 H5 O6 P1

RESIDUE   PGC     16
CONECT      C1     3 C2   N2   O1  
CONECT      C2     4 C1   O1P 1H2  2H2  
CONECT      N2     3 C1   O2   HN  
CONECT      O2     2 N2   HO2 
CONECT      O1     1 C1  
CONECT      O1P    2 C2   P   
CONECT      O2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P   4HOP 
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN     1 N2  
CONECT      HO2    1 O2  
xxCONECT     3HOP    1 O3P 
xxCONECT     4HOP    1 O4P 
END
HET    PGC             16
HETNAM     PGC O-PHOSPHOGLYCOLOHYDROXAMATE
FORMUL      PGC    C2 H6 N1 O6 P1

RESIDUE   PGD     71
CONECT      PB     4 O5'  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PA  
CONECT      O3A    2 PA   C10 
CONECT      PA     4 O3B  O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5'    2 PB   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C10    4 O3A  C11 1H10 2H10 
CONECT      C11    4 C10  C12  O11  H11 
CONECT      O11    2 C11  C23 
CONECT      C12    3 C11  C13  S12 
CONECT      S12    2 C12  H12 
CONECT      C13    3 C12  C14  S13 
CONECT      S13    2 C13  H13 
CONECT      C14    4 C13  N15  C23  H14 
CONECT      N15    2 C14  C16 
CONECT      C16    3 N15  C17  C21 
CONECT      C17    3 C16  N18  O17 
CONECT      O17    1 C17 
CONECT      N18    2 C17  C19 
CONECT      C19    3 N18  N19  N20 
CONECT      N19    3 C19 1H19 2H19 
CONECT      N20    2 C19  C21 
CONECT      C21    3 C16  N20  N22 
CONECT      N22    3 C21  C23  H22 
CONECT      C23    4 O11  C14  N22  H23 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 S12 
CONECT      H13    1 S13 
CONECT      H14    1 C14 
CONECT     1H19    1 N19 
CONECT     2H19    1 N19 
CONECT      H22    1 N22 
CONECT      H23    1 C23 
END
HET    PGD             71
HETNAM     PGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-
HETNAM   2 PGD OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE
HETNAM   3 PGD DINUCLEOTIDE
FORMUL      PGD    C20 H24 N10 O13 P2 S2

RESIDUE   PGE     24
CONECT      C1     4 O1   C2   H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   O2   H2  2H2  
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   C4   H3  2H3  
CONECT      C4     4 C3   O3   H4  2H4  
CONECT      O4     2 C6   HO4 
CONECT      C6     4 O4   C5   H6  2H6  
CONECT      C5     4 C6   O3   H5  2H5  
CONECT      O3     2 C4   C5  
CONECT      H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT     2H5     1 C5  
END
HET    PGE             24
HETNAM     PGE TRIETHYLENE GLYCOL
FORMUL      PGE    C6 H14 O4

RESIDUE   PGG     38
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5   N1  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      P1     4 O1   O2   O3   C8  
CONECT      O1     2 C1   P1  
CONECT      O2     2 P1  1HO2 
CONECT      O3     1 P1  
CONECT      C8     4 P1   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  N2   O6  
CONECT      N2     3 C11  C12 1HN2 
CONECT      O6     1 C11 
CONECT      C12    4 N2   C13 1H12 2H12 
CONECT      C13    3 C12  O7   O8  
CONECT      O7     2 C13 1HO7 
CONECT      O8     1 C13 
CONECT      N1     3 C4   O4   O5  
CONECT      O4     1 N1  
CONECT      O5     1 N1  
CONECT     1H5     1 C5  
CONECT     1H3     1 C3  
CONECT     1H6     1 C6  
CONECT     1H2     1 C2  
xxCONECT     1HO2    1 O2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HN2    1 N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HO7    1 O7  
END
HET    PGG             38
HETSYN     PGG N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5-
HETSYN   2 PGG MONOPHOSPHATE
HETNAM     PGG PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE
FORMUL      PGG    C12 H15 N2 O8 P1

RESIDUE   PGH     16
CONECT      C1     3 C2   N2   O1  
CONECT      C2     4 C1   O1P 1H2  2H2  
CONECT      N2     3 C1   O2   HN  
CONECT      O2     2 N2   HO2 
CONECT      O1     1 C1  
CONECT      O1P    2 C2   P   
CONECT      O2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P   4HOP 
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN     1 N2  
CONECT      HO2    1 O2  
xxCONECT     3HOP    1 O3P 
xxCONECT     4HOP    1 O4P 
END
HET    PGH             16
HETNAM     PGH PHOSPHOGLYCOLOHYDROXAMIC ACID
FORMUL      PGH    C2 H6 N1 O6 P1

RESIDUE   PGI     43
CONECT      O6     2 C6   H6  
CONECT      C6     4 O6  2H6C  C5  1H6C 
CONECT      C5     4 C6   H5   C4   N1  
CONECT      C4     4 C5   H4   O4   C3  
CONECT      O4     2 C4   HA  
CONECT      C3     4 C4   H3   O3   C2  
CONECT      O3     2 C3   HB  
CONECT      C2     4 C3   H2   O2   C1  
CONECT      O2     2 C2   HC  
CONECT      N1     3 C5   C8   C1  
CONECT      C8     3 N1   H8   C7  
CONECT      C7     3 C8   N2   C9  
CONECT      N2     3 C7   HD   C1  
CONECT      C1     3 C2   N1   N2  
CONECT      C9     4 C7  1H9C 2H9C  C10 
CONECT      C10    4 C9  1H10 2H10  C14 
CONECT      C14    3 C10  C13  C15 
CONECT      C13    3 C14  H13  C12 
CONECT      C12    3 C13  H12  C11 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C11 
CONECT      C11    3 C12  C16  H11 
CONECT      H6     1 O6  
CONECT     1H6C    1 C6  
CONECT     2H6C    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      H8     1 C8  
CONECT      HD     1 N2  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H16    1 C16 
END
HET    PGI             43
HETNAM     PGI (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,
HETNAM   2 PGI 6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      PGI    C16 H21 N2 O4

RESIDUE   PGJ     49
CONECT      C1     3 C5   N2   C17 
CONECT      N2     3 C1   C6   O3  
CONECT      O3     2 N2   C4  
CONECT      C4     3 O3   O47  C5  
CONECT      C5     3 C1   C4   C35 
CONECT      C6     4 N2   O7  1H6  2H6  
CONECT      O7     2 C6   C10 
CONECT      C10    4 O7   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C17    3 C1   C18  N22 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  N20  H19 
CONECT      N20    2 C19  C21 
CONECT      C21    3 N20  O23  N22 
CONECT      N22    2 C17  C21 
CONECT      O23    2 C21  C24 
CONECT      C24    3 O23  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  O34 
CONECT      O34    2 C29  H34 
CONECT      C35    3 C5   C36  C40 
CONECT      C36    3 C35  C37  H36 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    3 C37  F45  C39 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    3 C35  C39  H40 
CONECT      F45    1 C38 
CONECT      O47    1 C4  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H34    1 O34 
END
HET    PGJ             49
HETNAM     PGJ 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-
HETNAM   2 PGJ HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE
FORMUL      PGJ    C22 H18 N3 O5 F1

RESIDUE   PGK    130
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      C47    4 C48  C46 1H47 2H47 
CONECT      C46    4 C47  C45 1H46 2H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    4 C41 BR2   C39  H40 
CONECT     BR2     1 C40 
CONECT      C39    4 C40 BR1   C38  H39 
CONECT     BR1     1 C39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    3 C32  O31  O2  
CONECT      O31    1 C31 
CONECT      O2     2 C31  C2  
CONECT      C2     4 O2   C1   C3   H2  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      O3P    2 C1   P   
CONECT      P      4 O3P  O1P  O4P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O4P    2 P    C4  
CONECT      C4     4 O4P  C5  1H4  2H4  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   C11 
CONECT      C11    3 O3   O11  C12 
CONECT      O11    1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H40    1 C40 
CONECT      H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     HO2P    1 O2P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    PGK            130
HETSYN     PGK DIBROMINATED PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-
HETSYN   2 PGK STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-RAC-(1-
HETSYN   3 PGK GLYCEROL)] (SODIUM SALT)
HETNAM     PGK (1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)
HETNAM   2 PGK PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)
HETNAM   3 PGK -9,10-DIBROMOOCTADECANOATE
FORMUL      PGK    C40 H77 O10 BR2 P1

RESIDUE   PGL     11
CONECT      N      3 C   1HN  2HN  
CONECT      C      4 N    P   1H   2H   
CONECT      P      4 C    O1   O2   HP  
CONECT      O1     1 P   
CONECT      O2     2 P    HO2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HP     1 P   
xxCONECT      HO2    1 O2  
END
HET    PGL             11
HETNAM     PGL AMINOMETHYLENEPHOSPHINIC ACID
FORMUL      PGL    C1 H6 N1 O2 P1

RESIDUE   PGM     76
CONECT      C1     4 O1   C2  1HC1 2HC1 
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   O2   C3   HC2 
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O4  1HC3 2HC3 
CONECT      O4     2 C3   P5  
CONECT      P5     4 O4   O5A  O5B  O6  
CONECT      O5A    1 P5  
CONECT      O5B    1 P5  
CONECT      O6     2 P5   C7  
CONECT      C7     4 O6   C8  1HC7 2HC7 
CONECT      C8     4 C7   O8   C9   HC8 
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   OQ2 1HC9 2HC9 
CONECT      OQ1    1 CA  
CONECT      OQ2    2 C9   CA  
CONECT      CA     3 OQ1  OQ2  CB  
CONECT      CB     4 CA   CC  1HCB 2HCB 
CONECT      CC     4 CB   CD  1HCC 2HCC 
CONECT      CD     4 CC   CE  1HCD 2HCD 
CONECT      CE     4 CD   CF  1HCE 2HCE 
CONECT      CF     4 CE   CG  1HCF 2HCF 
CONECT      CG     4 CF   CH  1HCG 2HCG 
CONECT      CH     4 CG   CI  1HCH 2HCH 
CONECT      CI     4 CH   CJ  1HCI 2HCI 
CONECT      CJ     4 CI   CK  1HCJ 2HCJ 
CONECT      CK     4 CJ   CL  1HCK 2HCK 
CONECT      CL     4 CK   CM  1HCL 2HCL 
CONECT      CM     4 CL   CN  1HCM 2HCM 
CONECT      CN     4 CM   CO  1HCN 2HCN 
CONECT      CO     4 CN   CP  1HCO 2HCO 
CONECT      CP     4 CO  1HCP 2HCP 3HCP 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HO1    1 O1  
CONECT      HC2    1 C2  
CONECT      HO2    1 O2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT      HO8    1 O8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT     1HCF    1 CF  
CONECT     2HCF    1 CF  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCH    1 CH  
CONECT     2HCH    1 CH  
CONECT     1HCI    1 CI  
CONECT     2HCI    1 CI  
CONECT     1HCJ    1 CJ  
CONECT     2HCJ    1 CJ  
CONECT     1HCK    1 CK  
CONECT     2HCK    1 CK  
CONECT     1HCL    1 CL  
CONECT     2HCL    1 CL  
CONECT     1HCM    1 CM  
CONECT     2HCM    1 CM  
CONECT     1HCN    1 CN  
CONECT     2HCN    1 CN  
CONECT     1HCO    1 CO  
CONECT     2HCO    1 CO  
CONECT     1HCP    1 CP  
CONECT     2HCP    1 CP  
CONECT     3HCP    1 CP  
END
HET    PGM             76
HETSYN     PGM LYSOPHOSPHATIDYLGLYCEROL
HETNAM     PGM 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-
HETNAM   2 PGM GLYCEROL)]
FORMUL      PGM    C22 H44 O9 P1 1-

RESIDUE   PGN     42
CONECT      P1     4 O4P  O5P  O6P  O3* 
CONECT      O4P    1 P1  
CONECT      O5P    2 P1  5HOP 
CONECT      O6P    2 P1  6HOP 
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2H2*  C1* 1H2* 
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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    PGN             42
HETNAM     PGN 2'-DEOXYGUANOSINE-3',5'-DIPHOSPHATE
FORMUL      PGN    C10 H15 N5 O10 P2

RESIDUE   PGO     13
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    PGO             13
HETNAM     PGO 1,2-PROPANEDIOL
FORMUL      PGO    C3 H8 O2

RESIDUE   PGP     43
CONECT      P1     4 O4P  O5P  O6P  O3* 
CONECT      O4P    1 P1  
CONECT      O5P    2 P1  5HOP 
CONECT      O6P    2 P1  6HOP 
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   O6   N1  
CONECT      O6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    PGP             43
HETNAM     PGP GUANOSINE-3',5'-DIPHOSPHATE
FORMUL      PGP    C10 H15 N5 O11 P2

RESIDUE   PGQ     13
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    PGQ             13
HETNAM     PGQ S-1,2-PROPANEDIOL
FORMUL      PGQ    C3 H8 O2

RESIDUE   PGR     13
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    PGR             13
HETNAM     PGR R-1,2-PROPANEDIOL
FORMUL      PGR    C3 H8 O2

RESIDUE   PGS     42
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA  3HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   S6   N1  
CONECT      S6     2 C6   P   
CONECT      P      4 S6   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOA    1 O2A 
xxCONECT     3HOA    1 O3A 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
END
HET    PGS             42
HETNAM     PGS 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE
FORMUL      PGS    C10 H15 N4 O10 P2 S1 1+

RESIDUE   PGT    130
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      C47    4 C48  C46 1H47 2H47 
CONECT      C46    4 C47  C45 1H46 2H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    4 C41  C39 1H40 2H40 
CONECT      C39    4 C40  C38 1H39 2H39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    3 C32  O31  O2  
CONECT      O31    1 C31 
CONECT      O2     2 C31  C2  
CONECT      C2     4 O2   C3   C1   H2  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      O3P    2 C1   P   
CONECT      P      4 O3P  O4P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O4P    2 P    C4  
CONECT      C4     4 O4P  C5  1H4  2H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   C11 
CONECT      C11    3 O3   C12  O11 
CONECT      O11    1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     HO2P    1 O2P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    PGT            130
HETSYN     PGT PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-OLEOYL-SN-GLYCERO-
HETSYN   2 PGT 3-[PHOSPHO-RAC-(1-GLYCEROL)](SODIUM SALT)
HETNAM     PGT (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)
HETNAM   2 PGT PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE
FORMUL      PGT    C40 H79 O10 P1

RESIDUE   PGU     44
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C5A  C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O3P    2 P   HO3P 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE2  OE1 
CONECT      OE1    2 CD  HOE1 
CONECT      OE2    1 CD  
CONECT      C      3 CA   OXT  O   
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     HO2P    1 O2P 
CONECT     HO3P    1 O3P 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT     HOE1    1 OE1 
xxCONECT      HO     1 O   
END
HET    PGU             44
HETNAM     PGU N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN
HETNAM   2 PGU -4-YL}METHYL)-L-GLUTAMIC ACID
FORMUL      PGU    C13 H19 N2 O9 P1

RESIDUE   PGV    128
CONECT      P      4 O12  O13  O14  O11 
CONECT      C01    4 C02 1H01 2H01  O03 
CONECT      C02    4 C01  C03  H02  O01 
CONECT      C03    4 C02  O11 1H03 2H03 
CONECT      C04    4 C05 1H04 2H04  O12 
CONECT      C05    4 C04  C06  H05  O05 
CONECT      C06    4 C05  O06 1H06 2H06 
CONECT      O01    2 C02  C1  
CONECT      O02    1 C1  
CONECT      O03    2 C01  C19 
CONECT      O04    1 C19 
CONECT      O05    2 C05  H1  
CONECT      O06    2 C06  H06 
CONECT      O11    2 P    C03 
CONECT      O12    2 P    C04 
CONECT      O13    1 P   
CONECT      O14    2 P    H14 
CONECT      C1     3 O01  O02  C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    3 O03  O04  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      H06    1 O06 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT      H05    1 C05 
CONECT      H1     1 O05 
CONECT     1H04    1 C04 
CONECT     2H04    1 C04 
xxCONECT      H14    1 O14 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT      H02    1 C02 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H01    1 C01 
CONECT     2H01    1 C01 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    PGV            128
HETSYN     PGV PHOSPHATIDYLGLYCEROL, 2-VACCENOYL-1-PALMITOYL-SN-
HETSYN   2 PGV GLYCEROL-3-PHOSPHOGLYCEROL
HETNAM     PGV (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)
HETNAM   2 PGV PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-
HETNAM   3 PGV OCTADEC-11-ENOATE
FORMUL      PGV    C40 H77 O10 P1

RESIDUE   PGX     58
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C12 1H8  
CONECT      C9     4 C8   C10  O3  1H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12  O4  1H11 
CONECT      C12    4 C8   C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    4 C14  C16  O5  1H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      O3     2 C9   O4  
CONECT      O4     2 C11  O3  
CONECT      O5     2 C15  O6  
CONECT      O6     2 O5  1HO6 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1HO6    1 O6  
END
HET    PGX             58
HETSYN     PGX PROSTAGLANDIN G2
HETNAM     PGX 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-
HETNAM   2 PGX BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID
FORMUL      PGX    C20 H32 O6

RESIDUE   PGY     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     3 CA   CG1  CG2 
CONECT      CG1    3 CB   CD1  HG1 
CONECT      CG2    3 CB   CD2  HG2 
CONECT      CD1    3 CG1  CE   HD1 
CONECT      CD2    3 CG2  CE   HD2 
CONECT      CE     3 CD1  CD2  HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE     1 CE  
xxCONECT      HXT    1 OXT 
END
HET    PGY             20
HETNAM     PGY PHENYLGLYCINE
FORMUL      PGY    C8 H9 N1 O2

RESIDUE   PH1    133
CONECT      O1     2 C1   C51 
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C5   H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      O31    2 C31  C52 
CONECT      C31    4 O31  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34  C35  H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C35    4 C33  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39  C40  H38 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C40    4 C38  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44  C45  H43 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      C45    4 C43  C46 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 C47  C49  C50  H48 
CONECT      C49    4 C48 1H49 2H49 3H49 
CONECT      C50    4 C48 1H50 2H50 3H50 
CONECT      C51    4 O1   C52 1H51 2H51 
CONECT      C52    4 O31  C51  C53  H52 
CONECT      C53    4 C52 1H53 2H53 3H53 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT      H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
END
HET    PH1            133
HETSYN     PH1 PHYTANYL MOIETY
HETNAM     PH1 1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE
FORMUL      PH1    C43 H88 O2

RESIDUE   PH2     23
CONECT      N1     2 C2   C9  
CONECT      C2     3 N1   C3   C11 
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C10  HN4 
CONECT      N5     2 C6   C10 
CONECT      C6     3 N5   N7   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     3 N7   C9   O8  
CONECT      O8     1 C8  
CONECT      C9     3 N1   C8   C10 
CONECT      C10    3 N4   N5   C9  
CONECT      C11    4 C2   O4  1H11 2H11 
CONECT      O4     2 C11  HO4 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN4    1 N4  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HN7    1 N7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HO4    1 O4  
END
HET    PH2             23
HETNAM     PH2 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
FORMUL      PH2    C7 H9 N5 O2

RESIDUE   PH3     20
CONECT     CL      1 C4  
CONECT      C1     3 C2   C6   NE  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3CL    C3   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      NE     3 C1   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ   OH   HN1 
CONECT      NH2    2 CZ   HN2 
CONECT      OH     2 NH1  HO  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HNE    1 NE  
CONECT      HN1    1 NH1 
CONECT      HO     1 OH  
CONECT      HN2    1 NH2 
END
HET    PH3             20
HETNAM     PH3 N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE
FORMUL      PH3    C7 H8 N3 O1 CL1

RESIDUE   PH5     56
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1   H1B 
CONECT      C2     4 C1   O2   C3   O6  
CONECT      O2     2 C2   CB  
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   HA  
CONECT      C5     4 C4   N5   C6   H5  
CONECT      N5     3 C5   C10  HB  
CONECT      C10    3 N5   O10  C11 
CONECT      O10    1 C10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C6     4 C5   O6   C7   H6  
CONECT      O6     2 C2   C6  
CONECT      C7     4 C6   O7   C8   H7  
CONECT      O7     2 C7   HC  
CONECT      C8     4 C7   O8   C9   H8  
CONECT      O8     2 C8   HD  
CONECT      C9     4 C8   O9  1H9C 2H9C 
CONECT      O9     2 C9   H9  
CONECT      CB     4 O2   CG  1HBC 2HBC 
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      H1B    1 O1B 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      H4     1 C4  
CONECT      HA     1 O4  
CONECT      H5     1 C5  
CONECT      HB     1 N5  
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H7     1 C7  
CONECT      HC     1 O7  
CONECT      H8     1 C8  
CONECT      HD     1 O8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H9     1 O9  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    PH5             56
HETNAM     PH5 2-PHENYL-PROP5AC
FORMUL      PH5    C19 H27 N1 O9

RESIDUE   PH7     44
CONECT      C1     3 C2   H1   CB2 
CONECT      C2     3 C1   CD2  N   
CONECT      N      3 C2   HN   C   
CONECT      C      3 N    O    CC1 
CONECT      O      1 C   
CONECT      CB2    3 C1   CB1  CB3 
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB6    3 CB5  OAB  CB4 
CONECT      CB1    3 CB2  HB1  CB5 
CONECT      CB5    3 CB6  CB1  HB5 
CONECT      CA1    3 OAB  CA6  CA2 
CONECT      CA2    3 CA1  CA3 BRA2 
CONECT      CA3    3 CA2  CA4  HA3 
CONECT      CA4    3 CA3  CA5  HA4 
CONECT      CA5    3 CA4  CA6  HA5 
CONECT      CA6    3 CA1  CA5  HA6 
CONECT      CD2    3 C2   OC1  OC2 
CONECT      OC1    2 CD2  HC1 
CONECT      OC2    1 CD2 
CONECT      CC1    3 C    CC6  CC2 
CONECT      CC2    3 CC1  CC3  HC2 
CONECT      CC3    3 CC2  CC4  HC3 
CONECT      CC4    3 CC3  CC5  HC4 
CONECT      CC5    3 CC4  CC6  HC5 
CONECT      CC6    3 CC1  CC5  HC6 
CONECT      CB4    3 CB3  CB6  HB4 
CONECT      OAB    2 CB6  CA1 
CONECT     BRA2    1 CA2 
xxCONECT      HC1    1 OC1 
CONECT      HN     1 N   
CONECT      HC6    1 CC6 
CONECT      HC5    1 CC5 
CONECT      HC4    1 CC4 
CONECT      HC3    1 CC3 
CONECT      HC2    1 CC2 
CONECT      H1     1 C1  
CONECT      HB1    1 CB1 
CONECT      HB5    1 CB5 
CONECT      HA6    1 CA6 
CONECT      HA5    1 CA5 
CONECT      HA4    1 CA4 
CONECT      HA3    1 CA3 
CONECT      HB4    1 CB4 
CONECT      HB3    1 CB3 
END
HET    PH7             44
HETNAM     PH7 (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-
HETNAM   2 PH7 PROPENOIC ACID
FORMUL      PH7    C22 H16 N1 O4 BR1

RESIDUE   PH9     60
CONECT      CB2    3 C1   CB1  CB3 
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB4    3 CB3  CB6  HB4 
CONECT      CB6    3 CB4  CB5  OAB 
CONECT      CB5    3 CB6  CB1  HB5 
CONECT      CB1    3 CB2  CB5  HB1 
CONECT      C2     4 CO2  H2   N    C1  
CONECT      C1     4 CB2  C2  1H1  2H1  
CONECT      N      3 C2   HN   C   
CONECT      C      3 N    O    CC1 
CONECT      CO2    3 C2   OC1  OC2 
CONECT      O      1 C   
CONECT      OC1    2 CO2  HC1 
CONECT      OC2    1 CO2 
CONECT      OAB    2 CB6  CA1 
CONECT      CA1    3 OAB  CA6  CA2 
CONECT      CA2    3 CA1  CA3 BRA2 
CONECT      CA3    3 CA2  CA4  HA3 
CONECT      CA4    3 CA3  CA5  HA4 
CONECT      CA5    3 CA4  CA6  HA5 
CONECT      CA6    3 CA1  CA5  HA6 
CONECT     BRA2    1 CA2 
CONECT      CC4    4 CC3 1HC4 2HC4  CC5 
CONECT      CC3    4 CC4  CC9  HC3  CC6 
CONECT      CC5    4 CC4  HC5  C10  CC2 
CONECT      CC2    4 CC5  CC1 1HC2 2HC2 
CONECT      CC6    4 CC3  CC1 1HC6 2HC6 
CONECT      CC1    4 C    CC2  CC6  CC7 
CONECT      C10    4 CC5  CC8 1H10 2H10 
CONECT      CC8    4 C10  CC7  HC8  CC9 
CONECT      CC9    4 CC3  CC8 1HC9 2HC9 
CONECT      CC7    4 CC1  CC8 1HC7 2HC7 
xxCONECT      HC1    1 OC1 
CONECT      H2     1 C2  
CONECT      HN     1 N   
CONECT     1HC7    1 CC7 
CONECT     2HC7    1 CC7 
CONECT      HC8    1 CC8 
CONECT     1HC9    1 CC9 
CONECT     2HC9    1 CC9 
CONECT      HC3    1 CC3 
CONECT     1HC4    1 CC4 
CONECT     2HC4    1 CC4 
CONECT      HC5    1 CC5 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HC2    1 CC2 
CONECT     2HC2    1 CC2 
CONECT     1HC6    1 CC6 
CONECT     2HC6    1 CC6 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HB1    1 CB1 
CONECT      HB5    1 CB5 
CONECT      HA6    1 CA6 
CONECT      HA5    1 CA5 
CONECT      HA4    1 CA4 
CONECT      HA3    1 CA3 
CONECT      HB4    1 CB4 
CONECT      HB3    1 CB3 
END
HET    PH9             60
HETNAM     PH9 (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-
HETNAM   2 PH9 BROMOPHENOXY)PHENYL]PROP-2-ENOIC ACID
FORMUL      PH9    C26 H28 N1 O4 BR1

RESIDUE   PHA     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    H   
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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 C   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    PHA             22
HETNAM     PHA PHENYLALANINAL
FORMUL      PHA    C9 H11 N1 O1

RESIDUE   PHB     16
CONECT      C1'    3 C1   O1'  O2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1' 'HO2 
CONECT      C1     3 C1'  C6   C2  
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      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO4    1 O4  
END
HET    PHB             16
HETNAM     PHB P-HYDROXYBENZOIC ACID
FORMUL      PHB    C7 H6 O3

RESIDUE   PHC     25
CONECT      N      3 CA   CB   C   
CONECT      C      3 N    O    H   
CONECT      O      1 C   
CONECT      CA     4 N   1HA  2HA  3HA  
CONECT      CB     4 N    CG2  CG   HB  
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
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 C   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    PHC             25
HETNAM     PHC N-METHYL-N-(METHYLBENZYL)FORMAMIDE
FORMUL      PHC    C10 H13 N1 O1

RESIDUE   PHD     21
CONECT      N      3 CA  2H   1H   
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  2HB  1HB  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    2 CG   P   
CONECT      OD2    1 CG  
CONECT      P      4 OD1  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P    H2O 
CONECT      OP3    2 P    H3O 
CONECT      OXT    2 C    HO  
CONECT     2H      1 N   
CONECT     1H      1 N   
CONECT      HA     1 CA  
CONECT     2HB     1 CB  
CONECT     1HB     1 CB  
xxCONECT      HO     1 OXT 
xxCONECT      H3O    1 OP3 
xxCONECT      H2O    1 OP2 
END
HET    PHD             21
HETNAM     PHD ASPARTYL PHOSPHATE
FORMUL      PHD    C4 H8 N1 O7 P1

RESIDUE   PHE     23
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  1HB  2HB  
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      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT      HXT    1 OXT 
END
HET    PHE             23
HETNAM     PHE PHENYLALANINE
FORMUL      PHE    C9 H11 N1 O2

RESIDUE   PHF     40
CONECT     HFA     6 O02  O01  OAB  OAE  OA1  O3  
CONECT      O01    3HFA  HFD  HFE  
CONECT      O02    4HFA  HFB  HFC  HFD  
CONECT      OAE    2HFA  HFE  
CONECT      OA1    2HFA  1HA1 
CONECT      OAB    2HFA  HFB  
CONECT     HFB     7 O02  OAB  OBC  OB1  OB2  OB3  OBD 
CONECT      OBC    2HFB  HFC  
CONECT      OBD    2HFB  HFD  
CONECT      OB1    2HFB  1HB1 
CONECT      OB2    2HFB  1HB2 
CONECT      OB3    2HFB  1HB3 
CONECT     HFC     6 O02  OBC  OCD  OC1  OC2  OC3 
CONECT      OCD    2HFC  HFD  
CONECT      OC1    2HFC  1HC1 
CONECT      OC2    2HFC  1HC2 
CONECT      OC3    2HFC  1HC3 
CONECT     HFD     7 O01  O02  OBD  OCD  OD1  O2   ODE 
CONECT      ODE    2HFD  HFE  
CONECT      OD1    2HFD  1HD1 
CONECT     HFE     7 O01  OAE  ODE  OE2  O1   OE1  OE3 
CONECT      OE1    2HFE  1HE1 
CONECT      OE2    2HFE  1HE2 
CONECT      OE3    2HFE  1HE3 
CONECT      P      4 O1   O2   O3   O4  
CONECT      O1     2HFE   P   
CONECT      O2     2HFD   P   
CONECT      O3     2HFA   P   
CONECT      O4     1 P   
CONECT     1HA1    1 OA1 
CONECT     1HB1    1 OB1 
CONECT     1HB2    1 OB2 
CONECT     1HB3    1 OB3 
CONECT     1HC1    1 OC1 
CONECT     1HC2    1 OC2 
CONECT     1HC3    1 OC3 
CONECT     1HD1    1 OD1 
CONECT     1HE2    1 OE2 
CONECT     1HE1    1 OE1 
CONECT     1HE3    1 OE3 
END
HET    PHF             40
HETNAM     PHF HF-OXO-PHOSPHATE CLUSTER PHF
FORMUL      PHF    H11 O23 HF5 P1

RESIDUE   PHG     12
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5  HG   
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT     HG      1 C4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    PHG             12
HETNAM     PHG PHENYLMERCURY
FORMUL      PHG    C6 H5 HG1

RESIDUE   PHH     16
CONECT      C1     3 C2   C9  CL10 
CONECT      C2     3 C1   C3   C6  
CONECT      C3     4 C2   O4  1H3  2H3  
CONECT      O4     2 C3   C5  
CONECT      C5     3 O4   C6   O11 
CONECT      C6     3 C2   C5   C7  
CONECT      C7     3 C6  CL7   C8  
CONECT     CL7     1 C7  
CONECT      C8     3 C7   C9  CL8  
CONECT     CL8     1 C8  
CONECT      C9     3 C1   C8  CL9  
CONECT     CL9     1 C9  
CONECT     CL10    1 C1  
CONECT      O11    1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    PHH             16
HETSYN     PHH 4,5,6,7-TETRACHLORO-3H-ISOBENZOFURAN-1-ONE
HETNAM     PHH 4,5,6,7-TETRACHLORO-PHTHALIDE
FORMUL      PHH    C8 H2 O2 CL4

RESIDUE   PHI     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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  I   
CONECT      I      1 CZ  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
xxCONECT      HXT    1 OXT 
END
HET    PHI             23
HETNAM     PHI IODO-PHENYLALANINE
FORMUL      PHI    C9 H10 N1 O2 I1

RESIDUE   PHJ     19
CONECT      N      3 C    C1   H   
CONECT      C      3 N    O    OXT 
CONECT      O      2 C    N2  
CONECT      OXT    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      N2     3 O   1H2  2H2  
CONECT      H      1 N   
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
END
HET    PHJ             19
HETSYN     PHJ N-[(AMINOOXY)CARBONYL]ANILINE
HETNAM     PHJ N-[(AMINOOXY)CARBONYL]-N-PHENYLAMINE
FORMUL      PHJ    C7 H8 N2 O2

RESIDUE   PHK     26
CONECT      CB     4 CG   CA   H6   H7  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  H1  
CONECT      CD2    3 CG   CE2  H5  
CONECT      CE1    3 CD1  CZ   H2  
CONECT      CE2    3 CD2  CZ   H4  
CONECT      CZ     3 CE1  CE2  H3  
CONECT      O      2 C    H9  
CONECT      C1     4 C   CL    H11  H12 
CONECT     CL      1 C1  
CONECT      C      3 O    C1   CA  
CONECT      N      3 CA   H13  H14 
CONECT      CA     4 CB   C    N    H8  
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 O   
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT      H13    1 N   
CONECT      H14    1 N   
END
HET    PHK             26
HETNAM     PHK 3-AMINO-1-CHLORO-4-PHENYL-BUTANOL-2-YL
FORMUL      PHK    C10 H13 N1 O1 CL1

RESIDUE   PHL     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      4 CA   O    H1   H2  
CONECT      O      2 C    HO  
CONECT      CB     4 CA   CG  1HB  2HB  
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      H1     1 C   
CONECT      H2     1 C   
CONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    PHL             24
HETNAM     PHL L-PHENYLALANINOL
FORMUL      PHL    C9 H13 N1 O1

RESIDUE   PHM     25
CONECT      CM     4 C   1HM  2HM  3HM  
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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 CM   CA   O   
CONECT      O      1 C   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    PHM             25
HETNAM     PHM PHENYLALANYLMETHANE
FORMUL      PHM    C10 H13 N1 O1

RESIDUE   PHN     22
CONECT      N1     2 C2   C1A 
CONECT      C2     3 N1   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   C6A  H6  
CONECT      C6A    3 C6   C7   C10 
CONECT      C7     3 C6A  C8   H7  
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      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  
END
HET    PHN             22
HETNAM     PHN 1,10-PHENANTHROLINE
FORMUL      PHN    C12 H8 N2

RESIDUE   PHO    138
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      N A    2 C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    4 C1A  C3A  CAA  H2A 
CONECT      C3A    4 C2A  C4A  CMA  H3A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  C1  
CONECT      N B    3 C1B  C4B  HNB 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    2 C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC 1HBC 2HBC 3HBC 
CONECT      N D    3 C1D  C4D  HND 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
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 1HED 2HED 3HED 
CONECT      C1     4 O2A  C2  1H1  2H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      HNB    1 N B 
CONECT      HND    1 N D 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT      HBD    1 CBD 
CONECT     1HED    1 CED 
CONECT     2HED    1 CED 
CONECT     3HED    1 CED 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    PHO            138
HETNAM     PHO PHEOPHYTIN A
FORMUL      PHO    C55 H74 N4 O5

RESIDUE   PHP    106
CONECT      C1     3 O1   OA1  N2  
CONECT      O1     1 C1  
CONECT      OA1    2 C1   CB1 
CONECT      CB1    4 OA1  CG1 1HB1 2HB1 
CONECT      CG1    3 CB1 1CD1 2CD1 
CONECT     1CD1    3 CG1 1CE1 1HD1 
CONECT     2CD1    3 CG1 2CE1 2HD1 
CONECT     1CE1    31CD1  CZ1 1HE1 
CONECT     2CE1    32CD1  CZ1 2HE1 
CONECT      CZ1    31CE1 2CE1  HZ1 
CONECT      N2     3 C1   CA2  HN2 
CONECT      CA2    4 N2   CB2  C2   HA2 
CONECT      CB2    4 CA2 1CG2 2CG2  HB2 
CONECT     1CG2    4 CB2 1HG2 2HG2 3HG2 
CONECT     2CG2    4 CB2 4HG2 5HG2 6HG2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   CB3  P3   HA3 
CONECT      CB3    4 CA3  CG3 1HB3 2HB3 
CONECT      CG3    3 CB3 1CD3 2CD3 
CONECT     1CD3    3 CG3 1CE3 1HD3 
CONECT     2CD3    3 CG3 2CE3 2HD3 
CONECT     1CE3    31CD3  CZ3 1HE3 
CONECT     2CE3    32CD3  CZ3 2HE3 
CONECT      CZ3    31CE3 2CE3  HZ3 
CONECT      P3     4 CA3  CA4  O3   O3' 
CONECT      O3     1 P3  
CONECT      O3'    2 P3  'HO3 
CONECT      N4     3 C5   CA4  HN4 
CONECT      CA4    4 P3   N4   CB4  HA4 
CONECT      CB4    4 CA4  CG4 1HB4 2HB4 
CONECT      CG4    3 CB4 1CD4 2CD4 
CONECT     1CD4    3 CG4 1CE4 1HD4 
CONECT     2CD4    3 CG4 2CE4 2HD4 
CONECT     1CE4    31CD4  CZ4 1HE4 
CONECT     2CE4    32CD4  CZ4 2HE4 
CONECT      CZ4    31CE4 2CE4  HZ4 
CONECT      N5     3 C6   CA5  HN5 
CONECT      CA5    4 N5   CB5  C5   HA5 
CONECT      CB5    4 CA5 1CG5 2CG5  HB5 
CONECT     1CG5    4 CB5 1HG5 2HG5 3HG5 
CONECT     2CG5    4 CB5 4HG5 5HG5 6HG5 
CONECT      C5     3 N4   CA5  O5  
CONECT      O5     1 C5  
CONECT      CB6    4 OA6  CG6 1HB6 2HB6 
CONECT      CG6    3 CB6 2CD6 1CD6 
CONECT     1CD6    3 CG6 1CE6 1HD6 
CONECT     1CE6    31CD6  CZ6 1HE6 
CONECT     2CE6    3 CZ6 2CD6 2HE6 
CONECT     2CD6    3 CG6 2CE6 2HD6 
CONECT      CZ6    31CE6 2CE6  HZ6 
CONECT      OA6    2 CB6  C6  
CONECT      C6     3 N5   OA6  O6  
CONECT      O6     1 C6  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HD1    11CD1 
CONECT     2HD1    12CD1 
CONECT     1HE1    11CE1 
CONECT     2HE1    12CE1 
CONECT      HZ1    1 CZ1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT      HB2    1 CB2 
CONECT     1HG2    11CG2 
CONECT     2HG2    11CG2 
CONECT     3HG2    11CG2 
CONECT     4HG2    12CG2 
CONECT     5HG2    12CG2 
CONECT     6HG2    12CG2 
CONECT      HN3    1 N3  
CONECT      HA3    1 CA3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     1HD3    11CD3 
CONECT     2HD3    12CD3 
CONECT     1HE3    11CE3 
CONECT     2HE3    12CE3 
CONECT      HZ3    1 CZ3 
xxCONECT     'HO3    1 O3' 
CONECT      HN4    1 N4  
CONECT      HA4    1 CA4 
CONECT     1HB4    1 CB4 
CONECT     2HB4    1 CB4 
CONECT     1HD4    11CD4 
CONECT     2HD4    12CD4 
CONECT     1HE4    11CE4 
CONECT     2HE4    12CE4 
CONECT      HZ4    1 CZ4 
CONECT      HN5    1 N5  
CONECT      HA5    1 CA5 
CONECT      HB5    1 CB5 
CONECT     1HG5    11CG5 
CONECT     2HG5    11CG5 
CONECT     3HG5    11CG5 
CONECT     4HG5    12CG5 
CONECT     5HG5    12CG5 
CONECT     6HG5    12CG5 
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT     1HD6    11CD6 
CONECT     2HD6    12CD6 
CONECT     1HE6    11CE6 
CONECT     2HE6    12CE6 
CONECT      HZ6    1 CZ6 
END
HET    PHP            106
HETNAM     PHP (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-
HETNAM   2 PHP PHOSPHINIC ACID
FORMUL      PHP    C42 H51 N4 O8 P1

RESIDUE   PHQ     18
CONECT      C1     3 O1   O2  1H1  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C2  
CONECT      C2     4 O2   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C3   C7  1H8  
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
END
HET    PHQ             18
HETNAM     PHQ FORMIC ACID BENZYL ESTER
FORMUL      PHQ    C8 H8 O2

RESIDUE   PHR     59
CONECT      O2P    2 H2P  P   
CONECT      P      4 O2P  O3P  O1P  O27 
CONECT      O3P    1 P   
CONECT      O1P    2 P    H1P 
CONECT      O27    2 P    C20 
CONECT      C20    4 O27 1H20 2H20  C19 
CONECT      C19    4 C20 1H19 2H19  C18 
CONECT      C18    4 C19 1H18 2H18  C17 
CONECT      C17    4 C18 1H17 2H17  C16 
CONECT      C16    4 C17 1H16 2H16  C15 
CONECT      C15    4 C16 1H15 2H15  N5  
CONECT      N5     3 C15  C9   C6  
CONECT      C9     3 N5   C4   C8  
CONECT      C4     3 C9   O2   N3  
CONECT      O2     1 C4  
CONECT      N3     3 C4   H3   C2  
CONECT      C6     3 N5   O4   N7  
CONECT      O4     1 C6  
CONECT      N7     3 C6   C8   C10 
CONECT      C8     3 C9   N7   N1  
CONECT      N1     3 C8   H1   C2  
CONECT      C2     3 N3   N1   O1  
CONECT      O1     1 C2  
CONECT      C10    4 N7  1H10 2H10  C11 
CONECT      C11    4 C10  C12  H11  O19 
CONECT      O19    2 C11  H19 
CONECT      C12    4 C11  O21  C13  H12 
CONECT      O21    2 C12  H21 
CONECT      C13    4 C12  O23  C14  H13 
CONECT      O23    2 C13  H23 
CONECT      C14    4 C13  O26 1H14 2H14 
CONECT      O26    2 C14  H26 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H3     1 N3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H1     1 N1  
CONECT      H11    1 C11 
CONECT      H19    1 O19 
CONECT      H12    1 C12 
CONECT      H21    1 O21 
CONECT      H13    1 C13 
CONECT      H23    1 O23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H26    1 O26 
xxCONECT      H1P    1 O1P 
CONECT      H2P    1 O2P 
END
HET    PHR             59
HETNAM     PHR 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL
HETNAM   2 PHR ) HEXANE 1-PHOSPHATE
FORMUL      PHR    C16 H27 N4 O11 P1

RESIDUE   PHS      6
CONECT      P      3 O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   PHO2 
CONECT      O3P    2 P   PHO3 
xxCONECT     PHO2    1 O2P 
xxCONECT     PHO3    1 O3P 
END
HET    PHS              6
HETNAM     PHS PHOSPHONO GROUP
FORMUL      PHS    H2 O3 P1

RESIDUE   PHT     18
CONECT      O8     1 C7  
CONECT      O9     2 C7   H9  
CONECT      C10    3 O11  O12  C2  
CONECT      O11    1 C10 
CONECT      O12    2 C10  H12 
CONECT      C7     3 O8   O9   C3  
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C10  C1   C3  
CONECT      C3     3 C7   C2   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      H9     1 O9  
CONECT      H12    1 O12 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    PHT             18
HETNAM     PHT PHTHALIC ACID
FORMUL      PHT    C8 H6 O4

RESIDUE   PHW     99
CONECT      O1A    2 P   1HOA 
CONECT      O1D    2 P    C61 
CONECT      C1     4 O2  1HC1 2HC1 3HC1 
CONECT      C2     3 C3   O2   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   P    N6   HC5 
CONECT      C7     3 C8   N6   O7  
CONECT      C8     4 C7   C8A  N9   H8C 
CONECT      C10    3 C11  N9   O10 
CONECT      C11    4 C10  C12  N13  H11 
CONECT      C12    4 C11  C21  C31  H12 
CONECT      C14    3 N13  O14  O15 
CONECT      C16    4 O15  C41 1H16 2H16 
CONECT      O2     2 C1   C2  
CONECT      P      5 O1A  O1D  C5   O1B  O1C 
CONECT      O1C    2 P   1HOC 
CONECT      C61    4 O1D 1H61 2H61 3H61 
CONECT      O1B    2 P    C51 
CONECT      C51    3 O1B  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   C7   HN6 
CONECT      O7     1 C7  
CONECT      C8A    4 C8   C8B 1H8A 2H8A 
CONECT      C8B    4 C8A  C8C 1H8B 2H8B 
CONECT      C8C    4 C8B  N9  1H8C 2H8C 
CONECT      N9     3 C8   C10  C8C 
CONECT      O10    1 C10 
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      N13    3 C11  C14 1HN3 
CONECT      O14    1 C14 
CONECT      O15    2 C14  C16 
CONECT      C41    3 C16  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 C41  C45  H46 
xxCONECT     1HOA    1 O1A 
xxCONECT     1HOC    1 O1C 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HN6    1 N6  
CONECT      H8C    1 C8  
CONECT     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     1H8C    1 C8C 
CONECT     2H8C    1 C8C 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1HN3    1 N13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
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      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT      H52    1 C52 
CONECT      H53    1 C53 
CONECT      H54    1 C54 
CONECT      H55    1 C55 
CONECT      H56    1 C56 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     3H61    1 C61 
END
HET    PHW             99
HETSYN     PHW PHENYLMETHYL (1R)-2-[(2R)-2-({[(1S,3E)-1-
HETSYN   2 PHW [DIHYDROXY(METHYLOXY)(PHENYLOXY)- LAMBDA5-PHOSPHANYL]-
HETSYN   3 PHW 4-(METHYLOXY)BUT-3-ENYL]AMINO}CARBONYL)PYRROLIDIN-1-
HETSYN   4 PHW YL]- 1-(DIPHENYLMETHYL)-2-OXOETHYLCARBAMATE
HETNAM     PHW BETA-PHENYL-N-{[(PHENYLMETHYL)OXY]CARBONYL}-D-
HETNAM   2 PHW PHENYLALANYL-N- [(1S,3E)-1-[DIHYDROXY(METHYLOXY)
HETNAM   3 PHW (PHENYLOXY)-LAMBDA5-PHOSPHANYL]-4- (METHYLOXY)BUT-3-
HETNAM   4 PHW ENYL]-D-PROLINAMIDE
FORMUL      PHW    C40 H46 N3 O9 P1

RESIDUE   PHX     34
CONECT      CAC    3 CAB  CAN  HAC 
CONECT      CAB    3 CAC  CAM  HAB 
CONECT      CAM    3 CAB  CAQ  HAM 
CONECT      CAQ    3 CAM  CAR  HAQ 
CONECT      CAR    3 CAQ  CAN  HAR 
CONECT      CAN    3 CAC  CAR  CAO 
CONECT      CAO    3 CAN  NAD  OAS 
CONECT      NAD    2 CAO  CAE 
CONECT      OAS    2 CAO  CAT 
CONECT      CAT    3 OAS  OAU  CAE 
CONECT      OAU    1 CAT 
CONECT      CAE    3 NAD  CAT  CAF 
CONECT      CAF    3 CAE  NAG 1HAF 
CONECT      NAG    3 CAF  CAH  HAG 
CONECT      CAH    4 NAG  CAI 1HAH 2HAH 
CONECT      CAI    4 CAH 1HAI  CAJ  HAI 
CONECT      CAJ    4 CAI 1HAJ  CAK  HAJ 
CONECT      CAK    3 CAJ  OAL  OAP 
CONECT      OAL    1 CAK 
CONECT      OAP    2 CAK  HAP 
CONECT      HAC    1 CAC 
CONECT      HAB    1 CAB 
CONECT      HAM    1 CAM 
CONECT      HAQ    1 CAQ 
CONECT      HAR    1 CAR 
CONECT     1HAF    1 CAF 
CONECT      HAG    1 NAG 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
xxCONECT      HAP    1 OAP 
CONECT     1HAI    1 CAI 
CONECT     1HAJ    1 CAJ 
END
HET    PHX             34
HETNAM     PHX 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)
HETNAM   2 PHX METHYL]AMINO}BUTANOIC ACID
FORMUL      PHX    C14 H14 N2 O4

RESIDUE   PHY     31
CONECT      C1     4 C2   N1   P1   H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C1'    4 C2'  P1  1H1' 2H1' 
CONECT      C2'    4 C1'  C3'  C    H2' 
CONECT      C3'    4 C2' 1H3' 2H3' 3H3' 
CONECT      C      3 C2'  O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      P1     4 C1   C1'  O1P  O2P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1   P2  
CONECT      P2     4 O2P  O3P  O4P  O5P 
CONECT      O3P    1 P2  
CONECT      O4P    2 P2  PHO4 
CONECT      O5P    2 P2  PHO5 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
xxCONECT      HO2    1 O2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT     PHO4    1 O4P 
xxCONECT     PHO5    1 O5P 
END
HET    PHY             31
HETNAM     PHY 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC
HETNAM   2 PHY ACID
FORMUL      PHY    C6 H15 N1 O7 P2

RESIDUE   PHZ     16
CONECT      N1     31HN1 2HN1  N2  
CONECT      N2     3 N1   HN2  CG  
CONECT      CG     3 N2   CD2  CD1 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    PHZ             16
HETNAM     PHZ 1-PHENYLHYDRAZINE
FORMUL      PHZ    C6 H8 N2

RESIDUE   PI       6
CONECT      P      4 O1   O2   O3   O4  
CONECT      O1     1 P   
CONECT      O2     1 P   
CONECT      O3     1 P   
CONECT      O4     2 P    HO4 
xxCONECT      HO4    1 O4  
END
HET    PI               6
HETNAM     PI  HYDROGENPHOSPHATE ION
FORMUL      PI     H1 O4 P1 2-

RESIDUE   PI1    102
CONECT      C1     4 C4   C23 1H1  2H1  
CONECT      C2     3 O3   C4   N5  
CONECT      O3     1 C2  
CONECT      C4     4 C1   C2  1H4  2H4  
CONECT      N5     3 C2   C6   HN5 
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     3 C6   O8   N13 
CONECT      O8     1 C7  
CONECT      C9     4 C6   C10 1H9  2H9  
CONECT      C10    3 C9   O11  N12 
CONECT      O11    1 C10 
CONECT      N12    3 C10 1H12 2H12 
CONECT      N13    3 C7   C14  H13 
CONECT      C14    4 N13  C15  C24  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  C17  C19 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C21  H18 
CONECT      C19    3 C16  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C18  C20  O22 
CONECT      O22    2 C21  C23 
CONECT      C23    4 C1   O22 1H23 2H23 
CONECT      C24    4 C14  O25  C26  H24 
CONECT      O25    2 C24  H25 
CONECT      C26    4 C24  N27 1H26 2H26 
CONECT      N27    3 C26  C28  C33 
CONECT      C28    4 N27  C29  C31  H28 
CONECT      C29    3 C28  O30  N34 
CONECT      O30    1 C29 
CONECT      C31    4 C28  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 N27  C32 1H33 2H33 
CONECT      N34    3 C29  C35  H34 
CONECT      C35    4 N34  C36  C38  H35 
CONECT      C36    3 C35  O37  N42 
CONECT      O37    1 C36 
CONECT      C38    4 C35  C39  C40  H38 
CONECT      C39    4 C38  C41 1H39 2H39 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      C41    4 C39 1H41 2H41 3H41 
CONECT      N42    3 C36  C43  H42 
CONECT      C43    4 N42  C44  C46  H43 
CONECT      C44    3 C43  O45  N49 
CONECT      O45    1 C44 
CONECT      C46    4 C43  C47  C48  H46 
CONECT      C47    4 C46 1H47 2H47 3H47 
CONECT      C48    4 C46 1H48 2H48 3H48 
CONECT      N49    3 C44 1H49 2H49 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H28    1 C28 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H34    1 N34 
CONECT      H35    1 C35 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H42    1 N42 
CONECT      H43    1 C43 
CONECT      H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H49    1 N49 
CONECT     2H49    1 N49 
END
HET    PI1            102
HETSYN     PI1 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 1
HETNAM     PI1 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-
HETNAM   2 PI1 BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)
HETNAM   3 PI1 -2-HYDROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1-
HETNAM   4 PI1 (1-CARBAMOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-
HETNAM   5 PI1 BUTYL]-AMIDE
FORMUL      PI1    C34 H53 N7 O8

RESIDUE   PI2     68
CONECT      C1     4 C4   C23 1H1  2H1  
CONECT      C2     3 O3   C4   N5  
CONECT      O3     1 C2  
CONECT      C4     4 C1   C2  1H4  2H4  
CONECT      N5     3 C2   C6   HN5 
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     3 C6   O8   N13 
CONECT      O8     1 C7  
CONECT      C9     4 C6   C10 1H9  2H9  
CONECT      C10    3 C9   O11  N12 
CONECT      O11    1 C10 
CONECT      N12    3 C10 1H12 2H12 
CONECT      N13    3 C7   C14  H13 
CONECT      C14    4 N13  C15  C24  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  C17  C19 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C21  H18 
CONECT      C19    3 C16  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C18  C20  O22 
CONECT      O22    2 C21  C23 
CONECT      C23    4 C1   O22 1H23 2H23 
CONECT      C24    4 C14  O25  C26  H24 
CONECT      O25    2 C24  H25 
CONECT      C26    4 C24  N27 1H26 2H26 
CONECT      N27    3 C26  C28  H27 
CONECT      C28    4 N27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31  C32  H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C32    4 C30 1H32 2H32 3H32 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 N27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
END
HET    PI2             68
HETSYN     PI2 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 2
HETNAM     PI2 2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL] -6,9-
HETNAM   2 PI2 DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16)
HETNAM   3 PI2 ,13(17),14-TRIEN-8-YL}-ACETAMIDE
FORMUL      PI2    C23 H36 N4 O5

RESIDUE   PI3     70
CONECT      C1     4 C4   C22 1H1  2H1  
CONECT      C2     3 O3   C4   N5  
CONECT      O3     1 C2  
CONECT      C4     4 C1   C2  1H4  2H4  
CONECT      N5     3 C2   C6   HN5 
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     3 C6   O8   N12 
CONECT      O8     1 C7  
CONECT      C9     4 C6   C10  C11  H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      N12    3 C7   C13  H12 
CONECT      C13    4 N12  C14  C23  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  C18 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C20  H17 
CONECT      C18    3 C15  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C17  C19  O21 
CONECT      O21    2 C20  C22 
CONECT      C22    4 C1   O21 1H22 2H22 
CONECT      C23    4 C13  O24  C25  H23 
CONECT      O24    2 C23  H24 
CONECT      C25    4 C23  N26 1H25 2H25 
CONECT      N26    3 C25  C27  H26 
CONECT      C27    4 N26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30  C31  H29 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H12    1 N12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 O24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 N26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    PI3             70
HETSYN     PI3 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 3
HETNAM     PI3 11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL]-8-
HETNAM   2 PI3 ISOPROPYL-2-OXA-7,10- DIAZA-BICYCLO[11.2.2]HEPTADECA-
HETNAM   3 PI3 1(16),13(17),14-TRIENE-6,9-DIONE
FORMUL      PI3    C24 H39 N3 O4

RESIDUE   PI4     82
CONECT      C1     4 C4   C23 1H1  2H1  
CONECT      C2     3 O3   C4   N5  
CONECT      O3     1 C2  
CONECT      C4     4 C1   C2  1H4  2H4  
CONECT      N5     3 C2   C6   HN5 
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     3 C6   O8   N13 
CONECT      O8     1 C7  
CONECT      C9     4 C6   C10 1H9  2H9  
CONECT      C10    3 C9   O11  N12 
CONECT      O11    1 C10 
CONECT      N12    3 C10 1H12 2H12 
CONECT      N13    3 C7   C14  H13 
CONECT      C14    4 N13  C15  C24  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  C17  C19 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C21  H18 
CONECT      C19    3 C16  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C18  C20  O22 
CONECT      O22    2 C21  C23 
CONECT      C23    4 C1   O22 1H23 2H23 
CONECT      C24    4 C14  O25  C26  H24 
CONECT      O25    2 C24  H25 
CONECT      C26    4 C24  N27 1H26 2H26 
CONECT      N27    3 C26  C28  C32 
CONECT      C28    4 N27  C29  C33  H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 N27  C31 1H32 2H32 
CONECT      C33    3 C28  O34  N39 
CONECT      O34    1 C33 
CONECT      C35    4 C36  C37  C38  N39 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C37    4 C35 1H37 2H37 3H37 
CONECT      C38    4 C35 1H38 2H38 3H38 
CONECT      N39    3 C33  C35  H39 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H39    1 N39 
END
HET    PI4             82
HETSYN     PI4 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4
HETNAM     PI4 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-
HETNAM   2 PI4 BICYCLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)
HETNAM   3 PI4 -2-HYDROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-
HETNAM   4 PI4 BUTYLAMIDE
FORMUL      PI4    C28 H43 N5 O6

RESIDUE   PI5    102
CONECT      C1     4 C2   C5  1H1  2H1  
CONECT      C2     4 C1   N6  1H2  2H2  
CONECT      C3     3 O4   C5   N6  
CONECT      O4     1 C3  
CONECT      C5     4 C1   C3  1H5  2H5  
CONECT      N6     3 C2   C3   C7  
CONECT      C7     4 N6   C8   C11  H7  
CONECT      C8     4 C7   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C11    3 C7   O12  N13 
CONECT      O12    1 C11 
CONECT      N13    3 C11  C14  H13 
CONECT      C14    4 N13  C15  C22  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  C17  C18 
CONECT      C17    3 C16  C19  H17 
CONECT      C18    3 C16  C20  H18 
CONECT      C19    3 C17  C21  H19 
CONECT      C20    3 C18  C21  H20 
CONECT      C21    3 C19  C20  O25 
CONECT      C22    4 C14  C23  O24  H22 
CONECT      C23    4 C22  N26 1H23 2H23 
CONECT      O24    2 C22  H24 
CONECT      O25    2 C21  H25 
CONECT      N26    3 C23  C27  H26 
CONECT      C27    4 N26  C28  C37  H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    3 C28  C30  C32 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  C34  H31 
CONECT      C32    3 C29  C33  H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C31  C33  O35 
CONECT      O35    2 C34  C36 
CONECT      C36    4 O35  C49 1H36 2H36 
CONECT      C37    3 C27  O38  N39 
CONECT      O38    1 C37 
CONECT      N39    3 C37  C40  H39 
CONECT      C40    4 N39  C41  C43  H40 
CONECT      C41    3 C40  O42  N47 
CONECT      O42    1 C41 
CONECT      C43    4 C40  C44  C45  H43 
CONECT      C44    4 C43  C46 1H44 2H44 
CONECT      C45    4 C43 1H45 2H45 3H45 
CONECT      C46    4 C44 1H46 2H46 3H46 
CONECT      N47    3 C41  C48  H47 
CONECT      C48    4 N47  C49 1H48 2H48 
CONECT      C49    4 C36  C48 1H49 2H49 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 O24 
CONECT      H25    1 O25 
CONECT      H26    1 N26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H39    1 N39 
CONECT      H40    1 C40 
CONECT      H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT      H47    1 N47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
END
HET    PI5            102
HETSYN     PI5 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5
HETNAM     PI5 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-
HETNAM   2 PI5 BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-
HETNAM   3 PI5 YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-
HETNAM   4 PI5 METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE
FORMUL      PI5    C37 H53 N5 O7

RESIDUE   PI6     91
CONECT      O1     2 C6   C7  
CONECT      O2     1 C7  
CONECT      C3     4 C6  1H3  2H3  3H3  
CONECT      C4     4 C6  1H4  2H4  3H4  
CONECT      C5     4 C6  1H5  2H5  3H5  
CONECT      C6     4 O1   C3   C4   C5  
CONECT      C7     3 O1   O2   N8  
CONECT      N8     3 C7   C9   H8  
CONECT      C9     4 N8   C10  C17  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  C13 
CONECT      C12    3 C11  C14  H12 
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      C17    4 C9   O18  C19  H17 
CONECT      O18    2 C17  H18 
CONECT      C19    4 C17  N20 1H19 2H19 
CONECT      N20    3 C19  C21  H20 
CONECT      C21    4 N20  C22  C31  H21 
CONECT      C22    4 C21  C23 1H22 2H22 
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  O29 
CONECT      O29    2 C28  C30 
CONECT      C30    4 O29  C43 1H30 2H30 
CONECT      C31    3 C21  O32  N33 
CONECT      O32    1 C31 
CONECT      N33    3 C31  C34  H33 
CONECT      C34    4 N33  C35  C37  H34 
CONECT      C35    3 C34  O36  N41 
CONECT      O36    1 C35 
CONECT      C37    4 C34  C38  C39  H37 
CONECT      C38    4 C37  C40 1H38 2H38 
CONECT      C39    4 C37 1H39 2H39 3H39 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      N41    3 C35  C42  H41 
CONECT      C42    4 N41  C43 1H42 2H42 
CONECT      C43    4 C30  C42 1H43 2H43 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      H8     1 N8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
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 O18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 N20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H33    1 N33 
CONECT      H34    1 C34 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H41    1 N41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
END
HET    PI6             91
HETSYN     PI6 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6
HETNAM     PI6 [1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-
HETNAM   2 PI6 BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-
HETNAM   3 PI6 YLAMINO)-2-HYDROXY-PROPYL] -CARBAMIC ACID TERT-BUTYL
HETNAM   4 PI6 ESTER
FORMUL      PI6    C33 H48 N4 O6

RESIDUE   PI7    101
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   O4   N5  
CONECT      O4     1 C3  
CONECT      N5     3 C3   C6   H5  
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     3 C6   O8   N12 
CONECT      O8     1 C7  
CONECT      C9     4 C6   C10  C11  H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      N12    3 C7   C13  H12 
CONECT      C13    4 N12  C14  C21  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  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  O24 
CONECT      C21    4 C13  C22  O23  H21 
CONECT      C22    4 C21  N25 1H22 2H22 
CONECT      O23    2 C21  H23 
CONECT      O24    2 C20  H24 
CONECT      N25    3 C22  C26  H25 
CONECT      C26    4 N25  C27  C36  H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  C29  C31 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C33  H30 
CONECT      C31    3 C28  C32  H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C30  C32  O34 
CONECT      O34    2 C33  C35 
CONECT      C35    4 O34  C48 1H35 2H35 
CONECT      C36    3 C26  O37  N38 
CONECT      O37    1 C36 
CONECT      N38    3 C36  C39  H38 
CONECT      C39    4 N38  C40  C42  H39 
CONECT      C40    3 C39  O41  N46 
CONECT      O41    1 C40 
CONECT      C42    4 C39  C43  C44  H42 
CONECT      C43    4 C42  C45 1H43 2H43 
CONECT      C44    4 C42 1H44 2H44 3H44 
CONECT      C45    4 C43 1H45 2H45 3H45 
CONECT      N46    3 C40  C47  H46 
CONECT      C47    4 N46  C48 1H47 2H47 
CONECT      C48    4 C35  C47 1H48 2H48 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H5     1 N5  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H12    1 N12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 O23 
CONECT      H24    1 O24 
CONECT      H25    1 N25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H38    1 N38 
CONECT      H39    1 C39 
CONECT      H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H46    1 N46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
END
HET    PI7            101
HETSYN     PI7 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7
HETNAM     PI7 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-
HETNAM   2 PI7 BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-
HETNAM   3 PI7 YAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-
HETNAM   4 PI7 METHYL-2-PROPIONYLAMINO-BUTYRAMIDE
FORMUL      PI7    C36 H53 N5 O7

RESIDUE   PI8    105
CONECT      N1     3 C2   C10 1HN1 
CONECT      C2     4 N1   C1   C3  1H2  
CONECT      C1     4 C2   O1   C9  1H1  
CONECT      O1     2 C1  1HO1 
CONECT      C9     4 C1   C8  1H9  2H9  
CONECT      C3     3 C2   C8   C4  
CONECT      C8     3 C9   C3   C7  
CONECT      C4     3 C3   C5  1H4  
CONECT      C7     3 C8   C6  1H7  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C7   C5  1H6  
CONECT      C11    4 C12  C10  C19 1H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C18  C14 
CONECT      C18    3 C13  C17 1H18 
CONECT      C14    3 C13  C15 1H14 
CONECT      C17    3 C18  C16 1H17 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C17  C15 1H16 
CONECT      C10    3 N1   C11  O2  
CONECT      O2     1 C10 
CONECT      C19    4 C11  C20 1H19 2H19 
CONECT      O3     2 C20 1HO3 
CONECT      C20    4 C19  O3   C21 1H20 
CONECT      C21    4 C20  N2  1H21 2H21 
CONECT      N2     3 C21  C22 1HN2 
CONECT      C22    4 N2   C23  C30 1H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  C25  C29 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C25  C27 1H26 
CONECT      C29    3 C24  C28 1H29 
CONECT      C28    3 C29  C27 1H28 
CONECT      C27    3 C26  C28  O6  
CONECT      O6     2 C27  C41 
CONECT      C30    3 C22  O4   N3  
CONECT      O4     1 C30 
CONECT      N3     3 C30  C31 1HN3 
CONECT      C31    4 N3   C32  C36 1H31 
CONECT      C32    4 C31  C33  C34 1H32 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      C34    4 C32  C35 1H34 2H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    3 C31  O5   N4  
CONECT      O5     1 C36 
CONECT      N4     3 C36  C37 1NH4 
CONECT      C37    4 N4   C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 O6   C40 1H41 2H41 
CONECT     1H29    1 C29 
CONECT     1H28    1 C28 
CONECT     1H26    1 C26 
CONECT     1H25    1 C25 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     1HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1NH4    1 N4  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1HO3    1 O3  
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1HO1    1 O1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1HN1    1 N1  
END
HET    PI8            105
HETSYN     PI8 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8
HETNAM     PI8 N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-
HETNAM   2 PI8 DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-
HETNAM   3 PI8 BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)
HETNAM   4 PI8 -INDANEAMIDE
FORMUL      PI8    C41 H54 N4 O6

RESIDUE   PI9     91
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   O1   N1  
CONECT      O1     1 C6  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      N1     3 C6   C7  1HN1 
CONECT      C7     4 N1   C8   C11 1H7  
CONECT      C8     4 C7   C10  C9  1H8  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C11    3 C7   O2   N2  
CONECT      O2     1 C11 
CONECT      N2     3 C11  C12 1HN2 
CONECT      C12    4 N2   C13  C20 1H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C19    3 C14  C18 1H19 
CONECT      C18    3 C19  C17 1H18 
CONECT      C17    3 C16  C18  O3  
CONECT      O3     2 C17  C1  
CONECT      C1     4 C2   O3  1H1  2H1  
CONECT      C20    4 C12  O4   C21  H20 
CONECT      O4     2 C20  HO4 
CONECT      C21    4 C20  N3  1H21 2H21 
CONECT      N3     3 C21  C22  S   
CONECT      C22    4 N3   C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C26  C25 1H24 
CONECT      C26    4 C24 1H26 2H26 3H26 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      S      4 N3   O6   O5   C27 
CONECT      O6     1 S   
CONECT      O5     1 S   
CONECT      C27    3 S    C32  C28 
CONECT      C32    3 C27  C31 1H32 
CONECT      C28    3 C27  C29 1H28 
CONECT      C31    3 C32  C30 1H31 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C31  C29  N4  
CONECT      N4     3 C30 1HN4 2HN4 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1HN2    1 N2  
CONECT     1H7     1 C7  
CONECT     1HN1    1 N1  
CONECT     1H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HO4    1 O4  
END
HET    PI9             91
HETNAM     PI9 (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-
HETNAM   2 PI9 AMINOBENZENESULFONYL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-
HETNAM   3 PI9 8,11-DIOXO-10-ISOPROPYL-2-OXA-9,12-DIAZABICYCLO
HETNAM   4 PI9 [13.2.2]NONADECA-15,17,18-TRIENE
FORMUL      PI9    C32 H48 N4 O6 S1

RESIDUE   PIA     36
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   CB1  C1   HA1 
CONECT      CB1    4 CA1 1HB1 2HB1 3HB1 
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  1HA3 2HA3 
CONECT      C3     3 CA3  O3   O31 
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   HH  
CONECT      O31    2 C3   HO' 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HH     1 OH  
xxCONECT      HO'    1 O31 
END
HET    PIA             36
HETNAM     PIA {2-(1-AMINOETHYL)-4-[(4-HYDROXYPHENYL)METHYL]-5-OXO-2,
HETNAM   2 PIA 5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE
FORMUL      PIA    C14 H15 N3 O4

RESIDUE   PIB     67
CONECT      C1     4 C2   C6   O1  1HC  
CONECT      C2     4 C1   C3   O2  2HC  
CONECT      C3     4 C2   C4   O3  3HC  
CONECT      C4     4 C3   C5   O4  4HC  
CONECT      C5     4 C4   C6   O5  5HC  
CONECT      C6     4 C1   C5   O6  6HC  
CONECT      O1     2 C1   P1  
CONECT      O2     2 C2  2HO  
CONECT      O3     2 C3   P3  
CONECT      O4     2 C4  4HO  
CONECT      O5     2 C5  5HO  
CONECT      O6     2 C6  6HO  
CONECT      P1     4 O1   O11  O12  O13 
CONECT      O11    2 P1  11HO 
CONECT      O12    1 P1  
CONECT      O13    2 P1   C7  
CONECT      P3     4 O3   O31  O32  O33 
CONECT      O31    2 P3  31HO 
CONECT      O32    1 P3  
CONECT      O33    2 P3  33HO 
CONECT      C7     4 O13  C8  1HC7 2HC7 
CONECT      C8     4 C7   C9   O14 8HC  
CONECT      C9     4 C8   O15 1HC9 2HC9 
CONECT      C10    3 C11  O15  O16 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    3 C15  O14  O17 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      O14    2 C8   C14 
CONECT      O15    2 C9   C10 
CONECT      O16    1 C10 
CONECT      O17    1 C14 
CONECT     1HC     1 C1  
CONECT     2HC     1 C2  
CONECT     6HC     1 C6  
CONECT     3HC     1 C3  
CONECT     2HO     1 O2  
CONECT     4HC     1 C4  
CONECT     5HC     1 C5  
CONECT     4HO     1 O4  
CONECT     5HO     1 O5  
CONECT     6HO     1 O6  
CONECT     11HO    1 O11 
CONECT     31HO    1 O31 
CONECT     33HO    1 O33 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     8HC     1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    PIB             67
HETSYN     PIB D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-
HETSYN   2 PIB O-BUTANOYLGLYCERYL,3-O-PHOSPHO
HETNAM     PIB 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-
HETNAM   2 PIB (PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}
HETNAM   3 PIB ETHYL BUTANOATE
FORMUL      PIB    C17 H32 O16 P2

RESIDUE   PIC     29
CONECT      C1     4 C2   F1   F2   P   
CONECT      C2     3 C1   C3   C11 
CONECT      C3     3 C2   C4   HC3 
CONECT      C7     3 C8   C12  C6  
CONECT      C8     3 C7   C9   HC8 
CONECT      C9     3 C8   C10  HC9 
CONECT      C10    3 C9   C11  C5  
CONECT      C11    3 C2   C10 HC11 
CONECT      C12    3 C7   O1   O2  
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C10  C4   C6  
CONECT      C6     3 C7   C5   HC6 
CONECT      O1     2 C12  HO1 
CONECT      O2     1 C12 
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      P      4 C1   OP1  OP2  OP3 
CONECT      OP1    2 P   HOP1 
CONECT      OP2    2 P   HOP2 
CONECT      OP3    1 P   
CONECT     HOP1    1 OP1 
CONECT     HOP2    1 OP2 
CONECT     HC11    1 C11 
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
xxCONECT      HO1    1 O1  
END
HET    PIC             29
HETNAM     PIC 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC
HETNAM   2 PIC ACID
FORMUL      PIC    C12 H9 O5 F2 P1

RESIDUE   PID     96
CONECT      C1     4 C2   C6   O1   CM1 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O2   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   CM2  CM3 
CONECT      C6     4 C1   C5   C7   O1  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  C11 
CONECT      C10    3 C9   O3   O4  
CONECT      C11    3 C9   C12  H11 
CONECT      C12    3 C11  C13  O4  
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  CM4 
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 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  CM5 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    2 C22  C24 
CONECT      C24    3 C23  C25  C29 
CONECT      C25    4 C24  C26  CM6  CM7 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28  O6   H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C24  C28  CM8  O5  
CONECT      C30    3 C31  O6   O7  
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      CM1    4 C1  1HM1 2HM1 3HM1 
CONECT      CM2    4 C5  1HM2 2HM2 3HM2 
CONECT      CM3    4 C5  1HM3 2HM3 3HM3 
CONECT      CM4    4 C14 1HM4 2HM4 3HM4 
CONECT      CM5    4 C21 1HM5 2HM5 3HM5 
CONECT      CM6    4 C25 1HM6 2HM6 3HM6 
CONECT      CM7    4 C25 1HM7 2HM7 3HM7 
CONECT      CM8    4 C29 1HM8 2HM8 3HM8 
CONECT      O1     2 C1   C6  
CONECT      O2     2 C3   HO2 
CONECT      O3     1 C10 
CONECT      O4     2 C10  C12 
CONECT      O5     2 C29  HO5 
CONECT      O6     2 C27  C30 
CONECT      O7     1 C30 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
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      H22    1 C22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
CONECT     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     3HM7    1 CM7 
CONECT     1HM8    1 CM8 
CONECT     2HM8    1 CM8 
CONECT     3HM8    1 CM8 
CONECT      HO2    1 O2  
CONECT      HO5    1 O5  
END
HET    PID             96
HETNAM     PID PERIDININ
FORMUL      PID    C39 H50 O7

RESIDUE   PIE    137
CONECT      P      4 O11  O12  O13  O14 
CONECT      O11    2 P    C1  
CONECT      O12    1 P   
CONECT      O13    1 P   
CONECT      O14    2 P    C5' 
CONECT      C1     4 O11  C2  1H1  2H1  
CONECT      C2     4 C1   C3   O21 1H2  
CONECT      C3     4 C2   O31 1H3  2H3  
CONECT      O31    2 C3   C31 
CONECT      O32    1 C31 
CONECT      C31    3 O31  O32  C32 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      O21    2 C2   C21 
CONECT      O22    1 C21 
CONECT      C21    3 O21  O22  C22 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    3 C28  C47 1H29 
CONECT      C47    3 C29  C48 1H47 
CONECT      C48    4 C47  C49 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    4 C49  C51 1H50 2H50 
CONECT      C51    4 C50  C52 1H51 2H51 
CONECT      C1'    4 C2'  C6'  O1' 1H1' 
CONECT      C2'    4 C1'  C3'  O2' 1H2' 
CONECT      C3'    4 C2'  C4'  O3' 1H3' 
CONECT      C4'    4 C3'  C5'  O4' 1H4' 
CONECT      C5'    4 O14  C4'  C6' 1H5' 
CONECT      C6'    4 C1'  C5'  O6' 1H6' 
CONECT      O1'    2 C1' 1HO1 
CONECT      O2'    2 C2' 1HO2 
CONECT      O3'    2 C3' 1HO3 
CONECT      O4'    2 C4' 1HO4 
CONECT      O6'    2 C6' 1HO6 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  C55 1H54 2H54 
CONECT      C55    4 C54 1H55 2H55 3H55 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 C45 1H46 2H46 3H45 
CONECT     1HO1    1 O1' 
CONECT     1HO2    1 O2' 
CONECT     1HO3    1 O3' 
CONECT     1HO4    1 O4' 
CONECT     1HO6    1 O6' 
CONECT     1H6'    1 C6' 
CONECT     1H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     3H55    1 C55 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H45    1 C46 
END
HET    PIE            137
HETNAM     PIE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL
FORMUL      PIE    C43 H80 O13 P1 1-

RESIDUE   PIG     24
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   O2  1H2  2H2  
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   C4  1H3  2H3  
CONECT      C4     4 C3   O3  1H4  2H4  
CONECT      O3     2 C4   C5  
CONECT      C5     4 O3   C6  1H5  2H5  
CONECT      C6     4 C5   O4  1H6  2H6  
CONECT      O4     2 C6   HO4 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO4    1 O4  
END
HET    PIG             24
HETSYN     PIG TRIETHYLENE GLYCOL
HETNAM     PIG 2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL
FORMUL      PIG    C6 H14 O4

RESIDUE   PIH     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   I6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      I6     1 C6  
END
HET    PIH             12
HETNAM     PIH IODOPHENYL
FORMUL      PIH    C6 H5 I1

RESIDUE   PII    137
CONECT      OI1    2 P1   CI1 
CONECT      P1     4 OI1  O11  O13  O12 
CONECT      O11    2 P1   H11 
CONECT      O13    1 P1  
CONECT      O12    2 P1   C21 
CONECT      C21    4 O12  C24 1H21 2H21 
CONECT      C24    4 C21  O29  C25  H24 
CONECT      O29    2 C24  CO9 
CONECT      C25    4 C24  O26 1H25 2H25 
CONECT      O26    2 C25  CO6 
CONECT      CO9    3 O29  OC9  CR1 
CONECT      OC9    1 CO9 
CONECT      CO6    3 O26  OC6  CL1 
CONECT      OC6    1 CO6 
CONECT      CR1    4 CO9  CR2 1HR1 2HR1 
CONECT      CR2    4 CR1  CR3 1HR2 2HR2 
CONECT      CL1    4 CO6  CL2 1HL1 2HL1 
CONECT      CL2    4 CL1  CL3 1HL2 2HL2 
CONECT      CR3    4 CR2  CR4 1HR3 2HR3 
CONECT      CR4    4 CR3  CR5 1HR4 2HR4 
CONECT      CR5    4 CR4  CR6 1HR5 2HR5 
CONECT      CR6    4 CR5  CR7 1HR6 2HR6 
CONECT      CR7    4 CR6  CR8 1HR7 2HR7 
CONECT      CR8    4 CR7  CR9 1HR8 2HR8 
CONECT      CR9    4 CR8 CR10 1HR9 2HR9 
CONECT     CR10    4 CR9 CR11  HC'  HF  
CONECT     CR11    4CR10 CR12  HG  1HG  
CONECT     CR12    4CR11 CR13  HH  1HH  
CONECT     CR13    4CR12 CR14  HI   HJ  
CONECT     CR14    4CR13 CR15  HK   HL  
CONECT     CR15    4CR14 CR16  HM   HN  
CONECT     CR16    4CR15  HO   HP   HQ  
CONECT      CL3    4 CL2  CL4 1HL3 2HL3 
CONECT      CL4    4 CL3  CL5 1HL4 2HL4 
CONECT      CL5    4 CL4  CL6 1HL5 2HL5 
CONECT      CL6    4 CL5  CL7 1HL6 2HL6 
CONECT      CL7    4 CL6  CL8 1HL7 2HL7 
CONECT      CL8    4 CL7  CL9 1HL8 2HL8 
CONECT      CL9    4 CL8 CL10 1HL9 2HL9 
CONECT     CL10    4 CL9 CL11  HR   HS  
CONECT     CL11    4CL10 CL12  HT   HU  
CONECT     CL12    4CL11 CL13  HV   HW  
CONECT     CL13    4CL12 CL14  HX1  HX2 
CONECT     CL14    4CL13 CL15  HY1  HY2 
CONECT     CL15    4CL14  HZ1  HZ2  HZ3 
CONECT      CI1    4 OI1  CI2  CI6  HI1 
CONECT      CI2    4 CI1  CI3  OI2  HI2 
CONECT      CI3    4 CI2  CI4  OI3  HI3 
CONECT      CI4    4 CI3  CI5  OI4  HI4 
CONECT      CI5    4 CI4  CI6  OI5  HI5 
CONECT      CI6    4 CI1  CI5  OI6  HI6 
CONECT      OI2    2 CI2  HA  
CONECT      OI3    2 CI3  HB  
CONECT      OI4    2 CI4  HC  
CONECT      OI5    2 CI5  HD  
CONECT      OI6    2 CI6  HE  
CONECT      HI1    1 CI1 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1HR1    1 CR1 
CONECT     2HR1    1 CR1 
CONECT     1HL1    1 CL1 
CONECT     2HL1    1 CL1 
CONECT     1HR2    1 CR2 
CONECT     2HR2    1 CR2 
CONECT     1HR3    1 CR3 
CONECT     2HR3    1 CR3 
CONECT     1HL2    1 CL2 
CONECT     2HL2    1 CL2 
CONECT     1HL3    1 CL3 
CONECT     2HL3    1 CL3 
CONECT     1HR4    1 CR4 
CONECT     2HR4    1 CR4 
CONECT     1HR5    1 CR5 
CONECT     2HR5    1 CR5 
CONECT     1HR6    1 CR6 
CONECT     2HR6    1 CR6 
CONECT     1HR7    1 CR7 
CONECT     2HR7    1 CR7 
CONECT     1HR8    1 CR8 
CONECT     2HR8    1 CR8 
CONECT     1HR9    1 CR9 
CONECT     2HR9    1 CR9 
CONECT      HC'    1CR10 
CONECT     1HL4    1 CL4 
CONECT     2HL4    1 CL4 
CONECT     1HL5    1 CL5 
CONECT     2HL5    1 CL5 
CONECT     1HL6    1 CL6 
CONECT     2HL6    1 CL6 
CONECT     1HL7    1 CL7 
CONECT     2HL7    1 CL7 
CONECT     1HL8    1 CL8 
CONECT     2HL8    1 CL8 
CONECT     1HL9    1 CL9 
CONECT     2HL9    1 CL9 
CONECT      HI2    1 CI2 
CONECT      HI6    1 CI6 
CONECT      HI3    1 CI3 
CONECT      HA     1 OI2 
CONECT      HI4    1 CI4 
CONECT      HB     1 OI3 
CONECT      HI5    1 CI5 
CONECT      HC     1 OI4 
CONECT      HD     1 OI5 
CONECT      HE     1 OI6 
xxCONECT      H11    1 O11 
CONECT      HF     1CR10 
CONECT      HG     1CR11 
CONECT      HH     1CR12 
CONECT      HI     1CR13 
CONECT      HJ     1CR13 
CONECT      HK     1CR14 
CONECT      HL     1CR14 
CONECT      HM     1CR15 
CONECT      HN     1CR15 
CONECT      HO     1CR16 
CONECT      HP     1CR16 
CONECT      HQ     1CR16 
CONECT      HR     1CL10 
CONECT      HS     1CL10 
CONECT      HT     1CL11 
CONECT      HU     1CL11 
CONECT      HV     1CL12 
CONECT      HW     1CL12 
CONECT      HX1    1CL13 
CONECT      HX2    1CL13 
CONECT      HY1    1CL14 
CONECT      HY2    1CL14 
CONECT      HZ1    1CL15 
CONECT      HZ2    1CL15 
CONECT      HZ3    1CL15 
CONECT     1HG     1CR11 
CONECT     1HH     1CR12 
END
HET    PII            137
HETNAM     PII 2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-
HETNAM   2 PII PENTAHYDROXYCYCLOHEXYL]OXY}PHOSPHORYL)OXY]-1-
HETNAM   3 PII [(PALMITOYLOXY)METHYL]ETHYL HEPTADECANOATE
FORMUL      PII    C42 H81 O13 P1

RESIDUE   PIL     43
CONECT     CL25    1 C24 
CONECT      C24    3CL25  C23  C18 
CONECT      C23    3 C24  N22  H23 
CONECT      N22    2 C23  C21 
CONECT      C21    3 N22  C19  H21 
CONECT      C19    3 C21  C18 CL20 
CONECT     CL20    1 C19 
CONECT      C18    3 C24  C19  N16 
CONECT      N16    3 C18  C15  H16 
CONECT      C15    3 N16  C14  O17 
CONECT      O17    1 C15 
CONECT      C14    3 C15  C13  C1  
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  C9   H12 
CONECT      C9     3 C12  O10  C2  
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10 1H11 2H11 3H11 
CONECT      C2     3 C9   C1   O3  
CONECT      C1     3 C14  C2   H1  
CONECT      O3     2 C2   C4  
CONECT      C4     4 O3   C8   C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C4   C7  1H8  2H8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H16    1 N16 
CONECT      H21    1 C21 
CONECT      H23    1 C23 
END
HET    PIL             43
HETSYN     PIL PICLAMILAST
HETNAM     PIL 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-
HETNAM   2 PIL METHOXYBENZAMIDE
FORMUL      PIL    C18 H18 N2 O3 CL2

RESIDUE   PIM     19
CONECT      N1     3 C2   C5   HN1 
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   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      HN1    1 N1  
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 
END
HET    PIM             19
HETNAM     PIM 4-PHENYL-1H-IMIDAZOLE
FORMUL      PIM    C9 H8 N2

RESIDUE   PIN     36
CONECT      C1     4 C2   S1  1H1  2H1  
CONECT      C2     4 C1   N1  1H2  2H2  
CONECT      N1     3 C2   C3   C4  
CONECT      C3     4 N1   C4' 1H3  2H3  
CONECT      C4     4 N1   C3' 1H4  2H4  
CONECT      C1'    4 C2'  S1' 1H1' 2H1' 
CONECT      C2'    4 C1'  N1' 1H2' 2H2' 
CONECT      N1'    3 C2'  C3'  C4' 
CONECT      C3'    4 C4   N1' 1H3' 2H3' 
CONECT      C4'    4 C3   N1' 1H4' 2H4' 
CONECT      S1     4 C1   O1   O2   O3  
CONECT      S1'    4 C1'  O1'  O2'  O3' 
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      O3     2 S1   HO3 
CONECT      O1'    1 S1' 
CONECT      O2'    1 S1' 
CONECT      O3'    2 S1' 'HO3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT      HO3    1 O3  
CONECT     'HO3    1 O3' 
END
HET    PIN             36
HETSYN     PIN PIPES; 1,4-PIPERAZINEDIETHANESULFONIC ACID
HETNAM     PIN PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)
FORMUL      PIN    C8 H18 N2 O6 S2

RESIDUE   PIO     96
CONECT      C1     4 O1   C2   C6   H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   C5   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   P5  
CONECT      O6     2 C6   HO6 
CONECT      P1     4 O1   O11  O12  O13 
CONECT      O11    1 P1  
CONECT      O12    2 P1  2HP1 
CONECT      O13    2 P1   C1C 
CONECT      P4     4 O4   O41  O42  O43 
CONECT      O41    1 P4  
CONECT      O42    2 P4  2HP4 
CONECT      O43    2 P4  3HP4 
CONECT      P5     4 O5   O53  O52  O51 
CONECT      O53    2 P5  3HP5 
CONECT      O52    2 P5  2HP5 
CONECT      O51    1 P5  
CONECT      C1C    4 O13  C2C 1HC1 2HC1 
CONECT      C2C    4 C1C  O2C  C3C  HC2 
CONECT      C3C    4 C2C  O3C 1HC3 2HC3 
CONECT      O2C    2 C2C  C1A 
CONECT      O3C    2 C3C  C1B 
CONECT      C1A    3 O2C  O1A  C2A 
CONECT      O1A    1 C1A 
CONECT      C2A    4 C1A  C3A 1H2A 2H2A 
CONECT      C3A    4 C2A  C4A 1H3A 2H3A 
CONECT      C4A    4 C3A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A  C6A 1H5A 2H5A 
CONECT      C6A    4 C5A  C7A 1H6A 2H6A 
CONECT      C7A    4 C6A  C8A 1H7A 2H7A 
CONECT      C8A    4 C7A 1H8A 2H8A 3H8A 
CONECT      C1B    3 O3C  O1B  C2B 
CONECT      O1B    1 C1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B 1H3B 2H3B 
CONECT      C4B    4 C3B  C5B 1H4B 2H4B 
CONECT      C5B    4 C4B  C6B 1H5B 2H5B 
CONECT      C6B    4 C5B  C7B 1H6B 2H6B 
CONECT      C7B    4 C6B  C8B 1H7B 2H7B 
CONECT      C8B    4 C7B 1H8B 2H8B 3H8B 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO6    1 O6  
CONECT     1HC1    1 C1C 
CONECT     2HC1    1 C1C 
CONECT      HC2    1 C2C 
CONECT     1HC3    1 C3C 
CONECT     2HC3    1 C3C 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
CONECT     3H8A    1 C8A 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     3H8B    1 C8B 
xxCONECT     2HP1    1 O12 
xxCONECT     2HP4    1 O42 
xxCONECT     3HP4    1 O43 
xxCONECT     2HP5    1 O52 
xxCONECT     3HP5    1 O53 
END
HET    PIO             96
HETSYN     PIO L-ALPHA-PHOSPHATIDYL-D-MYO-INOSITOL 4,5-DIPHOSPHATE,
HETSYN   2 PIO DIOCTANOYL; L-ALPHA-PHOSPHATIDYLINOSITOL 4,5-
HETSYN   3 PIO DIPHOSPHATE SODIUM SALT; PIP2; 1,2-DIACYL-SN-GLYCERO-
HETSYN   4 PIO 3-PHOSPHO-(1-D-MYO-INOSITOL4,5-BISPHOSPHATE);
HETSYN   5 PIO TRIPHOSPHOINOSITIDE
HETNAM     PIO L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE,
HETNAM   2 PIO D(+)SN1,2DI-O-OCTANOYLGLYCERYL
FORMUL      PIO    C25 H49 O19 P3

RESIDUE   PIP     17
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    PIP             17
HETNAM     PIP PIPERIDINE
FORMUL      PIP    C5 H11 N1

RESIDUE   PIQ     29
CONECT      N      3 C2   HN1  HN2 
CONECT      C2     3 N    N1   N3  
CONECT      N1     3 C2   C7A  CM  
CONECT      C7A    3 N1   C7   C3A 
CONECT      C7     3 C7A  C6   H7  
CONECT      C6     3 C7   C1'  C5  
CONECT      C1'    3 C6   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      N3     2 C2   C3A 
CONECT      CM     4 N1  1HM  2HM  3HM  
CONECT      C3A    3 C7A  N3   N4  
CONECT      N4     2 C3A  C5  
CONECT      C5     3 C6   N4   H5  
CONECT      HN1    1 N   
CONECT      HN2    1 N   
CONECT      H7     1 C7  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H5     1 C5  
END
HET    PIQ             29
HETNAM     PIQ 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE
FORMUL      PIQ    C13 H12 N4

RESIDUE   PIR     32
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   C1' 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   N5  
CONECT      N5     3 C5  1HN5 2HN5 
CONECT      C6     3 C1   C5   H6  
CONECT      C1'    4 C2   C2'  N4'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2' 'HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 C3'  C5'  N4'  H4' 
CONECT      N4'    3 C1'  C4' 'HN4 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5' 'HO5 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
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     'HN4    1 N4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     'HO5    1 O5' 
END
HET    PIR             32
HETNAM     PIR 2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
FORMUL      PIR    C11 H16 N2 O3

RESIDUE   PIS     12
CONECT      P1     4 O1   O2   O3   O5  
CONECT      O1     2 P1   P2  
CONECT      P2     4 O1   S1   O4   O6  
CONECT      S1     1 P2  
CONECT      O2     2 P1   HO2 
CONECT      O3     2 P1   HO3 
CONECT      O4     2 P2   HO4 
CONECT      O5     1 P1  
CONECT      O6     1 P2  
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
END
HET    PIS             12
HETSYN     PIS THIOPYROPHOSPHATE
HETNAM     PIS TRIHYDROGEN THIODIPHOSPHATE
FORMUL      PIS    H3 O6 P2 S1

RESIDUE   PIU     42
CONECT      S1     4 N1   O1   O2   C5  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      C1     3 C6   H1   C2  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C6     3 C1   C5   H6  
CONECT      C2     3 C1   C3   C15 
CONECT      C5     3 S1   C4   C6  
CONECT      C15    4 C2  1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  N2  
CONECT      N2     3 C16  C10  C11 
CONECT      C7     3 C8   H7   C11 
CONECT      C9     3 C10  H9   C8  
CONECT      C10    3 N2   C9   C14 
CONECT      C11    3 N2   C7   C13 
CONECT      C8     3 C7   C9   C12 
CONECT      C12    4 C8  1H12 2H12 3H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C14    4 C10 1H14 2H14 3H14 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
END
HET    PIU             42
HETSYN     PIU 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM
HETNAM     PIU 1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-
HETNAM   2 PIU TRIMETHYLPYRIDINIUM
FORMUL      PIU    C16 H21 N2 O2 S1 1+

RESIDUE   PIV     17
CONECT      CT     4 C1   C2   C3   C   
CONECT      C1     4 CT  1H1  2H1  3H1  
CONECT      C2     4 CT  1H2  2H2  3H2  
CONECT      C3     4 CT  1H3  2H3  3H3  
CONECT      C      3 CT   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
xxCONECT      HO2    1 O2  
END
HET    PIV             17
HETNAM     PIV PIVALIC ACID
FORMUL      PIV    C5 H10 O2

RESIDUE   PKF    104
CONECT      C1     3 O1   O2   N1  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C2  
CONECT      C2     4 O2   C3  2H2  1H2  
CONECT      C3     3 C2   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   H7  
CONECT      C8     3 C6   C7   H8  
CONECT      N1     3 C1   C9   C10 
CONECT      C9     4 N1   C12 2H9  1H9  
CONECT      C10    4 N1   C11  C13  H10 
CONECT      C11    4 C10  C12 2H11 1H11 
CONECT      C12    4 C9   C11 2H12 1H12 
CONECT      C13    3 C10  O3   N2  
CONECT      O3     1 C13 
CONECT      N2     3 C13  C15  H2  
CONECT      C14    4 C17  C19 2H14 1H14 
CONECT      C15    4 N2   C16  C18  H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C14  C16 2H17 1H17 
CONECT      C18    3 C15  O4   N4  
CONECT      O4     1 C18 
CONECT      C19    4 C14  N3  2H19 1H19 
CONECT      N3     4 C19 3H3  2H3  1H3  
CONECT      N20    3 C28  P1   H20 
CONECT      O5     2 P1   H5O 
CONECT      O6     1 P1  
CONECT      C21    3 C28  O7   N5  
CONECT      C22    3 C23  C27  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C31  H24 
CONECT      N4     3 C18  C25 1H4N 
CONECT      C25    4 N4   C26  P1   H25 
CONECT      C26    4 C25  C27 2H26 1H26 
CONECT      C27    3 C22  C26  C30 
CONECT      C28    4 N20  C21  C29  H28 
CONECT      C29    4 C28 3H29 2H29 1H29 
CONECT      O7     1 C21 
CONECT      C30    3 C27  C31  H30 
CONECT      C31    3 C24  C30  H31 
CONECT      P1     4 N20  O5   O6   C25 
CONECT      C32    4 O8  3H32 2H32 1H32 
CONECT      O8     2 C32  C37 
CONECT      N5     3 C21  C33  C34 
CONECT      C33    4 N5   C36 2H33 1H33 
CONECT      C34    4 N5   C35  C37  H34 
CONECT      C35    4 C34  C36 2H35 1H35 
CONECT      C36    4 C33  C35 2H36 1H36 
CONECT      C37    3 O8   C34  O9  
CONECT      O9     1 C37 
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
xxCONECT      H5O    1 O5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT      H10    1 C10 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT      H2     1 N2  
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT      H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT     3H3     1 N3  
CONECT     2H3     1 N3  
CONECT     1H3     1 N3  
CONECT      H20    1 N20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H4N    1 N4  
CONECT      H25    1 C25 
CONECT     2H26    1 C26 
CONECT     1H26    1 C26 
CONECT      H28    1 C28 
CONECT     3H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT     3H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H32    1 C32 
CONECT     2H33    1 C33 
CONECT     1H33    1 C33 
CONECT      H34    1 C34 
CONECT     2H35    1 C35 
CONECT     1H35    1 C35 
CONECT     2H36    1 C36 
CONECT     1H36    1 C36 
END
HET    PKF            104
HETNAM     PKF CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME
FORMUL      PKF    C36 H52 N6 O9 P1 1+

RESIDUE   PL1    148
CONECT      C1     3 NA   O1   C2  
CONECT      C10    3 NG   C9   C12 
CONECT      C12    3 C10  O12  NH  
CONECT      C13    4 NH   H13  C14  C30 
CONECT      C14    4 C13  H14  OH1  C27 
CONECT      C2     4 C1   H2   NB   C3  
CONECT      C27    3 C14  NJ   C28 
CONECT      C28    3 C27  H28  NI  
CONECT      C29    3 NJ   H29  NI  
CONECT      C3     4 C2   H3E  H3X  NC  
CONECT      C30    3 C13  O30  NK  
CONECT      C31    4 NK   H31  CB   C33 
CONECT      C33    4 C31  H33  OH2  C34 
CONECT      C34    4 C33  H34  CC   C36 
CONECT      C36    3 C34  O36  NL  
CONECT      C37    4 NL   H37  C38  C40 
CONECT      C38    4 C37  H38  OH3  CD  
CONECT      C4     3 ND   O4   C5  
CONECT      C40    3 C37  O40  NM  
CONECT      C41    4 NM   H1E  H1X  C42 
CONECT      C42    4 C41  H2E  H2X  C43 
CONECT      C43    3 C42  S43  NN  
CONECT      C44    3 S43  H44  C45 
CONECT      C45    3 C44  NN   C46 
CONECT      C46    3 C45  S46  NO  
CONECT      C47    3 S46  H47  C48 
CONECT      C48    3 C47  NO   C49 
CONECT      C49    3 C48  O49  NP  
CONECT      C5     4 C4   H5E  H5X  C6  
CONECT      C51    4 NP   H6E  H6X  C52 
CONECT      C52    4 C51  H7E  H7X  C53 
CONECT      C53    4 C52  H8E  H8X  NQ  
CONECT      C54    4 NQ   CE   H54  C56 
CONECT      C56    3 C54  C57  C61 
CONECT      C57    3 C56  H57  C58 
CONECT      C58    3 C57  H58  C59 
CONECT      C59    3 C58  H59  C60 
CONECT      C6     4 C5   NC   H6   C7  
CONECT      C60    3 C59  H60  C61 
CONECT      C61    3 C56  C60  H61 
CONECT      C7     3 C6   NE   NG  
CONECT      C8     3 NE   C9   NF  
CONECT      C9     3 C10  C8   CA  
CONECT      CA     4 C9   HAA  HAB  HAC 
CONECT      CB     4 C31  HBA  HBB  HBC 
CONECT      CC     4 C34  HCA  HCB  HCC 
CONECT      CD     4 C38  HDA  HDB  HDC 
CONECT      CE     4 C54  HEA  HEB  HEC 
CONECT      NA     3 C1   HA1  HA2 
CONECT      NB     3 C2   HB1  HB2 
CONECT      NC     3 C3   C6   HNC 
CONECT      ND     3 C4   HD1  HD2 
CONECT      NE     2 C7   C8  
CONECT      NF     3 C8   HF1  HF2 
CONECT      NG     3 C10  C7  CO   
CONECT      NH     3 C12  C13  HNH 
CONECT      NI     3 C28  C29  HNI 
CONECT      NJ     2 C27  C29 
CONECT      NK     3 C30  C31  HNK 
CONECT      NL     3 C36  C37  HNL 
CONECT      NM     3 C40  C41  HNM 
CONECT      NN     2 C43  C45 
CONECT      NO     2 C46  C48 
CONECT      NP     3 C49  C51  HNP 
CONECT      NQ     3 C53  C54  HNQ 
CONECT      O1     1 C1  
CONECT      O12    1 C12 
CONECT      O1P    2 O2P CO   
CONECT      O2P    2 O1P  H2P 
CONECT      O30    1 C30 
CONECT      O36    1 C36 
CONECT      O4     1 C4  
CONECT      O40    1 C40 
CONECT      O49    1 C49 
CONECT      OH1    2 C14  HO1 
CONECT      OH2    2 C33  HO2 
CONECT      OH3    2 C38  HO3 
CONECT      S43    2 C43  C44 
CONECT      S46    2 C46  C47 
CONECT     CO      2 NG   O1P 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H1E    1 C41 
CONECT      H1X    1 C41 
CONECT      H2     1 C2  
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H2E    1 C42 
CONECT      H2P    1 O2P 
CONECT      H2X    1 C42 
CONECT      H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H3E    1 C3  
CONECT      H3X    1 C3  
CONECT      H44    1 C44 
CONECT      H47    1 C47 
CONECT      H54    1 C54 
CONECT      H57    1 C57 
CONECT      H58    1 C58 
CONECT      H59    1 C59 
CONECT      H5E    1 C5  
CONECT      H5X    1 C5  
CONECT      H6     1 C6  
CONECT      H60    1 C60 
CONECT      H61    1 C61 
CONECT      H6E    1 C51 
CONECT      H6X    1 C51 
CONECT      H7E    1 C52 
CONECT      H7X    1 C52 
CONECT      H8E    1 C53 
CONECT      H8X    1 C53 
CONECT      HA1    1 NA  
CONECT      HA2    1 NA  
CONECT      HAA    1 CA  
CONECT      HAB    1 CA  
CONECT      HAC    1 CA  
CONECT      HB1    1 NB  
CONECT      HB2    1 NB  
CONECT      HBA    1 CB  
CONECT      HBB    1 CB  
CONECT      HBC    1 CB  
CONECT      HCA    1 CC  
CONECT      HCB    1 CC  
CONECT      HCC    1 CC  
CONECT      HD1    1 ND  
CONECT      HD2    1 ND  
CONECT      HDA    1 CD  
CONECT      HDB    1 CD  
CONECT      HDC    1 CD  
CONECT      HEA    1 CE  
CONECT      HEB    1 CE  
CONECT      HEC    1 CE  
CONECT      HF1    1 NF  
CONECT      HF2    1 NF  
CONECT      HNC    1 NC  
CONECT      HNH    1 NH  
CONECT      HNI    1 NI  
CONECT      HNK    1 NK  
CONECT      HNL    1 NL  
CONECT      HNM    1 NM  
CONECT      HNP    1 NP  
CONECT      HNQ    1 NQ  
CONECT      HO1    1 OH1 
CONECT      HO2    1 OH2 
CONECT      HO3    1 OH3 
END
HET    PL1            148
HETNAM     PL1 COBALT (III)-DEGLYCOPEPLEOMYCIN
FORMUL      PL1    C48 H68 N17 O12 CO1 S2 1+

RESIDUE   PL2     48
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C5M  C6  
CONECT      C6     3 N1   C5   H6  
CONECT      P      4 OP2  OP4  OP1  OP3 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     4 N    CB  1HA  2HA  
CONECT      CG     4 CD   CB  1HG  2HG  
CONECT      OP2    1 P   
CONECT      OP3    2 P   HOP3 
CONECT      OP1    2 P   HOP1 
CONECT      OP4    2 P    C5M 
CONECT      C5M    4 C5   OP4 1H5M 2H5M 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH2    2 CZ  HNH2 
CONECT      NH1    3 CZ  1HH1 2HH1 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      H6     1 C6  
CONECT      HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     HOP3    1 OP3 
CONECT     HOP1    1 OP1 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HNE    1 NE  
CONECT     HNH2    1 NH2 
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
END
HET    PL2             48
HETNAM     PL2 (4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}
HETNAM   2 PL2 -5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN
HETNAM   3 PL2 PHOSPHATE
FORMUL      PL2    C13 H24 N5 O5 P1

RESIDUE   PL3     51
CONECT      C1     4 O1   C2  1H1C 2H1C 
CONECT      O1     2 C1   HO  
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   CA  1H9C 2H9C 
CONECT      CA     4 C9   CB  1HAC 2HAC 
CONECT      CB     4 CA   CC  1HBC 2HBC 
CONECT      CC     4 CB   CD  1HCC 2HCC 
CONECT      CD     4 CC   CE  1HDC 2HDC 
CONECT      CE     4 CD   CF  1HEC 2HEC 
CONECT      CF     4 CE   CG  1HFC 2HFC 
CONECT      CG     4 CF  1HGC 2HGC 3HGC 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1HAC    1 CA  
CONECT     2HAC    1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT     1HFC    1 CF  
CONECT     2HFC    1 CF  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     3HGC    1 CG  
CONECT      HO     1 O1  
END
HET    PL3             51
HETNAM     PL3 HEXADECAN-1-OL
FORMUL      PL3    C16 H34 O1

RESIDUE   PL9    135
CONECT      C2     3 C3   C1   HC2 
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   C5   O1  
CONECT      C5     3 C4   C6   C52 
CONECT      C6     3 C5   C1   C53 
CONECT      C1     3 C2   C6   O2  
CONECT      C7     4 C3   C8  1HC7 2HC7 
CONECT      C8     3 C7   C9   HC8 
CONECT      C9     3 C8   C10  C11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C21 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  C26 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  C31 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C35  C36 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C40  C41 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      C41    4 C39  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    3 C42  C44  H43 
CONECT      C44    3 C43  C45  C46 
CONECT      C45    4 C44 1H45 2H45 3H45 
CONECT      C46    4 C44  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    3 C48  C50  C51 
CONECT      C50    4 C49 1H50 2H50 3H50 
CONECT      C51    4 C49 1H51 2H51 3H51 
CONECT      C52    4 C5  1H52 2H52 3H52 
CONECT      C53    4 C6  1H53 2H53 3H53 
CONECT      O1     1 C4  
CONECT      O2     1 C1  
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT      HC2    1 C2  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      HC8    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT      H48    1 C48 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
END
HET    PL9            135
HETSYN     PL9 PLASTOQUINONE 9
HETNAM     PL9 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,
HETNAM   2 PL9 6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-
HETNAM   3 PL9 CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-
HETNAM   4 PL9 BENZOQUINONE
FORMUL      PL9    C53 H80 O2

RESIDUE   PLA     44
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     4 N    CB1  C    CB2 
CONECT      CB1    4 CA   CG  1HB1 2HB1 
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
CONECT      CG     3 CB1  OD1  OD2 
CONECT      OD1    1 CG  
CONECT      OD2    2 CG   HOD 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN     1 N   
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
xxCONECT      HOD    1 OD2 
xxCONECT      HXT    1 OXT 
END
HET    PLA             44
HETSYN     PLA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     PLA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 PLA YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID
FORMUL      PLA    C13 H19 N2 O9 P1

RESIDUE   PLB     38
CONECT     CL20    1 C16 
CONECT      C16    3CL20  C17  C15 
CONECT      C15    3 C16  C14  H15 
CONECT      C14    3 C15  C13 CL19 
CONECT     CL19    1 C14 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C13  H18 
CONECT      C13    3 C14  C18  C11 
CONECT      C11    3 C13  N10  O12 
CONECT      O12    1 C11 
CONECT      N10    3 C11  C2   H10 
CONECT      C2     3 N10  C3   C1  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   O21 
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C2   C6   C7  
CONECT      C7     3 C1   O9   O8  
CONECT      O9     1 C7  
CONECT      O8     2 C7   HO8 
CONECT      O21    2 C5   C22 
CONECT      C22    3 O21  N23  N27 
CONECT      N27    2 C22  C26 
CONECT      C26    3 N27  C25  H26 
CONECT      C25    3 C26  C24  H25 
CONECT      C24    3 C25  N23  H24 
CONECT      N23    2 C22  C24 
xxCONECT      HO8    1 O8  
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H10    1 N10 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
END
HET    PLB             38
HETSYN     PLB 5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID
HETNAM     PLB 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)
HETNAM   2 PLB BENZOIC ACID
FORMUL      PLB    C18 H11 N3 O4 CL2

RESIDUE   PLC    107
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      C4     4 C5   O4P 1H4  2H4  
CONECT      C5     4 C4   N   1H5  2H5  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
CONECT      C'     3 C1'  O'   O2  
CONECT      C1'    4 C'   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  C8' 1H7' 2H7' 
CONECT      C8'    4 C7'  C9' 1H8' 2H8' 
CONECT      C9'    4 C8' 'C10 1H9' 2H9' 
CONECT     'C10    4 C9' 'C11 1HT' 2HT' 
CONECT     'C11    4'C10 1HE' 2HE' 3HE' 
CONECT      C"     3 C1"  O"   O3  
CONECT      C1"    4 C"   C2" 1H1" 2H1" 
CONECT      C2"    4 C1"  C3" 1H2" 2H2" 
CONECT      C3"    4 C2"  C4" 1H3" 2H3" 
CONECT      C4"    4 C3"  C5" 1H4" 2H4" 
CONECT      C5"    4 C4"  C6" 1H5" 2H5" 
CONECT      C6"    4 C5"  C7" 1H6" 2H6" 
CONECT      C7"    4 C6"  C8" 1H7" 2H7" 
CONECT      C8"    4 C7"  C9" 1H8" 2H8" 
CONECT      C9"    4 C8" "C10 1H9" 2H9" 
CONECT     "C10    4 C9" "C11 1HT" 2HT" 
CONECT     "C11    4"C10 1HE" 2HE" 3HE" 
CONECT      O'     1 C'  
CONECT      O"     1 C"  
CONECT      O2     2 C2   C'  
CONECT      O3     2 C3   C"  
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 C1   P   
CONECT      O4P    2 C4   P   
CONECT      N      4 C5   C6   C7   C8  
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     1HT'    1'C10 
CONECT     2HT'    1'C10 
CONECT     1HE'    1'C11 
CONECT     2HE'    1'C11 
CONECT     3HE'    1'C11 
CONECT     1H1"    1 C1" 
CONECT     2H1"    1 C1" 
CONECT     1H2"    1 C2" 
CONECT     2H2"    1 C2" 
CONECT     1H3"    1 C3" 
CONECT     2H3"    1 C3" 
CONECT     1H4"    1 C4" 
CONECT     2H4"    1 C4" 
CONECT     1H5"    1 C5" 
CONECT     2H5"    1 C5" 
CONECT     1H6"    1 C6" 
CONECT     2H6"    1 C6" 
CONECT     1H7"    1 C7" 
CONECT     2H7"    1 C7" 
CONECT     1H8"    1 C8" 
CONECT     2H8"    1 C8" 
CONECT     1H9"    1 C9" 
CONECT     2H9"    1 C9" 
CONECT     1HT"    1"C10 
CONECT     2HT"    1"C10 
CONECT     1HE"    1"C11 
CONECT     2HE"    1"C11 
CONECT     3HE"    1"C11 
xxCONECT     2HOP    1 O2P 
END
HET    PLC            107
HETNAM     PLC DIUNDECYL PHOSPHATIDYL CHOLINE
FORMUL      PLC    C32 H65 N1 O8 P1 1+

RESIDUE   PLD    161
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      C4     4 C5   O4P 1H4  2H4  
CONECT      C5     4 C4   N   1H5  2H5  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      C7     4 N   1H7  2H7  3H7  
CONECT      C8     4 N   1H8  2H8  3H8  
CONECT      C'     3 C1'  O'   O2  
CONECT      C1'    4 C'   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  C8' 1H7' 2H7' 
CONECT      C8'    4 C7'  C9' 1H8' 2H8' 
CONECT      C9'    4 C8' 'C10 1H9' 2H9' 
CONECT     'C10    4 C9' 'C11 1HT' 2HT' 
CONECT     'C11    4'C10 1HE' 2HE' 'C12 
CONECT      C"     3 C1"  O"   O3  
CONECT      C1"    4 C"   C2" 1H1" 2H1" 
CONECT      C2"    4 C1"  C3" 1H2" 2H2" 
CONECT      C3"    4 C2"  C4" 1H3" 2H3" 
CONECT      C4"    4 C3"  C5" 1H4" 2H4" 
CONECT      C5"    4 C4"  C6" 1H5" 2H5" 
CONECT      C6"    4 C5"  C7" 1H6" 2H6" 
CONECT      C7"    4 C6"  C8" 1H7" 2H7" 
CONECT      C8"    4 C7"  C9" 1H8" 2H8" 
CONECT      C9"    4 C8" "C10 1H9" 2H9" 
CONECT     "C10    4 C9" "C11 1HT" 2HT" 
CONECT     "C11    4"C10 1HE" 2HE" "C12 
CONECT      O'     1 C'  
CONECT      O"     1 C"  
CONECT      O2     2 C2   C'  
CONECT      O3     2 C3   C"  
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 C1   P   
CONECT      O4P    2 C4   P   
CONECT      N      4 C5   C6   C7   C8  
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     'C12    4'C11 'C13 1HA' 2HA' 
CONECT     'C13    4'C12 'C14 1HB' 2HB' 
CONECT     'C14    4'C13 'C15 1HC' 2HC' 
CONECT     'C15    4'C14 'C16 1HD' 2HD' 
CONECT     'C16    4'C15 'C17 1HF' 2HF' 
CONECT     'C17    4'C16 'C18 1HG' 2HG' 
CONECT     'C18    4'C17 'C19 1HH' 2HH' 
CONECT     'C19    4'C18 'C20 1HI' 2HI' 
CONECT     'C20    4'C19 1HJ' 2HJ' 3HJ' 
CONECT     "C12    4"C11 "C13 1HA" 2HA" 
CONECT     "C13    4"C12 "C14 1HB" 2HB" 
CONECT     "C14    4"C13 "C15 1HC" 2HC" 
CONECT     "C15    4"C14 "C16 1HD" 2HD" 
CONECT     "C16    4"C15 "C17 1HF" 2HF" 
CONECT     "C17    4"C16 "C18 1HG" 2HG" 
CONECT     "C18    4"C17 "C19 1HH" 2HH" 
CONECT     "C19    4"C18 "C20 1HI" 2HI" 
CONECT     "C20    4"C19 1HJ" 2HJ" 3HJ" 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     1HT'    1'C10 
CONECT     2HT'    1'C10 
CONECT     1HE'    1'C11 
CONECT     2HE'    1'C11 
CONECT     1H1"    1 C1" 
CONECT     2H1"    1 C1" 
CONECT     1H2"    1 C2" 
CONECT     2H2"    1 C2" 
CONECT     1H3"    1 C3" 
CONECT     2H3"    1 C3" 
CONECT     1H4"    1 C4" 
CONECT     2H4"    1 C4" 
CONECT     1H5"    1 C5" 
CONECT     2H5"    1 C5" 
CONECT     1H6"    1 C6" 
CONECT     2H6"    1 C6" 
CONECT     1H7"    1 C7" 
CONECT     2H7"    1 C7" 
CONECT     1H8"    1 C8" 
CONECT     2H8"    1 C8" 
CONECT     1H9"    1 C9" 
CONECT     2H9"    1 C9" 
CONECT     1HT"    1"C10 
CONECT     2HT"    1"C10 
CONECT     1HE"    1"C11 
CONECT     2HE"    1"C11 
xxCONECT     2HOP    1 O2P 
CONECT     1HA'    1'C12 
CONECT     2HA'    1'C12 
CONECT     1HB'    1'C13 
CONECT     2HB'    1'C13 
CONECT     1HC'    1'C14 
CONECT     2HC'    1'C14 
CONECT     1HD'    1'C15 
CONECT     2HD'    1'C15 
CONECT     1HF'    1'C16 
CONECT     2HF'    1'C16 
CONECT     1HG'    1'C17 
CONECT     2HG'    1'C17 
CONECT     1HH'    1'C18 
CONECT     2HH'    1'C18 
CONECT     1HI'    1'C19 
CONECT     2HI'    1'C19 
CONECT     1HJ'    1'C20 
CONECT     2HJ'    1'C20 
CONECT     3HJ'    1'C20 
CONECT     1HA"    1"C12 
CONECT     2HA"    1"C12 
CONECT     1HB"    1"C13 
CONECT     2HB"    1"C13 
CONECT     1HC"    1"C14 
CONECT     2HC"    1"C14 
CONECT     1HD"    1"C15 
CONECT     2HD"    1"C15 
CONECT     1HF"    1"C16 
CONECT     2HF"    1"C16 
CONECT     1HG"    1"C17 
CONECT     2HG"    1"C17 
CONECT     1HH"    1"C18 
CONECT     2HH"    1"C18 
CONECT     1HI"    1"C19 
CONECT     2HI"    1"C19 
CONECT     1HJ"    1"C20 
CONECT     2HJ"    1"C20 
CONECT     3HJ"    1"C20 
END
HET    PLD            161
HETNAM     PLD DIUNDECYL PHOSPHATIDYL CHOLINE
FORMUL      PLD    C50 H101 N1 O8 P1 1+

RESIDUE   PLE     23
CONECT      CA     4 CB   N    P    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      N      3 CA  1HN  2HN  
CONECT      P      4 CA   O1   O2   HP  
CONECT      O1     1 P   
CONECT      O2     2 P    HO2 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HP     1 P   
xxCONECT      HO2    1 O2  
END
HET    PLE             23
HETNAM     PLE LEUCINE PHOSPHINIC ACID
FORMUL      PLE    C5 H14 N1 O2 P1

RESIDUE   PLG     35
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      C      3 O    OXT  CA  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CA     4 C    N    HA2  HA1 
CONECT      N      3 C4A  CA   H   
CONECT      HXT    1 OXT 
CONECT      HA2    1 CA  
CONECT      HA1    1 CA  
CONECT      H      1 N   
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HO3    1 O3  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
END
HET    PLG             35
HETSYN     PLG N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE
HETNAM     PLG N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-
HETNAM   2 PLG PYRIDIN-4-YL-METHANE]
FORMUL      PLG    C10 H15 N2 O7 P1

RESIDUE   PLH     52
CONECT      C1     3 C2   N1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C8   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C7   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C8     3 C3   N2   O3  
CONECT      C9     4 C10  C12  N2   H9  
CONECT      C10    3 C9   N3   O4  
CONECT      C11    4 N3  1H11 2H11 3H11 
CONECT      C12    4 C9   C13 1H12 2H12 
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      N1     3 C1   O1   HN1 
CONECT      N2     3 C8   C9   HN2 
CONECT      N3     3 C10  C11  HN3 
CONECT      O1     2 N1   HO1 
CONECT      O2     1 C1  
CONECT      O3     1 C8  
CONECT      O4     1 C10 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HO1    1 O1  
END
HET    PLH             52
HETNAM     PLH METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID
FORMUL      PLH    C18 H27 N3 O4

RESIDUE   PLM     50
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   H   
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   CA  1H9  2H9  
CONECT      CA     4 C9   CB  1HA  2HA  
CONECT      CB     4 CA   CC  1HB  2HB  
CONECT      CC     4 CB   CD  1HC  2HC  
CONECT      CD     4 CC   CE  1HD  2HD  
CONECT      CE     4 CD   CF  1HE  2HE  
CONECT      CF     4 CE   CG  1HF  2HF  
CONECT      CG     4 CF  1HG  2HG  3HG  
xxCONECT      H      1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
END
HET    PLM             50
HETNAM     PLM PALMITIC ACID
FORMUL      PLM    C16 H32 O2

RESIDUE   PLO     55
CONECT      C1     4 C10 1H1  2H1   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3   H3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7   H8   C9   C14 
CONECT      C9     4 C8   H9   C11  C10 
CONECT      C10    4 C1   C5   C9   C19 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12  C18  C17  C14 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    3 C17  O20  C21 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      O20    1 C20 
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    PLO             55
HETSYN     PLO PREGNENOLONE
HETNAM     PLO (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE
FORMUL      PLO    C21 H32 O2

RESIDUE   PLP     26
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    3 C4   O4A  H4A 
CONECT      O4A    1 C4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PLP             26
HETSYN     PLP VITAMIN B6 COMPLEX
HETNAM     PLP PYRIDOXAL-5'-PHOSPHATE
FORMUL      PLP    C8 H10 N1 O6 P1

RESIDUE   PLR     27
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C5   C4A 
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5  1H5A 2H5A  O4P 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT      HO3    1 O3  
CONECT      H6     1 C6  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
END
HET    PLR             27
HETSYN     PLR 4'-DEOXYPYRIDOXINE PHOSPHATE
HETNAM     PLR (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN
HETNAM   2 PLR PHOSPHATE
FORMUL      PLR    C8 H12 N1 O5 P1

RESIDUE   PLS     39
CONECT      N      3 CA   C4A  HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   HOG 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 N    C4  1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HOG    1 OG  
xxCONECT      HXT    1 OXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PLS             39
HETSYN     PLS PYRIDOXYL-SERINE-5-MONOPHOSPHATE
HETNAM     PLS [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 PLS YLMETHYL]-SERINE
FORMUL      PLS    C11 H17 N2 O8 P1

RESIDUE   PLT     50
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    3 C4   N    H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      2 C4A  CA  
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  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   NE1  HD1 
CONECT      NE1    3 CD1  CE2  HNE 
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     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HNE    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HH2    1 CH2 
CONECT      HZ3    1 CZ3 
CONECT      HE3    1 CE3 
END
HET    PLT             50
HETNAM     PLT [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 PLT YLMETHYL]-L-TRYPTOPHANE
FORMUL      PLT    C19 H20 N3 O7 P1

RESIDUE   PLU     24
CONECT      CA     4 CB   N    P    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      N      3 CA  1HN  2HN  
CONECT      P      4 CA   O1   O2   O3  
CONECT      O1     1 P   
CONECT      O2     2 P    HO2 
CONECT      O3     2 P    HO3 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
END
HET    PLU             24
HETNAM     PLU LEUCINE PHOSPHONIC ACID
FORMUL      PLU    C5 H14 N1 O3 P1

RESIDUE   PLV     42
CONECT      N      3 CA   C4A  HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   C7  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 N    C4  1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      O3P    1 P   
CONECT      C7     4 OG  1H7  2H7  3H7  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      HO3    1 O3  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
xxCONECT      HO     1 O   
END
HET    PLV             42
HETSYN     PLV PYRIDOXYL-(O-METHYL-SERINE)-5-MONOPHOSPHATE
HETNAM     PLV N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN
HETNAM   2 PLV -4-YL}METHYL)-O-METHYL-L-SERINE
FORMUL      PLV    C12 H19 N2 O8 P1

RESIDUE   PLX    143
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 C22  C20 1H21 2H21 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   O7   O6   H6  
CONECT      O7     2 C6   HO7 
CONECT      O6     2 C6   C4  
CONECT      C4     4 O6   C5   C3   H4  
CONECT      C3     4 C4   O4  1H3  2H3  
CONECT      O4     2 C3   P1  
CONECT      P1     5 O4   O3   O2   O1   HP1 
CONECT      O1     2 P1   C2  
CONECT      C2     4 O1   C1  1H2  2H2  
CONECT      C1     4 C2   N1  1H1  2H1  
CONECT      N1     4 C1   C1C  C1B  C1A 
CONECT      C1C    4 N1  1H1C 2H1C 3H1C 
CONECT      C1B    4 N1  1H1B 2H1B 3H1B 
CONECT      C1A    4 N1  1H1A 2H1A 3H1A 
CONECT      O2     2 P1   HO2 
CONECT      C5     4 C4   O8  1H5  2H5  
CONECT      O8     2 C5   C24 
CONECT      C24    4 O8   O9   C25  H24 
CONECT      O9     2 C24  HO9 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      O3     2 P1   HO3 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      HO7    1 O7  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H24    1 C24 
CONECT      HO9    1 O9  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HP1    1 P1  
xxCONECT      HO3    1 O3  
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     3H1C    1 C1C 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     3H1B    1 C1B 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     3H1A    1 C1A 
END
HET    PLX            143
HETNAM     PLX (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-
HETNAM   2 PLX DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-
HETNAM   3 PLX PHOSPHAOCTACOSANE-6,6,11-TRIOL
FORMUL      PLX    C42 H91 N1 O8 P1

RESIDUE   PLY     48
CONECT      C1     2 C2   O2  
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   CA  1H9  2H9  
CONECT      CA     4 C9   CB  1HA  2HA  
CONECT      CB     4 CA   CC  1HB  2HB  
CONECT      CC     4 CB   CD  1HC  2HC  
CONECT      CD     4 CC   CE  1HD  2HD  
CONECT      CE     4 CD   CF  1HE  2HE  
CONECT      CF     4 CE   CG  1HF  2HF  
CONECT      CG     4 CF  1HG  2HG  3HG  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
END
HET    PLY             48
HETNAM     PLY PALMITOYL
FORMUL      PLY    C16 H31 O1

RESIDUE   PLZ     41
CONECT      N1     2 C12  C16 
CONECT      C2A    4 C12 1H2A 2H2A 3H2A 
CONECT      O3     2 C13  HO3 
CONECT      C4A    4 C19  N9  1H4A 2H4A 
CONECT      C5     4 C8   C6  1H5  2H5  
CONECT      C6     4 C5   C1  1H6  2H6  
CONECT      P      4 O4P  O2P  O1P  O3P 
CONECT      N9     3 C4A  C8   HN9 
CONECT      C8     4 C5   N9  1H8  2H8  
CONECT      C1     3 C6   O4   O2  
CONECT      O2     2 C1   HO2 
CONECT      O4     1 C1  
CONECT      C19    3 C4A  C13  C15 
CONECT      C13    3 O3   C19  C12 
CONECT      C12    3 N1   C2A  C13 
CONECT      C16    3 N1   C15  H16 
CONECT      C15    3 C19  C16  C5M 
CONECT      C5M    4 C15  O4P 1H5M 2H5M 
CONECT      O4P    2 P    C5M 
CONECT      O2P    1 P   
CONECT      O1P    2 P   HO1P 
CONECT      O3P    2 P   HO3P 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN9    1 N9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
xxCONECT      HO2    1 O2  
CONECT      H16    1 C16 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     HO1P    1 O1P 
CONECT     HO3P    1 O3P 
END
HET    PLZ             41
HETNAM     PLZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]
HETNAM   2 PLZ PYRIDIN-4-YL}METHYL)AMINO]BUTANOIC ACID
FORMUL      PLZ    C12 H19 N2 O7 P1

RESIDUE   PM1     41
CONECT      C1     3 C2   C6   C23 
CONECT      C2     3 C1   N3   H2  
CONECT      N3     3 C2   C10  C4  
CONECT      C4     3 N3   C5   N12 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 N3   C11  C13 
CONECT      C11    3 C10  N35  N12 
CONECT      N12    2 C4   C11 
CONECT      C13    3 C10  O34  C14 
CONECT      C14    3 C13  C15  C19 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C14  C18  H19 
CONECT      C23    3 C1   O33  C24 
CONECT      C24    3 C23  C29  C25 
CONECT      C25    3 C24  C26  F36 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C24  C28  F39 
CONECT      O33    1 C23 
CONECT      O34    1 C13 
CONECT      N35    3 C11 1H35 2H35 
CONECT      F36    1 C25 
CONECT      F39    1 C29 
CONECT     1H35    1 N35 
CONECT     2H35    1 N35 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
END
HET    PM1             41
HETNAM     PM1 [2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]
HETNAM   2 PM1 PYRIDIN-3-YL]-PHENYL-METHANONE
FORMUL      PM1    C21 H13 N3 O2 F2

RESIDUE   PM2     59
CONECT      C1     3 C2   C3   C13 
CONECT      C2     3 C1   C4   H2  
CONECT      C3     3 C1   C5   H3  
CONECT      C4     3 C2   C6   C7  
CONECT      C5     3 C3   C6   H5  
CONECT      C6     3 C4   C5   H6  
CONECT      C7     4 C4   N8  1H7C 2H7C 
CONECT      N8     3 C7  1H8N 2H8N 
CONECT      C9     4 C10  C13 1H9C 2H9C 
CONECT      C10    4 C9   N14 1H10 2H10 
CONECT      C11    3 O12  N14  C17 
CONECT      O12    1 C11 
CONECT      C13    4 C1   C9   C16  H13 
CONECT      N14    3 C10  C11  C15 
CONECT      C15    4 N14  C16 1H15 2H15 
CONECT      C16    4 C13  C15 1H16 2H16 
CONECT      C17    3 C11  C18  C19 
CONECT      C18    3 C17  C20  H18 
CONECT      C19    3 C17  N21  H19 
CONECT      C20    3 C18  C22  C23 
CONECT      N21    2 C19  C23 
CONECT      C22    4 C20  C24 1H22 2H22 
CONECT      C23    3 C20  N21  H23 
CONECT      C24    4 C22  C25 1H24 2H24 
CONECT      C25    3 C24  C26  C27 
CONECT      C26    3 C25  C28  H26 
CONECT      C27    3 C25  C29  H27 
CONECT      C28    3 C26  C30  H28 
CONECT      C29    3 C27  C30  H29 
CONECT      C30    3 C28  C29  H30 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H13    1 C13 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8N    1 N8  
CONECT     2H8N    1 N8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
END
HET    PM2             59
HETSYN     PM2 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL
HETSYN   2 PM2 - PYRIDIN-3-YL)-METHANONE
HETNAM     PM2 1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}
HETNAM   2 PM2 PIPERIDIN-4-YL)PHENYL]METHANAMINE
FORMUL      PM2    C26 H29 N3 O1

RESIDUE   PM3     31
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CD2    3 CG   HD2  CE2 
CONECT      CE2    3 CD2  HE2  CZ  
CONECT      CZ     3 CE1  CE2  CH4 
CONECT      CH4    4 CZ  1HH4 2HH4  P   
CONECT      P      4 CH4  O2   O1   O3  
CONECT      O1     2 P    HO1 
CONECT      O2     1 P   
CONECT      O3     2 P    HO3 
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
xxCONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     1HH4    1 CH4 
CONECT     2HH4    1 CH4 
xxCONECT      HO1    1 O1  
xxCONECT      HO3    1 O3  
END
HET    PM3             31
HETNAM     PM3 2-AMINO-3-(4-PHOSPHONOMETHYL-PHENYL)-PROPIONIC ACID
FORMUL      PM3    C10 H14 N1 O5 P1

RESIDUE   PM4     61
CONECT      O23    2 P24  H23 
CONECT      P24    4 O23  O27  O26  H24 
CONECT      O26    1 P24 
CONECT      O27    2 P24  C28 
CONECT      C28    4 O27  C29 1H28 2H28 
CONECT      C29    4 C28  C32  C30  C31 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C32    4 C29  C34  O33  H32 
CONECT      O33    2 C32  H33 
CONECT      C34    3 C32  N36  O35 
CONECT      O35    1 C34 
CONECT      N36    3 C34  C37  H36 
CONECT      C37    4 N36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    3 C38  N41  O40 
CONECT      O40    1 C39 
CONECT      N41    3 C39  C42  H41 
CONECT      C42    4 N41  C43 1H42 2H42 
CONECT      C43    4 C42  S1  1H43 2H43 
CONECT      S1     2 C43  C1  
CONECT      C1     3 S1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H41    1 N41 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H36    1 N36 
CONECT      H32    1 C32 
CONECT      H33    1 O33 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H24    1 P24 
xxCONECT      H23    1 O23 
END
HET    PM4             61
HETNAM     PM4 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-
HETNAM   2 PM4 3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL)
HETNAM   3 PM4 HEXANETHIOATE
FORMUL      PM4    C17 H33 N2 O7 P1 S1

RESIDUE   PM5     64
CONECT      O23    2 P24  H23 
CONECT      P24    4 O23  O27  O26  H24 
CONECT      O26    1 P24 
CONECT      O27    2 P24  C28 
CONECT      C28    4 O27  C29 1H28 2H28 
CONECT      C29    4 C28  C32  C30  C31 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C32    4 C29  C34  O33  H32 
CONECT      O33    2 C32  H33 
CONECT      C34    3 C32  N36  O35 
CONECT      O35    1 C34 
CONECT      N36    3 C34  C37  H36 
CONECT      C37    4 N36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    3 C38  N41  O40 
CONECT      O40    1 C39 
CONECT      N41    3 C39  C42  H41 
CONECT      C42    4 N41  C43 1H42 2H42 
CONECT      C43    4 C42  S1  1H43 2H43 
CONECT      S1     2 C43  C1  
CONECT      C1     3 S1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H41    1 N41 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H36    1 N36 
CONECT      H32    1 C32 
CONECT      H33    1 O33 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H24    1 P24 
xxCONECT      H23    1 O23 
END
HET    PM5             64
HETNAM     PM5 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-
HETNAM   2 PM5 3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL)
HETNAM   3 PM5 HEPTANETHIOATE
FORMUL      PM5    C18 H35 N2 O7 P1 S1

RESIDUE   PM8     73
CONECT      O23    2 P24  H23 
CONECT      P24    4 O23  O27  O26  H24 
CONECT      O26    1 P24 
CONECT      O27    2 P24  C28 
CONECT      C28    4 O27  C29 1H28 2H28 
CONECT      C29    4 C28  C32  C30  C31 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C32    4 C29  C34  O33  H32 
CONECT      O33    2 C32  H33 
CONECT      C34    3 C32  N36  O35 
CONECT      O35    1 C34 
CONECT      N36    3 C34  C37  H36 
CONECT      C37    4 N36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    3 C38  N41  O40 
CONECT      O40    1 C39 
CONECT      N41    3 C39  C42  H41 
CONECT      C42    4 N41  C43 1H42 2H42 
CONECT      C43    4 C42  S1  1H43 2H43 
CONECT      S1     2 C43  C1  
CONECT      C1     3 S1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H41    1 N41 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H36    1 N36 
CONECT      H32    1 C32 
CONECT      H33    1 O33 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H24    1 P24 
xxCONECT      H23    1 O23 
END
HET    PM8             73
HETNAM     PM8 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-
HETNAM   2 PM8 3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL)
HETNAM   3 PM8 DECANETHIOATE
FORMUL      PM8    C21 H41 N2 O7 P1 S1

RESIDUE   PMA     24
CONECT      C1     3 C2   C3   C9  
CONECT      C2     3 C1   C6   C10 
CONECT      C3     3 C1   C5   H3  
CONECT      C4     3 C5   C6   C7  
CONECT      C5     3 C3   C4   C8  
CONECT      C6     3 C2   C4   H6  
CONECT      C7     3 C4   O5   O6  
CONECT      C8     3 C5   O7   O8  
CONECT      C9     3 C1   O1   O2  
CONECT      C10    3 C2   O3   O4  
CONECT      O1     1 C9  
CONECT      O2     2 C9   HO2 
CONECT      O3     1 C10 
CONECT      O4     2 C10  HO4 
CONECT      O5     1 C7  
CONECT      O6     2 C7   HO6 
CONECT      O7     1 C8  
CONECT      O8     2 C8   HO8 
CONECT      H3     1 C3  
CONECT      H6     1 C6  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
xxCONECT      HO8    1 O8  
END
HET    PMA             24
HETNAM     PMA PYROMELLITIC ACID
FORMUL      PMA    C10 H6 O8

RESIDUE   PMB     16
CONECT      C1     3 C2   C6   S1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5  HG   
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      S1     4 C1   O1   O2   O3  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      O3     2 S1   HO3 
CONECT     HG      1 C4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO3    1 O3  
END
HET    PMB             16
HETNAM     PMB PARA-MERCURY-BENZENESULFONIC ACID
FORMUL      PMB    C6 H5 O3 HG1 S1

RESIDUE   PMC     22
CONECT      C2     3 C3   N1   C   
CONECT      C3     3 C2   CA   C4  
CONECT      CA     4 C3   P1  1HCA 2HCA 
CONECT      P1     4 CA   O3   O2   O1  
CONECT      O3     2 P1   HO3 
CONECT      O2     2 P1   HO2 
CONECT      O1     1 P1  
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C5   N1   HC6 
CONECT      N1     2 C2   C6  
CONECT      C      3 C2   OC1  OC2 
CONECT      OC1    1 C   
CONECT      OC2    2 C   OHC2 
CONECT     OHC2    1 OC2 
CONECT      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HC4    1 C4  
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
END
HET    PMC             22
HETNAM     PMC 3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID
FORMUL      PMC    C7 H8 N1 O5 P1

RESIDUE   PMD     45
CONECT      C2*    3 N1*  N2*  N3* 
CONECT      C4*    3 C4   N3*  N4* 
CONECT      C4     3 C4*  C8   N5* 
CONECT      C6*    3 C7*  C9*  N5* 
CONECT      C7*    3 C6*  N8* 1H7* 
CONECT      C8     3 C4   N1*  N8* 
CONECT      C9*    4 C6*  N0' 1H9* 2H9* 
CONECT      C0'    3 C1'  C5'  N0' 
CONECT      C1'    3 C0'  C2' 1H1' 
CONECT      C2'    3 C1'  C3' 1H2' 
CONECT      C3'    3 C2'  C4' 1H3' 
CONECT      C4'    3 C3'  C5' 1H4' 
CONECT      C5'    3 C0'  C4'  C6' 
CONECT      C6'    3 C5'  C6  1H6' 
CONECT      C6     3 C6'  C7' 1H6  
CONECT      C7'    3 C6   C8' 'C12 
CONECT      C8'    3 C7'  C9' 1H8' 
CONECT      C9'    3 C8' 'C10 1H9' 
CONECT     'C10    3 C9' 'C11 'H10 
CONECT     'C11    3'C10 'C12 'H11 
CONECT     'C12    3 C7' 'C11  N0' 
CONECT      N1*    2 C2*  C8  
CONECT      N2*    3 C2* 1HN2 2HN2 
CONECT      N3*    2 C2*  C4* 
CONECT      N4*    3 C4* 1HN4 2HN4 
CONECT      N5*    2 C4   C6* 
CONECT      N8*    2 C7*  C8  
CONECT      N0'    3 C9*  C0' 'C12 
CONECT     1HN2    1 N2* 
CONECT     2HN2    1 N2* 
CONECT     1HN4    1 N4* 
CONECT     2HN4    1 N4* 
CONECT     1H7*    1 C7* 
CONECT     1H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     1H6'    1 C6' 
CONECT     1H6     1 C6  
CONECT     1H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     'H10    1'C10 
CONECT     'H11    1'C11 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
END
HET    PMD             45
HETNAM     PMD [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]
HETNAM   2 PMD AZEPINE
FORMUL      PMD    C21 H17 N7

RESIDUE   PME     39
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3   C7   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   O5   O6  
CONECT      O5     1 C4  
CONECT      O6     2 C4   HO6 
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 1H11 2H11 
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  O20 
CONECT      O19    1 C18 
CONECT      O20    2 C18  C21 
CONECT      C21    4 O20 1H21 2H21 3H21 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT      HO6    1 O6  
CONECT      HN9    1 N9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    PME             39
HETSYN     PME ASPARTAME
HETNAM     PME N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER
FORMUL      PME    C14 H18 N2 O5

RESIDUE   PMG     47
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5  1H5A 2H5A  OP4 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P    HP2 
CONECT      OP3    2 P    HP3 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     4 N    CB1  C    CB2 
CONECT      CB2    4 CA  1HB2 2HB2 3HB2 
CONECT      CB1    4 CA   CG  1HB1 2HB1 
CONECT      CG     4 CB1  CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    2 CD   HE1 
CONECT      OE2    1 CD  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HE1    1 OE1 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HN     1 N   
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      H6     1 C6  
CONECT      HO3    1 O3  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      HP2    1 OP2 
xxCONECT      HP3    1 OP3 
xxCONECT      HXT    1 OXT 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
END
HET    PMG             47
HETSYN     PMG N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PMG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN
HETNAM   2 PMG -4-YL}METHYL)-2-METHYL-L-GLUTAMIC ACID
FORMUL      PMG    C14 H21 N2 O9 P1

RESIDUE   PMH     36
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5  1H5A 2H5A  O4P 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     3 N    CB   C   
CONECT      C      3 CA   O    ND  
CONECT      O      2 C    HO  
CONECT      ND     2 C    OG  
CONECT      OG     2 ND   CB  
CONECT      CB     3 CA   OG   HB  
CONECT      HO     1 O   
CONECT      HB     1 CB  
CONECT      HN     1 N   
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      H6     1 C6  
CONECT      HO3    1 O3  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    PMH             36
HETSYN     PMH PMP-HYDROXYISOXAZOLE, PYRIDOXAMINE-5-PHOSPHATE-
HETSYN   2 PMH HYDROXYISOXAZOLE
HETNAM     PMH (5-HYDROXY-4-{[(3-HYDROXYISOXAZOL-4-YL)AMINO]METHYL}-
HETNAM   2 PMH 6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      PMH    C11 H14 N3 O7 P1

RESIDUE   PMI     26
CONECT      O14    1 P10 
CONECT      P10    4 O14  O13  C8'  O12 
CONECT      O12    2 P10 HO12 
CONECT      O13    2 P10 HO13 
CONECT      C8'    4 P10  N11  C9'  C7' 
CONECT      C9'    4 C8'  C2' 1H9' 2H9' 
CONECT      C2'    3 C9'  C3'  C1' 
CONECT      N11    3 C8' 1H11 2H11 
CONECT      C7'    4 C8'  C1' 1H7' 2H7' 
CONECT      C1'    3 C2'  C7'  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     HO12    1 O12 
CONECT     HO13    1 O13 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
END
HET    PMI             26
HETSYN     PMI 2-AMINOINDAN-2-PHOSPHONIC ACID
HETNAM     PMI (2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID
FORMUL      PMI    C9 H12 N1 O3 P1

RESIDUE   PML     23
CONECT      C1     3 O11  O12  C2  
CONECT      O11    1 C1  
CONECT      O12    2 C1   H12 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     3 C6   O71  O72 
CONECT      O71    1 C7  
CONECT      O72    2 C7   H72 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      H12    1 O12 
xxCONECT      H72    1 O72 
END
HET    PML             23
HETNAM     PML PIMELIC ACID
FORMUL      PML    C7 H12 O4

RESIDUE   PMM     26
CONECT      N5     2 C6   C4A 
CONECT      C6     3 N5   C7   C9  
CONECT      C7     3 C6   N8   H7  
CONECT      N8     2 C7   C8A 
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   O4   C4A 
CONECT      O4     1 C4  
CONECT      C4A    3 N5   C4   C8A 
CONECT      C8A    3 N8   N1   C4A 
CONECT      C9     4 C6   O10 1H9  2H9  
CONECT      O10    2 C9   PA  
CONECT      PA     4 O10  O1P  O2P  O3P 
CONECT      O1P    1 PA  
CONECT      O2P    2 PA  2HOP 
CONECT      O3P    2 PA  3HOP 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PMM             26
HETNAM     PMM PTERIN-6-YL-METHYL-MONOPHOSPHATE
FORMUL      PMM    C7 H8 N5 O5 P1

RESIDUE   PMN     59
CONECT      O16    2 C15  C10 
CONECT      O19    1 C5  
CONECT      O20    1 C1  
CONECT      O30    2 C25 HO30 
CONECT      O31    2 C23 HO31 
CONECT      O32    1 C21 
CONECT      O33    2 C21 HO33 
CONECT      N28    3 C1   C24 HN28 
CONECT      C1     3 O20  N28  C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C18  C9  
CONECT      C5     3 O19  C4   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     4 C7   C13  C14  C9  
CONECT      C9     4 C4   C8   C10  H9  
CONECT      C10    4 O16  C9   C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13  C15  H12 
CONECT      C13    4 C8   C12 1H13 2H13 
CONECT      C14    4 C8   C15 1H14 2H14 
CONECT      C15    4 O16  C12  C14  C17 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C18    4 C4  1H18 2H18 3H18 
CONECT      C21    3 O32  O33  C22 
CONECT      C22    3 C21  C23  C27 
CONECT      C23    3 O31  C22  C24 
CONECT      C24    3 N28  C23  C25 
CONECT      C25    3 O30  C24  C26 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C22  C26  H27 
CONECT     HO30    1 O30 
CONECT     HO31    1 O31 
CONECT     HO33    1 O33 
CONECT     HN28    1 N28 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
END
HET    PMN             59
HETNAM     PMN PLATENSIMYCIN
FORMUL      PMN    C24 H27 N1 O7

RESIDUE   PMO     41
CONECT      N3     2 C2   C3A 
CONECT      N1     3 C2   C7A  C1* 
CONECT      C2     3 N3   N1  1H2  
CONECT      C7A    3 N1   C3A  C7  
CONECT      C3A    3 N3   C7A  C4  
CONECT      C4     3 C3A  C5  1H4  
CONECT      C5     3 C4   C6   O10 
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C7A  C6  1H7  
CONECT      O10    2 C5   C11 
CONECT      C11    4 O10 1H11 2H11 3H11 
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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 N1   O4*  C2*  H1* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H2     1 C2  
CONECT     1H4     1 C4  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    PMO             41
HETSYN     PMO PHOSPORIC ACID MONO-[3,4-DIHYDROXY-5-(5-METHOXY-
HETSYN   2 PMO BENZOIMIDAZOL-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
HETNAM     PMO N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHOXYBENZIMIDAZOLE
FORMUL      PMO    C13 H17 N2 O8 P1

RESIDUE   PMP     29
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N4A 1H4A 2H4A 
CONECT      N4A    3 C4A 1HNA 2HNA 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1HNA    1 N4A 
CONECT     2HNA    1 N4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PMP             29
HETSYN     PMP PYRIDOXAMINE-5'-PHOSPHATE
HETNAM     PMP 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE
FORMUL      PMP    C8 H13 N2 O5 P1

RESIDUE   PMS     18
CONECT      C      4 C1   S   1H   2H   
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      3 C    O1S  O2S 
CONECT      O1S    1 S   
CONECT      O2S    2 S   2HOS 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     2HOS    1 O2S 
END
HET    PMS             18
HETNAM     PMS BENZYLSULFINIC ACID
FORMUL      PMS    C7 H8 O2 S1

RESIDUE   PMT     69
CONECT     1OP'    1 P'  
CONECT      P'     41OP'  O7' 3OP' 2OP' 
CONECT     3OP'    2 P'   HP' 
CONECT     2OP'    2 P'   H4  
CONECT      O7'    2 P'   C7' 
CONECT      C7'    4 O7'  C6' 1H7' 2H7' 
CONECT      C6'    4 C7'  C5'  C9'  C8' 
CONECT      C9'    4 C6' 1H9' 2H9' 3H9' 
CONECT      C8'    4 C6' 1H8' 2H8' 3H8' 
CONECT      C5'    4 C6'  O5'  H1   C4' 
CONECT      O5'    2 C5'  H5' 
CONECT      C4'    3 C5'  O4'  N3' 
CONECT      O4'    1 C4' 
CONECT      N3'    3 C4'  H3'  C3' 
CONECT      C3'    4 N3' 1H3' 2H3'  C2' 
CONECT      C2'    4 C3' 1H2' 2H2'  C1' 
CONECT      C1'    3 C2'  O1'  O2P 
CONECT      O1'    1 C1' 
CONECT      O2P    2 C1'  P   
CONECT      P      4 O2P  O1P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O3P    2 P    H3P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3  
CONECT      C2*    4 C3*  C1*  H2*  O2* 
CONECT      O2*    2 C2*  H2  
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   N3   N4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      H5'    1 O5' 
CONECT      H1     1 C5' 
CONECT      H3'    1 N3' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      H3P    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H2*    1 C2* 
CONECT      H2     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3     1 O3* 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     3H9'    1 C9' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
xxCONECT      HP'    13OP' 
xxCONECT      H4     12OP' 
END
HET    PMT             69
HETSYN     PMT 4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE
HETNAM     PMT PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-
HETNAM   2 PMT PYRIMIDIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2-
HETNAM   3 PMT YLMETHOXY]-HYDROXY-PHOSPHORYLOXY}-3-OXO-
HETNAM   4 PMT PROPYLCARBAMOYL)-3-HYDROXY-2,2- DIMETHYL-PROPYL] ESTER
FORMUL      PMT    C18 H30 N4 O15 P2

RESIDUE   PMY    144
CONECT      NA     3 HA1  HA2  C1  
CONECT      C1     3 NA   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   H2   NB   C3  
CONECT      NB     3 C2   HB1  HB2 
CONECT      C3     4 C2   H3E  H3X  NC  
CONECT      NC     3 C3   HNC  C6  
CONECT      ND     3 HD1  HD2  C4  
CONECT      C4     3 ND   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     4 C4   H5E  H5X  C6  
CONECT      C6     4 NC   C5   H6   C7  
CONECT      C7     3 C6   NE   NG  
CONECT      NE     2 C7   C8  
CONECT      C8     3 NE   C9   NF  
CONECT      NG     2 C7   C10 
CONECT      C10    3 NG   C9   C12 
CONECT      C9     3 C8   C10  CA  
CONECT      NF     3 C8   HF1  HF2 
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   H13  C14  C30 
CONECT      C14    4 C13  H14  OH1  C27 
CONECT      OH1    2 C14  HO1 
CONECT      C27    3 C14  NJ   C28 
CONECT      NJ     2 C27  C29 
CONECT      C28    3 C27  H28  NI  
CONECT      C29    3 NJ   H29  NI  
CONECT      NI     3 C28  C29  HNI 
CONECT      C30    3 C13  O30  NK  
CONECT      O30    1 C30 
CONECT      NK     3 C30  HNK  C31 
CONECT      C31    4 NK   H31  CB   C33 
CONECT      CB     4 C31  HBA  HBB  HBC 
CONECT      C33    4 C31  H33  OH2  C34 
CONECT      OH2    2 C33  HO2 
CONECT      C34    4 C33  H34  CC   C36 
CONECT      CC     4 C34  HCA  HCB  HCC 
CONECT      C36    3 C34  O36  NL  
CONECT      O36    1 C36 
CONECT      NL     3 C36  HNL  C37 
CONECT      C37    4 NL   H37  C38  C40 
CONECT      C38    4 C37  H38  OH3  CD  
CONECT      OH3    2 C38  HO3 
CONECT      CD     4 C38  HDA  HDB  HDC 
CONECT      C40    3 C37  O40  NM  
CONECT      O40    1 C40 
CONECT      NM     3 C40  HNM  C41 
CONECT      C41    4 NM   H1E  H1X  C42 
CONECT      C42    4 C41  H2E  H2X  C43 
CONECT      C43    3 C42  S43  NN  
CONECT      S43    2 C43  C44 
CONECT      C44    3 S43  H44  C45 
CONECT      NN     2 C43  C45 
CONECT      C45    3 C44  NN   C46 
CONECT      C46    3 C45  S46  NO  
CONECT      S46    2 C46  C47 
CONECT      C47    3 S46  H47  C48 
CONECT      NO     2 C46  C48 
CONECT      C48    3 C47  NO   C49 
CONECT      C49    3 C48  O49  NP  
CONECT      O49    1 C49 
CONECT      NP     3 C49  HNP  C51 
CONECT      C51    4 NP   H6E  H6X  C52 
CONECT      C52    4 C51  H7E  H7X  C53 
CONECT      C53    4 C52  H8E  H8X  NQ  
CONECT      NQ     3 C53  HNQ  C54 
CONECT      CE     4 HEA  HEB  HEC  C54 
CONECT      C54    4 NQ   CE   H54  C56 
CONECT      C56    3 C54  C57  C61 
CONECT      C57    3 C56  H57  C58 
CONECT      C58    3 C57  H58  C59 
CONECT      C59    3 C58  H59  C60 
CONECT      C60    3 C59  H60  C61 
CONECT      C61    3 C56  C60  H61 
CONECT      HA1    1 NA  
CONECT      HA2    1 NA  
CONECT      H2     1 C2  
CONECT      HB1    1 NB  
CONECT      HB2    1 NB  
CONECT      H3E    1 C3  
CONECT      H3X    1 C3  
CONECT      HNC    1 NC  
CONECT      HD1    1 ND  
CONECT      HD2    1 ND  
CONECT      H5E    1 C5  
CONECT      H5X    1 C5  
CONECT      H6     1 C6  
CONECT      HF1    1 NF  
CONECT      HF2    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      HO1    1 OH1 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      HNI    1 NI  
CONECT      HNK    1 NK  
CONECT      H31    1 C31 
CONECT      HBA    1 CB  
CONECT      HBB    1 CB  
CONECT      HBC    1 CB  
CONECT      H33    1 C33 
CONECT      HO2    1 OH2 
CONECT      H34    1 C34 
CONECT      HCA    1 CC  
CONECT      HCB    1 CC  
CONECT      HCC    1 CC  
CONECT      HNL    1 NL  
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      HO3    1 OH3 
CONECT      HDA    1 CD  
CONECT      HDB    1 CD  
CONECT      HDC    1 CD  
CONECT      HNM    1 NM  
CONECT      H1E    1 C41 
CONECT      H1X    1 C41 
CONECT      H2E    1 C42 
CONECT      H2X    1 C42 
CONECT      H44    1 C44 
CONECT      H47    1 C47 
CONECT      HNP    1 NP  
CONECT      H6E    1 C51 
CONECT      H6X    1 C51 
CONECT      H7E    1 C52 
CONECT      H7X    1 C52 
CONECT      H8E    1 C53 
CONECT      H8X    1 C53 
CONECT      HNQ    1 NQ  
CONECT      HEA    1 CE  
CONECT      HEB    1 CE  
CONECT      HEC    1 CE  
CONECT      H54    1 C54 
CONECT      H57    1 C57 
CONECT      H58    1 C58 
CONECT      H59    1 C59 
CONECT      H60    1 C60 
CONECT      H61    1 C61 
END
HET    PMY            144
HETSYN     PMY AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]
HETSYN   2 PMY BLEOMYCINAMIDE
HETNAM     PMY AGLYCON OF PEPLOMYCIN
FORMUL      PMY    C48 H67 N17 O10 S2

RESIDUE   PMZ     45
CONECT      S5     2 C5   C7  
CONECT      N1     3 C6   C12  CA1 
CONECT      C1     3 H1   C2   C6  
CONECT      C2     3 C1   C3   CA2 
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 S5   C4   C6  
CONECT      C6     3 N1   C1   C5  
CONECT      C7     3 S5   C8   C12 
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 N1   C7   C11 
CONECT      CA1    4 N1  1HA1 2HA1  CB1 
CONECT      CB1    4 CA1 1HB1 2HB1  CG  
CONECT      CG     4 CB1  HG1  HG2  ND  
CONECT      ND     3 CG   CE1  CE2 
CONECT      CE1    4 ND  1HE1 2HE1 3HE1 
CONECT      CE2    4 ND  1HE2 2HE2 3HE2 
CONECT      CA2    3 C2   CB2  OB3 
CONECT      CB2    4 CA2 1HB2 2HB2 3HB2 
CONECT      OB3    1 CA2 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HG1    1 CG  
CONECT      HG2    1 CG  
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     3HE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     3HE2    1 CE2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
END
HET    PMZ             45
HETSYN     PMZ ACETYLPROMAZINE
HETNAM     PMZ 1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-
HETNAM   2 PMZ ETHANONE
FORMUL      PMZ    C19 H22 N2 O1 S1

RESIDUE   PN1     43
CONECT      C8     3 C7   C9   H8  
CONECT      C5     3 C4   C7   C11 
CONECT      C6     4 C1   C12  C16  S1  
CONECT      N1     3 C3   C14  H1  
CONECT      C2     3 C12  O1   O2  
CONECT      N3     3 C12  C13  C15 
CONECT      C4     4 C5   C3   N2   H4  
CONECT      C1     4 C6  1H1C 2H1C 3H1C 
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 N3   C14  O4  
CONECT      C16    4 C6  1H16 2H16 3H16 
CONECT      N2     3 C4  1H2N 2H2N 
CONECT      O1     1 C2  
CONECT      O2     2 C2   H2  
CONECT      O3     1 C3  
CONECT      O4     1 C15 
CONECT      S1     2 C6   C13 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H4     1 C4  
CONECT      H11    1 C11 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H1     1 N1  
CONECT      H14    1 C14 
xxCONECT      H2     1 O2  
CONECT      H13    1 C13 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H10    1 C10 
END
HET    PN1             43
HETNAM     PN1 (2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-
HETNAM   2 PN1 DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-
HETNAM   3 PN1 CARBOXYLIC ACID
FORMUL      PN1    C16 H19 N3 O4 S1

RESIDUE   PN2     53
CONECT      CA     3 N    C    CB  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      2 CA   O   
CONECT      O      1 C   
CONECT      CB     4 CA   O5  1HCB 2HCB 
CONECT      O5     2 CB   P6  
CONECT      P6     4 O5   O7   O8   O9  
CONECT      O7     2 P6  6HOP 
CONECT      O8     1 P6  
CONECT      O9     2 P6   C12 
CONECT      C11    4 C12  C13  C14  C10 
CONECT      C12    4 O9   C11 1H12 2H12 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      C10    4 C11  O10  C9   10H 
CONECT      O10    2 C10 10OH 
CONECT      C9     3 C10  O39  N8  
CONECT      O39    1 C9  
CONECT      N8     3 C9   C7  8HN  
CONECT      C7     4 N8   C42 1H7  2H7  
CONECT      C42    4 C7   C43 1H42 2H42 
CONECT      C43    3 C42  O44  N4  
CONECT      O44    1 C43 
CONECT      N4     3 C43  C3  4HN  
CONECT      C3     4 N4   C47 1H3  2H   
CONECT      C47    4 C3   S1  1H47 2H47 
CONECT      S1     2 C47  HS  
CONECT      HS     1 S1  
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H3     1 C3  
CONECT     2H      1 C3  
CONECT     4HN     1 N4  
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     8HN     1 N8  
CONECT      10H    1 C10 
CONECT     10OH    1 O10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
xxCONECT     6HOP    1 O7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    PN2             53
HETSYN     PN2 2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-
HETSYN   2 PN2 ETHYLCARBAMOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-
HETSYN   3 PN2 PROPIONIC ACID
HETNAM     PN2 4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE
FORMUL      PN2    C14 H26 N3 O8 P1 S1

RESIDUE   PNA     36
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  1H6  2H6  
CONECT      C7     3 O1   C8   C12 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  N1  
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C7   C11  H12 
CONECT      N1     3 C10  O7   O8  
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      O7     1 N1  
CONECT      O8     1 N1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    PNA             36
HETNAM     PNA 4'-NITROPHENYL-ALPHA-D-MANNOPYRANOSIDE
FORMUL      PNA    C12 H15 N1 O8

RESIDUE   PNB     41
CONECT      N1     3 C4   O4   O5  
CONECT      O4     1 N1  
CONECT      O5     1 N1  
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 N1   C3   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1   O1  1H7  2H7  
CONECT      O1     2 C7   P1  
CONECT      P1     4 O1   O2   O3   C8  
CONECT      O2     1 P1  
CONECT      O3     2 P1   HO3 
CONECT      C8     4 P1   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  N2   O6  
CONECT      O6     1 C11 
CONECT      N2     3 C11  C12  HN2 
CONECT      C12    4 N2   C13 1H12 2H12 
CONECT      C13    3 C12  O7   O8  
CONECT      O7     1 C13 
CONECT      O8     2 C13  HO8 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      HO3    1 O3  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN2    1 N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      HO8    1 O8  
END
HET    PNB             41
HETNAM     PNB 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE
FORMUL      PNB    C13 H17 N2 O8 P1

RESIDUE   PNC     40
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   N3  1H7  2H7  
CONECT      C8     4 C14  C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  N2   O6  
CONECT      C12    4 C13  N2  1H12 2H12 
CONECT      C13    3 C12  O7   O8  
CONECT      C14    3 C8   N3   O2  
CONECT      N1     3 C4   O4   O5  
CONECT      N2     3 C11  C12  HN2 
CONECT      N3     3 C7   C14  HN3 
CONECT      O2     1 C14 
CONECT      O4     1 N1  
CONECT      O5     1 N1  
CONECT      O6     1 C11 
CONECT      O7     1 C13 
CONECT      O8     2 C13  HO8 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
xxCONECT      HO8    1 O8  
END
HET    PNC             40
HETNAM     PNC PARA-NITROBENZYL GLUTARYL GLYCINIC ACID
FORMUL      PNC    C14 H17 N3 O6

RESIDUE   PND     18
CONECT      N1     3 N2  1HN1 2HN1 
CONECT      C1     3 N2   C2   C6  
CONECT      N2     3 N1   C1   HN2 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    PND             18
HETNAM     PND P-NITROPHENYLHYDRAZINE
FORMUL      PND    C6 H7 N3 O2

RESIDUE   PNE     41
CONECT      P1     4 O1   O2   O3   C8  
CONECT      O1     2 P1   C1  
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      C8     4 P1   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  N2   O6  
CONECT      N2     3 C11  C12  HN2 
CONECT      O6     1 C11 
CONECT      C12    4 N2   C1L  C13  H12 
CONECT      C1L    4 C12 1H1L 2H1L 3H1L 
CONECT      C13    3 C12  O7   O8  
CONECT      O7     1 C13 
CONECT      O8     2 C13  HO8 
CONECT      C1     3 O1   C2   C6  
CONECT      C2     3 C1   C3   HC2 
CONECT      C6     3 C1   C5   HC6 
CONECT      C4     3 C5   C3   N1  
CONECT      C5     3 C6   C4   HC5 
CONECT      C3     3 C2   C4   HC3 
CONECT      N1     3 C4   O4   O5  
CONECT      O4     1 N1  
CONECT      O5     1 N1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
xxCONECT      HO2    1 O2  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN2    1 N2  
CONECT      H12    1 C12 
CONECT     1H1L    1 C1L 
CONECT     2H1L    1 C1L 
CONECT     3H1L    1 C1L 
xxCONECT      HO8    1 O8  
END
HET    PNE             41
HETNAM     PNE PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE
FORMUL      PNE    C13 H17 N2 O8 P1

RESIDUE   PNF     50
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5   N1  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      P1     4 O1   O2   O3   C8  
CONECT      O1     2 C1   P1  
CONECT      O2     2 P1  1HO2 
CONECT      O3     1 P1  
CONECT      C8     4 P1   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  N2   O6  
CONECT      N2     3 C11  C12 1HN2 
CONECT      O6     1 C11 
CONECT      C12    4 N2   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  O7   O8  
CONECT      O7     1 C17 
CONECT      O8     2 C17 1HO8 
CONECT      N1     3 C4   O4   O5  
CONECT      O4     1 N1  
CONECT      O5     1 N1  
CONECT     1H3     1 C3  
CONECT     1H5     1 C5  
CONECT     1H2     1 C2  
CONECT     1H6     1 C6  
xxCONECT     1HO2    1 O2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HN2    1 N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1HO8    1 O8  
END
HET    PNF             50
HETNAM     PNF 6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-
HETNAM   2 PNF BUTYRYLAMINO}-HEXANOIC ACID
FORMUL      PNF    C16 H23 N2 O8 P1

RESIDUE   PNG     36
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  1H6  2H6  
CONECT      C7     3 O1   C8   C12 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  N1  
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C7   C11  H12 
CONECT      N1     3 C10  O7   O8  
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      O7     1 N1  
CONECT      O8     1 N1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
END
HET    PNG             36
HETNAM     PNG 4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE
FORMUL      PNG    C12 H15 N1 O8

RESIDUE   PNI     89
CONECT     NI      4 N A  N B  N C  N D 
CONECT      N A    3NI    C1A  C4A 
CONECT      C1A    3 N A  C2A  C5D 
CONECT      C2A    3 C1A  H2A  C3A 
CONECT      C3A    3 C2A  H3A  C4A 
CONECT      C4A    3 N A  C3A  C5A 
CONECT      C5A    3 C4A  C6A  C1B 
CONECT      C6A    3 C5A  C7A  C0A 
CONECT      C7A    3 C6A  H7A  C8A 
CONECT      C8A    3 C7A  H8A  NPA 
CONECT      NPA    3 C8A  C9A  CMA 
CONECT      C9A    3 NPA  H9A  C0A 
CONECT      C0A    3 C6A  C9A  H0A 
CONECT      CMA    4 NPA 1HMA 2HMA 3HMA 
CONECT      N B    3NI    C1B  C4B 
CONECT      C1B    3 C5A  N B  C2B 
CONECT      C2B    3 C1B  H2B  C3B 
CONECT      C3B    3 C2B  H3B  C4B 
CONECT      C4B    3 N B  C3B  C5B 
CONECT      C5B    3 C4B  C6B  C1C 
CONECT      C6B    3 C5B  C7B  C0B 
CONECT      C7B    3 C6B  H7B  C8B 
CONECT      C8B    3 C7B  H8B  NPB 
CONECT      NPB    3 C8B  C9B  CMB 
CONECT      C9B    3 NPB  H9B  C0B 
CONECT      C0B    3 C6B  C9B  H0B 
CONECT      CMB    4 NPB 1HMB 2HMB 3HMB 
CONECT      N C    3NI    C1C  C4C 
CONECT      C1C    3 C5B  N C  C2C 
CONECT      C2C    3 C1C  H2C  C3C 
CONECT      C3C    3 C2C  H3C  C4C 
CONECT      C4C    3 N C  C3C  C5C 
CONECT      C5C    3 C4C  C6C  C1D 
CONECT      C6C    3 C5C  C7C  C0C 
CONECT      C7C    3 C6C  H7C  C8C 
CONECT      C8C    3 C7C  H8C  NPC 
CONECT      NPC    3 C8C  C9C  CMC 
CONECT      C9C    3 NPC  H9C  C0C 
CONECT      C0C    3 C6C  C9C  H0C 
CONECT      CMC    4 NPC 1HMC 2HMC 3HMC 
CONECT      N D    3NI    C1D  C4D 
CONECT      C1D    3 C5C  N D  C2D 
CONECT      C2D    3 C1D  H2D  C3D 
CONECT      C3D    3 C2D  H3D  C4D 
CONECT      C4D    3 N D  C3D  C5D 
CONECT      C5D    3 C1A  C4D  C6D 
CONECT      C6D    3 C5D  C7D  C0D 
CONECT      C7D    3 C6D  H7D  C8D 
CONECT      C8D    3 C7D  H8D  NPD 
CONECT      C9D    3 H9D  C0D  NPD 
CONECT      C0D    3 C6D  C9D  H0D 
CONECT      CMD    41HMD 2HMD 3HMD  NPD 
CONECT      NPD    3 C8D  C9D  CMD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H7A    1 C7A 
CONECT      H8A    1 C8A 
CONECT      H9A    1 C9A 
CONECT      H0A    1 C0A 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H7B    1 C7B 
CONECT      H8B    1 C8B 
CONECT      H9B    1 C9B 
CONECT      H0B    1 C0B 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H7C    1 C7C 
CONECT      H8C    1 C8C 
CONECT      H9C    1 C9C 
CONECT      H0C    1 C0C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
CONECT      H7D    1 C7D 
CONECT      H8D    1 C8D 
CONECT      H9D    1 C9D 
CONECT      H0D    1 C0D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
END
HET    PNI             89
HETNAM     PNI TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL
FORMUL      PNI    C44 H36 N8 NI1

RESIDUE   PNL     10
CONECT      C1     3 C2   O1   H1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    PNL             10
HETNAM     PNL PROPANAL
FORMUL      PNL    C3 H6 O1

RESIDUE   PNM     43
CONECT      O8     1 C7  
CONECT      C7     3 O8   C6   HC7 
CONECT      N4     3 H4   C3   C5  
CONECT      C3     4 N4   C11  C2   HC3 
CONECT      C11    3 C3   O13  O12 
CONECT      O13    2 C11  HXT 
CONECT      O12    1 C11 
CONECT      C2     4 C3   C10  C9   S1  
CONECT      C10    4 C2  1H10 2H10 3H10 
CONECT      C9     4 C2  1HC9 2HC9 3HC9 
CONECT      S1     2 C2   C5  
CONECT      C5     4 N4   S1   C6   HC5 
CONECT      C6     4 C7   C5   N14  HC6 
CONECT      N14    3 C6   C15  H14 
CONECT      C15    3 N14  O16  C17 
CONECT      O16    1 C15 
CONECT      C17    4 C15  C18 1H17 2H17 
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      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H14    1 N14 
CONECT      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HC3    1 C3  
CONECT      HC7    1 C7  
CONECT      H4     1 N4  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
xxCONECT      HXT    1 O13 
END
HET    PNM             43
HETNAM     PNM OPEN FORM - PENICILLIN G
FORMUL      PNM    C16 H20 N2 O4 S1

RESIDUE   PNN     41
CONECT      O8     1 C7  
CONECT      C7     3 O8   C6   N4  
CONECT      N4     3 C7   C3   C5  
CONECT      C3     4 N4   C11  C2   HC3 
CONECT      C11    3 C3   O13  O12 
CONECT      O13    2 C11  HXT 
CONECT      O12    1 C11 
CONECT      C2     4 C3   C10  C9   S1  
CONECT      C10    4 C2  1H10 2H10 3H10 
CONECT      C9     4 C2  1HC9 2HC9 3HC9 
CONECT      S1     2 C2   C5  
CONECT      C5     4 N4   S1   C6   HC5 
CONECT      C6     4 C7   C5   N14  HC6 
CONECT      N14    3 C6   C15  H14 
CONECT      C15    3 N14  O16  C17 
CONECT      O16    1 C15 
CONECT      C17    4 C15  C18 1H17 2H17 
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      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H14    1 N14 
CONECT      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HC3    1 C3  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
xxCONECT      HXT    1 O13 
END
HET    PNN             41
HETNAM     PNN PENICILLIN G
FORMUL      PNN    C16 H18 N2 O4 S1

RESIDUE   PNO     11
CONECT      N1     3 P1  1HN  2HN  
CONECT      P1     4 N1   O1   O2   C1  
CONECT      O1     2 P1   HO1 
CONECT      O2     1 P1  
CONECT      C1     4 P1  1H   2H   3H   
CONECT     1HN     1 N1  
CONECT     2HN     1 N1  
xxCONECT      HO1    1 O1  
CONECT     1H      1 C1  
CONECT     2H      1 C1  
CONECT     3H      1 C1  
END
HET    PNO             11
HETNAM     PNO P-METHYL AMINOPHOSPHINIC ACID
FORMUL      PNO    C1 H6 N1 O2 P1

RESIDUE   PNP     22
CONECT      C1     3 C2   C6   O1P 
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      CM     4 P   1HM  2HM  3HM  
CONECT      N      3 C4   O1N  O2N 
CONECT      O1N    1 N   
CONECT      O2N    1 N   
CONECT      P      4 CM   O1P  O2P  O3P 
CONECT      O1P    2 C1   P   
CONECT      O2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
xxCONECT     3HOP    1 O3P 
END
HET    PNP             22
HETSYN     PNP 4-NITROPHENYL HYDROGEN METHYLPHOSPHONATE
HETNAM     PNP METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER
FORMUL      PNP    C7 H8 N1 O5 P1

RESIDUE   PNQ     36
CONECT     BE      4 F1   F2   F3   OB3 
CONECT      F1     1BE   
CONECT      F2     1BE   
CONECT      F3     1BE   
CONECT      PB     4 OB1  OB2  OB3  OA3 
CONECT      OB1    1 PB  
CONECT      OB2    2 PB  2HOB 
CONECT      OB3    2BE    PB  
CONECT      OA3    2 PB   PA  
CONECT      PA     4 OA3  OA1  OA2  OE2 
CONECT      OA1    2 PA  2HOA 
CONECT      OA2    1 PA  
CONECT      OE2    2 PA   CA1 
CONECT      NA3    3 CA2  C1  1HNA 
CONECT      CA2    4 NA3  CA1 1HA2 2HA2 
CONECT      CA1    4 OE2  CA2 1HA1 2HA1 
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   H2  
CONECT      N4     3 C4   O4A  O4B 
CONECT      O4A    1 N4  
CONECT      O4B    1 N4  
xxCONECT     2HOB    1 OB2 
xxCONECT     2HOA    1 OA1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HNA    1 NA3 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    PNQ             36
HETNAM     PNQ P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM
HETNAM   2 PNQ TRIFLUORIDE
FORMUL      PNQ    C8 H11 N2 O9 BE1 F3 P2

RESIDUE   PNS     45
CONECT      O23    2 P24 1HOP 
CONECT      P24    4 O23  O25  O26  O27 
CONECT      O25    2 P24 2HOP 
CONECT      O26    1 P24 
CONECT      O27    2 P24  C28 
CONECT      C28    4 O27  C29 2H28 1H28 
CONECT      C29    4 C28  C30  C31  C32 
CONECT      C30    4 C29 3H30 2H30 1H30 
CONECT      C31    4 C29 3H31 2H31 1H31 
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 2H37 1H37 
CONECT      C38    4 C37  C39 2H38 1H38 
CONECT      C39    3 C38  O40  N41 
CONECT      O40    1 C39 
CONECT      N41    3 C39  C42  H41 
CONECT      C42    4 N41  C43 2H42 1H42 
CONECT      C43    4 C42  S44 1H43 2H43 
CONECT      S44    2 C43  H44 
CONECT     2H28    1 C28 
CONECT     1H28    1 C28 
CONECT     3H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H30    1 C30 
CONECT     3H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 O33 
CONECT      H36    1 N36 
CONECT     2H37    1 C37 
CONECT     1H37    1 C37 
CONECT     2H38    1 C38 
CONECT     1H38    1 C38 
CONECT      H41    1 N41 
CONECT     2H42    1 C42 
CONECT     1H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT      H44    1 S44 
xxCONECT     1HOP    1 O23 
xxCONECT     2HOP    1 O25 
END
HET    PNS             45
HETNAM     PNS 4'-PHOSPHOPANTETHEINE
FORMUL      PNS    C11 H23 N2 O7 P1 S1

RESIDUE   PNT     49
CONECT      C1     3 C2   C6   O1  
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 C1   C5   H6  
CONECT      C7     4 C8   O1  1H7  2H7  
CONECT      C8     4 C7   C10 1H8  2H8  
CONECT      C9     3 C4   N1   N2  
CONECT      C10    4 C8   C8' 1H10 2H10 
CONECT      C1'    3 O1'  C2'  C6' 
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 C1'  C5'  H6' 
CONECT      C7'    4 C8'  O1' 1H7' 2H7' 
CONECT      C8'    4 C10  C7' 1H8' 2H8' 
CONECT      C9'    3 C4'  N1'  N2' 
CONECT      O1     2 C1   C7  
CONECT      O1'    2 C1'  C7' 
CONECT      N1     2 C9  1HN  
CONECT      N2     3 C9  2HN  3HN  
CONECT      N1'    2 C9' 1HN' 
CONECT      N2'    3 C9' 2HN' 3HN' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1HN     1 N1  
CONECT     2HN     1 N2  
CONECT     3HN     1 N2  
CONECT     1HN'    1 N1' 
CONECT     2HN'    1 N2' 
CONECT     3HN'    1 N2' 
END
HET    PNT             49
HETNAM     PNT 1,3-BIS(4-AMIDINOPHENOXY)PENTANE
FORMUL      PNT    C19 H24 N4 O2

RESIDUE   PNU     31
CONECT      C1     3 N2   N6   S17 
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   C4   N18 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   N6  CL19 
CONECT      N6     2 C1   C5  
CONECT      C7     3 C8   C12  O14 
CONECT      C8     3 C7   N9   HC8 
CONECT      N9     2 C8   C10 
CONECT      C10    3 N9   C11  C16 
CONECT      C11    3 C10  C12 CH11 
CONECT      C12    3 C7   C11  C13 
CONECT      C13    3 C12  C15 CH13 
CONECT      O14    2 C7   C15 
CONECT      C15    3 C13  O14 CH15 
CONECT      C16    4 C10  S17  C21 CH16 
CONECT      S17    2 C1   C16 
CONECT      N18    3 C3  1H18 2H18 
CONECT     CL19    1 C5  
CONECT      C21    4 C16 1H21 2H21 3H21 
CONECT      HC4    1 C4  
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     CH16    1 C16 
CONECT     CH11    1 C11 
CONECT      HC8    1 C8  
CONECT     CH13    1 C13 
CONECT     CH15    1 C15 
END
HET    PNU             31
HETNAM     PNU 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-
HETNAM   2 PNU PYRIMIDIN-4-YLAMINE
FORMUL      PNU    C13 H11 N4 O1 CL1 S1

RESIDUE   PNV     42
CONECT      C24    3 C23  C19  H24 
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  O1  
CONECT      O1     2 C19  C2  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     3 C2   N4   O18 
CONECT      O18    1 C3  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     4 N4   C6   H5   C8  
CONECT      C6     3 C5   N7   O17 
CONECT      O17    1 C6  
CONECT      C8     4 C5   N7   H8   S11 
CONECT      N7     3 C6   C8   C9  
CONECT      S11    2 C8   C10 
CONECT      C10    4 S11  C9   C12  C15 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C15    4 C10 1H15 2H15 3H15 
CONECT      C9     4 N7   C10  C13  H9  
CONECT      C13    3 C9   O14  O16 
CONECT      O14    2 C13  H14 
CONECT      O16    1 C13 
xxCONECT      H14    1 O14 
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT      HN4    1 N4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H8     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    PNV             42
HETSYN     PNV PENICILLIN V
HETNAM     PNV (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-
HETNAM   2 PNV 4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID
FORMUL      PNV    C16 H18 N2 O5 S1

RESIDUE   PNX     38
CONECT      CAA    4 CAM 1HAA 2HAA 3HAA 
CONECT      CAM    3 CAA  CAJ  OAD 
CONECT      OAD    1 CAM 
CONECT      CAJ    4 CAM  CAH 1HAJ 2HAJ 
CONECT      CAH    4 CAJ  CAI 1HAH 2HAH 
CONECT      CAI    4 CAH  CAK 1HAI 2HAI 
CONECT      CAK    4 CAI  N1  1HAK 2HAK 
CONECT      N1     3 CAK  C6   C2  
CONECT      C6     3 N1   C5   O6  
CONECT      O6     1 C6  
CONECT      C5     3 C6   C4   N7  
CONECT      N7     3 C5   C8   CAB 
CONECT      CAB    4 N7  1HAB 2HAB 3HAB 
CONECT      C8     3 N7   H8   N9  
CONECT      N9     2 C8   C4  
CONECT      C4     3 C5   N9   N3  
CONECT      N3     3 C4   C2   CAC 
CONECT      CAC    4 N3  1HAC 2HAC 3HAC 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      H8     1 C8  
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
END
HET    PNX             38
HETSYN     PNX PENTOXIFYLLINE
HETNAM     PNX 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-
HETNAM   2 PNX DIONE
FORMUL      PNX    C13 H18 N4 O3

RESIDUE   PNZ     20
CONECT      C6     3 N10  C7   C5  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C4   C3  
CONECT      C4     3 C9   C5   H4  
CONECT      C5     3 C6   C4   H5  
CONECT      N2     3 C3  1H2N 2H2N 
CONECT      C3     4 C9   N2  1H3C 2H3C 
CONECT      N10    3 C6   O11  O12 
CONECT      O11    1 N10 
CONECT      O12    2 N10  H12 
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H4     1 C4  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H12    1 O12 
END
HET    PNZ             20
HETNAM     PNZ P-NITRO-BENZYLAMINE
FORMUL      PNZ    C7 H9 N2 O2

RESIDUE   PO0     26
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      4 CA   CM  1HC  2HC  
CONECT      CB     4 CA   CG  1HB  2HB  
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    HM1  HM2  HM3 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HC     1 C   
CONECT     2HC     1 C   
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      HM3    1 CM  
END
HET    PO0             26
HETNAM     PO0 1-BENZYL-(R)-PROPYLAMINE
FORMUL      PO0    C10 H15 N1

RESIDUE   PO1     58
CONECT      C1     3 O3   C6   C2  
CONECT      C2     3 C1   C3   O4  
CONECT      O2     1 S1  
CONECT      S1     4 O2   N1   O1   O3  
CONECT      O1     1 S1  
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      O3     2 C1   S1  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C8  
CONECT      C5     3 C4   C6   C11 
CONECT      C6     3 C1   C5   H6  
CONECT      O4     2 C2   C7  
CONECT      C7     4 O4  1H7  2H7  3H7  
CONECT      C8     4 C4   H8   C12  C9  
CONECT      C9     4 C8   C15  H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C5   C10 1H11 2H11 
CONECT      C12    4 C8  1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13  C16  C17  C15 
CONECT      C15    4 C9   C14  C19  H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    4 C14  H17  O5   C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C15  C18 1H19 2H19 
CONECT      O5     2 C17  S2  
CONECT      S2     4 O5   O6   O7   N2  
CONECT      O6     1 S2  
CONECT      O7     1 S2  
CONECT      N2     3 S2  1HN2 2HN2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H17    1 C17 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H15    1 C15 
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
END
HET    PO1             58
HETNAM     PO1 (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,
HETNAM   2 PO1 5(10)-TRIENE-3,17-DIYL DISULFAMATE
FORMUL      PO1    C19 H28 N2 O7 S2

RESIDUE   PO2      3
CONECT      P      2 O1   O2  
CONECT      O1     1 P   
CONECT      O2     1 P   
END
HET    PO2              3
HETNAM     PO2 HYPOPHOSPHITE
FORMUL      PO2    O2 P1 1-

RESIDUE   PO3      4
CONECT      P      3 O1   O2   O3  
CONECT      O1     1 P   
CONECT      O2     1 P   
CONECT      O3     1 P   
END
HET    PO3              4
HETNAM     PO3 PHOSPHITE ION
FORMUL      PO3    O3 P1 3-

RESIDUE   PO4      5
CONECT      P      4 O1   O2   O3   O4  
CONECT      O1     1 P   
CONECT      O2     1 P   
CONECT      O3     1 P   
CONECT      O4     1 P   
END
HET    PO4              5
HETNAM     PO4 PHOSPHATE ION
FORMUL      PO4    O4 P1 3-

RESIDUE   POA     12
CONECT      C1     4 C2   P   1H1  2H1  
CONECT      C2     3 C1   O2   H2  
CONECT      O2     1 C2  
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT      P      4 C1   O1P  O2P  O3P 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
END
HET    POA             12
HETNAM     POA PHOSPHONOACETALDEHYDE
FORMUL      POA    C2 H5 O4 P1

RESIDUE   POB     32
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3   O2P  H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      O2P    2 C2   P1  
CONECT      P1     4 O2P  O1P  O3P  C1' 
CONECT      O1P    1 P1  
CONECT      O3P    2 P1   P2  
CONECT      P2     4 O3P  O4P  O5P  O6P 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT      C1'    4 P1   N1'  C2'  H1' 
CONECT      N1'    3 C1' 1HN1 2HN1 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
CONECT      H1'    1 C1' 
CONECT     1HN1    1 N1' 
CONECT     2HN1    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
END
HET    POB             32
HETNAM     POB 2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC
HETNAM   2 POB ACID
FORMUL      POB    C6 H15 N1 O8 P2

RESIDUE   POC     26
CONECT      P1     4 O3   O4   O5   O6  
CONECT      O3     2 P1   HO3 
CONECT      O4     1 P1  
CONECT      O5     2 P1   HO5 
CONECT      O6     2 P1   C4  
CONECT      C4     4 O6   C5  1H4  2H4  
CONECT      C5     4 C4   N1  1H5  2H5  
CONECT      N1     4 C5   C6   C7   C8  
CONECT      C6     4 N1  1H6  2H6  3H6  
CONECT      C7     4 N1  1H7  2H7  3H7  
CONECT      C8     4 N1  1H8  2H8  3H8  
xxCONECT      HO3    1 O3  
xxCONECT      HO5    1 O5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    POC             26
HETNAM     POC PHOSPHOCHOLINE
FORMUL      POC    C5 H15 N1 O4 P1 1+

RESIDUE   POD     52
CONECT      O5     1 C13 
CONECT      C13    3 O5   C10  O4  
CONECT      O4     2 C13  C12 
CONECT      C10    4 C13  C11  H10  C9  
CONECT      C9     4 C10  C12  C8   H9  
CONECT      C12    4 O4   C9  1H12 2H12 
CONECT      C11    4 C10  C5   H11  C14 
CONECT      C5     3 C11  C4   C6  
CONECT      C6     3 C5   C8   C7  
CONECT      C8     4 C9   C6   O3   H8  
CONECT      O3     2 C8   HO3 
CONECT      C7     3 C6   H7   C2  
CONECT      C2     3 C7   C3   O2  
CONECT      C3     3 C2   O1   C4  
CONECT      C4     3 C5   C3   H4  
CONECT      O2     2 C2   C1  
CONECT      C1     4 O2   O1  1H1  2H1  
CONECT      O1     2 C3   C1  
CONECT      C14    3 C11  C19  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  O6  
CONECT      O6     2 C16  C20 
CONECT      C20    4 O6  1H20 2H20 3H20 
CONECT      C17    3 C16  C18  O7  
CONECT      O7     2 C17  C21 
CONECT      C21    4 O7  1H21 2H21 3H21 
CONECT      C18    3 C17  C19  O8  
CONECT      C19    3 C14  C18  H19 
CONECT      O8     2 C18  C22 
CONECT      C22    4 O8  1H22 2H22 3H22 
CONECT      HO3    1 O3  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H4     1 C4  
CONECT      H11    1 C11 
CONECT      H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H15    1 C15 
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H9     1 C9  
END
HET    POD             52
HETSYN     POD PODOPHYLLOTOXIN
HETNAM     POD 9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-
HETNAM   2 POD TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-
HETNAM   3 POD 6(5AH)-ONE
FORMUL      POD    C22 H22 O8

RESIDUE   POG     73
CONECT      OH     2 C2   HOH 
CONECT      C2     4 OH   C3   H2   C1  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C3     4 C2   O2  1H3  2H3  
CONECT      O2     2 C3   C5  
CONECT      C5     4 O2   C15  H5   C16 
CONECT      O1     2 HO1  C4  
CONECT      C4     4 O1  1H4  2H4   C6  
CONECT      C6     4 C4   H6   O3   C21 
CONECT      O3     2 C6   C7  
CONECT      C7     4 O3  1H7  2H7   C8  
CONECT      C8     4 C7   H8   O4   C20 
CONECT      O4     2 C8   C9  
CONECT      C9     4 O4  1H9  2H9   C10 
CONECT      C10    4 C9   H10  O5   C19 
CONECT      O5     2 C10  C11 
CONECT      C11    4 O5  1H11 2H11  C12 
CONECT      C12    4 C11  H12  O6   C18 
CONECT      O6     2 C12  C13 
CONECT      C13    4 O6  1H13 2H13  C14 
CONECT      C14    4 C13  H14  O7   C17 
CONECT      O7     2 C14  C15 
CONECT      C15    4 C5   O7  1H15 2H15 
CONECT      C16    4 C5  1H16 2H16 3H16 
CONECT      C17    4 C14 1H17 2H17 3H17 
CONECT      C18    4 C12 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C8  1H20 2H20 3H20 
CONECT      C21    4 C6  1H21 2H21 3H21 
CONECT      HO1    1 O1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HOH    1 OH  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    POG             73
HETSYN     POG POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL
HETNAM     POG (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-
HETNAM   2 POG HEXAOXAHENICOSANE-1,20-DIOL
FORMUL      POG    C21 H44 O8

RESIDUE   POH     90
CONECT     1C11    31C12 1H5  1N10 
CONECT      C2A    3 C3A 1H1   C1A 
CONECT     1C7     3 CHB 1C12 1C8  
CONECT     1C8     31C7  1C9  1H3  
CONECT     1C9     31C8  1N10 1H4  
CONECT     1C13    41N10 1H81 1H82 1H83 
CONECT      C3A    3 C2A  C4A 1H2  
CONECT      C4A    3 C3A  CHB  N A 
CONECT      C1A    3 C2A  N A  CHA 
CONECT     1C12    31C11 1C7  1H6  
CONECT     1N10    31C11 1C9  1C13 
CONECT      N A    3 C4A  C1A 1H7  
CONECT      N B    2 C4B  C1B 
CONECT      N C    3 C1C  C4C 3H7  
CONECT      N D    2 C4D  C1D 
CONECT      CHB    31C7   C4A  C1B 
CONECT      C1B    3 N B  CHB  C2B 
CONECT     2C11    32N10 2H5  2C12 
CONECT      C2B    3 C1B 2H1   C3B 
CONECT     2C7     3 CHC 2C8  2C12 
CONECT     2C8     32C7  2H3  2C9  
CONECT     2C9     32C8  2H4  2N10 
CONECT     2C13    42N10 2H81 2H82 2H83 
CONECT      C3B    3 C2B 2H2   C4B 
CONECT      C4B    3 N B  C3B  CHC 
CONECT     2C12    32C11 2C7  2H6  
CONECT     2N10    32C11 2C9  2C13 
CONECT      CHC    32C7   C4B  C1C 
CONECT      C1C    3 N C  CHC  C2C 
CONECT     3C11    33N10 3H5  3C12 
CONECT      C2C    3 C1C  C3C 3H1  
CONECT     3C7     3 CHD 3C8  3C12 
CONECT     3C8     33C7  3H3  3C9  
CONECT     3C9     33C8  3H4  3N10 
CONECT     3C13    43N10 3H81 3H82 3H83 
CONECT      C3C    3 C2C  C4C 3H2  
CONECT      C4C    3 N C  C3C  CHD 
CONECT     3C12    33C11 3C7  3H6  
CONECT     3N10    33C11 3C9  3C13 
CONECT      CHD    33C7   C4C  C1D 
CONECT      C1D    3 N D  CHD  C2D 
CONECT     4C11    34C12 4H5  4N10 
CONECT      C2D    3 C1D 4H1   C3D 
CONECT     4C7     3 CHA 4C12 4C8  
CONECT     4C8     34C7  4C9  4H3  
CONECT     4C9     34C8  4N10 4H4  
CONECT     4C13    44N10 4H81 4H82 4H83 
CONECT      C3D    3 C2D  C4D 4H2  
CONECT      C4D    3 N D  C3D  CHA 
CONECT     4C12    34C11 4C7  4H6  
CONECT      CHA    3 C1A 4C7   C4D 
CONECT     4N10    34C11 4C9  4C13 
CONECT     2H1     1 C2B 
CONECT     2H2     1 C3B 
CONECT     1H6     11C12 
CONECT     1H5     11C11 
CONECT     1H4     11C9  
CONECT     1H3     11C8  
CONECT     1H81    11C13 
CONECT     1H82    11C13 
CONECT     1H83    11C13 
CONECT     1H2     1 C3A 
CONECT     1H1     1 C2A 
CONECT     1H7     1 N A 
CONECT     4H1     1 C2D 
CONECT     4H2     1 C3D 
CONECT     3H3     13C8  
CONECT     3H4     13C9  
CONECT     3H5     13C11 
CONECT     3H6     13C12 
CONECT     3H81    13C13 
CONECT     3H82    13C13 
CONECT     3H83    13C13 
CONECT     3H2     1 C3C 
CONECT     3H1     1 C2C 
CONECT     3H7     1 N C 
CONECT     2H3     12C8  
CONECT     2H4     12C9  
CONECT     2H5     12C11 
CONECT     2H6     12C12 
CONECT     2H81    12C13 
CONECT     2H82    12C13 
CONECT     2H83    12C13 
CONECT     4H6     14C12 
CONECT     4H5     14C11 
CONECT     4H4     14C9  
CONECT     4H3     14C8  
CONECT     4H81    14C13 
CONECT     4H82    14C13 
CONECT     4H83    14C13 
END
HET    POH             90
HETNAM     POH 5,10,15,20-TETRA-(4-N-METHYLPYRIDYL) PORPHINE
FORMUL      POH    C44 H38 N8

RESIDUE   POI     51
CONECT      CM     4 CT  1HM  2HM  3HM  
CONECT      CT     3 CM   N    OT  
CONECT      OT     1 CT  
CONECT      N      3 CT   CA   HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   OA   OB  
CONECT      OA     2 C    HOA 
CONECT      OB     1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB  1HG  2HG   CD  
CONECT      CD     4 CG  1HD  2HD   N4  
CONECT      N4     3 CD   HN4  C4A 
CONECT      C4A    4 N4  1H4A 2H4A  C4  
CONECT      C4     3 C4A  C5   C3  
CONECT      C3     3 C4   C2   O3  
CONECT      O3     2 C3   HO3 
CONECT      C2     3 C3   N1   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C5     3 C4   C6   C5A 
CONECT      C5A    4 C5  1H5A 2H5A  OP4 
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P    HP2 
CONECT      OP3    2 P    HP3 
CONECT      OP4    2 C5A  P   
xxCONECT      HOA    1 OA  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HN4    1 N4  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      H6     1 C6  
CONECT      HO3    1 O3  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      HP2    1 OP2 
xxCONECT      HP3    1 OP3 
END
HET    POI             51
HETNAM     POI N~2~-ACETYL-N~5~-({3-HYDROXY-2-METHYL-5-
HETNAM   2 POI [(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-ORNITHINE
FORMUL      POI    C15 H24 N3 O8 P1

RESIDUE   POL     12
CONECT      O      2 C1   HO  
CONECT      C1     4 O    C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      HO     1 O   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    POL             12
HETSYN     POL 1-PROPONOL
HETNAM     POL N-PROPANOL
FORMUL      POL    C3 H8 O1

RESIDUE   POM     19
CONECT      N      3 CA   CD   HN  
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  1HB  2HB  
CONECT      CG     3 CB   CD   OG  
CONECT      CD     4 N    CG   CD1  HD  
CONECT      OG     1 CG  
CONECT      CD1    4 CD  1HD1 2HD1 3HD1 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD     1 CD  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
xxCONECT      HXT    1 OXT 
END
HET    POM             19
HETNAM     POM CIS-5-METHYL-4-OXOPROLINE
FORMUL      POM    C6 H9 N1 O3

RESIDUE   PON     12
CONECT      P1     4 O3   O1   O2   O4  
CONECT      O1     1 P1  
CONECT      O2     2 P1   HO2 
CONECT      O3     2 P1   P2  
CONECT      O4     1 P1  
CONECT      P2     4 O3   O5   O6   N7  
CONECT      O5     2 P2   HO5 
CONECT      O6     1 P2  
CONECT      N7     2 P2   H7  
xxCONECT      HO2    1 O2  
xxCONECT      HO5    1 O5  
CONECT      H7     1 N7  
END
HET    PON             12
HETNAM     PON IMIDO DIPHOSPHATE
FORMUL      PON    H3 N1 O6 P2 2-

RESIDUE   POO     76
CONECT      C28    4 C29  C26 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  N3  1H30 2H30 
CONECT      N3     3 C30  C31  C27 
CONECT      C31    4 N3  1H31 2H31 3H31 
CONECT      C27    4 N3   C26 1H27 2H27 
CONECT      C26    4 C28  C27  C25  H26 
CONECT      C25    4 C26  N2  1H25 2H25 
CONECT      N2     3 C25  C24  C23 
CONECT      C24    4 N2  1H24 2H24 3H24 
CONECT      C23    3 N2   O3   C22 
CONECT      O3     1 C23 
CONECT      C22    4 C23  N1  1H22 2H22 
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 1H17 2H17 
CONECT      C20    4 C17  C21 1H20 2H20 
CONECT      C21    4 C20  C19 1H21 2H21 
CONECT      C19    4 C21  C18 1H19 2H19 
CONECT      C18    4 C16  C19 1H18 2H18 
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     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H26    1 C26 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H6     1 C6  
CONECT      H4     1 C4  
xxCONECT      H1     1 O1  
CONECT      H3     1 C3  
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
END
HET    POO             76
HETNAM     POO 3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)
HETNAM   2 POO METHYL]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-
HETNAM   3 POO CARBOXYLIC ACID
FORMUL      POO    C31 H39 N3 O3

RESIDUE   POP     11
CONECT      P1     4 O    O1   O2   O3  
CONECT      O1     1 P1  
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      O      2 P1   P2  
CONECT      P2     4 O    O4   O5   O6  
CONECT      O4     1 P2  
CONECT      O5     2 P2   HO5 
CONECT      O6     1 P2  
xxCONECT      HO2    1 O2  
xxCONECT      HO5    1 O5  
END
HET    POP             11
HETNAM     POP PYROPHOSPHATE 2-
FORMUL      POP    H2 O7 P2 2-

RESIDUE   POQ     72
CONECT      C1     4 C2   O1   O5   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   O11  C3   H2  
CONECT      C3     4 C2   C4   O3   H8  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H7  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O31 1H6  2H6  
CONECT      P1     4 O14  O13  O12  O11 
CONECT      O11    2 C2   P1  
CONECT      O12    1 P1  
CONECT      O13    2 P1   H13 
CONECT      O14    2 P1   C15 
CONECT      C15    4 O14  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      P3     4 O31  O32  O34  O33 
CONECT      O31    2 C6   P3  
CONECT      O32    2 P3   H32 
CONECT      O33    2 P3   C6B 
CONECT      O34    1 P3  
CONECT      C1B    4 O5B  O1B  C2B  H1B 
CONECT      O1B    2 C1B  H3  
CONECT      C2B    4 C1B  O21  C3B  H2B 
CONECT      C3B    4 C2B  O3B  C4B  H3B 
CONECT      O3B    2 C3B  H4  
CONECT      C4B    4 C3B  C5B  O4B  H4B 
CONECT      O4B    2 C4B  H6  
CONECT      C5B    4 C4B  C6B  O5B  H5B 
CONECT      O5B    2 C1B  C5B 
CONECT      C6B    4 O33  C5B 1H6B 2H6B 
CONECT      P2     4 O21  O22  O23  O24 
CONECT      O21    2 C2B  P2  
CONECT      O22    2 P2   H22 
CONECT      O23    1 P2  
CONECT      O24    2 P2   C25 
CONECT      C25    4 O24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
xxCONECT      H13    1 O13 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      H32    1 O32 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H5B    1 C5B 
CONECT      H1B    1 C1B 
CONECT      H3     1 O1B 
CONECT      H2B    1 C2B 
xxCONECT      H22    1 O22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H3B    1 C3B 
CONECT      H4     1 O3B 
CONECT      H4B    1 C4B 
CONECT      H6     1 O4B 
CONECT      H7     1 C4  
CONECT      HO4    1 O4  
CONECT      H8     1 C3  
CONECT      HO3    1 O3  
END
HET    POQ             72
HETNAM     POQ BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-
HETNAM   2 POQ TRIHYDROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN
HETNAM   3 POQ PHOSPHATE
FORMUL      POQ    C16 H33 O20 P3

RESIDUE   POR     37
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  H2A 
CONECT      C3A    3 C2A  C4A  H3A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  H2C 
CONECT      C3C    3 C2C  C4C  H3C 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  H2D 
CONECT      C3D    3 C2D  C4D  H3D 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H2D    1 C2D 
CONECT      H3D    1 C3D 
END
HET    POR             37
HETNAM     POR PORPHYRIN FE(III)
FORMUL      POR    C20 H12 N4 FE1 3+

RESIDUE   POS     70
CONECT      C1     3 C2   C6   O7  
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      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  S14 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C8   C12  H13 
CONECT      S14    4 C11  O15  O16  N17 
CONECT      O15    1 S14 
CONECT      O16    1 S14 
CONECT      N17    3 S14  C18  HN7 
CONECT      C18    4 N17  C19 1H18 2H18 
CONECT      C19    4 C18  O20  C21  H19 
CONECT      O20    2 C19  H20 
CONECT      C21    4 C19  N22 1H21 2H21 
CONECT      N22    3 C21  C23  HN2 
CONECT      C23    3 N22  O24  C25 
CONECT      O24    1 C23 
CONECT      C25    4 C23  C26  N30  H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28  C29  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      N30    3 C25  C31  HN3 
CONECT      C31    3 N30  O32  C33 
CONECT      O32    1 C31 
CONECT      C33    3 C31  C34  C37 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C34  N36  H35 
CONECT      N36    2 C35  C38 
CONECT      C37    3 C33  C38  H37 
CONECT      C38    3 N36  C37  H38 
CONECT      H2     1 C2  
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      H12    1 C12 
CONECT      H13    1 C13 
CONECT      HN7    1 N17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 O20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      HN2    1 N22 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      HN3    1 N30 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
END
HET    POS             70
HETNAM     POS 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-
HETNAM   2 POS PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL
FORMUL      POS    C27 H32 N4 O6 S1

RESIDUE   PP1     40
CONECT      N1     3 C4   N8   C28 
CONECT      C2     3 N3   N7   HC2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N1   N3   C5  
CONECT      C5     3 C4   C6   C9  
CONECT      C6     3 C5   N7   N10 
CONECT      N7     2 C2   C6  
CONECT      N8     2 N1   C9  
CONECT      C9     3 C5   N8   C11 
CONECT      N10    3 C6  1H10 2H10 
CONECT      C11    3 C9   C12  C16 
CONECT      C12    3 C11  C13 HC12 
CONECT      C13    3 C12  C14 HC13 
CONECT      C14    3 C13  C15  C24 
CONECT      C15    3 C14  C16 HC15 
CONECT      C16    3 C11  C15 HC16 
CONECT      C24    4 C14 1H24 2H24 3H24 
CONECT      C28    4 N1   C29  C33  C37 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C33    4 C28 1H33 2H33 3H33 
CONECT      C37    4 C28 1H37 2H37 3H37 
CONECT      HC2    1 C2  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     HC12    1 C12 
CONECT     HC13    1 C13 
CONECT     HC15    1 C15 
CONECT     HC16    1 C16 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
END
HET    PP1             40
HETNAM     PP1 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-
HETNAM   2 PP1 YLAMINE
FORMUL      PP1    C16 H19 N5

RESIDUE   PP2     38
CONECT      C1     3 N2   C6   N10 
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   N4   H11 
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   C6   N25 
CONECT      C6     3 C1   C5   C8  
CONECT      C8     3 C6   N9   C11 
CONECT      N9     3 C8   N10  H1  
CONECT      N10    3 C1   N9   C22 
CONECT      C11    3 C8   C12  C16 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15 CL   
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  H16 
CONECT      C22    4 N10  C23  C24  C25 
CONECT      C23    4 C22  H31  H32  H33 
CONECT      C24    4 C22  H41  H42  H43 
CONECT      C25    4 C22  H51  H52  H53 
CONECT      N25    3 C5   H2   H3  
CONECT     CL      1 C14 
CONECT      H1     1 N9  
CONECT      H2     1 N25 
CONECT      H3     1 N25 
CONECT      H11    1 C3  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H31    1 C23 
CONECT      H32    1 C23 
CONECT      H33    1 C23 
CONECT      H41    1 C24 
CONECT      H42    1 C24 
CONECT      H43    1 C24 
CONECT      H51    1 C25 
CONECT      H52    1 C25 
CONECT      H53    1 C25 
END
HET    PP2             38
HETNAM     PP2 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]
HETNAM   2 PP2 PYRIMIDIN-4-YLAMINE
FORMUL      PP2    C15 H17 N5 CL1 1+

RESIDUE   PP3     38
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 C4A  CA   HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      OXT    2 C    HXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    PP3             38
HETSYN     PP3 PYRIDOXYL-ALANINE-5-PHOSPHATE; VITAMIN B6 COMPLEXED
HETSYN   2 PP3 WITH ALANINE
HETNAM     PP3 ALANYL-PYRIDOXAL-5'-PHOSPHATE
FORMUL      PP3    C11 H17 N2 O7 P1

RESIDUE   PP4     70
CONECT      OI     1 C12 
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   C8   H7  
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C5   C9   H10 
CONECT      C12    3 OI   NV   H12 
CONECT      C13    4 C8   C14 1H13 2H13 
CONECT      C14    4 C13  NL   P    H14 
CONECT      NV     3 C12  CAV  HNV 
CONECT      CAV    4 NV   CV   CBV  HAV 
CONECT      CV     3 CAV  NL   OV  
CONECT      OV     1 CV  
CONECT      CBV    4 CAV  CV1  CV2  HBV 
CONECT      CV1    4 CBV 1HV1 2HV1 3HV1 
CONECT      CV2    4 CBV 1HV2 2HV2 3HV2 
CONECT      NL     3 C14  CV   HNL 
CONECT      P      4 C14  O    OH   OP  
CONECT      O      1 P   
CONECT      OH     1 P   
CONECT      CA     4 OP   CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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   OE   OS  
CONECT      CS     4 OS  1HS  2HS  3HS  
CONECT      OP     2 P    CA  
CONECT      OS     2 C    CS  
CONECT      OE     1 C   
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      H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT      HNV    1 NV  
CONECT      HAV    1 CAV 
CONECT      HBV    1 CBV 
CONECT     1HV1    1 CV1 
CONECT     2HV1    1 CV1 
CONECT     3HV1    1 CV1 
CONECT     1HV2    1 CV2 
CONECT     2HV2    1 CV2 
CONECT     3HV2    1 CV2 
CONECT      HNL    1 NL  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT     1HS     1 CS  
CONECT     2HS     1 CS  
CONECT     3HS     1 CS  
END
HET    PP4             70
HETNAM     PP4 METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-
HETNAM   2 PP4 NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL
HETNAM   3 PP4 PROPANOATE
FORMUL      PP4    C28 H32 N2 O7 P1 1-

RESIDUE   PP5     70
CONECT      OI     1 C12 
CONECT      C1     3 C2   C6   C11 
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   H10 
CONECT      C11    4 C1   C12 1H11 2H11 
CONECT      C12    3 OI   C11  NV  
CONECT      C14    4 NL   P   1H14 2H14 
CONECT      NV     3 C12  CAV  HNV 
CONECT      CAV    4 NV   CV   CBV  HAV 
CONECT      CV     3 CAV  NL   OV  
CONECT      OV     1 CV  
CONECT      CBV    4 CAV  CV1  CV2  HBV 
CONECT      CV1    4 CBV 1HV1 2HV1 3HV1 
CONECT      CV2    4 CBV 1HV2 2HV2 3HV2 
CONECT      NL     3 C14  CV   HNL 
CONECT      P      4 C14  O    OH   OP  
CONECT      O      1 P   
CONECT      OH     1 P   
CONECT      CA     4 OP   CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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   OE   OS  
CONECT      CS     4 OS  1HS  2HS  3HS  
CONECT      OP     2 P    CA  
CONECT      OS     2 C    CS  
CONECT      OE     1 C   
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      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HNV    1 NV  
CONECT      HAV    1 CAV 
CONECT      HBV    1 CBV 
CONECT     1HV1    1 CV1 
CONECT     2HV1    1 CV1 
CONECT     3HV1    1 CV1 
CONECT     1HV2    1 CV2 
CONECT     2HV2    1 CV2 
CONECT     3HV2    1 CV2 
CONECT      HNL    1 NL  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT     1HS     1 CS  
CONECT     2HS     1 CS  
CONECT     3HS     1 CS  
END
HET    PP5             70
HETNAM     PP5 METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)
HETNAM   2 PP5 AMINOMETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE
FORMUL      PP5    C28 H32 N2 O7 P1 1-

RESIDUE   PP6     71
CONECT      OI     1 C12 
CONECT      C1     3 C2   C6   C11 
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   C13 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C5   C9   H10 
CONECT      C11    4 C1   C12 1H11 2H11 
CONECT      C12    3 OI   C11  NV  
CONECT      C13    4 C8   C14 1H13 2H13 
CONECT      C14    4 C13  NL   P    H14 
CONECT      NV     3 C12  CAV  HNV 
CONECT      CAV    4 NV   CV   CBV  HAV 
CONECT      CV     3 CAV  NL   OV  
CONECT      OV     1 CV  
CONECT      CBV    4 CAV  CV1  CV2  HBV 
CONECT      CV1    4 CBV 1HV1 2HV1 3HV1 
CONECT      CV2    4 CBV 1HV2 2HV2 3HV2 
CONECT      NL     3 C14  CV   HNL 
CONECT      P      4 C14  O    OH   OP  
CONECT      O      1 P   
CONECT      OH     1 P   
CONECT      CA     4 OP   CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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   OE   OS  
CONECT      CS     4 OS  1HS  2HS  3HS  
CONECT      OP     2 P    CA  
CONECT      OS     2 C    CS  
CONECT      OE     1 C   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT      HNV    1 NV  
CONECT      HAV    1 CAV 
CONECT      HBV    1 CBV 
CONECT     1HV1    1 CV1 
CONECT     2HV1    1 CV1 
CONECT     3HV1    1 CV1 
CONECT     1HV2    1 CV2 
CONECT     2HV2    1 CV2 
CONECT     3HV2    1 CV2 
CONECT      HNL    1 NL  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT     1HS     1 CS  
CONECT     2HS     1 CS  
CONECT     3HS     1 CS  
END
HET    PP6             71
HETNAM     PP6 METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-
HETNAM   2 PP6 1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-
HETNAM   3 PP6 ETHYL]-1-NAPHTHALENEACETAMIDE]
FORMUL      PP6    C29 H32 N2 O7 P1 1-

RESIDUE   PP7     91
CONECT      NV2    3 HV2  CV6  CV5 
CONECT      CV1    41HV1  CV2  CV5 2HV1 
CONECT      CV6    4 NV2  HV6  CV7  CR  
CONECT      CV2    4 CV1  CV3  CV4 HCV2 
CONECT      CV7    4 CV6  CV8  CV9 HCV7 
CONECT      CV3    4 CV2 1HV3 2HV3 3HV3 
CONECT      CV8    4 CV7 1HV8 2HV8 3HV8 
CONECT      CV4    4 CV2 1HV4 3HV4 2HV4 
CONECT      CV9    4 CV7 1HV9 2HV9 3HV9 
CONECT      CV5    3 NV2  CV1  OV1 
CONECT      CR     3 CV6  OV2  N1  
CONECT      OV1    1 CV5 
CONECT      OV2    1 CR  
CONECT      N1     3 CR   H1   C1  
CONECT      C1     4 N1   H1A  C2   C3  
CONECT      C2     4 C1  1HC2 2HC2  C4  
CONECT      C4     3 C2   O2   N2  
CONECT      O2     1 C4  
CONECT      N2     3 C4   H2   CB  
CONECT      CB     4 N2  1HCB 2HCB  CG  
CONECT      C3     3 C1   O1   NL  
CONECT      O1     1 C3  
CONECT      NL     3 C3   HL   CAL 
CONECT      CAL    4 NL   HAL  CBL  P   
CONECT      CBL    4 CAL  CGL 1HBL 2HBL 
CONECT      CGL    4 CBL  HGL  CL1  CL2 
CONECT      CL1    4 CGL 1HL1 3HL1 2HL1 
CONECT      CL2    4 CGL 1HL2 3HL2 2HL2 
CONECT      P      4 CAL  O3   O4   O5  
CONECT      O3     2 P    HO3 
CONECT      O4     1 P   
CONECT      O5     2 P    C5  
CONECT      C5     4 O5   HC5  C6   CT  
CONECT      C6     4 C5  1HC6 2HC6  CE2 
CONECT      C7     4 H7A  H7B  H7C  OT1 
CONECT      CE2    3 C6   CZ   CD2 
CONECT      CZ     3 CE2  HZ   CE1 
CONECT      CD2    3 CE2  HD2  CG  
CONECT      CE1    3 CZ   HE1  CD1 
CONECT      CD1    3 CE1  HD1  CG  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CT     3 C5   OT1  OT2 
CONECT      OT1    2 C7   CT  
CONECT      OT2    1 CT  
CONECT      HV2    1 NV2 
CONECT     1HV1    1 CV1 
CONECT      HV6    1 CV6 
CONECT     1HV3    1 CV3 
CONECT     1HV8    1 CV8 
CONECT     1HV4    1 CV4 
CONECT     1HV9    1 CV9 
CONECT      H1     1 N1  
CONECT      H1A    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      H2     1 N2  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HL     1 NL  
CONECT      HAL    1 CAL 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT      HGL    1 CGL 
CONECT     1HL1    1 CL1 
CONECT     1HL2    1 CL2 
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      H7A    1 C7  
CONECT      H7B    1 C7  
CONECT      H7C    1 C7  
CONECT      HZ     1 CZ  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     2HV3    1 CV3 
CONECT     3HV3    1 CV3 
CONECT     3HV4    1 CV4 
CONECT     2HV4    1 CV4 
CONECT     HCV2    1 CV2 
CONECT     2HV9    1 CV9 
CONECT     3HV9    1 CV9 
CONECT     2HV8    1 CV8 
CONECT     3HV8    1 CV8 
CONECT     HCV7    1 CV7 
xxCONECT      HO3    1 O3  
CONECT     3HL1    1 CL1 
CONECT     2HL1    1 CL1 
CONECT     3HL2    1 CL2 
CONECT     2HL2    1 CL2 
CONECT     2HV1    1 CV1 
END
HET    PP7             91
HETNAM     PP7 METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-
HETNAM   2 PP7 METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]
HETNAM   3 PP7 HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE
FORMUL      PP7    C30 H47 N4 O9 P1

RESIDUE   PP8     90
CONECT      NV2    3 CV6  CV5 2HNV 
CONECT      CV1    4 CV2  CV5 1HV1 2HV1 
CONECT      CV6    4 NV2  CV7  CR   HV6 
CONECT      CV2    4 CV1  CV3  CV4  HV2 
CONECT      CV7    4 CV6  CV8  CV9  HV7 
CONECT      CV3    4 CV2 1HV3 2HV3 3HV3 
CONECT      CV8    4 CV7 1HV8 2HV8 3HV8 
CONECT      CV4    4 CV2 1HV4 2HV4 3HV4 
CONECT      CV9    4 CV7 1HV9 2HV9 3HV9 
CONECT      CV5    3 NV2  CV1  OV1 
CONECT      CR     3 CV6  OV2  N1  
CONECT      OV1    1 CV5 
CONECT      OV2    1 CR  
CONECT      N1     3 CR   C1   HN1 
CONECT      C1     4 N1   C2   C3   H1  
CONECT      C2     4 C1   C4  1H2  2H2  
CONECT      C4     3 C2   O2   N2  
CONECT      O2     1 C4  
CONECT      N2     3 C4  1HN2 2HN2 
CONECT      C3     3 C1   O1   NL  
CONECT      O1     1 C3  
CONECT      NL     3 C3   CAL  HNL 
CONECT      CAL    4 NL   CBL  P    HAL 
CONECT      CBL    4 CAL  CGL 1HBL 2HBL 
CONECT      CGL    4 CBL  CL1  CL2  HGL 
CONECT      CL1    4 CGL 1HL1 2HL1 3HL1 
CONECT      CL2    4 CGL 1HL2 2HL2 3HL2 
CONECT      P      4 CAL  O3   O4   O5  
CONECT      O3     1 P   
CONECT      O4     2 P    HO4 
CONECT      O5     2 P    C5  
CONECT      C5     4 O5   C6   CT   H5  
CONECT      C6     4 C5   CE2 1H6  2H6  
CONECT      C7     4 OT1 1H7  2H7  3H7  
CONECT      CE2    3 C6   CZ   CD2 
CONECT      CZ     3 CE2  CE1  HZ  
CONECT      CD2    3 CE2  CG   HD2 
CONECT      CE1    3 CZ   CD1  HE1 
CONECT      CD1    3 CE1  CG   HD1 
CONECT      CG     3 CD2  CD1  HG  
CONECT      CT     3 C5   OT1  OT2 
CONECT      OT1    2 C7   CT  
CONECT      OT2    1 CT  
CONECT     2HNV    1 NV2 
CONECT     1HV1    1 CV1 
CONECT     2HV1    1 CV1 
CONECT      HV6    1 CV6 
CONECT      HV2    1 CV2 
CONECT      HV7    1 CV7 
CONECT     1HV3    1 CV3 
CONECT     2HV3    1 CV3 
CONECT     3HV3    1 CV3 
CONECT     1HV8    1 CV8 
CONECT     2HV8    1 CV8 
CONECT     3HV8    1 CV8 
CONECT     1HV4    1 CV4 
CONECT     2HV4    1 CV4 
CONECT     3HV4    1 CV4 
CONECT     1HV9    1 CV9 
CONECT     2HV9    1 CV9 
CONECT     3HV9    1 CV9 
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HNL    1 NL  
CONECT      HAL    1 CAL 
CONECT     1HBL    1 CBL 
CONECT     2HBL    1 CBL 
CONECT      HGL    1 CGL 
CONECT     1HL1    1 CL1 
CONECT     2HL1    1 CL1 
CONECT     3HL1    1 CL1 
CONECT     1HL2    1 CL2 
CONECT     2HL2    1 CL2 
CONECT     3HL2    1 CL2 
xxCONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HZ     1 CZ  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT      HG     1 CG  
END
HET    PP8             90
HETNAM     PP8 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)
HETNAM   2 PP8 -AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-
HETNAM   3 PP8 PHENYLPROPANOIC ACID METHYLESTER
FORMUL      PP8    C29 H47 N4 O9 P1

RESIDUE   PP9     76
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      N A    3 C1A  C4A  HNA 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    2 C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3 C1C  C4C  HNC 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    2 C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
CONECT      HNA    1 N A 
CONECT      HNC    1 N C 
END
HET    PP9             76
HETNAM     PP9 PROTOPORPHYRIN IX
FORMUL      PP9    C34 H34 N4 O4

RESIDUE   PPB     59
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C4     3 C3   C16  C24 
CONECT      N1     3 C2   C8   HN1 
CONECT      B1     3 C2   O1   O2  
CONECT      C2     4 C3   N1   B1   H2  
CONECT      O2     2 B1   HO2 
CONECT      O1     2 B1   HO1 
CONECT      N5     3 C7   C11  C12 
CONECT      C7     4 N5   C8   C9   H7  
CONECT      C8     3 N1   C7   O3  
CONECT      O3     1 C8  
CONECT      C9     4 C7   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 N5   C10 1H11 2H11 
CONECT      C12    3 N5   O4   C14 
CONECT      O4     1 C12 
CONECT      C14    4 C12  C13  N6   H14 
CONECT      C16    3 C4   C23  H16 
CONECT      C23    3 C16  C5   C6  
CONECT      C24    3 C4   C25  H24 
CONECT      C25    3 C24  C5   H25 
CONECT      C5     3 C23  C25  H5  
CONECT      C6     2 C23  N2  
CONECT      N2     1 C6  
CONECT      C13    4 C14  C21 1H13 2H13 
CONECT      N6     3 C14 1HN6 2HN6 
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      HO1    1 O1  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H5     1 C5  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
END
HET    PPB             59
HETSYN     PPB (D)PHE-PRO-BOROPHE(M-CN)
HETNAM     PPB 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-
HETNAM   2 PPB CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID
FORMUL      PPB    C23 H27 N4 O4 B1

RESIDUE   PPC     37
CONECT      C1     4 C2   O1   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  1H5  2H5  
CONECT      O1     2 C1   PA  
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      P      4 O1P  O2P  O3P  O5  
CONECT      O1P    2 P   PHO1 
CONECT      O2P    2 P   PHO2 
CONECT      O3P    1 P   
CONECT      PA     4 O1   O1A  O2A  C3A 
CONECT      O1A    2 PA  AHO1 
CONECT      O2A    1 PA  
CONECT      PB     4 O1B  O2B  O3B  C3A 
CONECT      O1B    2 PB  BHO1 
CONECT      O2B    1 PB  
CONECT      O3B    2 PB  BHO3 
CONECT      C3A    4 PA   PB  1H3A 2H3A 
CONECT      O5     2 C5   P   
CONECT      O4     2 C1   C4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
xxCONECT     PHO1    1 O1P 
xxCONECT     PHO2    1 O2P 
xxCONECT     AHO1    1 O1A 
xxCONECT     BHO1    1 O1B 
xxCONECT     BHO3    1 O3B 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
END
HET    PPC             37
HETNAM     PPC 5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) PYROPHOSPHATE
FORMUL      PPC    C6 H15 O13 P3

RESIDUE   PPD     41
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   OD1  OD2 
CONECT      OD1    1 CG  
CONECT      OD2    2 CG   HOD 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HOD    1 OD2 
xxCONECT      HXT    1 OXT 
END
HET    PPD             41
HETSYN     PPD PYRIDOXYL-ASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     PPD 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 PPD YLMETHYLENE)-AMINO]-SUCCINIC ACID
FORMUL      PPD    C12 H17 N2 O9 P1

RESIDUE   PPE     45
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   NA  1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      NA     3 C4A  CAA  HNA 
CONECT      CAA    4 NA   CA   CBA  HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    4 CBA  CDA 1HGA 2HGA 
CONECT      CDA    3 CGA  OE1  OE2 
CONECT      OE1    1 CDA 
CONECT      OE2    2 CDA 2HOE 
CONECT      CA     3 CAA  OA   OXT 
CONECT      OA     1 CA  
CONECT      OXT    2 CA   HXT 
CONECT      HN1    1 N1  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
CONECT      HNA    1 NA  
CONECT      HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HGA    1 CGA 
CONECT     2HGA    1 CGA 
CONECT     2HOE    1 OE2 
xxCONECT      HXT    1 OXT 
END
HET    PPE             45
HETSYN     PPE PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PPE 4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-
HETNAM   2 PPE METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
FORMUL      PPE    C13 H20 N2 O9 P1 1+

RESIDUE   PPF     10
CONECT      C1     3 O4   O5   P1  
CONECT      O1     2 P1   HO1 
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      O4     2 C1   HO4 
CONECT      O5     1 C1  
CONECT      P1     4 C1   O1   O2   O3  
CONECT      HO4    1 O4  
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
END
HET    PPF             10
HETNAM     PPF PHOSPHONOFORMIC ACID
FORMUL      PPF    C1 H3 O5 P1

RESIDUE   PPG     48
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N4A 1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP3  OP2  OP1 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      N4A    3 C4A  HN4  CAI 
CONECT      CAI    4 N4A  CBC  CBI  HAI 
CONECT      CBC    3 CAI  O2B  O3B 
CONECT      O2B    1 CBC 
CONECT      O3B    2 CBC 3HOB 
CONECT      CBI    3 CAI  HBI  CGI 
CONECT      CGI    3 CBI  HGI  OET 
CONECT      OET    2 CGI  CEI 
CONECT      CEI    4 OET  CFI 1HEI 2HEI 
CONECT      CFI    4 CEI  NI  1HFI 2HFI 
CONECT      NI     3 CFI 1HNI 2HNI 
CONECT      HBI    1 CBI 
CONECT      HGI    1 CGI 
CONECT      HN4    1 N4A 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
CONECT      HAI    1 CAI 
CONECT     3HOB    1 O3B 
CONECT     1HEI    1 CEI 
CONECT     2HEI    1 CEI 
CONECT     1HFI    1 CFI 
CONECT     2HFI    1 CFI 
CONECT     1HNI    1 NI  
CONECT     2HNI    1 NI  
END
HET    PPG             48
HETNAM     PPG 4-(2-AMINO-ETHOXY)-2-[(3-HYDROXY-2-METHYL-5-
HETNAM   2 PPG PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUT-3-
HETNAM   3 PPG ENOIC ACID
FORMUL      PPG    C14 H22 N3 O8 P1

RESIDUE   PPH     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    P    CB   HA  
CONECT      P      4 CA   O1P  O2P  H   
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      CB     4 CA   CG  1HB  2HB  
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 P   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
xxCONECT     2HOP    1 O2P 
END
HET    PPH             24
HETNAM     PPH PHENYLALANINE PHOSPHINIC ACID
FORMUL      PPH    C8 H12 N1 O2 P1

RESIDUE   PPI     11
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
xxCONECT      HO2    1 O2  
END
HET    PPI             11
HETNAM     PPI PROPANOIC ACID
FORMUL      PPI    C3 H6 O2

RESIDUE   PPJ     39
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C6     3 N1   C5   HC6 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    3 C4   N    H4A 
CONECT      C5     3 C6   C4   C5A 
CONECT      N      2 C4A  CA  
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    1 P   
CONECT      OP3    1 P   
CONECT      CA     3 N    CB   C   
CONECT      CB     3 CA   CG   HCB 
CONECT      C      3 CA   O    OXT 
CONECT      CG     4 CB   CD   OGL  HCG 
CONECT      CD     4 CG  1HC  2HC  3HC  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      OGL    2 CG   HGL 
CONECT      HC6    1 C6  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      HCB    1 CB  
CONECT      HCG    1 CG  
CONECT     1HC     1 CD  
CONECT     2HC     1 CD  
CONECT     3HC     1 CD  
xxCONECT      HXT    1 OXT 
CONECT      HGL    1 OGL 
END
HET    PPJ             39
HETNAM     PPJ N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]
HETNAM   2 PPJ PYRIDIN-4-YL}METHYL)NORVALINE
FORMUL      PPJ    C13 H15 N2 O8 P1

RESIDUE   PPK     19
CONECT      O1G    2 PG   H1G 
CONECT      PG     4 O1G  O2G  O3G  N3B 
CONECT      O2G    2 PG   H2G 
CONECT      O3G    1 PG  
CONECT      N3B    3 PG   PB   H3B 
CONECT      PB     4 N3B  O1B  O2B  O3A 
CONECT      O1B    2 PB   H1B 
CONECT      O2B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O4A 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    2 PA   H2A 
CONECT      O4A    1 PA  
xxCONECT      H1G    1 O1G 
xxCONECT      H2G    1 O2G 
CONECT      H3B    1 N3B 
xxCONECT      H1B    1 O1B 
xxCONECT      H1A    1 O1A 
xxCONECT      H2A    1 O2A 
END
HET    PPK             19
HETNAM     PPK (DIPHOSPHONO)AMINOPHOSPHONIC ACID
FORMUL      PPK    H6 N1 O9 P3

RESIDUE   PPL     33
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     4 N1   C3   C    H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C      3 C2   O    N   
CONECT      O      1 C   
CONECT      N      3 C    C1'  HN  
CONECT      C1'    4 N    C2'  C3'  C4' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT      C3'    4 C1' 1H3' 2H3' 3H3' 
CONECT      C4'    4 C1' 1H4' 2H4' 3H4' 
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN     1 N   
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     3H4'    1 C4' 
END
HET    PPL             33
HETNAM     PPL PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE
FORMUL      PPL    C10 H20 N2 O1

RESIDUE   PPM      9
CONECT      CM     3 P   1HM  2HM  
CONECT      P      4 CM   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PPM              9
HETNAM     PPM PHOSPHONOMETHYL GROUP
FORMUL      PPM    C1 H4 O3 P1

RESIDUE   PPN     25
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
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  N1  
CONECT      N1     3 CZ   O1   O2  
CONECT      O1     1 N1  
CONECT      O2     1 N1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
END
HET    PPN             25
HETNAM     PPN PARA-NITROPHENYLALANINE
FORMUL      PPN    C9 H10 N2 O4

RESIDUE   PPO     14
CONECT      O6     2 C6   HO6 
CONECT      C6     3 O6   C5   N1  
CONECT      C5     3 C6   N7   C4  
CONECT      N7     2 C5   N8  
CONECT      N8     2 N7   C9  
CONECT      C9     4 N8   C4  1HC9 2HC9 
CONECT      C4     3 C5   C9   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   HC2 
CONECT      N1     2 C6   C2  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      HC2    1 C2  
CONECT      HO6    1 O6  
END
HET    PPO             14
HETNAM     PPO 3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL
FORMUL      PPO    C5 H4 N4 O1

RESIDUE   PPP     23
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C1' 1H3  2H3  
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      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
END
HET    PPP             23
HETNAM     PPP 3-PHENYL-1,2-PROPANDIOL
FORMUL      PPP    C9 H12 O2

RESIDUE   PPQ     23
CONECT      NP     3 CAP 1HNP 2HNP 
CONECT      CAP    4 NP   CBP  CP   HAP 
CONECT      CBP    4 CAP  CGP 1HBP 2HBP 
CONECT      CGP    4 CBP  PDP 1HGP 2HGP 
CONECT      PDP    4 CGP  CEP  OEA  OEB 
CONECT      CEP    4 PDP 1HEP 2HEP 3HEP 
CONECT      OEA    1 PDP 
CONECT      OEB    2 PDP  HEB 
CONECT      CP     3 CAP  OP   OTP 
CONECT      OP     1 CP  
CONECT      OTP    2 CP   HTP 
xxCONECT      HTP    1 OTP 
CONECT     1HNP    1 NP  
CONECT     2HNP    1 NP  
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     1HGP    1 CGP 
CONECT     2HGP    1 CGP 
xxCONECT      HEB    1 OEB 
CONECT     1HEP    1 CEP 
CONECT     2HEP    1 CEP 
CONECT     3HEP    1 CEP 
CONECT      HAP    1 CAP 
END
HET    PPQ             23
HETSYN     PPQ 2-AMINO-4-(HYDROXYMETHYL-PHOSPHINYL)BUTANOIC ACID
HETNAM     PPQ PHOSPHINOTHRICIN
FORMUL      PPQ    C5 H12 N1 O4 P1

RESIDUE   PPR     15
CONECT      C1     3 O1   O2'  C2  
CONECT      O1     1 C1  
CONECT      O2'    2 C1  OH2' 
CONECT      C2     3 C1   C3   O2  
CONECT      C3     4 C2   P   1H3  2H3  
CONECT      O2     1 C2  
CONECT      P      4 C3   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     OH2'    1 O2' 
END
HET    PPR             15
HETNAM     PPR PHOSPHONOPYRUVATE
FORMUL      PPR    C3 H5 O6 P1

RESIDUE   PPS     46
CONECT      S2     4 OS1  OS2  OS3  O6P 
CONECT      OS1    2 S2   HO1 
CONECT      OS2    1 S2  
CONECT      OS3    1 S2  
CONECT      O6P    2 S2   P2  
CONECT      P2     4 O6P  O4P  O5P  O5* 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  PHO5 
CONECT      O5*    2 P2   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
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*  P1  
CONECT      P1     4 O3*  O1P  O2P  O3P 
CONECT      O1P    2 P1  PHO1 
CONECT      O2P    2 P1  PHO2 
CONECT      O3P    1 P1  
CONECT      HO1    1 OS1 
xxCONECT     PHO5    1 O5P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H3*    1 C3* 
xxCONECT     PHO1    1 O1P 
xxCONECT     PHO2    1 O2P 
CONECT      H2     1 C2  
END
HET    PPS             46
HETNAM     PPS 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE
FORMUL      PPS    C10 H15 N5 O13 P2 S1

RESIDUE   PPT     24
CONECT      CA     4 C    CB  1HA  2HA  
CONECT      C      3 CA   OT1  OT2 
CONECT      OT1    1 C   
CONECT      OT2    2 C    HO2 
CONECT      CB     4 CA   CG  1HB  2HB  
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     4 CZ  1HH  2HH  3HH  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
xxCONECT      HO2    1 OT2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
END
HET    PPT             24
HETNAM     PPT 3-(P-TOLYL)PROPIONIC ACID
FORMUL      PPT    C10 H12 O2

RESIDUE   PPU     68
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    N3* 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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  OC  
CONECT      OC     2 CZ   CM  
CONECT      CM     4 OC  1HM  2HM  3HM  
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  N3*  C2*  H3* 
CONECT      N3*    3 C    C3* 3HN* 
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   C9   C10 
CONECT      C9     4 N6  1H9  2H9  3H9  
CONECT      C10    4 N6  1H10 2H10 3H10 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C2   C4  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     3HN*    1 N3* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PPU             68
HETNAM     PPU PUROMYCIN-5'-MONOPHOSPHATE
FORMUL      PPU    C22 H30 N7 O8 P1

RESIDUE   PPV     13
CONECT      O11    2 P1   H11 
CONECT      P1     4 O11  O21  O31  OPP 
CONECT      O21    2 P1   H21 
CONECT      O31    1 P1  
CONECT      OPP    2 P1   P2  
CONECT      P2     4 OPP  O12  O22  O32 
CONECT      O12    2 P2   H12 
CONECT      O22    1 P2  
CONECT      O32    2 P2   H32 
xxCONECT      H11    1 O11 
xxCONECT      H21    1 O21 
xxCONECT      H12    1 O12 
xxCONECT      H32    1 O32 
END
HET    PPV             13
HETNAM     PPV PYROPHOSPHATE
FORMUL      PPV    H4 O7 P2

RESIDUE   PPW     37
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N9     3 C1*  N8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   HN1  C6  
CONECT      C6     3 N1   C5   O6  
CONECT      O6     1 C6  
CONECT      C5     3 C4   C6   C7  
CONECT      N8     2 N9   C7  
CONECT      C7     3 C5   N8   H7  
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H7     1 C7  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    PPW             37
HETNAM     PPW 7-DEAZA-8-AZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      PPW    C10 H14 N5 O7 P1

RESIDUE   PPX     55
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3   C10  H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C5   C6  
CONECT      C5     3 C4   C7   H5  
CONECT      C6     3 C4   C8   H6  
CONECT      C7     3 C5   C9   H7  
CONECT      C8     3 C6   C9   H8  
CONECT      C9     3 C7   C8   H9  
CONECT      C10    3 C2   O11  N12 
CONECT      O11    1 C10 
CONECT      N12    3 C10  C13  C14 
CONECT      C13    4 N12  C16 1H13 2H13 
CONECT      C14    4 N12  C15  C17  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C13  C15 1H16 2H16 
CONECT      C17    3 C14  O18  N19 
CONECT      O18    1 C17 
CONECT      N19    3 C17  C20  H19 
CONECT      C20    4 N19  C30 1H20 2H20 
CONECT      C30    4 C20  N27 1H30 2H30 
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     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H19    1 N19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H27    1 N27 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
END
HET    PPX             55
HETNAM     PPX [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-
HETNAM   2 PPX ETHYL]-AMINE
FORMUL      PPX    C21 H27 N5 O2

RESIDUE   PPY     20
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     3 C1   C3   O3  
CONECT      O3     1 C2  
CONECT      C3     4 C2   C1' 1H3  2H3  
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' 
xxCONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    PPY             20
HETNAM     PPY 3-PHENYLPYRUVIC ACID
FORMUL      PPY    C9 H8 O3

RESIDUE   PPZ     28
CONECT      C4     3 C5   N9   N3  
CONECT      C5     3 C4   N7   C6  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   C13  N9  
CONECT      C13    3 C8   C12  H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C12  C10  H11 
CONECT      C10    3 C11  N9   H10 
CONECT      N9     3 C4   C8   C10 
CONECT      C6     3 C5   N6   N1  
CONECT      N6     3 C6   C61  H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C4   C2  
CONECT      C61    4 N6   C7  1H6  2H6  
CONECT      C7     4 C61  O8  1H7  2H7  
CONECT      O8     2 C7   H8  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H6     1 N6  
CONECT      H2     1 C2  
CONECT     1H6     1 C61 
CONECT     2H6     1 C61 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 O8  
END
HET    PPZ             28
HETNAM     PPZ 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL
FORMUL      PPZ    C11 H11 N5 O1

RESIDUE   PQ0     18
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   N3   N2  
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   C10  C8  
CONECT      C10    2 C7   N11 
CONECT      N11    1 C10 
CONECT      C8     3 C7   N9   H8  
CONECT      N9     3 C4   C8   HN9 
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN9    1 N9  
CONECT      H8     1 C8  
END
HET    PQ0             18
HETSYN     PQ0 7-DEAZA-7-CYANO-GUANINE
HETNAM     PQ0 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-
HETNAM   2 PQ0 5-CARBONITRILE
FORMUL      PQ0    C7 H5 N5 O1

RESIDUE   PQ1     44
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O3P    2 P   3HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  H4*  O4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   HN1  C6  
CONECT      C6     3 N1   C5   O6  
CONECT      O6     1 C6  
CONECT      C5     3 C4   C6   C7  
CONECT      C7     3 C5   C8   C10 
CONECT      C8     3 N9   C7   H8  
CONECT      C10    4 C7  1H10 2H10  N11 
CONECT      N11    3 C10 1H11 2H11 
CONECT      C2*    4 C1*  O2*  H1   C3* 
CONECT      O2*    2 C2*  H2* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      O1P    1 P   
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PQ1             44
HETNAM     PQ1 PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO-
HETNAM   2 PQ1 3,5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4-
HETNAM   3 PQ1 DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
FORMUL      PQ1    C12 H18 N5 O8 P1

RESIDUE   PQ9    109
CONECT      C1     3 C10  C2   O1  
CONECT      O1     1 C1  
CONECT      C2     3 C1   C11  C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C9     4 C10 1H9  2H9  3H9  
CONECT      C10    3 C1   C5   C9  
CONECT      C11    4 C2   C12 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C15  C14 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C20  C19 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C25  C24 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C30  C29 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  C35  C34 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C35    4 C33  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    3 C37  C40  C39 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C40    4 C38  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    3 C41  C43  H42 
CONECT      C43    3 C42  C44  C45 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      C45    4 C43 1H45 2H45 3H45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    PQ9            109
HETNAM     PQ9 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-
HETNAM   2 PQ9 HEPTAMETHYLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-
HETNAM   3 PQ9 DIMETHYLBENZO-1,4-QUINONE
FORMUL      PQ9    C43 H64 O2

RESIDUE   PQA     49
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     3 N1   C3   N6  
CONECT      C3     3 C2   C4   C14 
CONECT      C4     3 C3   N5   H4  
CONECT      N5     2 C4   N6  
CONECT      N6     3 C2   N5   C7  
CONECT      C7     3 N6   C13  C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C12  F11 
CONECT      F11    1 C10 
CONECT      C12    3 C10  C13  H12 
CONECT      C13    3 C7   C12  H13 
CONECT      C14    3 C3   O15  C16 
CONECT      O15    1 C14 
CONECT      C16    3 C14  C28  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C28  O21 
CONECT      O21    2 C20  C22 
CONECT      C22    4 O21  C27  C23  H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      N25    3 C24  C26  H25 
CONECT      C26    4 N25  C27 1H26 2H26 
CONECT      C27    4 C22  C26 1H27 2H27 
CONECT      C28    3 C16  C20  H28 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H28    1 C28 
CONECT      H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H25    1 N25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
END
HET    PQA             49
HETNAM     PQA [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-
HETNAM   2 PQA (PIPERIDIN-4-YLOXY)PHENYL]METHANONE
FORMUL      PQA    C21 H21 N4 O2 F1

RESIDUE   PQB     45
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     3 N1   C3   N6  
CONECT      C3     3 C2   C14  C4  
CONECT      C4     3 C3   N5   H4  
CONECT      N5     2 C4   N6  
CONECT      N6     3 C2   N5   C7  
CONECT      C7     3 N6   C13  C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C12  F11 
CONECT      F11    1 C10 
CONECT      C12    3 C10  C13  H12 
CONECT      C13    3 C7   C12  H13 
CONECT      C14    3 C3   C16  O15 
CONECT      O15    1 C14 
CONECT      C16    3 C14  C28  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  O21  C28 
CONECT      O21    2 C20  C22 
CONECT      C22    4 O21  C23 1H22 2H22 
CONECT      C23    4 C22  C26  O25  H23 
CONECT      O25    2 C23  H25 
CONECT      C26    4 C23  O27 1H26 2H26 
CONECT      O27    2 C26  H27 
CONECT      C28    3 C16  C20  H28 
CONECT      H27    1 O27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H23    1 C23 
CONECT      H25    1 O25 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H28    1 C28 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
END
HET    PQB             45
HETNAM     PQB [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-
HETNAM   2 PQB 2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
FORMUL      PQB    C19 H18 N3 O4 F1

RESIDUE   PQE     97
CONECT      O47    2 C68 HO47 
CONECT      C68    4 O47  C52 1H68 2H68 
CONECT      C52    4 C68  O70 1H52 2H52 
CONECT      O70    2 C52  C55 
CONECT      C55    4 O70  C58 1H55 2H55 
CONECT      C58    4 C55  O71 1H58 2H58 
CONECT      O71    2 C58  C61 
CONECT      C61    4 O71  C62 1H61 2H61 
CONECT      C62    4 C61  C63 1H62 2H62 
CONECT      C63    4 C62  C66 1H63 2H63 
CONECT      C66    4 C63  C67 1H66 2H66 
CONECT      C67    4 C66  O72 1H67 2H67 
CONECT      O72    2 C67  C65 
CONECT      C65    4 O72  C64 1H65 2H65 
CONECT      C64    4 C65  O73 1H64 2H64 
CONECT      O73    2 C64  C60 
CONECT      C60    4 O73  C59 1H60 2H60 
CONECT      C59    4 C60  O74 1H59 2H59 
CONECT      O74    2 C59  C57 
CONECT      C57    4 O74  C56 1H57 2H57 
CONECT      C56    4 C57  O75 1H56 2H56 
CONECT      O75    2 C56  C54 
CONECT      C54    4 O75  C53 1H54 2H54 
CONECT      C53    4 C54  O76 1H53 2H53 
CONECT      O76    2 C53  C51 
CONECT      C51    4 O76  C50 1H51 2H51 
CONECT      C50    4 C51  C49 1H50 2H50 
CONECT      C49    4 C50  C48 1H49 2H49 
CONECT      C48    4 C49  C47 1H48 2H48 
CONECT      C47    4 C48  C46 1H47 2H47 
CONECT      C46    4 C47  C45 1H46 2H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    4 C41 1H40 2H40 3H40 
CONECT     HO47    1 O47 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
END
HET    PQE             97
HETSYN     PQE ANAPOE-C12E8
HETNAM     PQE 3,6,12,15,18,21,24-HEPTAOXAHEXATRIACONTAN-1-OL
FORMUL      PQE    C29 H60 O8

RESIDUE   PQN     79
CONECT      C1     3 O1   C2   C10 
CONECT      O1     1 C1  
CONECT      C2     3 C1   C2M  C3  
CONECT      C2M    4 C2  1H2M 2H2M 3H2M 
CONECT      C3     3 C2   C4   C11 
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 C3   C12 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  C15 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  C25  H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29  C30  H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30 3H30 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    PQN             79
HETSYN     PQN VITAMIN K1; 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE
HETNAM     PQN PHYLLOQUINONE
FORMUL      PQN    C31 H46 O2

RESIDUE   PQQ     30
CONECT      N1     3 C1A  C2   HN1 
CONECT      C2     3 N1   C3   C2X 
CONECT      C2X    3 C2   O2A  O2B 
CONECT      O2A    1 C2X 
CONECT      O2B    2 C2X 2HOB 
CONECT      C3     3 C2   C3A  H3  
CONECT      C3A    3 C3   C1A  C4  
CONECT      C1A    3 N1   C3A  C9A 
CONECT      C4     3 C3A  C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6A  O5  
CONECT      O5     1 C5  
CONECT      C6A    3 C5   N6   C9A 
CONECT      N6     2 C6A  C7  
CONECT      C7     3 N6   C8   C7X 
CONECT      C7X    3 C7   O7A  O7B 
CONECT      O7A    1 C7X 
CONECT      O7B    2 C7X 7HOB 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C9A  C9X 
CONECT      C9X    3 C9   O9A  O9B 
CONECT      O9A    1 C9X 
CONECT      O9B    2 C9X 9HOB 
CONECT      C9A    3 C1A  C6A  C9  
CONECT      HN1    1 N1  
CONECT     2HOB    1 O2B 
CONECT      H3     1 C3  
CONECT     7HOB    1 O7B 
CONECT      H8     1 C8  
CONECT     9HOB    1 O9B 
END
HET    PQQ             30
HETNAM     PQQ PYRROLOQUINOLINE QUINONE
FORMUL      PQQ    C14 H6 N2 O8

RESIDUE   PR       1
CONECT     PR      0
END
HET    PR               1
HETNAM     PR  PRASEODYMIUM ION
FORMUL      PR     PR1 3+

RESIDUE   PR0     27
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      4 CA   OR   CM   HC  
CONECT      OR     2 C    HOR 
CONECT      CB     4 CA   CG  1HB  2HB  
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    HM1  HM2  HM3 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HC     1 C   
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      HM3    1 CM  
CONECT      HOR    1 OR  
END
HET    PR0             27
HETNAM     PR0 3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL
FORMUL      PR0    C10 H15 N1 O1

RESIDUE   PR1     49
CONECT      C1     3 C2   C6  1H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4   O44 
CONECT      C4     3 C3   C5   C13 
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5   C10 
CONECT      C10    3 C6   N11  N12 
CONECT      N11    2 C10 1H11 
CONECT      N12    3 C10 1H12 2H12 
CONECT      C13    4 C4   N28 1H13 2H13 
CONECT      O44    2 C3  1H44 
CONECT      C16    3 C17  C21  S27 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  N20 1H19 
CONECT      N20    2 C19  C21 
CONECT      C21    3 C16  N20  C25 
CONECT      C25    3 C21  C26 1H25 
CONECT      C26    3 C25  S27  S38 
CONECT      S27    2 C16  C26 
CONECT      N28    3 C13  C29  C32 
CONECT      C29    3 N28  C30  O41 
CONECT      C30    4 C29  C31  N37 1H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 N28  C31 1H32 2H32 
CONECT      N37    3 C30  S38 1H37 
CONECT      S38    4 C26  N37  O39  O40 
CONECT      O39    1 S38 
CONECT      O40    1 S38 
CONECT      O41    1 C29 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H25    1 C25 
CONECT     1H37    1 N37 
CONECT     1H30    1 C30 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H31    1 C31 
CONECT     2H32    1 C32 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H5     1 C5  
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H11    1 N11 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H44    1 O44 
END
HET    PR1             49
HETSYN     PR1 RPR131247
HETNAM     PR1 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-
HETNAM   2 PR1 SULFONYLAMINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE
FORMUL      PR1    C19 H19 N5 O4 S2

RESIDUE   PR2     46
CONECT      C16    3 C17  C21  S27 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  N20 1H19 
CONECT      N20    2 C19  C21 
CONECT      C21    3 C16  N20  C25 
CONECT      C25    3 C21  C26 1H25 
CONECT      C26    3 C25  S27  S38 
CONECT      S27    2 C16  C26 
CONECT      N28    3 C29  C32  C1  
CONECT      C29    3 N28  C30  O41 
CONECT      C30    4 C29  C31  N37 1H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 N28  C31 1H32 2H32 
CONECT      N37    3 C30  S38 1H37 
CONECT      S38    4 C26  N37  O39  O40 
CONECT      O39    1 S38 
CONECT      O40    1 S38 
CONECT      O41    1 C29 
CONECT      C1     4 N28  C28 1H1  2H1  
CONECT      C5     3 C2   C6   N29 
CONECT      C2     3 C5   C3   C27 
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   N5  1H4  
CONECT      N5     2 C4   C6  
CONECT      C6     3 C5   N5  1H6  
CONECT      C27    3 C2   C28 1H27 
CONECT      C28    3 C1   C27  N29 
CONECT      N29    3 C5   C28  H29 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H25    1 C25 
CONECT     1H37    1 N37 
CONECT     1H30    1 C30 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H31    1 C31 
CONECT     2H32    1 C32 
CONECT      H29    1 N29 
CONECT     1H6     1 C6  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H27    1 C27 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    PR2             46
HETSYN     PR2 RPR208707
HETNAM     PR2 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-
HETNAM   2 PR2 PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-
HETNAM   3 PR2 AMIDE
FORMUL      PR2    C19 H17 N5 O3 S2

RESIDUE   PR3     23
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    H   
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   CE  
CONECT      CE     4 SD   CZ  1HE  2HE  
CONECT      CZ     4 CE   CH  1HZ  2HZ  
CONECT      CH     4 CZ  1HH  2HH  3HH  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      H      1 C   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
END
HET    PR3             23
HETNAM     PR3 S,S-PROPYLTHIOCYSTEINE
FORMUL      PR3    C6 H13 N1 O1 S2

RESIDUE   PR5     35
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 C5   N1   H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H3  
CONECT      N3     2 C4   C2  
CONECT      O3P    2 P   3HOP 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H8     1 C8  
CONECT      H3     1 C2  
CONECT      H6     1 C6  
END
HET    PR5             35
HETNAM     PR5 PURINE RIBOSIDE-5'-MONOPHOSPHATE
FORMUL      PR5    C10 H13 N4 O7 P1

RESIDUE   PRA     24
CONECT      C1     4 C2   N   1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C1' 1H3  2H3  
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      N      4 C1  1HN  2HN  3HN  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
END
HET    PRA             24
HETNAM     PRA 3-PHENYLPROPYLAMINE
FORMUL      PRA    C9 H14 N1 1+

RESIDUE   PRB     59
CONECT      C1     3 C2   C10  H1  
CONECT      C2     3 C1   C3   C19 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     1 C3  
CONECT      C4     4 C3   C5   C10  O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     3 C5   C7   C20 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     4 C7   C9   C14  H8  
CONECT      C9     4 C8   C10  C11  O9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C1   C4   C9   H10 
CONECT      C11    4 C9   C12  C18  H11 
CONECT      C12    4 C11  C13  O12  H12 
CONECT      O12    2 C12 2HO1 
CONECT      C13    4 C12  C14  C15  OA1 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C13  C14  C16  C17 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C18    4 C11 1H18 2H18 3H18 
CONECT      C19    4 C2  1H19 2H19 3H19 
CONECT      C20    4 C6   O20 1H20 2H20 
CONECT      O20    2 C20 0HO2 
CONECT      OA1    2 C13  CA1 
CONECT      CA1    3 OA1  OA2  CA2 
CONECT      OA2    1 CA1 
CONECT      CA2    4 CA1 1HA2 2HA2 3HA2 
CONECT      H1     1 C1  
CONECT      HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     2HO1    1 O12 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     0HO2    1 O20 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     3HA2    1 CA2 
END
HET    PRB             59
HETNAM     PRB 13-ACETYLPHORBOL
FORMUL      PRB    C22 H30 O7

RESIDUE   PRC     47
CONECT      C1     3 C2   C6   HC1 
CONECT      C2     3 C1   N3   HC2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   HC4 
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C1   C5   HC6 
CONECT      C7     3 C5   N8   C12 
CONECT      N8     2 C7   C9  
CONECT      C9     3 N8   N10  N13 
CONECT      N10    2 C9   C11 
CONECT      C11    3 N10  C12 CH11 
CONECT      C12    3 C7   C11 CH12 
CONECT      N13    3 C9   C14 NH13 
CONECT      C14    3 N13  C15  C19 
CONECT      C15    3 C14  C16 CH15 
CONECT      C16    3 C15  C17  N21 
CONECT      C17    3 C16  C18 CH17 
CONECT      C18    3 C17  C19 CH18 
CONECT      C19    3 C14  C18  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      N21    3 C16  C22 NH21 
CONECT      C22    3 N21  C23  O29 
CONECT      C23    3 C22  C25  C29 
CONECT      C25    3 C23  C26 CH25 
CONECT      C26    3 C25  C27 CH26 
CONECT      C27    3 C26  N28 CH27 
CONECT      N28    2 C27  C29 
CONECT      C29    3 C23  N28 CH29 
CONECT      O29    1 C22 
CONECT     CH29    1 C29 
CONECT     CH27    1 C27 
CONECT     CH26    1 C26 
CONECT     CH25    1 C25 
CONECT     NH21    1 N21 
CONECT     CH15    1 C15 
CONECT     CH17    1 C17 
CONECT     CH18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     NH13    1 N13 
CONECT     CH11    1 C11 
CONECT     CH12    1 C12 
CONECT      HC6    1 C6  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC4    1 C4  
END
HET    PRC             47
HETNAM     PRC N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]
HETNAM   2 PRC PHENYL]-3-PYRIDINECARBOXAMIDE
FORMUL      PRC    C22 H18 N6 O1

RESIDUE   PRD     45
CONECT      C4A    3 C8A  C5*  C4* 
CONECT      C8A    3 C4A  N1*  N8* 
CONECT      N1*    2 C8A  C2* 
CONECT      N8*    2 C8A  C7* 
CONECT      C7*    3 N8*  C6*  H7* 
CONECT      C6*    3 C7*  N6*  C5* 
CONECT      N6*    3 C6*  C61  C7' 
CONECT      C61    4 N6* 1HC6 2HC6 3HC6 
CONECT      C5*    3 C4A  C6*  H5* 
CONECT      C4*    3 C4A  N4*  N3* 
CONECT      N4*    3 C4* 1HN4 2HN4 
CONECT      N3*    2 C4*  C2* 
CONECT      C2*    3 N1*  N3*  N2* 
CONECT      N2*    3 C2* 1HN2 2HN2 
CONECT      C7'    4 N6*  C1' 1HC7 2HC7 
CONECT      C1'    3 C7'  C2'  C6' 
CONECT      C2'    3 C1'  C3'  O2' 
CONECT      C3'    3 C2'  C4' HC3' 
CONECT      C4'    3 C3'  C5' HC4' 
CONECT      C5'    3 C4'  C6'  O5' 
CONECT      C6'    3 C1'  C5' HC6' 
CONECT      O2'    2 C2'  C21 
CONECT      C21    4 O2' 1HC2 2HC2 3HC2 
CONECT      O5'    2 C5'  C51 
CONECT      C51    4 O5' 1HC5 2HC5 3HC5 
CONECT     1HN2    1 N2* 
CONECT     2HN2    1 N2* 
CONECT     1HN4    1 N4* 
CONECT     2HN4    1 N4* 
CONECT      H7*    1 C7* 
CONECT     1HC6    1 C61 
CONECT     2HC6    1 C61 
CONECT     3HC6    1 C61 
CONECT      H5*    1 C5* 
CONECT     1HC7    1 C7' 
CONECT     2HC7    1 C7' 
CONECT     HC6'    1 C6' 
CONECT     1HC2    1 C21 
CONECT     2HC2    1 C21 
CONECT     3HC2    1 C21 
CONECT     HC3'    1 C3' 
CONECT     HC4'    1 C4' 
CONECT     1HC5    1 C51 
CONECT     2HC5    1 C51 
CONECT     3HC5    1 C51 
END
HET    PRD             45
HETNAM     PRD N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]
HETNAM   2 PRD PYRIMIDINE-2,4,6-TRIAMINE
FORMUL      PRD    C17 H20 N6 O2

RESIDUE   PRE     26
CONECT      C1     4 C2   C6   C7   C8  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C1  1O7  2O7  
CONECT     1O7     1 C7  
CONECT     2O7     2 C7  2HO7 
CONECT      C8     4 C1   C1' 1H8  2H8  
CONECT      C1'    3 C8   C2'  O1' 
CONECT      O1'    1 C1' 
CONECT      C2'    3 C1' 1O2' 2O2' 
CONECT     1O2'    1 C2' 
CONECT     2O2'    2 C2' 'HO2 
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     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     2HO7    12O7  
CONECT     'HO2    12O2' 
END
HET    PRE             26
HETNAM     PRE PREPHENIC ACID
FORMUL      PRE    C10 H10 O6

RESIDUE   PRF     22
CONECT      N1     3 C2   C6  1H9  
CONECT      C2     3 N1   N3   N2  
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   C10  C8  
CONECT      C10    4 C7   N11 1H10 2H10 
CONECT      N11    3 C10 1H11 2H11 
CONECT      C8     3 C7   N9  1H8  
CONECT      N9     3 C4   C8  1HN9 
CONECT      N2     3 C2  1HN2 2HN2 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H9     1 N1  
CONECT     1H8     1 C8  
CONECT     1HN9    1 N9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
END
HET    PRF             22
HETNAM     PRF 7-DEAZA-7-AMINOMETHYL-GUANINE
FORMUL      PRF    C7 H9 N5 O1

RESIDUE   PRH     34
CONECT      N1     3 C2   C6   HN1 
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     4 N1   C5   O6   H6  
CONECT      O6     2 C6   HO6 
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     3 N7   N9   H8  
CONECT      N9     3 C4   C8   C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* *HO2 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      HO6    1 O6  
CONECT      HN7    1 N7  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
END
HET    PRH             34
HETNAM     PRH 6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOSIDE
FORMUL      PRH    C10 H15 N4 O5 1+

RESIDUE   PRI     16
CONECT      CB     4 CG   CA  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      C      3 OT1  CA  THO' 
CONECT      OT1    1 C   
CONECT      N      3 CD   CA   HN  
CONECT      CD     4 CG   N   1HCD 2HCD 
CONECT      CA     4 CB   C    N   AHC  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     AHC     1 CA  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT      HN     1 N   
CONECT     THO'    1 C   
END
HET    PRI             16
HETSYN     PRI PROLINOL
HETNAM     PRI PYRROLIDINE-2-CARBALDEHYDE
FORMUL      PRI    C5 H9 N1 O1

RESIDUE   PRL     27
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    2 C11  C14 
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  1HNF 2HNF 
CONECT      N16    3 C6  1HNG 2HNG 
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     1HNF    1 N15 
CONECT     2HNF    1 N15 
CONECT     1HNG    1 N16 
CONECT     2HNG    1 N16 
END
HET    PRL             27
HETNAM     PRL PROFLAVIN
FORMUL      PRL    C13 H11 N3

RESIDUE   PRM     65
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 C22  C24  C41 
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 1H36 2H36 
CONECT      N37    3 C27 1H37 2H37 
CONECT      C41    4 N23  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  N44 1H43 2H43 
CONECT      N44    4 C43  C44  C46  C47 
CONECT      C44    4 N44  C45 1H44 2H44 
CONECT      C45    4 C44 1H45 2H45 3H45 
CONECT      C46    4 N44 1H46 2H46 3H46 
CONECT      C47    4 N44  C48 1H47 2H47 
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H26    1 C26 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H16    1 C16 
CONECT      H21    1 C21 
CONECT      H19    1 C19 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
CONECT     1H36    1 N36 
CONECT     2H36    1 N36 
END
HET    PRM             65
HETSYN     PRM PROPIDIUM
HETNAM     PRM 3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-
HETNAM   2 PRM PHENYLPHENANTHRIDINIUM
FORMUL      PRM    C27 H34 N4 2+

RESIDUE   PRN     34
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   H6  
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* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* HO3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO3*    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PRN             34
HETNAM     PRN PURINE 2'-DEOXYRIBO-5'-MONOPHOSPHATE
FORMUL      PRN    C10 H13 N4 O6 P1

RESIDUE   PRO     18
CONECT      N      4 CA   CD   HT1  HT2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      OXT    2 C    HXT 
CONECT      HT1    1 N   
CONECT      HT2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
xxCONECT      HXT    1 OXT 
END
HET    PRO             18
HETNAM     PRO PROLINE
FORMUL      PRO    C5 H10 N1 O2

RESIDUE   PRP     35
CONECT      C1     4 C2   O1   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  1H5  2H5  
CONECT      O1     2 C1   PA  
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C1   C4  
CONECT      O5     2 C5   P   
CONECT      P      4 O5   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      PA     4 O1   O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
END
HET    PRP             35
HETNAM     PRP ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID
FORMUL      PRP    C5 H13 O14 P3

RESIDUE   PRR     26
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    C5   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      N1     3 C2   C9   C10 
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C8   H4  
CONECT      C5     4 CA   C8  1H5  2H5  
CONECT      C8     3 C4   C5   C9  
CONECT      C9     3 N1   C8   H9  
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
xxCONECT      HXT    1 OXT 
END
HET    PRR             26
HETNAM     PRR 3-(METHYL-PYRIDINIUM)ALANINE
FORMUL      PRR    C9 H13 N2 O2 1+

RESIDUE   PRS     15
CONECT      N      3 CD   CA   HN  
CONECT      CD     4 N    SG  1HD  2HD  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CD   CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    PRS             15
HETNAM     PRS THIOPROLINE
FORMUL      PRS    C4 H7 N1 O2 S1

RESIDUE   PRT     63
CONECT      O1G    1 PG  
CONECT      PG     4 O1G  O3B  O2G  O3G 
CONECT      O2G    1 PG  
CONECT      O3G    1 PG  
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O3A  O1B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O5*  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  H3*  O3*  C2* 
CONECT      O3*    2 C3*  H4  
CONECT      C2*    4 C3*  C1*  H2*  O2* 
CONECT      O2*    2 C2*  H5  
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   N7   H8  
CONECT      C4     3 N9   N3   C5  
CONECT      C5     3 C4   N7   C6  
CONECT      N7     2 C8   C5  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     2 C6   HN6 
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   H3  
CONECT      N1     3 C6   C2   C11 
CONECT      C11    4 N1   O14  C12  H11 
CONECT      C12    4 C11  O12  H1   C13 
CONECT      O12    2 C12  H12 
CONECT      C13    4 C12  H13  O13  C14 
CONECT      O13    2 C13  H2  
CONECT      O14    2 C11  C14 
CONECT      C14    4 C13  O14  H14  C15 
CONECT      C15    4 C14 1H15 2H15  O15 
CONECT      O15    2 C15  P   
CONECT      P      4 O15  O3P  O1P  O2P 
CONECT      O3P    1 P   
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      H12    1 O12 
CONECT      H1     1 C12 
CONECT      H13    1 C13 
CONECT      H2     1 O13 
CONECT      H14    1 C14 
CONECT      H11    1 C11 
CONECT      H3     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H3*    1 C3* 
CONECT      H4     1 O3* 
CONECT      H2*    1 C2* 
CONECT      H5     1 O2* 
CONECT      HN6    1 N6  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    PRT             63
HETNAM     PRT PHOSPHORIBOSYL ATP
FORMUL      PRT    C15 H19 N5 O20 P4

RESIDUE   PRX     46
CONECT      O2*    2 H2*  C2* 
CONECT      C2*    4 O2*  H1   C1*  C3* 
CONECT      C1*    4 C2*  H1*  O4*  N9  
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 O4*  H4*  C5*  C3* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
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    C1P 
CONECT      C1P    4 O3P 1H1P 2H1P  C2P 
CONECT      C2P    4 C1P 1H2P 2H2P  C3P 
CONECT      C3P    4 C2P 1H3P 2H3P 3H3P 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
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   H3   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2P    1 O2P 
CONECT     1H1P    1 C1P 
CONECT     2H1P    1 C1P 
CONECT     1H2P    1 C2P 
CONECT     2H2P    1 C2P 
CONECT     1H3P    1 C3P 
CONECT     2H3P    1 C3P 
CONECT     3H3P    1 C3P 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT      H3     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    PRX             46
HETSYN     PRX ADENOSINE-5'-PROPYLPHOSPHATE
HETNAM     PRX ADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER
FORMUL      PRX    C13 H20 N5 O7 P1

RESIDUE   PRY     23
CONECT      C1     3 C2   C3   C4  
CONECT      C2     3 C1   C5   N6  
CONECT      C3     3 C1   C7   HC3 
CONECT      C4     4 C1   C9  1HC4 2HC4 
CONECT      C5     3 C2   C8   HC5 
CONECT      N6     3 C2  1HN6 2HN6 
CONECT      C7     3 C3   C8   HC7 
CONECT      C8     3 C5   C7   HC8 
CONECT      C9     4 C4   C10 1HC9 2HC9 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      HC5    1 C5  
CONECT      HC8    1 C8  
CONECT      HC7    1 C7  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    PRY             23
HETNAM     PRY 2-PROPYL-ANILINE
FORMUL      PRY    C9 H13 N1

RESIDUE   PRZ     26
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   C21 
CONECT      C3     3 C2   N4   O31 
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C21    4 C2   C22 2H21 1H21 
CONECT      C22    4 C21  C23  C24  H22 
CONECT      C23    4 C22 3H23 2H23 1H23 
CONECT      C24    4 C22 3H24 2H24 1H24 
CONECT      O31    2 C3   C31 
CONECT      C31    4 O31 3H31 2H31 1H31 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     2H21    1 C21 
CONECT     1H21    1 C21 
CONECT      H22    1 C22 
CONECT     3H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H23    1 C23 
CONECT     3H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     3H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H31    1 C31 
END
HET    PRZ             26
HETNAM     PRZ 2-ISOBUTYL-3-METHOXYPYRAZINE
FORMUL      PRZ    C9 H14 N2 O1

RESIDUE   PS0     27
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      4 CA   OS   CM   HC  
CONECT      OS     2 C    HOS 
CONECT      CB     4 CA   CG  1HB  2HB  
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    HM1  HM2  HM3 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HC     1 C   
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      HM3    1 CM  
CONECT      HOS    1 OS  
END
HET    PS0             27
HETNAM     PS0 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL
FORMUL      PS0    C10 H15 N1 O1

RESIDUE   PS1     87
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O6  
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3   C2   H1   H2  
CONECT      C2     4 C1   C3   H3   N1  
CONECT      C3     3 C2   O5   O4  
CONECT      O4     1 C3  
CONECT      O5     2 C3   H4  
CONECT      N1     3 C2   H5   H6  
CONECT      O6     2 P1   C4  
CONECT      C4     4 O6   H7   H8   C5  
CONECT      C5     4 C4   H9   O9   C6  
CONECT      C6     4 C5   H10  H11  O7  
CONECT      O7     2 C6   C7  
CONECT      C7     3 O7   O8   C8  
CONECT      O8     1 C7  
CONECT      C8     4 C7   H12  H13  C9  
CONECT      C9     4 C8   H14  H15  C10 
CONECT      C10    4 C9   H16  H17  C11 
CONECT      C11    4 C10  H18  H19  C12 
CONECT      C12    4 C11  H20  H21  C13 
CONECT      C13    4 C12  H22  H23  C14 
CONECT      C14    4 C13  H24  H25  C15 
CONECT      C15    4 C14  H26  H27  C16 
CONECT      C16    4 C15  H28  H29  H30 
CONECT      O9     2 C5   C17 
CONECT      C17    3 O9   O10  C18 
CONECT      O10    1 C17 
CONECT      C18    4 C17  H31  H32  C19 
CONECT      C19    4 C18  H33  H34  C20 
CONECT      C20    4 C19  H35  H36  C21 
CONECT      C21    4 C20  H37  H38  C22 
CONECT      C22    4 C21  H39  H40  C23 
CONECT      C23    4 C22  H41  H42  C24 
CONECT      C24    4 C23  H43  H44  C25 
CONECT      C25    4 C24  H45  H46  C26 
CONECT      C26    4 C25  H47  H48  H49 
xxCONECT      H4     1 O5  
CONECT      H3     1 C2  
CONECT      H5     1 N1  
CONECT      H6     1 N1  
CONECT      H1     1 C1  
CONECT      H2     1 C1  
CONECT      H7     1 C4  
CONECT      H8     1 C4  
CONECT      H9     1 C5  
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 C26 
CONECT      H10    1 C6  
CONECT      H11    1 C6  
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 C16 
END
HET    PS1             87
HETNAM     PS1 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE]
FORMUL      PS1    C26 H49 N1 O10 P1

RESIDUE   PS2    130
CONECT      C48    4 C47 1H48 2H48 3H48 
CONECT      C47    4 C48  C46 1H47 2H47 
CONECT      C46    4 C47  C45 1H46 2H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    4 C41 BR2   C39  H40 
CONECT     BR2     1 C40 
CONECT      C39    4 C40 BR1   C38  H39 
CONECT     BR1     1 C39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    3 C32  O31  O2  
CONECT      O31    1 C31 
CONECT      O2     2 C31  C2  
CONECT      C2     4 O2   C3   C1   H2  
CONECT      C1     4 C2   O3P 1H1  2H1  
CONECT      O3P    2 C1   P   
CONECT      P      4 O3P  O1P  O2P  O4P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O4P    2 P    C4  
CONECT      C4     4 O4P  C5  1H4  2H4  
CONECT      C5     4 C4   N5   C6   H5  
CONECT      C6     3 C5   O7   O6  
CONECT      O7     1 C6  
CONECT      O6     2 C6   HO6 
CONECT      N5     3 C5  1HN5 2HN5 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   C11 
CONECT      C11    3 O3   O11  C12 
CONECT      O11    1 C11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H40    1 C40 
CONECT      H39    1 C39 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     HO2P    1 O2P 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
xxCONECT      HO6    1 O6  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    PS2            130
HETSYN     PS2 DIBROMINATED PHOSPHATIDYLSERINE; 1-PALMITOYL-2-
HETSYN   2 PS2 STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE]
HETSYN   3 PS2 (SODIUM SALT)
HETNAM     PS2 O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-
HETNAM   2 PS2 3-(PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-
HETNAM   3 PS2 SERINE
FORMUL      PS2    C40 H76 N1 O10 BR2 P1

RESIDUE   PS5      5
CONECT      S1     1 S2  
CONECT      S2     2 S1   S3  
CONECT      S3     2 S2   S4  
CONECT      S4     2 S3   S5  
CONECT      S5     1 S4  
END
HET    PS5              5
HETNAM     PS5 PENTASULFIDE-SULFUR
FORMUL      PS5    S5 2-

RESIDUE   PSA     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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      CH     4 CA   OH   CM   HC  
CONECT      OH     2 CH   HH  
CONECT      CM     4 CH   C   1HM  2HM  
CONECT      C      3 CM   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HC     1 CH  
CONECT      HH     1 OH  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
xxCONECT      HXT    1 OXT 
END
HET    PSA             30
HETNAM     PSA 3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ACID
FORMUL      PSA    C11 H15 N1 O3

RESIDUE   PSB     57
CONECT      N1     3 C2  1HN1 2HN1 
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   C17  C13 
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  N20 
CONECT      O19    1 C18 
CONECT      N20    3 C18  H20  C21 
CONECT      C21    4 N20 1H21 2H21  C22 
CONECT      C22    3 C21  C23  C27 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C24  H25  C26 
CONECT      C26    3 C25  H26  C27 
CONECT      C27    3 C22  C26  S28 
CONECT      S28    2 C27  C29 
CONECT      C29    3 S28  C30  C34 
CONECT      C30    3 C29  H30  C31 
CONECT      C31    3 C30  H31  C32 
CONECT      C32    3 C31  H32  C33 
CONECT      C33    3 C32  H33  C34 
CONECT      C34    3 C29  C33  C35 
CONECT      C35    4 C34 1H35 2H35  O36 
CONECT      O36    2 C35  H36 
CONECT      HO5    1 O5  
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H20    1 N20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H36    1 O36 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    PSB             57
HETNAM     PSB 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-
HETNAM   2 PSB 2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-
HETNAM   3 PSB BENZAMIDE
FORMUL      PSB    C25 H21 N7 O3 S1

RESIDUE   PSC    133
CONECT      P      4 O13  O14  O12  O11 
CONECT      N      4 C05  C06  C07  C08 
CONECT      C01    4 C02 1H01 2H01  O03 
CONECT      C02    4 C01  C03  H02  O01 
CONECT      C03    4 C02  O11 1H03 2H03 
CONECT      C04    4 O12 1H04 2H04  C05 
CONECT      C05    4 N    C04 1H05 2H05 
CONECT      C06    4 N   1H06 2H06 3H06 
CONECT      C07    4 N   1H07 2H07 3H07 
CONECT      C08    4 N   1H08 2H08 3H08 
CONECT      O01    2 C02  C1  
CONECT      O02    1 C1  
CONECT      O03    2 C01  C19 
CONECT      O04    1 C19 
CONECT      O11    2 P    C03 
CONECT      O12    2 P    C04 
CONECT      O13    2 P    H13 
CONECT      O14    1 P   
CONECT      C1     3 O01  O02  C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H1   C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    3 O03  O04  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34 3H34 
xxCONECT      H13    1 O13 
CONECT     1H04    1 C04 
CONECT     2H04    1 C04 
CONECT     1H05    1 C05 
CONECT     2H05    1 C05 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     3H06    1 C06 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     3H07    1 C07 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     3H08    1 C08 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT      H02    1 C02 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT      H1     1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H01    1 C01 
CONECT     2H01    1 C01 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    PSC            133
HETSYN     PSC PHOSPHATIDYLCHOLINE, 2-LINOLEOYL-1-PALMITOYL-SN-
HETSYN   2 PSC GYCEROL-3-PHOSPHOCHOLINE
HETNAM     PSC (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-
HETNAM   2 PSC [(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-
HETNAM   3 PSC 17,20-DIEN-1-AMINIUM 4-OXIDE
FORMUL      PSC    C42 H81 N1 O8 P1

RESIDUE   PSD     52
CONECT      CB     4 CG   CA  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      C      3 O    CA   N10 
CONECT      O      1 C   
CONECT      N      3 CD   CA   HN  
CONECT      CD     4 CG   N   1HCD 2HCD 
CONECT      CA     4 CB   C    N   AHC  
CONECT      N10    3 C    P   1HN0 
CONECT      P      4 N10  O1P  O2P  O5' 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3' 4HC' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  N9   C2' 1HC' 
CONECT      N9     3 C1'  C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1  2HC  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   N6   C5  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7  8HC  
CONECT      C2'    4 C1'  O2'  C3' 2HC' 
CONECT      O2'    2 C2' 2HO' 
CONECT      C3'    4 C4'  C2'  O3' 3HC' 
CONECT      O3'    2 C3' 3HO' 
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     AHC     1 CA  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HN0    1 N10 
CONECT      HN     1 N   
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     4HC'    1 C4' 
CONECT     3HC'    1 C3' 
CONECT     1HC'    1 C1' 
CONECT     2HC'    1 C2' 
CONECT     8HC     1 C8  
CONECT     2HC     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     2HO'    1 O2' 
CONECT     3HO'    1 O3' 
xxCONECT     2HOP    1 O2P 
END
HET    PSD             52
HETNAM     PSD 5'-O-[N-(PROLYL)-SULFAMOYL]ADENOSINE
FORMUL      PSD    C15 H22 N7 O7 P1

RESIDUE   PSE     20
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C2     4 N2   C1   C3   H2  
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C3     4 C2   O1P 1H3  2H3  
CONECT      O1P    2 C3   P   
CONECT      O2P    1 P   
CONECT      O3P    2 P    HO3 
CONECT      O4P    2 P    HO4 
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT      HO3    1 O3P 
xxCONECT      HO4    1 O4P 
END
HET    PSE             20
HETNAM     PSE O-PHOSPHOETHANOLAMINE
FORMUL      PSE    C3 H10 N1 O5 P1

RESIDUE   PSF     64
CONECT      O2     2 P    C2  
CONECT      O1     2 P    CB  
CONECT      P      4 O2   O1   O4   O3  
CONECT      O4     1 P   
CONECT      O3     2 P    HO3 
CONECT      C2     4 O2   C3  1H2  2H2  
CONECT      C3     4 C2   O11  C4  1H3  
CONECT      O11    2 C3   C1  
CONECT      O12    1 C1  
CONECT      C1     3 O11  O12  C13 
CONECT      C4     4 C3   O52 1H4  2H4  
CONECT      C5     3 O51  O52  C6  
CONECT      O51    1 C5  
CONECT      O52    2 C4   C5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C13    4 C1   C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      N      3 CA  1H   2H   
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 O1   CA  1HB  2HB  
CONECT      C      3 CA   OT1  OT2 
CONECT      OT1    1 C   
CONECT      OT2    2 C    HXT 
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
xxCONECT      HXT    1 OT2 
CONECT      HA     1 CA  
CONECT     1H      1 N   
CONECT     2H      1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HO3    1 O3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    PSF             64
HETSYN     PSF PHOSPHATIDYLSERINE
HETNAM     PSF 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE
FORMUL      PSF    C18 H34 N1 O10 P1

RESIDUE   PSG     36
CONECT      C7     3 C8   C12  H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  N1  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C7   C11  S1  
CONECT      N1     3 C9   O11  O12 
CONECT      O11    1 N1  
CONECT      O12    1 N1  
CONECT      S1     2 C12  C1  
CONECT      C1     4 S1   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  2H6  1H6  
CONECT      O2     2 C2  1H2O 
CONECT      O3     2 C3  1H3O 
CONECT      O4     2 C4  1H4O 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6  1H6O 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     1H2O    1 O2  
CONECT     1H3O    1 O3  
CONECT     1H4O    1 O4  
CONECT     1H6O    1 O6  
END
HET    PSG             36
HETNAM     PSG PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE
FORMUL      PSG    C12 H15 N1 O7 S1

RESIDUE   PSI     88
CONECT      CB1    4 C1  1HB1 2HB1 3HB1 
CONECT      C1     4 CB1  C2   N4   H1  
CONECT      N4     3 C1  1HN4 2HN4 
CONECT      C2     3 C1   O3   N12 
CONECT      O3     1 C2  
CONECT      N12    3 C2   CA1  H12 
CONECT      CA1    4 N12  C15  CB3  HA1 
CONECT      CB3    4 CA1 1HB3 2HB3 3HB3 
CONECT      C15    3 CA1  O16  N22 
CONECT      O16    1 C15 
CONECT      N22    3 C15  CA2  H22 
CONECT      CA2    4 N22  CB2  C31  HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    3 CB2  CD2  CD1 
CONECT      CD1    3 CG2  CE1  HD1 
CONECT      CD2    3 CG2  CE2  HD2 
CONECT      CE1    3 CD1  CZ3  HE1 
CONECT      CE2    3 CD2  CZ3  HE2 
CONECT      CZ3    3 CE1  CE2  HZ3 
CONECT      C31    4 CA2  O32  C44  H31 
CONECT      O32    2 C31  H32 
CONECT      C44    4 C31  CA4 1H44 2H44 
CONECT      CA4    4 C44  C46 1HA4 2HA4 
CONECT      C46    3 CA4  O47  N52 
CONECT      O47    1 C46 
CONECT      N52    3 C46  CA5  H52 
CONECT      CA5    4 N52  CB5  C57  HA5 
CONECT      CB5    4 CA5  CG6  CG5  HB5 
CONECT      CG6    4 CB5 1HG6 2HG6 3HG6 
CONECT      CG5    4 CB5 1HG5 2HG5 3HG5 
CONECT      C57    3 CA5  O58  N68 
CONECT      O58    1 C57 
CONECT      N68    3 C57  CA6  H68 
CONECT      CA6    4 N68  CB7  C73  HA6 
CONECT      CB7    4 CA6  CG7  CG8  HB7 
CONECT      CG8    4 CB7 1HG8 2HG8 3HG8 
CONECT      CG7    4 CB7 1HG7 2HG7 3HG7 
CONECT      C73    3 CA6  OXT  OT7 
CONECT      OT7    2 C73  C76 
CONECT      OXT    1 C73 
CONECT      C76    4 OT7 1H76 2H76 3H76 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT      H1     1 C1  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H12    1 N12 
CONECT      HA1    1 CA1 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     3HB3    1 CB3 
CONECT      H22    1 N22 
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ3    1 CZ3 
CONECT      H31    1 C31 
CONECT      H32    1 O32 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT      H52    1 N52 
CONECT      HA5    1 CA5 
CONECT      HB5    1 CB5 
CONECT     1HG6    1 CG6 
CONECT     2HG6    1 CG6 
CONECT     3HG6    1 CG6 
CONECT     1HG5    1 CG5 
CONECT     2HG5    1 CG5 
CONECT     3HG5    1 CG5 
CONECT      H68    1 N68 
CONECT      HA6    1 CA6 
CONECT      HB7    1 CB7 
CONECT     1HG8    1 CG8 
CONECT     2HG8    1 CG8 
CONECT     3HG8    1 CG8 
CONECT     1HG7    1 CG7 
CONECT     2HG7    1 CG7 
CONECT     3HG7    1 CG7 
CONECT     1H76    1 C76 
CONECT     2H76    1 C76 
CONECT     3H76    1 C76 
END
HET    PSI             88
HETNAM     PSI 2-(2-{5-[2-(2-AMINO-PROPIONYLAMINO)-PROPIONYLAMINO]-4-
HETNAM   2 PSI HYDROXY-6-PHENYL-HEXANOYLAMINO}-3-METHYL-BUTYRYLAMINO)
HETNAM   3 PSI -3-METHYL-BUTYRIC ACID METHYL ESTER
FORMUL      PSI    C29 H47 N5 O7

RESIDUE   PSK     28
CONECT      CAA    4 CAJ 1HAA 2HAA 3HAA 
CONECT      CAJ    4 CAA  CAQ 1HAJ 2HAJ 
CONECT      CAQ    4 CAJ  CAP  OAG  HAQ 
CONECT      OAG    2 CAQ HOAG 
CONECT      CAP    4 CAQ  CAN  CAB  HAP 
CONECT      CAB    4 CAP 1HAB 2HAB 3HAB 
CONECT      CAN    3 CAP  CAL  OAE 
CONECT      OAE    1 CAN 
CONECT      CAL    4 CAN  P1  1HAL 2HAL 
CONECT      P1     4 CAL  OAF  OAI  OAH 
CONECT      OAH    2 P1  HOAH 
CONECT      OAF    1 P1  
CONECT      OAI    2 P1  HOAI 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT      HAQ    1 CAQ 
CONECT     HOAG    1 OAG 
CONECT      HAP    1 CAP 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     HOAH    1 OAH 
CONECT     HOAI    1 OAI 
END
HET    PSK             28
HETNAM     PSK [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID
FORMUL      PSK    C7 H15 O5 P1

RESIDUE   PSL      9
CONECT      S1     4 O1   O2   O3   O5  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      S2     4 O5   O4   O6   O7  
CONECT      O4     1 S2  
CONECT      O5     2 S1   S2  
CONECT      O6     1 S2  
CONECT      O7     1 S2  
END
HET    PSL              9
HETNAM     PSL PYROSULFATE
FORMUL      PSL    O7 S2 2-

RESIDUE   PSM     65
CONECT      C15    3 C5   O1   N17 
CONECT      O1     1 C15 
CONECT      N17    3 C15  H17  C18 
CONECT      C18    4 N17  H18  C28  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  S2  
CONECT      C28    3 C18  O30  N31 
CONECT      O30    1 C28 
CONECT      N31    3 C28  H31  C32 
CONECT      C32    4 N31 1H32 2H32  C25 
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      S2     2 C20  C6  
CONECT      C1     4 O2   H1   C3   C5  
CONECT      O2     2 C1   HO2 
CONECT      N4     3 C5   HN4  S1  
CONECT      C5     4 C15  C1   N4   H5  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      S1     4 N4   O4   O3   C9  
CONECT      O4     1 S1  
CONECT      O3     1 S1  
CONECT      C9     4 S1  1H9  2H9   C8  
CONECT      C8     4 C9  1H8  2H8   C7  
CONECT      N2     3 C26 1HN2 2HN2 
CONECT      C6     4 S2  1H6  2H6  3H6  
CONECT      C7     4 C8  1H7  2H7  3H7  
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H5     1 C5  
CONECT      HN4    1 N4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H17    1 N17 
CONECT      H18    1 C18 
CONECT      H31    1 N31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H2     1 C17 
CONECT      H16    1 C16 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    PSM             65
HETSYN     PSM N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-
HETSYN   2 PSM METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-
HETSYN   3 PSM BUTYRAMID
HETNAM     PSM N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-
HETNAM   2 PSM {4-[AMINO(IMINO)METHYL]BENZYL}METHIONINAMIDE
FORMUL      PSM    C20 H33 N5 O5 S2

RESIDUE   PSN     33
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   O25  H7  
CONECT      O8     2 C5   P9  
CONECT      P9     4 O8   O10  O11  O32 
CONECT      O10    2 P9   C12 
CONECT      O11    1 P9  
CONECT      C12    4 O10  C13 1H12 2H12 
CONECT      C13    3 C12  C16  C20 
CONECT      C16    3 C13  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C13  C19  H20 
CONECT      O32    2 P9   H32 
CONECT      O25    1 C7  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
xxCONECT      H32    1 O32 
END
HET    PSN             33
HETSYN     PSN PASBN
HETNAM     PSN BENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE
FORMUL      PSN    C14 H13 O5 P1

RESIDUE   PSO     33
CONECT      O1     2 C2   C9  
CONECT      C2     3 O1   C3   O11 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C10  C12 
CONECT      C5     3 C6   C10  H5  
CONECT      C6     3 C5   C7   C4' 
CONECT      C7     3 C6   C8   O6' 
CONECT      C8     3 C7   C9   C16 
CONECT      C9     3 O1   C8   C10 
CONECT      C10    3 C4   C5   C9  
CONECT      C4'    3 C6   C5'  C13 
CONECT      C5'    3 C4'  O6'  C15 
CONECT      O6'    2 C7   C5' 
CONECT      O11    1 C2  
CONECT      C12    4 C4  1H12 2H12 3H12 
CONECT      C13    4 C4'  O14 1H13 2H13 
CONECT      O14    2 C13  H14 
CONECT      C15    4 C5' 1H15 2H15 3H15 
CONECT      C16    4 C8  1H16 2H16 3H16 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    PSO             33
HETNAM     PSO 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN
FORMUL      PSO    C15 H14 O4

RESIDUE   PSP     39
CONECT      C1     4 N2   C2   H1A  H2A 
CONECT      C5A    3 C8   C4   C6  
CONECT      O10    2 N9  AH10 
CONECT      N9     2 O10  C8  
CONECT      C8     3 C5A  N9   H8  
CONECT      C4     3 C5A  C3   H4A 
CONECT      C3     3 C4   N2   H3A 
CONECT      N2     3 C1   C3   C7  
CONECT      C7     3 N2   C6   H7A 
CONECT      C6     3 C5A  C7   H6A 
CONECT      C2     4 C1   C5   H3   H4  
CONECT      C5     4 C2   N8   H6   H7  
CONECT      N8     3 C5   C9   C13 
CONECT      C9     3 N8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  C14 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 N8   C12  H13 
CONECT      C14    3 C11  N15  H14 
CONECT      N15    2 C14  O16 
CONECT      O16    2 N15  H16 
CONECT     AH10    1 O10 
CONECT      H8     1 C8  
CONECT      H4A    1 C4  
CONECT      H3A    1 C3  
CONECT      H7A    1 C7  
CONECT      H6A    1 C6  
CONECT      H1A    1 C1  
CONECT      H2A    1 C1  
CONECT      H3     1 C2  
CONECT      H4     1 C2  
CONECT      H6     1 C5  
CONECT      H7     1 C5  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 O16 
END
HET    PSP             39
HETNAM     PSP 1,3-PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME
FORMUL      PSP    C15 H18 N4 O2 2+

RESIDUE   PSQ     32
CONECT      S      4 O    O1   O2   N2  
CONECT      O      2 S   1HO  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      P      4 N    O3   N1   N2  
CONECT      N      3 P   1HN  2HN  
CONECT      O3     1 P   
CONECT      N1     3 P    C4  1HN1 
CONECT      C      3 O4   O5   C1  
CONECT      O4     2 C    HO4 
CONECT      O5     1 C   
CONECT      C1     4 C    C2   N3  1H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 N1   C3  1H4  2H4  
CONECT      N2     3 S    P   1HN2 
CONECT      N3     3 C1  1HN3 2HN3 
CONECT      HO4    1 O4  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HN1    1 N1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HN2    1 N2  
CONECT     1HO     1 O   
CONECT     1H1     1 C1  
END
HET    PSQ             32
HETNAM     PSQ NDELTA-(N'-SULPHODIAMINOPHOSPHINYL)-L-ORNITHINE
FORMUL      PSQ    C5 H15 N4 O6 P1 S1

RESIDUE   PSR     56
CONECT      O23    2 P24 1H23 
CONECT      P24    4 O23  O25  O26  O27 
CONECT      O25    1 P24 
CONECT      O26    2 P24 1H26 
CONECT      O27    2 P24  C28 
CONECT      C28    4 O27  C29 1H28 2H28 
CONECT      C29    4 C28  C30  C31  C32 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C32    4 C29  O33  C34 1H32 
CONECT      O33    2 C32 1H33 
CONECT      C34    3 C32  O35  N36 
CONECT      O35    1 C34 
CONECT      N36    3 C34  C37 1H36 
CONECT      C37    4 N36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    3 C38  O40  N41 
CONECT      O40    1 C39 
CONECT      N41    3 C39  C42 1H41 
CONECT      C42    4 N41  C43 1H42 2H42 
CONECT      C43    4 C42  S1  1H43 2H43 
CONECT      S1     2 C43  C1  
CONECT      C1     3 S1   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3  1HC4 2HC4 3HC4 
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
xxCONECT     1H23    1 O23 
xxCONECT     1H26    1 O26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     1H33    1 O33 
CONECT     1H36    1 N36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H41    1 N41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
END
HET    PSR             56
HETNAM     PSR THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-
HETNAM   2 PSR PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
FORMUL      PSR    C15 H29 N2 O8 P1 S1

RESIDUE   PSS     27
CONECT      C1     4 C2   N   1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      N      3 C1   C3   HN  
CONECT      C3     4 N    C'   C    H3  
CONECT      C      2 C3   O   
CONECT      O      1 C   
CONECT      C'     4 C3   C1' 1H'  2H'  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      HN     1 N   
CONECT      H3     1 C3  
CONECT     1H'     1 C'  
CONECT     2H'     1 C'  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    PSS             27
HETNAM     PSS ETHYLAMINOBENZYLMETHYLCARBONYL GROUP
FORMUL      PSS    C11 H14 N1 O1

RESIDUE   PST     36
CONECT      P      4 O1P  O2P  SP   O5* 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    2 P   2HOP 
CONECT      SP     1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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   C5M  C6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
xxCONECT     1HOP    1 O1P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
END
HET    PST             36
HETNAM     PST THYMIDINE-5'-THIOPHOSPHATE
FORMUL      PST    C10 H15 N2 O7 P1 S1

RESIDUE   PSU     34
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     3 C4   C6   C1* 
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      C1*    4 C5   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
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     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PSU             34
HETNAM     PSU PSEUDOURIDINE-5'-MONOPHOSPHATE
FORMUL      PSU    C9 H13 N2 O9 P1

RESIDUE   PSX     30
CONECT      CAA    4 C6  1HAA 2HAA 3HAA 
CONECT      C6     4 CAA  C5  1H6  2H6  
CONECT      C5     4 C6   OC5  C4   H5  
CONECT      OC5    2 C5  HOC5 
CONECT      C4     4 C5   CAB  C3   H4  
CONECT      CAB    4 C4  1HAB 2HAB 3HAB 
CONECT      C3     4 C4   OC3  C2   H3  
CONECT      OC3    2 C3  HOC3 
CONECT      C2     4 C3   P1  1H2  2H2  
CONECT      P1     4 C2   O2P  O1P  O3P 
CONECT      O2P    1 P1  
CONECT      O1P    2 P1  HO1P 
CONECT      O3P    2 P1  HO3P 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT     HOC5    1 OC5 
CONECT      H4     1 C4  
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      H3     1 C3  
CONECT     HOC3    1 OC3 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     HO1P    1 O1P 
CONECT     HO3P    1 O3P 
END
HET    PSX             30
HETNAM     PSX [(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID
FORMUL      PSX    C7 H17 O5 P1

RESIDUE   PT       1
CONECT     PT      0
END
HET    PT               1
HETNAM     PT  PLATINUM (II) ION
FORMUL      PT     PT1 2+

RESIDUE   PT1     35
CONECT      C2     3 C3   O1   N4  
CONECT      C3     3 C2   C5   N6  
CONECT      C5     3 C3   N9   N8  
CONECT      N6     2 C3   C10 
CONECT      C7     3 N9   N11  N4  
CONECT      N9     2 C5   C7  
CONECT      C10    3 N6   C12  C13 
CONECT      N11    3 C7  1H11 2H11 
CONECT      C12    3 C10  N8   H12 
CONECT      C21    3 O22  C20  O23 
CONECT      O22    1 C21 
CONECT      O1     2 C2   HO1 
CONECT      N4     2 C2   C7  
CONECT      N8     2 C5   C12 
CONECT      C13    4 C10  N14 1H13 2H13 
CONECT      N14    3 C13  C15  H14 
CONECT      C15    3 N14  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 C21  C18  C19 
CONECT      O23    2 C21  H23 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT      H12    1 C12 
CONECT      HO1    1 O1  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 N14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H23    1 O23 
END
HET    PT1             35
HETNAM     PT1 PTEROIC ACID
FORMUL      PT1    C14 H12 N6 O3

RESIDUE   PT2     33
CONECT     PT      4 N1   N10  N15  N18 
CONECT      N1     3PT    C2   C11 
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C12  H4  
CONECT      C5     3 C6   C12  H5  
CONECT      C6     3 C5   C13  H6  
CONECT      C7     3 C8   C13  H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   N10  H9  
CONECT      N10    3PT    C9   C14 
CONECT      C11    3 N1   C12  C14 
CONECT      C12    3 C4   C5   C11 
CONECT      C13    3 C6   C7   C14 
CONECT      C14    3 N10  C11  C13 
CONECT      N15    3PT    C16  H15 
CONECT      C16    4 N15  C17 1H16 2H16 
CONECT      C17    4 C16  N18 1H17 2H17 
CONECT      N18    3PT    C17  H18 
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      H15    1 N15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 N18 
END
HET    PT2             33
HETNAM     PT2 1,10-PHENANTHROLINE-PLATINUM(II)ETHYLENE
FORMUL      PT2    C14 H14 N4 PT1 2+

RESIDUE   PT3     26
CONECT      O1     2 C1   HO1 
CONECT      O11    1 C1  
CONECT      C1     3 O1   O11  C2  
CONECT      C2     4 C1   O2   C3  1H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O3   C4  1H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   O41  N4  
CONECT      O41    1 C4  
CONECT      N4     3 C4   C41 1NH4 
CONECT      C41    4 N4   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42 1H43 2H43 3H43 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H2     1 C2  
CONECT      HO2    1 O2  
CONECT      HO1    1 O1  
CONECT     1NH4    1 N4  
END
HET    PT3             26
HETNAM     PT3 N-PROPYL-TARTRAMIC ACID
FORMUL      PT3    C7 H13 N1 O5

RESIDUE   PT4      1
CONECT     PT      0
END
HET    PT4              1
HETNAM     PT4 PLATINUM (IV) ION
FORMUL      PT4    PT1 4+

RESIDUE   PTA     29
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   P    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      P      4 CA   CM   O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      CM     4 P    C   1HM  2HM  
CONECT      C      3 CM   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
xxCONECT     2HOP    1 O2P 
xxCONECT      HXT    1 OXT 
END
HET    PTA             29
HETNAM     PTA [(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PHOSPHINOYL]-ACETIC
HETNAM   2 PTA ACID
FORMUL      PTA    C7 H16 N1 O4 P1

RESIDUE   PTB     33
CONECT      N      3 HN   CD   CA  
CONECT      CA     4 N    CB   HA   C   
CONECT      C      3 CA   O    C2  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 N    CG  1HD  2HD  
CONECT      C2     3 C    N3   O1  
CONECT      N3     2 C2   N4  
CONECT      N4     2 N3   C5  
CONECT      C5     3 N4   O1   C6  
CONECT      O1     2 C2   C5  
CONECT      C6     4 C5   C7   C8   C9  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT      HN     1 N   
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    PTB             33
HETSYN     PTB 2-PROLYL-5-TERT-BUTYL-[1,3,4]OXADIAZOLE
HETNAM     PTB (5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-
HETNAM   2 PTB YL]METHANONE
FORMUL      PTB    C11 H17 N3 O2

RESIDUE   PTC     35
CONECT      C1     3 O1   N1   C7  
CONECT      O1     1 C1  
CONECT      N1     3 C1   C2   HN  
CONECT      C2     4 N1  1H2  2H2  3H2  
CONECT      CA     4 C    CB   C7   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG   C7   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  OH  
CONECT      OH     2 CZ   P   
CONECT      C7     4 C1   CA   CB   H7  
CONECT      P      4 OH   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    HO2 
CONECT      O3P    2 P    HO3 
CONECT      OXT    2 C    HXT 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      HN     1 N1  
CONECT      H7     1 C7  
CONECT      HA     1 CA  
CONECT      HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
xxCONECT      HO2    1 O2P 
xxCONECT      HO3    1 O3P 
END
HET    PTC             35
HETNAM     PTC 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-
HETNAM   2 PTC CYCLOPROPANECARBOXYLIC ACID
FORMUL      PTC    C12 H14 N1 O7 P1

RESIDUE   PTD     15
CONECT      C1     3 C2   O1   HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     3 C4   O5   HC5 
CONECT      O1     1 C1  
CONECT      O5     1 C5  
CONECT      HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
END
HET    PTD             15
HETNAM     PTD PENTANEDIAL
FORMUL      PTD    C5 H8 O2

RESIDUE   PTE     81
CONECT      C1     4 C2   O4P 1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     3 C2   C4   S3  
CONECT      S3     2 C3   H3  
CONECT      C4     3 C3   C5   S4  
CONECT      S4     2 C4   W1  
CONECT      W1     1 S4  
CONECT      C5     4 C4   N6   C14  H5  
CONECT      N6     3 C5   C7   H6  
CONECT      C7     3 N6   C8   C12 
CONECT      C8     3 C7   N9   O8  
CONECT      O8     1 C8  
CONECT      N9     3 C8   C10  H9  
CONECT      C10    3 N9   N10  N11 
CONECT      N10    3 C10 1H10 2H10 
CONECT      N11    2 C10  C12 
CONECT      C12    3 C7   N11  N13 
CONECT      N13    3 C12  C14  H13 
CONECT      C14    4 C5   N13  O2   H14 
CONECT      O2     2 C2   C14 
CONECT      C21    4 C22  O8P 1H21 2H21 
CONECT      C22    4 C21  C23  O22  H22 
CONECT      C23    3 C22  C24  S23 
CONECT      S23    2 C23  H23 
CONECT      C24    3 C23  C25  S24 
CONECT      S24    2 C24  H24 
CONECT      C25    4 C24  N26  C34  H25 
CONECT      N26    3 C25  C27  H26 
CONECT      C27    3 N26  C28  C32 
CONECT      C28    3 C27  N29  O28 
CONECT      O28    1 C28 
CONECT      N29    3 C28  C30  H29 
CONECT      C30    3 N29  N30  N31 
CONECT      N30    3 C30 1H30 2H30 
CONECT      N31    2 C30  C32 
CONECT      C32    3 C27  N31  N33 
CONECT      N33    3 C32  C34  H33 
CONECT      C34    4 C25  N33  O22  H34 
CONECT      O22    2 C22  C34 
CONECT      P1     4 O1P  O2P  O3P  O4P 
CONECT      O1P    2 P1  MG1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    1 P1  
CONECT      O4P    2 C1   P1  
CONECT      P2     4 O5P  O6P  O7P  O8P 
CONECT      O5P    2 P2  MG1  
CONECT      O6P    2 P2  6HOP 
CONECT      O7P    1 P2  
CONECT      O8P    2 C21  P2  
CONECT     MG1     4 O1P  O5P  O1G  O2G 
CONECT      O1G    3MG1  1HO1 2HO1 
CONECT      O2G    3MG1  1HO2 2HO2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 S3  
CONECT      H5     1 C5  
CONECT      H6     1 N6  
CONECT      H9     1 N9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 S23 
CONECT      H24    1 S24 
CONECT      H25    1 C25 
CONECT      H26    1 N26 
CONECT      H29    1 N29 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT      H33    1 N33 
CONECT      H34    1 C34 
xxCONECT     2HOP    1 O2P 
xxCONECT     6HOP    1 O6P 
CONECT     1HO1    1 O1G 
CONECT     2HO1    1 O1G 
CONECT     1HO2    1 O2G 
CONECT     2HO2    1 O2G 
END
HET    PTE             81
HETNAM     PTE TUNGSTOPTERIN COFACTOR
FORMUL      PTE    C20 H29 N10 O14 MG1 P2 S4 W1

RESIDUE   PTF     19
CONECT      C1     4 S2  1H1  2H1  3H1  
CONECT      S2     2 C1   C3  
CONECT      C3     4 S2   C4  1H3  2H3  
CONECT      C4     3 C3   C9   C5  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
END
HET    PTF             19
HETNAM     PTF [(METHYLSULFANYL)METHYL]BENZENE
FORMUL      PTF    C8 H10 S1

RESIDUE   PTH     33
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
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  OH  
CONECT      CF     4 CE1  OF  1HF  2HF  
CONECT      OH     2 CZ   P   
CONECT      P      4 OH   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   PHO2 
CONECT      O3P    2 P   PHO3 
CONECT      OF     2 CF   HOF 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT      HOF    1 OF  
CONECT      HE2    1 CE2 
xxCONECT      HXT    1 OXT 
xxCONECT     PHO2    1 O2P 
xxCONECT     PHO3    1 O3P 
END
HET    PTH             33
HETNAM     PTH CE1-METHYLENE-HYDROXY-PHOSPHOTYROSINE
FORMUL      PTH    C10 H14 N1 O7 P1

RESIDUE   PTI     64
CONECT      C3     4 C6   N1  1H3C 2H3C 
CONECT      C6     4 C3   C9  1H6C 2H6C 
CONECT      C9     4 C6   C12 1H9C 2H9C 
CONECT      N1     3 C3   C15  C18 
CONECT      C12    4 C9   C15 1H12 2H12 
CONECT      C15    4 N1   C12 1H15 2H15 
CONECT      C18    4 N1   C21 1H18 2H18 
CONECT      C21    4 C18  O24 1H21 2H21 
CONECT      O24    2 C21  C25 
CONECT      C25    3 O24  C26  C33 
CONECT      C26    3 C25  C28  H26 
CONECT      C28    3 C26  C30  H28 
CONECT      C30    3 C28  C31  C35 
CONECT      C31    3 C30  C33  H31 
CONECT      C33    3 C25  C31  H33 
CONECT      C35    4 C30  N37  C45  H35 
CONECT      N37    3 C35  C38  C55 
CONECT      C38    4 N37  C41 1H38 2H38 
CONECT      C41    4 C38  C44 1H41 2H41 
CONECT      C44    3 C41  C45  C51 
CONECT      C45    3 C35  C44  C46 
CONECT      C46    3 C45  C48  H46 
CONECT      C48    3 C46  C50  H48 
CONECT      C50    3 C48  C51  O53 
CONECT      C51    3 C44  C50  H51 
CONECT      O53    2 C50  H53 
CONECT      C55    3 N37  C56  C64 
CONECT      C56    3 C55  C58  H56 
CONECT      C58    3 C56  C60  H58 
CONECT      C60    3 C58  C62  H60 
CONECT      C62    3 C60  C64  H62 
CONECT      C64    3 C55  C62  H64 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H26    1 C26 
CONECT      H33    1 C33 
CONECT      H28    1 C28 
CONECT      H31    1 C31 
CONECT      H35    1 C35 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H51    1 C51 
CONECT      H46    1 C46 
CONECT      H48    1 C48 
CONECT      H53    1 O53 
CONECT      H56    1 C56 
CONECT      H64    1 C64 
CONECT      H58    1 C58 
CONECT      H60    1 C60 
CONECT      H62    1 C62 
END
HET    PTI             64
HETNAM     PTI 2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,
HETNAM   2 PTI 4-TETRAHYDRO-ISOQUINOLIN-6-OL
FORMUL      PTI    C28 H32 N2 O2

RESIDUE   PTL     16
CONECT      C1     3 C2   O1   H1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    PTL             16
HETNAM     PTL PENTANAL
FORMUL      PTL    C5 H10 O1

RESIDUE   PTM     32
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CH3  C    CB  
CONECT      CH3    4 CA  1HC3 2HC3 3HC3 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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   P   
CONECT      P      4 OH   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT      OXT    2 C    HXT 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HC3    1 CH3 
CONECT     2HC3    1 CH3 
CONECT     3HC3    1 CH3 
xxCONECT      HXT    1 OXT 
END
HET    PTM             32
HETNAM     PTM ALPHA-METHYL-O-PHOSPHOTYROSINE
FORMUL      PTM    C10 H14 N1 O6 P1

RESIDUE   PTN     13
CONECT     PT      3 N1   N2   N3  
CONECT      N1     4PT   1H1  2H1  3H1  
CONECT      N2     4PT   1H2  2H2  3H2  
CONECT      N3     4PT   1H3  2H3  3H3  
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     3H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     3H2     1 N2  
CONECT     1H3     1 N3  
CONECT     2H3     1 N3  
CONECT     3H3     1 N3  
END
HET    PTN             13
HETNAM     PTN PLATINUM TRIAMINE ION
FORMUL      PTN    H9 N3 PT1 2+

RESIDUE   PTO     25
CONECT      C1     4 C2   C7   N8   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   N8   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C1   C6  1H7  2H7  
CONECT      N8     3 C1   C5   C9  
CONECT      C9     4 N8  1H9  2H9  3H9  
CONECT      O3     2 C3   HO3 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HO3    1 O3  
END
HET    PTO             25
HETNAM     PTO PSEUDOTROPINE
FORMUL      PTO    C8 H15 N1 O1

RESIDUE   PTP     41
CONECT      N1     3 C2   C1*  C6  
CONECT      C2     3 N1   N3   O2  
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  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      O3*    2 C3*  P3* 
CONECT      P3*    4 O3*  O13  O23  O33 
CONECT      O13    1 P3* 
CONECT      O23    2 P3*  H23 
CONECT      O33    2 P3*  H33 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P5* 
CONECT      P5*    4 O5*  O15  O25  O35 
CONECT      O15    1 P5* 
CONECT      O25    2 P5*  H25 
CONECT      O35    2 P5*  H35 
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
xxCONECT      H23    1 O23 
xxCONECT      H33    1 O33 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H25    1 O25 
xxCONECT      H35    1 O35 
END
HET    PTP             41
HETNAM     PTP THYMIDINE-3',5'-DIPHOSPHATE
FORMUL      PTP    C10 H16 N2 O11 P2

RESIDUE   PTR     29
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
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   P   
CONECT      P      4 OH   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   PHO2 
CONECT      O3P    2 P   PHO3 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
xxCONECT      HXT    1 OXT 
xxCONECT     PHO2    1 O2P 
xxCONECT     PHO3    1 O3P 
END
HET    PTR             29
HETSYN     PTR PHOSPHONOTYROSINE
HETNAM     PTR O-PHOSPHOTYROSINE
FORMUL      PTR    C9 H12 N1 O6 P1

RESIDUE   PTS     29
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 1HN3 2HN3 
CONECT      N14    3 C5  1HN4 2HN4 
CONECT      C15    4 C7  1H15 2H15 3H15 
CONECT      O16    1 S8  
CONECT      O17    1 S8  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H61    1 C6  
CONECT      H62    1 C6  
CONECT      H7     1 C7  
CONECT     1HN3    1 N13 
CONECT     2HN3    1 N13 
CONECT     1HN4    1 N14 
CONECT     2HN4    1 N14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    PTS             29
HETNAM     PTS (4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO
HETNAM   2 PTS (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
FORMUL      PTS    C8 H12 N2 O4 S3

RESIDUE   PTT     75
CONECT      C1     4 C2   P1   O4P  H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     3 C2   S3   C4  
CONECT      S3     2 C3   W1  
CONECT      C4     3 C3   S4   C5  
CONECT      S4     2 C4   W1  
CONECT      W1     5 S3   S4   S23  S24  OX1 
CONECT      C5     4 C4   N6   C14  H5  
CONECT      N6     3 C5   C7   HN6 
CONECT      C7     3 N6   C8   C12 
CONECT      C8     3 C7   O8   N9  
CONECT      O8     2 C8   CA1 
CONECT      N9     2 C8   C10 
CONECT      C10    3 N9   N10  N11 
CONECT      N10    3 C10 1H10 2H10 
CONECT      N11    2 C10  C12 
CONECT      C12    3 C7   N11  N13 
CONECT      N13    3 C12  C14  H13 
CONECT      C14    4 C5   N13  O2   H14 
CONECT      O2     2 C2   C14 
CONECT      C21    4 C22  P2   O8P  H21 
CONECT      C22    4 C21  C23  O22  H22 
CONECT      C23    3 C22  S23  C24 
CONECT      S23    2 W1   C23 
CONECT      C24    3 C23  S24  C25 
CONECT      S24    2 W1   C24 
CONECT      C25    4 C24  N26  C34  H25 
CONECT      N26    3 C25  C27  H26 
CONECT      C27    3 N26  C28  C32 
CONECT      C28    3 C27  O28  N29 
CONECT      O28    1 C28 
CONECT      N29    3 C28  C30  H29 
CONECT      C30    3 N29  N30  N31 
CONECT      N30    3 C30 1H30 2H30 
CONECT      N31    2 C30  C32 
CONECT      C32    3 C27  N31  N33 
CONECT      N33    3 C32  C34  H33 
CONECT      C34    4 C25  N33  O22  H34 
CONECT      O22    2 C22  C34 
CONECT      P1     5 C1   O1P  O2P  O3P  O4P 
CONECT      P2     5 C21  O5P  O6P  O7P  O8P 
CONECT     MG1     2 O1P  O5P 
CONECT      CA1    4 O8  1HA1 2HA1 3HA1 
CONECT      O1P    2 P1  MG1  
CONECT      O2P    1 P1  
CONECT      O3P    2 P1  3HOP 
CONECT      O4P    2 C1   P1  
CONECT      O5P    2 P2  MG1  
CONECT      O6P    1 P2  
CONECT      O7P    2 P2  7HOP 
CONECT      O8P    2 C21  P2  
CONECT      OX1    2 W1   HX1 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      HN6    1 N6  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     3HA1    1 CA1 
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT      H26    1 N26 
CONECT      H29    1 N29 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT      H33    1 N33 
CONECT      H34    1 C34 
xxCONECT     3HOP    1 O3P 
xxCONECT     7HOP    1 O7P 
CONECT      HX1    1 OX1 
END
HET    PTT             75
HETNAM     PTT TUNGSTOPTERIN
FORMUL      PTT    C21 H23 N10 O13 MG1 P2 S4 W1

RESIDUE   PTU     24
CONECT      N1     3 C   1HN1 2HN1 
CONECT      C      3 N1   S    N2  
CONECT      S      2 C    C1' 
CONECT      N2     2 C    C1  
CONECT      C1     3 N2   C2   C6  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      C1'    4 S    C2' 1H1' 2H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
END
HET    PTU             24
HETSYN     PTU S-ETHYL-N-PHENYL-ISOTHIOUREA
HETNAM     PTU 2-ETHYL-1-PHENYL-ISOTHIOUREA
FORMUL      PTU    C9 H12 N2 S1

RESIDUE   PTX     29
CONECT      P8     4 O81  O1   O82  C7  
CONECT      O81    2 P8   H81 
CONECT      O82    2 P8   H82 
CONECT      C7     4 P8  1H7  2H7   N10 
CONECT      N10    3 C7   H10  C11 
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 1H18 2H18 3H18 
CONECT      C14    3 C13  C15  N19 
CONECT      C15    3 C14  H15  S16 
CONECT      S16    2 C15  C17 
CONECT      C17    3 S16  N19  N18 
CONECT      N18    3 C17 1H1  2H1  
CONECT      N19    2 C14  C17 
CONECT      O1     1 P8  
xxCONECT      H81    1 O81 
xxCONECT      H82    1 O82 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 N10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H15    1 C15 
CONECT     1H1     1 N18 
CONECT     2H1     1 N18 
END
HET    PTX             29
HETNAM     PTX {[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)
HETNAM   2 PTX ETHANOYL]AMINO}METHYLPHOSPHONIC ACID
FORMUL      PTX    C7 H11 N4 O5 P1 S1

RESIDUE   PTY    130
CONECT      C1     4 O4   C6  1HC1 2HC1 
CONECT      C2     4 C3   N1  1HC2 2HC2 
CONECT      C3     4 C2   O11 1HC3 2HC3 
CONECT      O4     2 C1   C30 
CONECT      C5     4 C6   O14 1HC5 2HC5 
CONECT      C6     4 C1   C5   O7   HC6 
CONECT      O7     2 C6   C8  
CONECT      C8     3 O7   O10  C11 
CONECT      O10    1 C8  
CONECT      C11    4 C8   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    3 O4   C31  O30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      O30    1 C30 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40 1H39 2H39 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      P1     4 O11  O12  O13  O14 
CONECT      O11    2 C3   P1  
CONECT      O12    2 P1  OH12 
CONECT      O13    1 P1  
CONECT      O14    2 C5   P1  
CONECT      N1     3 C2  1HN1 2HN1 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
CONECT     1H36    1 C36 
CONECT     1H37    1 C37 
CONECT     1H38    1 C38 
CONECT     1H39    1 C39 
CONECT     1H40    1 C40 
CONECT     1H41    1 C41 
CONECT     1H42    1 C42 
CONECT     1H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H11    1 C11 
CONECT     2H12    1 C12 
CONECT     2H13    1 C13 
CONECT     2H14    1 C14 
CONECT     2H15    1 C15 
CONECT     2H16    1 C16 
CONECT     2H17    1 C17 
CONECT     2H18    1 C18 
CONECT     2H19    1 C19 
CONECT     2H20    1 C20 
CONECT     2H21    1 C21 
CONECT     2H22    1 C22 
CONECT     2H23    1 C23 
CONECT     2H24    1 C24 
CONECT     2H25    1 C25 
CONECT     2H26    1 C26 
CONECT     2H27    1 C27 
CONECT     2H28    1 C28 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     2H31    1 C31 
CONECT     2H32    1 C32 
CONECT     2H33    1 C33 
CONECT     2H34    1 C34 
CONECT     2H35    1 C35 
CONECT     2H36    1 C36 
CONECT     2H37    1 C37 
CONECT     2H38    1 C38 
CONECT     2H39    1 C39 
CONECT     2H40    1 C40 
CONECT     2H41    1 C41 
CONECT     2H42    1 C42 
CONECT     2H43    1 C43 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
xxCONECT     OH12    1 O12 
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
END
HET    PTY            130
HETNAM     PTY PHOSPHATIDYLETHANOLAMINE
FORMUL      PTY    C40 H80 N1 O8 P1

RESIDUE   PU      68
CONECT      P      4 O1P  O2P  O3P  N   
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 P    CA  1HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    N3* 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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  OC  
CONECT      OC     2 CZ   CM  
CONECT      CM     4 OC  1HM  2HM  3HM  
CONECT      O5*    2 H5T  C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  N3*  C2*  H3* 
CONECT      N3*    3 C    C3* 3HN* 
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   C9   C10 
CONECT      C9     4 N6  1H9  2H9  3H9  
CONECT      C10    4 N6  1H10 2H10 3H10 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C2   C4  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HN     1 N   
CONECT      H5T    1 O5* 
CONECT      HA     1 CA  
CONECT     3HN*    1 N3* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PU              68
HETNAM     PU  PUROMYCIN-N-AMINOPHOSPHONIC ACID
FORMUL      PU     C22 H30 N7 O8 P1

RESIDUE   PU0     48
CONECT      C19    4 O20 1H19 2H19 3H19 
CONECT      C5     3 C6   C4   H5  
CONECT      O20    2 C19  C6  
CONECT      C6     3 C5   O20  C1  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   O2   C2  
CONECT      O2     2 C3   C8  
CONECT      C8     4 O2  1H8C 2H8C 3H8C 
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C6   C2   C9  
CONECT      C9     4 C1   C10 1H9C 2H9C 
CONECT      C10    3 C9   N1   N2  
CONECT      N1     2 C10  C11 
CONECT      C11    3 N1   C13  C12 
CONECT      C13    3 C11  N5   N3  
CONECT      N5     3 C13 1H5N 2H5N 
CONECT      C12    3 C11  N4   N2  
CONECT      N4     2 C12  C14 
CONECT      C14    3 N4   N3   F1  
CONECT      N3     2 C13  C14 
CONECT      N2     3 C10  C12  C15 
CONECT      C15    4 N2   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      F1     1 C14 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    PU0             48
HETNAM     PU0 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-
HETNAM   2 PU0 YLAMINE
FORMUL      PU0    C18 H22 N5 O2 F1

RESIDUE   PU1     51
CONECT     CL      1 C13 
CONECT      C13    3CL    C15  C12 
CONECT      C15    3 C13  O3   C17 
CONECT      O3     2 C15  C20 
CONECT      C20    4 O3  1H20 2H20 3H20 
CONECT      C17    3 C15  O2   C16 
CONECT      O2     2 C17  C19 
CONECT      C19    4 O2  1H19 2H19 3H19 
CONECT      C16    3 C17  O1   C14 
CONECT      O1     2 C16  C18 
CONECT      C18    4 O1  1H18 2H18 3H18 
CONECT      C14    3 C16  C12  H14 
CONECT      C12    3 C13  C14  C6  
CONECT      C6     4 C12  C5  1H6C 2H6C 
CONECT      C5     3 C6   N3   N4  
CONECT      N3     2 C5   C2  
CONECT      C2     3 N3   C3   C1  
CONECT      C3     3 C2   N5   N2  
CONECT      N5     3 C3  1H5N 2H5N 
CONECT      C1     3 C2   N1   N4  
CONECT      N1     2 C1   C4  
CONECT      C4     3 N1   N2   F   
CONECT      N2     2 C3   C4  
CONECT      N4     3 C5   C1   C7  
CONECT      C7     4 N4   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    2 C9   C11 
CONECT      C11    2 C10  H11 
CONECT      F      1 C4  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H11    1 C11 
END
HET    PU1             51
HETNAM     PU1 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-
HETNAM   2 PU1 4-YLNYL-9H-PURIN-6-YLAMINE
FORMUL      PU1    C20 H21 N5 O3 CL1 F1

RESIDUE   PU2     36
CONECT      C18    4 O2  1H18 2H18 3H18 
CONECT      N2     2 C12  C10 
CONECT      C12    3 N2   N4   C11 
CONECT      N4     2 C12  C14 
CONECT      C14    3 N4   N3   F1  
CONECT      C9     4 C10  C6  1H9C 2H9C 
CONECT      N3     2 C14  C13 
CONECT      C11    3 C12  C13  N1  
CONECT      C13    3 N3   C11  N5  
CONECT      N5     3 C13 1H5N 2H5N 
CONECT      N1     3 C11  C10  H1  
CONECT      C10    3 N2   C9   N1  
CONECT      C1     3 C6   C2   O2  
CONECT      C6     3 C9   C1   C5  
CONECT      C5     3 C6   C4   H5  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C5   C3   O1  
CONECT      F1     1 C14 
CONECT      O1     2 C4   C7  
CONECT      O2     2 C18  C1  
CONECT      C7     4 O1  1H7C 2H7C 3H7C 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H1     1 N1  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
END
HET    PU2             36
HETNAM     PU2 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
FORMUL      PU2    C14 H14 N5 O2 F1

RESIDUE   PU3     52
CONECT      C19    4 O3  1H19 2H19 3H19 
CONECT      O3     2 C19  C5  
CONECT      C5     3 O3   C6   C4  
CONECT      C6     3 C5   C1   H6  
CONECT      C4     3 C5   O1   C3  
CONECT      O1     2 C4   C7  
CONECT      C7     4 O1  1H7C 2H7C 3H7C 
CONECT      C3     3 C4   O2   C2  
CONECT      O2     2 C3   C8  
CONECT      C8     4 O2  1H8C 2H8C 3H8C 
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C6   C2   C9  
CONECT      C9     4 C1   C10 1H9C 2H9C 
CONECT      C10    3 C9   N1   N2  
CONECT      N1     2 C10  C11 
CONECT      C11    3 N1   C13  C12 
CONECT      C13    3 C11  N5   N3  
CONECT      N5     3 C13 1H5N 2H5N 
CONECT      C12    3 C11  N4   N2  
CONECT      N4     2 C12  C14 
CONECT      C14    3 N4   N3   H14 
CONECT      N3     2 C13  C14 
CONECT      N2     3 C10  C12  C15 
CONECT      C15    4 N2   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H6     1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H2     1 C2  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    PU3             52
HETNAM     PU3 9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE
FORMUL      PU3    C19 H25 N5 O3

RESIDUE   PU4     44
CONECT      C18    41H18 2H18  C17 3H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  N2  1H15 2H15 
CONECT      N2     3 C15  C12  C10 
CONECT      C12    3 N2   N4   C11 
CONECT      N4     2 C12  C14 
CONECT      C14    3 N4   N3   H14 
CONECT      N3     2 C14  C13 
CONECT      C11    3 C12  C13  N1  
CONECT      C13    3 N3   C11  N5  
CONECT      N5     3 C13 1H5N 2H5N 
CONECT      N1     2 C11  C10 
CONECT      C10    3 N2   N1   C9  
CONECT      C9     4 C10  C1  1H9C 2H9C 
CONECT      C1     3 C9   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   O1  
CONECT      O1     2 C4   C7  
CONECT      C7     4 O1  1H7C 2H7C 3H7C 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
END
HET    PU4             44
HETNAM     PU4 9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE
FORMUL      PU4    C17 H21 N5 O1

RESIDUE   PU5     44
CONECT      C18    42H18 3H18 1H18  C17 
CONECT      C17    4 C18 1H17 2H17  C16 
CONECT      C16    4 C17 1H16 2H16  C15 
CONECT      C15    4 C16 1H15 2H15  N2  
CONECT      N2     3 C15  C12  C10 
CONECT      C12    3 N2   N4   C11 
CONECT      N4     2 C12  C14 
CONECT      C14    3 N4   H14  N3  
CONECT      C9     4 C10 1H9C 2H9C  C6  
CONECT      N3     2 C14  C13 
CONECT      C11    3 C12  C13  N1  
CONECT      C13    3 N3   C11  N5  
CONECT      N5     3 C13 1H5N 2H5N 
CONECT      N1     2 C11  C10 
CONECT      C10    3 N2   C9   N1  
CONECT      C1     3 C6   H1   C2  
CONECT      C6     3 C9   C1   C5  
CONECT      C5     3 C6   H5   C4  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C5   C3   O1  
CONECT      O1     2 C4   C7  
CONECT      C7     4 O1  1H7C 2H7C 3H7C 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    PU5             44
HETNAM     PU5 9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE
FORMUL      PU5    C17 H21 N5 O1

RESIDUE   PU6     43
CONECT      C18    41H18 2H18 3H18  C17 
CONECT      C17    4 C18 1H17 2H17  C16 
CONECT      C16    4 C17 1H16 2H16  C15 
CONECT      C15    4 C16 1H15 2H15  N2  
CONECT      N2     3 C15  C10  C12 
CONECT      C12    3 N2   N4   C11 
CONECT      N4     2 C12  C14 
CONECT      C14    3 N4   H14  N3  
CONECT      N3     2 C14  C13 
CONECT      C11    3 C12  N1   C13 
CONECT      C13    3 N3   C11  N5  
CONECT      N5     3 C13 1H5N 2H5N 
CONECT      N1     2 C11  C10 
CONECT      C10    3 N2   N1   C9  
CONECT      C9     4 C10  C1  1H9C 2H9C 
CONECT      C1     3 C9   C6   C2  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   O3   C4  
CONECT      C2     3 C1   H2   C3  
CONECT      O3     2 C5   C7  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C5   C3   O1  
CONECT      O1     2 C4   C7  
CONECT      C7     4 O3   O1  1H7C 2H7C 
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H3     1 C3  
END
HET    PU6             43
HETNAM     PU6 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
FORMUL      PU6    C17 H19 N5 O2

RESIDUE   PU7     48
CONECT      C19    4 O20 1H19 2H19 3H19 
CONECT      C5     3 C6   C4   H5  
CONECT      O20    2 C19  C6  
CONECT      C6     3 C5   O20  C1  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   O2   C2  
CONECT      O2     2 C3   C8  
CONECT      C8     4 O2  1H8C 2H8C 3H8C 
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C6   C2   C9  
CONECT      C9     4 C1   C10 1H9C 2H9C 
CONECT      C10    3 C9   N1   N2  
CONECT      N1     2 C10  C11 
CONECT      C11    3 N1   C13  C12 
CONECT      C13    3 C11  N5   N3  
CONECT      N5     3 C13 1H5N 2H5N 
CONECT      C12    3 C11  N4   N2  
CONECT      N4     2 C12  C14 
CONECT      C14    3 N4   N3   H14 
CONECT      N3     2 C13  C14 
CONECT      N2     3 C10  C12  C15 
CONECT      C15    4 N2   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    PU7             48
HETNAM     PU7 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE
FORMUL      PU7    C18 H23 N5 O2

RESIDUE   PU8     52
CONECT      C19    4 O3  1H19 2H19 3H19 
CONECT      O3     2 C19  C5  
CONECT      C5     3 O3   C6   C4  
CONECT      C6     3 C5   C1  CL   
CONECT      C4     3 C5   O1   C3  
CONECT      O1     2 C4   C7  
CONECT      C7     4 O1  1H7C 2H7C 3H7C 
CONECT      C3     3 C4   O2   C2  
CONECT      O2     2 C3   C8  
CONECT      C8     4 O2  1H8C 2H8C 3H8C 
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C6   C2   C9  
CONECT      C9     4 C1   C10 1H9C 2H9C 
CONECT      C10    3 C9   N1   N2  
CONECT      N1     2 C10  C11 
CONECT      C11    3 N1   C13  C12 
CONECT      C13    3 C11  N5   N3  
CONECT      N5     3 C13 1H5N 2H5N 
CONECT      C12    3 C11  N4   N2  
CONECT      N4     2 C12  C14 
CONECT      C14    3 N4   N3   H14 
CONECT      N3     2 C13  C14 
CONECT      N2     3 C10  C12  C15 
CONECT      C15    4 N2   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     CL      1 C6  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H2     1 C2  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    PU8             52
HETNAM     PU8 9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-
HETNAM   2 PU8 6-YLAMINE
FORMUL      PU8    C19 H24 N5 O3 CL1

RESIDUE   PU9     51
CONECT     CL      1 C13 
CONECT      C13    3CL    C15  C12 
CONECT      C15    3 C13  O3   C17 
CONECT      O3     2 C15  C20 
CONECT      C20    4 O3  1H20 2H20 3H20 
CONECT      C17    3 C15  O2   C16 
CONECT      O2     2 C17  C19 
CONECT      C19    4 O2  1H19 2H19 3H19 
CONECT      C16    3 C17  O1   C14 
CONECT      O1     2 C16  C18 
CONECT      C18    4 O1  1H18 2H18 3H18 
CONECT      C14    3 C16  C12  H14 
CONECT      C12    3 C13  C14  C6  
CONECT      C6     4 C12  C5  1H6C 2H6C 
CONECT      C5     3 C6   N3   N4  
CONECT      N3     2 C5   C2  
CONECT      C2     3 N3   C3   C1  
CONECT      C3     3 C2   N5   N2  
CONECT      N5     3 C3  1H5N 2H5N 
CONECT      C1     3 C2   N1   N4  
CONECT      N1     2 C1   C4  
CONECT      C4     3 N1   N2   H4  
CONECT      N2     2 C3   C4  
CONECT      N4     3 C5   C1   C7  
CONECT      C7     4 N4   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    2 C9   C11 
CONECT      C11    2 C10  H11 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT      H4     1 C4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H11    1 C11 
END
HET    PU9             51
HETNAM     PU9 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H
HETNAM   2 PU9 -PURIN-6-YLAMINE
FORMUL      PU9    C20 H22 N5 O3 CL1

RESIDUE   PUA     77
CONECT      PA     4 O1A  O2A  O5*  O3A 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
CONECT      O5*    2 PA   C5* 
CONECT      PB     4 O1B  O2B  O3A  O3  
CONECT      O1B    2 PB   H1B 
CONECT      O2B    1 PB  
CONECT      O3A    2 PA   PB  
CONECT      PG     4 O1G  O2G  O3G  O3* 
CONECT      O1G    2 PG   H1G 
CONECT      O2G    2 PG   H2G 
CONECT      O3G    1 PG  
CONECT      N9A    3 C4A  C8A  C1* 
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 1H6A 2H6A 
CONECT      C5A    3 C4A  C6A  N7A 
CONECT      N7A    2 C5A  C8A 
CONECT      C8A    3 N9A  N7A  H8A 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N9A  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 PG   C3* 
CONECT      O5     2 C5   PD  
CONECT      C5     4 O5   C4  1H5  2H5  
CONECT      C4     4 C5   O4   C3   H4  
CONECT      O4     2 C4   C1  
CONECT      C1     4 O4   C2   N1U  H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C4   C2   O3   H3  
CONECT      O3     2 PB   C3  
CONECT      PD     4 O5   O1D  O2D  O3D 
CONECT      O1D    2 PD   HD1 
CONECT      O2D    2 PD   HD2 
CONECT      O3D    1 PD  
CONECT      N1U    3 C1   C6U  C2U 
CONECT      C6U    3 N1U  C5U  H6U 
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 C6U  C4U  H5U 
xxCONECT      HD1    1 O1D 
xxCONECT      HD2    1 O2D 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6U    1 C6U 
CONECT      H5U    1 C5U 
CONECT      H3U    1 N3U 
xxCONECT      H1B    1 O1B 
xxCONECT      H1A    1 O1A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     HO2*    1 O2* 
CONECT      H1*    1 C1* 
xxCONECT      H1G    1 O1G 
xxCONECT      H2G    1 O2G 
CONECT      H2A    1 C2A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H8A    1 C8A 
END
HET    PUA             77
HETSYN     PUA U-PI-A-PI
HETNAM     PUA ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-
HETNAM   2 PUA PHOSPHATE]-3'-PHOSPHATE]
FORMUL      PUA    C19 H27 N7 O20 P4

RESIDUE   PUB     85
CONECT      CHC    4 C4C  C1D 1HHC 2HHC 
CONECT      NC     2 C1C  C4C 
CONECT      C1C    3 NC   C2C  CHB 
CONECT      C2C    3 C1C  C3C  CAC 
CONECT      C3C    3 C2C  C4C  CMC 
CONECT      C4C    3 CHC  NC   C3C 
CONECT      CMC    4 C3C 1HMC 2HMC 3HMC 
CONECT      CAC    4 C2C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC  CGC 1HBC 2HBC 
CONECT      CGC    3 CBC  O1C  O2C 
CONECT      O1C    1 CGC 
CONECT      O2C    2 CGC 2HOC 
CONECT      ND     3 HND  C1D  C4D 
CONECT      C1D    4 CHC  ND   C2D 1H1D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 ND   C3D  OD  
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CBD    4 CAD 1HBD 2HBD 3HBD 
CONECT      OD     1 C4D 
CONECT      NA     3 HNA  C1A  C4A 
CONECT      C1A    3 NA   C2A  OA  
CONECT      C2A    3 C1A  C3A  CMA 
CONECT      C3A    3 C2A  C4A  CAA 
CONECT      C4A    4 NA   C3A  CHA 1H4A 
CONECT      CMA    4 C2A 1HMA 2HMA 3HMA 
CONECT      CBA    4 CAA 1HBA 2HBA 3HBA 
CONECT      OA     1 C1A 
CONECT      CHA    4 C4A  C1B 1HHA 2HHA 
CONECT      CAA    4 C3A  CBA 1HAA 2HAA 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      NB     3 HNB  C1B  C4B 
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 C1C  C4B 1HHB 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    4 C3B  CBB 1HAB 2HAB 
CONECT      CBB    4 CAB  CGB 1HBB 2HBB 
CONECT      CGB    3 CBB  O1B  O2B 
CONECT      O1B    1 CGB 
CONECT      O2B    2 CGB 2HOB 
CONECT      HND    1 ND  
CONECT      HNA    1 NA  
CONECT      HNB    1 NB  
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1H4A    1 C4A 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     3HBA    1 CBA 
CONECT     1HHA    1 CHA 
CONECT     2HHA    1 CHA 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HHB    1 CHB 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     2HOC    1 O2C 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1HHC    1 CHC 
CONECT     2HHC    1 CHC 
CONECT     1H1D    1 C1D 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT     3HBD    1 CBD 
CONECT     2HOB    1 O2B 
END
HET    PUB             85
HETNAM     PUB PHYCOUROBILIN
FORMUL      PUB    C33 H42 N4 O6

RESIDUE   PUG     35
CONECT      O1     1 C2  
CONECT      C2     3 O1   N3   N1  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   O2   C9  
CONECT      O2     1 C4  
CONECT      N1     3 C2   C8   H1  
CONECT      C8     3 N1   C9   N7  
CONECT      C9     3 C4   C8   N5  
CONECT      N5     3 C9   C6   H5  
CONECT      N7     3 C8   C6   C10 
CONECT      C6     3 N5   N7   O4  
CONECT      O4     1 C6  
CONECT      C10    4 N7   C11 1H10 2H10 
CONECT      C11    4 C10  O19  C12  H11 
CONECT      O19    2 C11  H19 
CONECT      C12    4 C11  O21  C13  H12 
CONECT      O21    2 C12  H21 
CONECT      C13    4 C12  O23  C14  H13 
CONECT      O23    2 C13  H23 
CONECT      C14    4 C13  O26 1H14 2H14 
CONECT      O26    2 C14  H26 
CONECT      H3     1 N3  
CONECT      H1     1 N1  
CONECT      H5     1 N5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H19    1 O19 
CONECT      H12    1 C12 
CONECT      H21    1 O21 
CONECT      H13    1 C13 
CONECT      H23    1 O23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H26    1 O26 
END
HET    PUG             35
HETNAM     PUG 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)
FORMUL      PUG    C10 H14 N4 O7

RESIDUE   PUL    127
CONECT      C12    3 C13  C11  O12 
CONECT      C13    4 C12  C14  O13  H13 
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  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C11    3 C12  C10  C43 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  C8   H9  
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   C42 
CONECT      C6     3 C7   C5   H6  
CONECT      C5     4 C6   C4   O5   H5  
CONECT      C4     3 C5   C41  C3  
CONECT      O12    1 C12 
CONECT      C21    4 C20  O21  C22  H21 
CONECT      O21    3 C21  C1   HC  
CONECT      C43    4 C11 1H43 2H43 3H43 
CONECT      C42    4 C7  1H42 2H42 3H42 
CONECT      C41    4 C4  1H41 2H41 3H41 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     4 C3   C1  1H2C 2H2C 
CONECT      C1     3 O21  C2   O1  
CONECT      O1     1 C1  
CONECT      O5     2 C5   HB  
CONECT      O13    2 C13  HA  
CONECT      C22    4 C21  C23  C44  H22 
CONECT      C23    4 C22  C24  O23  H23 
CONECT      C24    4 C23  C25  C45  H24 
CONECT      C25    3 C24  C26  O25 
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 C29  C31  H30 
CONECT      C31    3 C30  C32  H31 
CONECT      C44    4 C22 1H44 2H44 3H44 
CONECT      O23    2 C23  HD  
CONECT      O25    1 C25 
CONECT      C32    4 C31  O32  C33  H32 
CONECT      O32    2 C32  HE  
CONECT      C33    4 C32  O33  C34  H33 
CONECT      O33    2 C33  C35 
CONECT      C35    4 O33  O35  C36  H35 
CONECT      C45    4 C24 1H45 2H45 3H45 
CONECT      O35    2 C35  C39 
CONECT      C39    4 O35  C38  C40  H39 
CONECT      C38    4 C39  C37  O38  H38 
CONECT      C37    4 C38  C36  O37  H37 
CONECT      C36    4 C35  C37  O36  H36 
CONECT      C46    4 O36 1H46 2H46 3H46 
CONECT      O36    2 C36  C46 
CONECT      O37    2 C37  HF  
CONECT      O38    2 C38  C47 
CONECT      C47    4 O38 1H47 2H47 3H47 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      HA     1 O13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT      H10    1 C10 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H5     1 C5  
CONECT      HB     1 O5  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H3     1 C3  
CONECT      HC     1 O21 
CONECT      H22    1 C22 
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H23    1 C23 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      H24    1 C24 
CONECT      HD     1 O23 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
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      HE     1 O32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H39    1 C39 
CONECT      H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H37    1 C37 
CONECT      HF     1 O37 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
END
HET    PUL            127
HETSYN     PUL PULVOMYCIN
HETNAM     PUL (1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,
HETNAM   2 PUL 14E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-
HETNAM   3 PUL 11,22-DIOXOOXACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-
HETNAM   4 PUL YL]-2,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-
HETNAM   5 PUL TRIEN-1-YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-
HETNAM   6 PUL GALACTOPYRANOSIDE
FORMUL      PUL    C47 H67 O13

RESIDUE   PUR     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   H6  
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     3 N7   N9   H8  
CONECT      N9     3 C4   C8   C1* 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* *HO2 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      HN7    1 N7  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
END
HET    PUR             31
HETNAM     PUR PURINE RIBOSIDE
FORMUL      PUR    C10 H13 N4 O4 1+

RESIDUE   PUT     18
CONECT      N2     3 C4  1HN2 2HN2 
CONECT      C4     4 N2   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2   N1  1H1  2H1  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    PUT             18
HETSYN     PUT PUTRESCINE
HETNAM     PUT 1,4-DIAMINOBUTANE
FORMUL      PUT    C4 H12 N2

RESIDUE   PUX     43
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  N2  1H15 2H15 
CONECT      N2     3 C15  C12  C10 
CONECT      C12    3 N2   N4   C11 
CONECT      N4     2 C12  C14 
CONECT      C14    3 N4   N3   F   
CONECT      N3     2 C14  C13 
CONECT      C11    3 C12  C13  N1  
CONECT      C13    3 N3   C11  N5  
CONECT      N5     3 C13 1H5N 2H5N 
CONECT      N1     2 C11  C10 
CONECT      C10    3 N2   N1   C9  
CONECT      C9     4 C10  C1  1H9C 2H9C 
CONECT      C1     3 C9   C6   C2  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   O3   C4  
CONECT      C2     3 C1   C3   H2  
CONECT      O3     2 C5   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C5   C3   O1  
CONECT      O1     2 C4   C7  
CONECT      C7     4 O3   O1  1H7C 2H7C 
CONECT      F      1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
END
HET    PUX             43
HETNAM     PUX 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-
HETNAM   2 PUX PURIN-6-YLAMINE
FORMUL      PUX    C17 H18 N5 O2 F1

RESIDUE   PUY     63
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CD2    3 CG   HD2  CE2 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CE2    3 CD2  HE2  CZ  
CONECT      CZ     3 CE1  CE2  OM  
CONECT      O      1 C   
CONECT      OM     2 CZ   CMZ 
CONECT      CMZ    4 OM  1HMZ 2HMZ 3HMZ 
CONECT      C      3 CA   O    N3* 
CONECT      O5*    2 H5*  C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N9   C2* 
CONECT      N9     3 C1*  C8   C4  
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   C5   N6  
CONECT      N6     3 C6   C9   C10 
CONECT      C9     4 N6  1H9  2H9  3H9  
CONECT      C10    4 N6  1H10 2H10 3H10 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2*  H1  
CONECT      C3*    4 C4*  C2*  H3*  N3* 
CONECT      N3*    3 C    C3*  H3  
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3     1 N3* 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT     1HMZ    1 CMZ 
CONECT     2HMZ    1 CMZ 
CONECT     3HMZ    1 CMZ 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    PUY             63
HETNAM     PUY PUROMYCIN
FORMUL      PUY    C22 H29 N7 O5

RESIDUE   PUZ     47
CONECT      C19    2 C18  H19 
CONECT      C18    2 C19  C17 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  N2  1H15 2H15 
CONECT      N2     3 C15  C12  C10 
CONECT      C12    3 N2   N4   C11 
CONECT      N4     2 C12  C14 
CONECT      C11    3 C12  C13  N1  
CONECT      C13    3 C11  N5   N3  
CONECT      N5     3 C13 1H5N 2H5N 
CONECT      N3     2 C13  C14 
CONECT      C14    3 N4   N3   F1  
CONECT      F1     1 C14 
CONECT      N1     2 C11  C10 
CONECT      C10    3 N2   N1   C9  
CONECT      C9     4 C10  C1  1H9C 2H9C 
CONECT      C1     3 C9   C2   C6  
CONECT      C2     3 C1   O2   C3  
CONECT      O2     2 C2   C7  
CONECT      C7     4 O2  1H7C 2H7C 3H7C 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   O5  
CONECT      C6     3 C1   C5   H6  
CONECT      O5     2 C5   C8  
CONECT      C8     4 O5  1H8C 2H8C 3H8C 
CONECT      H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H4     1 C4  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
END
HET    PUZ             47
HETNAM     PUZ 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-
HETNAM   2 PUZ YLAMINE
FORMUL      PUZ    C19 H20 N5 O2 F1

RESIDUE   PVA     21
CONECT      C1     4 C2   P    N    H1  
CONECT      C2     4 C1   C3   CM   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      CM     4 C2  1HM  2HM  3HM  
CONECT      N      3 C1  1HN  2HN  
CONECT      P      4 C1   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PVA             21
HETNAM     PVA 1-AMINO-2-METHYL-PROPYLPHOSPHONIC ACID
FORMUL      PVA    C4 H12 N1 O3 P1

RESIDUE   PVB     55
CONECT      N1     2 C2   C6  
CONECT      C9     4 N9   C11  C10  H9  
CONECT      N9     3 C9   C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   N2  
CONECT      C6     3 N1   C5   N6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N6     3 C6   C1A  HN6 
CONECT      C1A    3 N6   C2A  C6A 
CONECT      C2A    3 C1A  C3A  H2A 
CONECT      C3A    3 C2A  C4A  H3A 
CONECT      C4A    3 C3A  C5A  CX  
CONECT      C5A    3 C4A CL1   C6A 
CONECT     CL1     1 C5A 
CONECT      C6A    3 C1A  C5A  H6A 
CONECT      CX     3 C4A  OX1  OX2 
CONECT      OX1    2 CX   HO1 
CONECT      OX2    1 CX  
CONECT      N2     3 C2   C12  HN2 
CONECT      C12    4 N2   C13  C15  H12 
CONECT      C13    4 C12  C16  C14  H13 
CONECT      C16    4 C13 1H16 2H16 3H16 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C12  O1  1H15 2H15 
CONECT      O1     2 C15  HO  
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      HN6    1 N6  
xxCONECT      HO1    1 OX1 
CONECT      HN2    1 N2  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HO     1 O1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H6A    1 C6A 
END
HET    PVB             55
HETNAM     PVB PURVALANOL
FORMUL      PVB    C20 H25 N6 O3 CL1

RESIDUE   PVD    179
CONECT      N1     3 C2   C14  C9  
CONECT      C2     4 N1   N11  C3   H2  
CONECT      C3     3 C2   C4   N17 
CONECT      C4     3 C3   C10  H4  
CONECT      C5     3 C10  C6   H5  
CONECT      C6     3 C5   O25  C7  
CONECT      C7     3 C6   O26  C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 N1   C8   C10 
CONECT      C10    3 C4   C5   C9  
CONECT      N11    3 C2   C12  H11 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 N1   C13  C15  H14 
CONECT      C15    3 C14  N27  O16 
CONECT      O16    1 C15 
CONECT      N17    3 C3   C18  H17 
CONECT      C18    3 N17  O19  C20 
CONECT      O19    1 C18 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  O23  O24 
CONECT      O23    2 C22  H23 
CONECT      O24    1 C22 
CONECT      O25    2 C6   H25 
CONECT      O26    2 C7   H26 
CONECT      N27    3 C15  C28  H27 
CONECT      C28    4 N27  C31  C29  H28 
CONECT      C29    4 C28  O30 1H29 2H29 
CONECT      O30    2 C29  H30 
CONECT      C31    3 C28  N33  O32 
CONECT      O32    1 C31 
CONECT      N33    3 C31  C34  H33 
CONECT      C34    4 N33  C42  C35  H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  N38 1H37 2H37 
CONECT      N38    3 C37  C39  H38 
CONECT      C39    3 N38  N40  N41 
CONECT      N40    3 C39 1H40 2H40 
CONECT      N41    2 C39  H41 
CONECT      C42    3 C34  N44  O43 
CONECT      O43    1 C42 
CONECT      N44    3 C42  C45  H44 
CONECT      C45    4 N44  C48  C46  H45 
CONECT      C46    4 C45  O47 1H46 2H46 
CONECT      O47    2 C46  H47 
CONECT      C48    3 C45  N50  O49 
CONECT      O49    1 C48 
CONECT      N50    3 C48  C52  H50 
CONECT      C52    4 N50  C61  C53  H52 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  C55 1H54 2H54 
CONECT      C55    4 C54  N56 1H55 2H55 
CONECT      N56    3 C55  O57  C58 
CONECT      O57    2 N56  H57 
CONECT      C58    3 N56  O59  H58 
CONECT      O59    1 C58 
CONECT      C61    3 C52  N63  O62 
CONECT      O62    1 C61 
CONECT      N63    3 C61  C64  H63 
CONECT      C64    4 N63  C70  C65  H64 
CONECT      C65    4 C64  C66 1H65 2H65 
CONECT      C66    4 C65  C67 1H66 2H66 
CONECT      C67    4 C66  C68 1H67 2H67 
CONECT      C68    4 C67  N69 1H68 2H68 
CONECT      N69    3 C68  C95  H69 
CONECT      C70    3 C64  N72  O71 
CONECT      O71    1 C70 
CONECT      N72    3 C70  C73  H72 
CONECT      C73    4 N72  C81  C74  H73 
CONECT      C74    4 C73  C75 1H74 2H74 
CONECT      C75    4 C74  C76 1H75 2H75 
CONECT      C76    4 C75  N77 1H76 2H76 
CONECT      N77    3 C76  O78  C79 
CONECT      O78    2 N77  H78 
CONECT      C79    3 N77  O80  H79 
CONECT      O80    1 C79 
CONECT      C81    3 C73  N83  O82 
CONECT      O82    1 C81 
CONECT      N83    3 C81  C84  H83 
CONECT      C84    4 N83  C88  C85  H84 
CONECT      C85    4 C84  C87  O86  H85 
CONECT      O86    2 C85  H86 
CONECT      C87    4 C85 1H87 2H87 3H87 
CONECT      C88    3 C84  N90  O89 
CONECT      O89    1 C88 
CONECT      N90    3 C88  C91  H90 
CONECT      C91    4 N90  C92  C95  H91 
CONECT      C92    4 C91  C94  O93  H92 
CONECT      O93    2 C92  H93 
CONECT      C94    4 C92 1H94 2H94 3H94 
CONECT      C95    3 N69  C91  O96 
CONECT      O96    1 C95 
CONECT     1H94    1 C94 
CONECT     2H94    1 C94 
CONECT     3H94    1 C94 
CONECT      H92    1 C92 
CONECT      H93    1 O93 
CONECT      H91    1 C91 
CONECT      H90    1 N90 
CONECT      H84    1 C84 
CONECT      H83    1 N83 
CONECT      H73    1 C73 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT     1H76    1 C76 
CONECT     2H76    1 C76 
CONECT      H78    1 O78 
CONECT      H79    1 C79 
CONECT      H72    1 N72 
CONECT      H64    1 C64 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT      H69    1 N69 
CONECT      H63    1 N63 
CONECT      H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT      H57    1 O57 
CONECT      H58    1 C58 
CONECT      H50    1 N50 
CONECT      H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT      H47    1 O47 
CONECT      H44    1 N44 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 N38 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT      H41    1 N41 
CONECT      H33    1 N33 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H30    1 O30 
CONECT      H27    1 N27 
CONECT      H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 N11 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H25    1 O25 
CONECT      H26    1 O26 
CONECT      H8     1 C8  
CONECT      H4     1 C4  
CONECT      H17    1 N17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
xxCONECT      H23    1 O23 
CONECT      H85    1 C85 
CONECT     1H87    1 C87 
CONECT     2H87    1 C87 
CONECT     3H87    1 C87 
CONECT      H86    1 O86 
END
HET    PVD            179
HETSYN     PVD PYOVERDINE-CHROMOPHORE
HETNAM     PVD N-({(1R,4AR)-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-
HETNAM   2 PVD DIHYDROXY-2,3,4,4A-TETRAHYDRO-1H-PYRIMIDO[1,2-A]
HETNAM   3 PVD QUINOLIN-1-YL}CARBONYL)SERYLARGINYLSERYL-N~5~-FORMYL-
HETNAM   4 PVD N~1~-[9-{3-[FORMYL(HYDROXY)AMINO]PROPYL}-3,6-BIS(1-
HETNAM   5 PVD HYDROXYETHYL)-2,5,8,11-TETRAOXO-1,4,7,10-
HETNAM   6 PVD TETRAAZACYCLOHEXADECAN-12-YL]-N~5~-HYDROXYORNITHINAMIDE
FORMUL      PVD    C55 H85 N17 O22

RESIDUE   PVH     24
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OE  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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      OE     2 C    CM  
CONECT      CM     4 OE  1HM  2HM  3HM  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 ND1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 NE2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    PVH             24
HETNAM     PVH HISTIDINE-METHYL-ESTER
FORMUL      PVH    C7 H12 N3 O2 1+

RESIDUE   PVL      8
CONECT      O2     1 C2  
CONECT      C2     3 O2   C3   C1  
CONECT      C3     2 C2   O3  
CONECT      O3     1 C3  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    PVL              8
HETNAM     PVL PYRUVOYL GROUP
FORMUL      PVL    C3 H3 O2

RESIDUE   PVN     84
CONECT      C31    4 C32  C3   H31  OXT 
CONECT      C32    4 C31 3H32 1H32 2H32 
CONECT      C3     3 C31  C4   C2  
CONECT      C2     3 C3   C21  C1  
CONECT      C21    4 C2  2H21 3H21 1H21 
CONECT      C1     3 C2   O1   N1  
CONECT      O1     1 C1  
CONECT      N1     3 C1   C4   HN1 
CONECT      C4     4 C3   N1   C5   HC4 
CONECT      C5     4 C4   C6  2H5C 1H5C 
CONECT      C6     3 C5   C7   N2  
CONECT      C7     3 C6   C41  C8  
CONECT      C41    4 C7  1H41 2H41 3H41 
CONECT      N2     3 C6   C9   HN2 
CONECT      C9     3 N2   C8   C10 
CONECT      C8     3 C7   C9   C51 
CONECT      C51    4 C8   C52 1H51 2H51 
CONECT      C52    4 C51  C53 2H52 1H52 
CONECT      C53    3 C52  O54  O55 
CONECT      O54    2 C53  H54 
CONECT      O55    1 C53 
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12  N3  
CONECT      C12    3 C11  C61  C13 
CONECT      C61    4 C12 1H61 2H61  C62 
CONECT      C62    4 C61 1H62 2H62  C63 
CONECT      C63    3 C62  O65  O64 
CONECT      O64    1 C63 
CONECT      O65    2 C63  H65 
CONECT      N3     2 C11  C14 
CONECT      C14    3 N3   C13  C15 
CONECT      C13    3 C12  C14  C71 
CONECT      C71    4 C13 3H71 1H71 2H71 
CONECT      C15    3 C14 1H15  C16 
CONECT      C16    3 C15  C17  N4  
CONECT      C17    3 C16  C81  C18 
CONECT      C81    4 C17 1H81 2H81 3H81 
CONECT      N4     3 C16  HN4  C19 
CONECT      C19    3 N4   O19  C18 
CONECT      O19    1 C19 
CONECT      C18    3 C17  C19  C91 
CONECT      C91    4 C18 1H91 2H91  C92 
CONECT      C92    4 C91 1H92 2H92 3H92 
CONECT      OXT    2 C31  HXT 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      HC4    1 C4  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      HN1    1 N1  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      HN2    1 N2  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H10    1 C10 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
xxCONECT      H54    1 O54 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
xxCONECT      H65    1 O65 
CONECT     1H15    1 C15 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     3H71    1 C71 
CONECT      HN4    1 N4  
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT     3H81    1 C81 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     3H92    1 C92 
CONECT      H31    1 C31 
CONECT     3H32    1 C32 
CONECT      HXT    1 OXT 
END
HET    PVN             84
HETNAM     PVN PHYCOVIOLOBILIN
FORMUL      PVN    C33 H40 N4 O7

RESIDUE   PX1     36
CONECT      C1     3 C    C2   C11 
CONECT      C      3 C1   O    H   
CONECT      O      2 C    HA  
CONECT      C2     3 C1   N2   C3  
CONECT      N2     2 C2   H2  
CONECT      C3     3 C2   O3   C4  
CONECT      O3     1 C3  
CONECT      C4     3 C3   C12  C15 
CONECT      O5     2 C12  C13 
CONECT      C6     3 C7   C13  C16 
CONECT      C7     3 C6   C8   N7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C*   C14 
CONECT      C*     3 C9   O*   H9  
CONECT      O*     1 C*  
CONECT      N10    2 C11  C14 
CONECT      C11    3 C1   N10  C12 
CONECT      C12    3 C4   O5   C11 
CONECT      C13    3 O5   C6   C14 
CONECT      C14    3 C9   N10  C13 
CONECT      C15    4 C4  1H15 2H15 3H15 
CONECT      C16    4 C6  1H16 2H16 3H16 
CONECT      N7     3 C7  1H7N 2H7N 
CONECT      H      1 C   
CONECT      HA     1 O   
CONECT      H2     1 N2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H8     1 C8  
CONECT     1H7N    1 N7  
CONECT     2H7N    1 N7  
CONECT      H9     1 C*  
END
HET    PX1             36
HETNAM     PX1 (1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL
HETNAM   2 PX1 -3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE
FORMUL      PX1    C16 H13 N3 O4

RESIDUE   PX2     88
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O3     2 P1   H1  
CONECT      O4     2 P1   C1  
CONECT      C1     4 O4   H2   H3   C2  
CONECT      C2     4 C1   H4   O7   C3  
CONECT      C3     4 C2   H5   H6   O5  
CONECT      O5     2 C3   C4  
CONECT      C4     3 O5   O6   C5  
CONECT      O6     1 C4  
CONECT      C5     4 C4   H7   H8   C6  
CONECT      C6     4 C5   H9   H10  C7  
CONECT      C7     4 C6   H11  H12  C8  
CONECT      C8     4 C7   H13  H14  C9  
CONECT      C9     4 C8   H15  H16  C10 
CONECT      C10    4 C9   H17  H18  C11 
CONECT      C11    4 C10  H19  H20  C12 
CONECT      C12    4 C11  H21  H22  C13 
CONECT      C13    4 C12  H23  H24  C14 
CONECT      C14    4 C13  H25  H26  C15 
CONECT      C15    4 C14  H27  H28  H29 
CONECT      O7     2 C2   C16 
CONECT      C16    3 O7   O8   C17 
CONECT      O8     1 C16 
CONECT      C17    4 C16  H30  H31  C18 
CONECT      C18    4 C17  H32  H33  C19 
CONECT      C19    4 C18  H34  H35  C20 
CONECT      C20    4 C19  H36  H37  C21 
CONECT      C21    4 C20  H38  H39  C22 
CONECT      C22    4 C21  H40  H41  C23 
CONECT      C23    4 C22  H42  H43  C24 
CONECT      C24    4 C23  H44  H45  C25 
CONECT      C25    4 C24  H46  H47  C26 
CONECT      C26    4 C25  H48  H49  C27 
CONECT      C27    4 C26  H50  H51  H52 
xxCONECT      H1     1 O3  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
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      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 C27 
CONECT      H52    1 C27 
CONECT      H5     1 C3  
CONECT      H6     1 C3  
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 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 C15 
END
HET    PX2             88
HETNAM     PX2 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PX2    C27 H52 O8 P1

RESIDUE   PX4    118
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O4   O3  
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3   C2   H1   H2  
CONECT      C2     4 C1   N1   H3   H4  
CONECT      N1     4 C2   C3   C4   C5  
CONECT      C3     4 N1   H5   H6   H7  
CONECT      C4     4 N1   H8   H9   H10 
CONECT      C5     4 N1   H11  H12  H13 
CONECT      O4     2 P1   C6  
CONECT      C6     4 O4   C7   H14  H15 
CONECT      C7     4 C6   C8   O7   H16 
CONECT      C8     4 C7   O5   H17  H18 
CONECT      O5     2 C8   C9  
CONECT      C9     3 O5   C10  O6  
CONECT      O6     1 C9  
CONECT      C10    4 C9   C11  H19  H20 
CONECT      C11    4 C10  C12  H21  H22 
CONECT      C12    4 C11  C13  H23  H24 
CONECT      C13    4 C12  C14  H25  H26 
CONECT      C14    4 C13  C15  H27  H28 
CONECT      C15    4 C14  C16  H29  H30 
CONECT      C16    4 C15  C17  H31  H32 
CONECT      C17    4 C16  C18  H33  H34 
CONECT      C18    4 C17  C19  H35  H36 
CONECT      C19    4 C18  C20  H37  H38 
CONECT      C20    4 C19  C21  H39  H40 
CONECT      C21    4 C20  C22  H41  H42 
CONECT      C22    4 C21  H43  H44  H45 
CONECT      O7     2 C7   C23 
CONECT      C23    3 O7   O8   C24 
CONECT      O8     1 C23 
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  C30  H56  H57 
CONECT      C30    4 C29  C31  H58  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  H70  H71  H72 
CONECT      H43    1 C22 
CONECT      H44    1 C22 
CONECT      H45    1 C22 
CONECT      H41    1 C21 
CONECT      H42    1 C21 
CONECT      H39    1 C20 
CONECT      H40    1 C20 
CONECT      H37    1 C19 
CONECT      H38    1 C19 
CONECT      H35    1 C18 
CONECT      H36    1 C18 
CONECT      H33    1 C17 
CONECT      H34    1 C17 
CONECT      H31    1 C16 
CONECT      H32    1 C16 
CONECT      H29    1 C15 
CONECT      H30    1 C15 
CONECT      H27    1 C14 
CONECT      H28    1 C14 
CONECT      H25    1 C13 
CONECT      H26    1 C13 
CONECT      H23    1 C12 
CONECT      H24    1 C12 
CONECT      H21    1 C11 
CONECT      H22    1 C11 
CONECT      H19    1 C10 
CONECT      H20    1 C10 
CONECT      H17    1 C8  
CONECT      H18    1 C8  
CONECT      H16    1 C7  
CONECT      H14    1 C6  
CONECT      H15    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 C3  
CONECT      H7     1 C3  
CONECT      H8     1 C4  
CONECT      H9     1 C4  
CONECT      H10    1 C4  
CONECT      H11    1 C5  
CONECT      H12    1 C5  
CONECT      H13    1 C5  
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 C30 
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 C36 
END
HET    PX4            118
HETNAM     PX4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PX4    C36 H72 N1 O8 P1

RESIDUE   PX6    112
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O3     2 P1   H1  
CONECT      O4     2 P1   C1  
CONECT      C1     4 O4   H2   H3   C2  
CONECT      C2     4 C1   H4   O7   C3  
CONECT      C3     4 C2   H5   H6   O5  
CONECT      O5     2 C3   C4  
CONECT      C4     3 O5   O6   C5  
CONECT      O6     1 C4  
CONECT      C5     4 C4   H7   H8   C6  
CONECT      C6     4 C5   H9   H10  C7  
CONECT      C7     4 C6   H11  H12  C8  
CONECT      C8     4 C7   H13  H14  C9  
CONECT      C9     4 C8   H15  H16  C10 
CONECT      C10    4 C9   H17  H18  C11 
CONECT      C11    4 C10  H19  H20  C12 
CONECT      C12    4 C11  H21  H22  C13 
CONECT      C13    4 C12  H23  H24  C14 
CONECT      C14    4 C13  H25  H26  C15 
CONECT      C15    4 C14  H27  H28  C16 
CONECT      C16    4 C15  H29  H30  C17 
CONECT      C17    4 C16  H31  H32  C18 
CONECT      C18    4 C17  H33  H34  C19 
CONECT      C19    4 C18  H35  H36  H37 
CONECT      O7     2 C2   C20 
CONECT      C20    3 O7   O8   C21 
CONECT      O8     1 C20 
CONECT      C21    4 C20  H38  H39  C22 
CONECT      C22    4 C21  H40  H41  C23 
CONECT      C23    4 C22  H42  H43  C24 
CONECT      C24    4 C23  H44  H45  C25 
CONECT      C25    4 C24  H46  H47  C26 
CONECT      C26    4 C25  H48  H49  C27 
CONECT      C27    4 C26  H50  H51  C28 
CONECT      C28    4 C27  H52  H53  C29 
CONECT      C29    4 C28  H54  H55  C30 
CONECT      C30    4 C29  H56  H57  C31 
CONECT      C31    4 C30  H58  H59  C32 
CONECT      C32    4 C31  H60  H61  C33 
CONECT      C33    4 C32  H62  H63  C34 
CONECT      C34    4 C33  H64  H65  C35 
CONECT      C35    4 C34  H66  H67  H68 
xxCONECT      H1     1 O3  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
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      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 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 C35 
CONECT      H5     1 C3  
CONECT      H6     1 C3  
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 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 C19 
CONECT      H36    1 C19 
CONECT      H37    1 C19 
END
HET    PX6            112
HETNAM     PX6 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PX6    C35 H68 O8 P1

RESIDUE   PX8    124
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O3     2 P1   H1  
CONECT      O4     2 P1   C1  
CONECT      C1     4 O4   H2   H3   C2  
CONECT      C2     4 C1   H4   O7   C3  
CONECT      C3     4 C2   H5   H6   O5  
CONECT      O5     2 C3   C4  
CONECT      C4     3 O5   O6   C5  
CONECT      O6     1 C4  
CONECT      C5     4 C4   H7   H8   C6  
CONECT      C6     4 C5   H9   H10  C7  
CONECT      C7     4 C6   H11  H12  C8  
CONECT      C8     4 C7   H13  H14  C9  
CONECT      C9     4 C8   H15  H16  C10 
CONECT      C10    4 C9   H17  H18  C11 
CONECT      C11    4 C10  H19  H20  C12 
CONECT      C12    4 C11  H21  H22  C13 
CONECT      C13    4 C12  H23  H24  C14 
CONECT      C14    4 C13  H25  H26  C15 
CONECT      C15    4 C14  H27  H28  C16 
CONECT      C16    4 C15  H29  H30  C17 
CONECT      C17    4 C16  H31  H32  C18 
CONECT      C18    4 C17  H33  H34  C19 
CONECT      C19    4 C18  H35  H36  C20 
CONECT      C20    4 C19  H37  H38  C21 
CONECT      C21    4 C20  H39  H40  H41 
CONECT      O7     2 C2   C22 
CONECT      C22    3 O7   O8   C23 
CONECT      O8     1 C22 
CONECT      C23    4 C22  H42  H43  C24 
CONECT      C24    4 C23  H44  H45  C25 
CONECT      C25    4 C24  H46  H47  C26 
CONECT      C26    4 C25  H48  H49  C27 
CONECT      C27    4 C26  H50  H51  C28 
CONECT      C28    4 C27  H52  H53  C29 
CONECT      C29    4 C28  H54  H55  C30 
CONECT      C30    4 C29  H56  H57  C31 
CONECT      C31    4 C30  H58  H59  C32 
CONECT      C32    4 C31  H60  H61  C33 
CONECT      C33    4 C32  H62  H63  C34 
CONECT      C34    4 C33  H64  H65  C35 
CONECT      C35    4 C34  H66  H67  C36 
CONECT      C36    4 C35  H68  H69  C37 
CONECT      C37    4 C36  H70  H71  C38 
CONECT      C38    4 C37  H72  H73  C39 
CONECT      C39    4 C38  H74  H75  H76 
xxCONECT      H1     1 O3  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
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 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 C37 
CONECT      H72    1 C38 
CONECT      H73    1 C38 
CONECT      H74    1 C39 
CONECT      H75    1 C39 
CONECT      H76    1 C39 
CONECT      H5     1 C3  
CONECT      H6     1 C3  
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 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 C19 
CONECT      H36    1 C19 
CONECT      H37    1 C20 
CONECT      H38    1 C20 
CONECT      H39    1 C21 
CONECT      H40    1 C21 
CONECT      H41    1 C21 
END
HET    PX8            124
HETNAM     PX8 1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PX8    C39 H76 O8 P1

RESIDUE   PXA     33
CONECT      C1     3 C2   C    C11 
CONECT      C      3 C1   O    H   
CONECT      O      1 C   
CONECT      C2     3 C1   C3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     1 C3  
CONECT      C4     3 C3   C12  C15 
CONECT      O5     2 C12  C13 
CONECT      C6     3 C7   C13  C16 
CONECT      C7     3 C6   N8   H7  
CONECT      N8     2 C7   C9  
CONECT      C9     3 N8   C14  C*  
CONECT      C*     3 C9   O*   H*  
CONECT      O*     1 C*  
CONECT      N10    2 C11  C14 
CONECT      C11    3 C1   N10  C12 
CONECT      C12    3 C4   O5   C11 
CONECT      C13    3 O5   C6   C14 
CONECT      C14    3 C9   N10  C13 
CONECT      C15    4 C4  1H15 2H15 3H15 
CONECT      C16    4 C6  1H16 2H16 3H16 
CONECT      H      1 C   
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H7     1 C7  
CONECT      H*     1 C*  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    PXA             33
HETSYN     PXA (8-AZA)PHENOXAZINE
HETNAM     PXA 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-
HETNAM   2 PXA OXO(8-AZA)PHENOXAZINE
FORMUL      PXA    C15 H11 N3 O4

RESIDUE   PXF     34
CONECT      C1     3 C2   C    C11 
CONECT      C      3 C1   O    H   
CONECT      O      1 C   
CONECT      C2     3 C1   C3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     1 C3  
CONECT      C4     3 C3   C12  C15 
CONECT      O5     2 C12  C13 
CONECT      C6     3 C7   C13  C16 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   F8  
CONECT      F8     1 C8  
CONECT      C9     3 C8   C14  C*  
CONECT      C*     3 C9   O*   H*  
CONECT      O*     1 C*  
CONECT      N10    2 C11  C14 
CONECT      C11    3 C1   N10  C12 
CONECT      C12    3 C4   O5   C11 
CONECT      C13    3 O5   C6   C14 
CONECT      C14    3 C9   N10  C13 
CONECT      C15    4 C4  1H15 2H15 3H15 
CONECT      C16    4 C6  1H16 2H16 3H16 
CONECT      H      1 C   
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H7     1 C7  
CONECT      H*     1 C*  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    PXF             34
HETSYN     PXF 8-FLOURO-PHENOXAZINE
HETNAM     PXF 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-
HETNAM   2 PXF FLUORO-3-OXOPHENOXAZINE
FORMUL      PXF    C16 H11 N2 O4 F1

RESIDUE   PXG     42
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C5     3 C6   C5A  C4  
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   OP4 1H5A 2H5A 
CONECT      OP4    2 C5A  P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    2 P   1HOP 
CONECT      OP2    2 P   2HOP 
CONECT      OP3    1 P   
CONECT      C4     3 C3   C5   C4A 
CONECT      C4A    4 C4   N9  1H4A 2H4A 
CONECT      C7     3 C8   O2   O8  
CONECT      C8     3 C7   C9   C13 
CONECT      O2     2 C7   HO2 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  N9  
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C8   C12  H13 
CONECT      O8     1 C7  
CONECT      N9     3 C4A  C10  HN9 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT     1HOP    1 OP1 
xxCONECT     2HOP    1 OP2 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
xxCONECT      HO2    1 O2  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      HN9    1 N9  
END
HET    PXG             42
HETNAM     PXG 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID
FORMUL      PXG    C15 H17 N2 O7 P1

RESIDUE   PXI     76
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   O1   C24  H3  
CONECT      O1     3 C3   C4   H1  
CONECT      C4     3 O1   O2   C5  
CONECT      O2     1 C4  
CONECT      C5     4 C4   C6   C7   H5  
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
CONECT      C7     4 C5   O3   H7   C16 
CONECT      O3     2 C7   C8  
CONECT      C8     4 O3   O4   C15  H8  
CONECT      O4     2 C8   C9  
CONECT      C9     4 O4   C10  C11  H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  N1   C15  H12 
CONECT      N1     3 C12  C13  C14 
CONECT      C13    4 N1  1H13 2H13 3H13 
CONECT      C14    4 N1  1H14 2H14 3H14 
CONECT      C15    4 C8   C12  O5   H15 
CONECT      O5     2 C15  HA  
CONECT      C16    4 C7   C17  C18  H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C16  C19 1H18 2H18 
CONECT      C19    4 C18  C20  C21  H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    3 C19  O6   C22 
CONECT      O6     1 C21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    4 C3   C23  C25  H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H3     1 C3  
CONECT      H1     1 O1  
CONECT      H24    1 C24 
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT      H7     1 C7  
CONECT      H16    1 C16 
CONECT      H8     1 C8  
CONECT      H15    1 C15 
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HA     1 O5  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    PXI             76
HETNAM     PXI 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-
HETNAM   2 PXI PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-
HETNAM   3 PXI TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
FORMUL      PXI    C25 H44 N1 O6

RESIDUE   PXL     21
CONECT      OP4    2 C5A  HP4 
CONECT      C5A    4 OP4  C5  1H5A 2H5A 
CONECT      C5     3 C5A  C6   C4  
CONECT      C6     3 C5   N1   H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C2A  C3  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C5   C3   C4A 
CONECT      C4A    3 C4   O4A  H4A 
CONECT      O4A    1 C4A 
CONECT      O3     2 C3   HO3 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      HP4    1 OP4 
CONECT      H4A    1 C4A 
CONECT      HO3    1 O3  
END
HET    PXL             21
HETSYN     PXL PYRIDOXAL
HETNAM     PXL 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE
FORMUL      PXL    C8 H9 N1 O3

RESIDUE   PXM     24
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C5   C4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C5A    4 C5  1H5A 2H5A  O5  
CONECT      O5     2 C5A  HO5 
CONECT      C6     3 N1   C5   H6  
CONECT      C4A    4 C4  1H4A 2H4A  N4  
CONECT      N4     3 C4A 1HN4 2HN4 
CONECT      HO3    1 O3  
CONECT      H6     1 C6  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      HO5    1 O5  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
END
HET    PXM             24
HETSYN     PXM PYRIDOXAMINE
HETNAM     PXM 4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL
FORMUL      PXM    C8 H12 N2 O2

RESIDUE   PXP     28
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   O4A 1H4A 2H4A 
CONECT      O4A    2 C4A 4HOA 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     4HOA    1 O4A 
END
HET    PXP             28
HETNAM     PXP PYRIDOXINE-5'-PHOSPHATE
FORMUL      PXP    C8 H12 N1 O6 P1

RESIDUE   PXY     18
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'    4 C1  1H1' 2H1' 3H1' 
CONECT      C4'    4 C4  1H4' 2H4' 3H4' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     3H1'    1 C1' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     3H4'    1 C4' 
END
HET    PXY             18
HETNAM     PXY PARA-XYLENE
FORMUL      PXY    C8 H10

RESIDUE   PXZ     34
CONECT      C1     3 C2   C    C11 
CONECT      C      3 C1   O    H   
CONECT      O      1 C   
CONECT      C2     3 C1   C3   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     1 C3  
CONECT      C4     3 C3   C12  C15 
CONECT      O5     2 C12  C13 
CONECT      C6     3 C7   C13  C16 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C14  C*  
CONECT      C*     3 C9   O*   H*  
CONECT      O*     1 C*  
CONECT      N10    2 C11  C14 
CONECT      C11    3 C1   N10  C12 
CONECT      C12    3 C4   O5   C11 
CONECT      C13    3 O5   C6   C14 
CONECT      C14    3 C9   N10  C13 
CONECT      C15    4 C4  1H15 2H15 3H15 
CONECT      C16    4 C6  1H16 2H16 3H16 
CONECT      H      1 C   
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H*     1 C*  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    PXZ             34
HETSYN     PXZ PHENOXAZINE
HETNAM     PXZ 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-
HETNAM   2 PXZ PHENOXAZIN-3-ONE
FORMUL      PXZ    C16 H12 N2 O4

RESIDUE   PY1     33
CONECT      C1     3 C2   C5   C8  
CONECT      C2     3 C1   N3   C10 
CONECT      N3     2 C2   N4  
CONECT      N4     3 N3   HN4  C5  
CONECT      C5     3 C1   N4   H5  
CONECT      C8     3 C1   C21  C25 
CONECT      C10    3 C2   C16  N12 
CONECT      N12    2 C10  C13 
CONECT      C13    3 N12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C10  C15  H16 
CONECT      C21    3 C8   C28  C22 
CONECT      C22    3 C21  C31  N23 
CONECT      N23    2 C22  C24 
CONECT      C24    3 N23  H24  C25 
CONECT      C25    3 C8   C24  H25 
CONECT      C28    3 C21  H28  C29 
CONECT      C29    3 C28  H29  C30 
CONECT      C30    3 C29  H30  C31 
CONECT      C31    3 C22  C30  H31 
CONECT      HN4    1 N4  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H5     1 C5  
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
END
HET    PY1             33
HETNAM     PY1 4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE
FORMUL      PY1    C17 H12 N4

RESIDUE   PY2     15
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   C   
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C      4 C3   S   1H   2H   
CONECT      S      2 C    HS  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HS     1 S   
END
HET    PY2             15
HETNAM     PY2 3-(MERCAPTOMETHYLENE)PYRIDINE
FORMUL      PY2    C6 H7 N1 S1

RESIDUE   PY3     88
CONECT      C3     3 N7   C2   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N6   H5  
CONECT      C1     3 C2   N6   H1  
CONECT      C2     3 C3   C1   H2  
CONECT      N6     2 C5   C1  
CONECT      N7     3 C3   C8   HN7 
CONECT      C8     3 N7   C9   O10 
CONECT      C9     3 C8   C15  C11 
CONECT      O10    1 C8  
CONECT      C11    3 C9   C19  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    3 C9   C14  H15 
CONECT      C16    3 C14  N17  N18 
CONECT      N17    2 C16  H17 
CONECT      N18    3 C16 1H18 2H18 
CONECT      C19    4 C11  N20 1H19 2H19 
CONECT      N20    3 C19  C21  H20 
CONECT      C21    3 N20  C22  O24 
CONECT      C22    4 C21  N23 1H22 2H22 
CONECT      N23    3 C22  C25  C29 
CONECT      O24    1 C21 
CONECT      C25    3 N23  C26  O48 
CONECT      C26    3 C25  N27  N31 
CONECT      N27    2 C26  C28 
CONECT      C28    3 N27  C29  H28 
CONECT      C29    3 N23  C28  C30 
CONECT      C30    3 C29  C35  C39 
CONECT      N31    3 C26  C32  H31 
CONECT      C32    4 N31  C33  C34  H32 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      C34    4 C32 1H34 2H34 3H34 
CONECT      C35    3 C30  C36  H35 
CONECT      C36    3 C35  C37  N40 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    3 C37  C41  C39 
CONECT      C39    3 C30  C38  H39 
CONECT      N40    3 C36 1H40 2H40 
CONECT      C41    3 C38  N42  O46 
CONECT      N42    3 C41  C43  H42 
CONECT      C43    4 N42  C44  C47  H43 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    4 C44 1H45 2H45 3H45 
CONECT      O46    1 C41 
CONECT      C47    4 C43 1H47 2H47 3H47 
CONECT      O48    1 C25 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      H43    1 C43 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H42    1 N42 
CONECT      H37    1 C37 
CONECT     1H40    1 N40 
CONECT     2H40    1 N40 
CONECT      H35    1 C35 
CONECT      H39    1 C39 
CONECT      H28    1 C28 
CONECT      H31    1 N31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H20    1 N20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      HN7    1 N7  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H17    1 N17 
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
END
HET    PY3             88
HETNAM     PY3 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-
HETNAM   2 PY3 METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)
HETNAM   3 PY3 -2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-
HETNAM   4 PY3 4-YLBENZAMIDE
FORMUL      PY3    C34 H40 N10 O4

RESIDUE   PY4     41
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 C4A  CA   HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB   HG1  HG2  HG3 
CONECT      OXT    2 C    HXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG1    1 CG  
CONECT      HG2    1 CG  
CONECT      HG3    1 CG  
xxCONECT      HXT    1 OXT 
END
HET    PY4             41
HETSYN     PY4 VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID
HETNAM     PY4 2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID
FORMUL      PY4    C12 H19 N2 O7 P1

RESIDUE   PY5     44
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 C4A  CA   HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB   HG1  HG2  CD  
CONECT      CD     4 CG   HD1  HD2  HD3 
CONECT      OXT    2 C    HXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG1    1 CG  
CONECT      HG2    1 CG  
CONECT      HD1    1 CD  
CONECT      HD2    1 CD  
CONECT      HD3    1 CD  
xxCONECT      HXT    1 OXT 
END
HET    PY5             44
HETSYN     PY5 VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID
HETNAM     PY5 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID
FORMUL      PY5    C13 H21 N2 O7 P1

RESIDUE   PY6     47
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 C4A  CA   HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     4 CB   HG1  HG2  CD  
CONECT      CD     4 CG   HD1  HD2  CE  
CONECT      CE     4 CD   HE1  HE2  HE3 
CONECT      OXT    2 C    HXT 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     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  
xxCONECT      HXT    1 OXT 
END
HET    PY6             47
HETSYN     PY6 VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID
HETNAM     PY6 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID
FORMUL      PY6    C14 H23 N2 O7 P1

RESIDUE   PY7     15
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C7     4 C4   O8  1H7  2H7  
CONECT      O8     2 C7   HO8 
CONECT      HO8    1 O8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    PY7             15
HETSYN     PY7 4-PYRIDYLCARBINOL
HETNAM     PY7 PYRIDIN-4-YLMETHANOL
FORMUL      PY7    C6 H7 N1 O1

RESIDUE   PYA     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     2 C4B  C6  
CONECT      C6     3 N5   C7   CB  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C8A  H8  
CONECT      C8A    3 C4B  C8   C9  
CONECT      C9     3 C8A  C10  H9  
CONECT      C10    3 C9   C1A  H10 
CONECT      C1A    3 C1   C4A  C10 
CONECT      CB     4 C6   CA  1HB  2HB  
CONECT      CA     4 CB   N    C    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
END
HET    PYA             33
HETNAM     PYA 3-(1,10-PHENANTHROL-2-YL)-L-ALANINE
FORMUL      PYA    C15 H13 N3 O2

RESIDUE   PYB     18
CONECT      N      3 CA   H    HN2 
CONECT      CA     3 N    CB1  CB  
CONECT      CB1    3 CA   CG1  HB1 
CONECT      CB     3 CA   NG2  HB  
CONECT      CG1    3 CB1  NG2  C   
CONECT      NG2    3 CB   CG1  CD  
CONECT      CD     4 NG2 1HD  2HD  3HD  
CONECT      C      3 CG1  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HB     1 CB  
CONECT      HB1    1 CB1 
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
xxCONECT      HXT    1 OXT 
END
HET    PYB             18
HETNAM     PYB 4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID
FORMUL      PYB    C6 H8 N2 O2

RESIDUE   PYC     12
CONECT      O7     1 C1  
CONECT      O8     1 C1  
CONECT      C1     3 O7   O8   C2  
CONECT      C2     3 C1   C3   N6  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   N6  1H6  
CONECT      N6     3 C2   C5   HN6 
CONECT      HN6    1 N6  
CONECT     1H6     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
END
HET    PYC             12
HETNAM     PYC PYRROLE-2-CARBOXYLATE
FORMUL      PYC    C5 H4 N1 O2 1-

RESIDUE   PYD     18
CONECT      N1'    2 C2'  C6' 
CONECT      C2'    3 N1'  CM2  N3' 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 N3'  N4'  C5' 
CONECT      N4'    3 C4' 1HN4 2HN4 
CONECT      C5'    3 C4'  C6'  C7' 
CONECT      C6'    3 N1'  C5' HC6' 
CONECT      C7'    4 C5' 1HC7 2HC7 3HC7 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HN4    1 N4' 
CONECT     2HN4    1 N4' 
CONECT     1HC7    1 C7' 
CONECT     2HC7    1 C7' 
CONECT     3HC7    1 C7' 
CONECT     HC6'    1 C6' 
END
HET    PYD             18
HETNAM     PYD 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE
FORMUL      PYD    C6 H9 N3

RESIDUE   PYE     16
CONECT      C1     4 C2   O5  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      O5     2 C1   C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
END
HET    PYE             16
HETNAM     PYE TETRAHYDROPYRAN
FORMUL      PYE    C5 H10 O1

RESIDUE   PYF     15
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C7   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C7     4 C3   O7  1H7  2H7  
CONECT      O7     2 C7   HO7 
CONECT      HO7    1 O7  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
END
HET    PYF             15
HETSYN     PYF PYRIDIN-3-YLMETHANOL
HETNAM     PYF 3-PYRIDINYLCARBINOL
FORMUL      PYF    C6 H7 N1 O1

RESIDUE   PYG     15
CONECT      C1     3 O1   C6   C2  
CONECT      C2     3 C1   C3   O2  
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      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      HO1    1 O1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      HO3    1 O3  
CONECT      HO2    1 O2  
END
HET    PYG             15
HETSYN     PYG PYROGALLOL
HETNAM     PYG BENZENE-1,2,3-TRIOL
FORMUL      PYG    C6 H6 O3

RESIDUE   PYI     48
CONECT      CM2    4 C2A 1HM2 2HM2 3HM2 
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  1H7A 2H7A 
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 1HM6 2HM6 
CONECT      CM7    4 CM6  OM7 1HM7 2HM7 
CONECT      OM7    2 CM7  PA  
CONECT      PA     4 OM7  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      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C4A    3 C5A  N4A  N3A 
CONECT      N4A    3 C4A 1H4A 2H4A 
CONECT      N3A    2 C2A  C4A 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
xxCONECT      H3B    1 O3B 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H4A    1 N4A 
CONECT     2H4A    1 N4A 
END
HET    PYI             48
HETSYN     PYI PYRITHIAMIN PYROPHOSPHATE
HETNAM     PYI 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{
HETNAM   2 PYI [HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-
HETNAM   3 PYI METHYLPYRIDINIUM
FORMUL      PYI    C14 H21 N4 O7 P2 1+

RESIDUE   PYL     18
CONECT      CB     4 CX   CG  1HCB 2HCB 
CONECT      CX     4 CB  1HCX 2HCX 3HCX 
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1 1HCD 
CONECT      CD2    3 CG   CE2 2HCD 
CONECT      CE1    3 CD1  CZ  1HCE 
CONECT      CE2    3 CD2  CZ  2HCE 
CONECT      CZ     3 CE1  CE2 1HCZ 
CONECT     1HCX    1 CX  
CONECT     2HCX    1 CX  
CONECT     3HCX    1 CX  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCD    1 CD1 
CONECT     2HCD    1 CD2 
CONECT     1HCE    1 CE1 
CONECT     2HCE    1 CE2 
CONECT     1HCZ    1 CZ  
END
HET    PYL             18
HETNAM     PYL PHENYLETHANE
FORMUL      PYL    C8 H10

RESIDUE   PYM     11
CONECT      C1     3 N1   O1   C2  
CONECT      N1     3 C1  2HN1 1HN1 
CONECT      O1     1 C1  
CONECT      C2     3 C1   O2   C3  
CONECT      O2     1 C2  
CONECT      C3     4 C2  3H3  2H3  1H3  
CONECT     2HN1    1 N1  
CONECT     1HN1    1 N1  
CONECT     3H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
END
HET    PYM             11
HETNAM     PYM PYRUVAMIDE
FORMUL      PYM    C3 H5 N1 O2

RESIDUE   PYN     67
CONECT      C      3 C1   C2   C9  
CONECT      C1     3 C    C12  N   
CONECT      C2     3 C    C3  1H2  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     3 C3   C5   N   
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7   N13 
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C3   C7  1H8  
CONECT      C9     3 C    C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12  N1  
CONECT      C12    3 C1   C11 1H12 
CONECT      N      2 C1   C4  
CONECT      N13    3 C6   C14 1HN  
CONECT      C14    3 N13  C15  O14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  N22 1H16 2H16 
CONECT      O14    1 C14 
CONECT      N1     3 C11  C17 1HN1 
CONECT      C17    3 N1   C18  O1  
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  N27 1H19 2H19 
CONECT      O1     1 C17 
CONECT      C21    4 N22  C24 1H21 2H21 
CONECT      N22    3 C16  C21  C23 
CONECT      C23    4 N22  C25 1H23 2H23 
CONECT      C24    4 C21  C25 1H24 2H24 
CONECT      C25    4 C23  C24 1H25 2H25 
CONECT      C26    4 N27  C29 1H26 2H26 
CONECT      N27    3 C19  C26  C28 
CONECT      C28    4 N27  C30 1H28 2H28 
CONECT      C29    4 C26  C30 1H29 2H29 
CONECT      C30    4 C28  C29 1H30 2H30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1HN1    1 N1  
CONECT     1H12    1 C12 
CONECT     1H10    1 C10 
CONECT     1H9     1 C9  
CONECT     1H2     1 C2  
CONECT     1H8     1 C8  
CONECT     1H5     1 C5  
CONECT     1H7     1 C7  
CONECT     1HN     1 N13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
END
HET    PYN             67
HETNAM     PYN 3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-
HETNAM   2 PYN PROPIONYLAMINO)-ACRIDIN-3-YL]-PROPIONAMIDE
FORMUL      PYN    C27 H33 N5 O2

RESIDUE   PYO     33
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      O3*    2 C3* 3HO  
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* 2HO  
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   C5   HC6 
CONECT      C2     3 N1   O2   N3  
CONECT      C5     3 C6   C4   HC5 
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 C5   N3   HC4 
xxCONECT     3HOP    1 O3P 
xxCONECT     1HOP    1 O1P 
CONECT     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO     1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO     1 O2* 
CONECT      H1*    1 C1* 
CONECT      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HC4    1 C4  
END
HET    PYO             33
HETNAM     PYO 1-(BETA-D-RIBOFURANOSYL)-PYRIMIDIN-2-ONE-5'-PHOSPHATE
FORMUL      PYO    C9 H13 N2 O8 P1

RESIDUE   PYP     47
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  C10  C2* 
CONECT      C1     3 H1   C2   C10 
CONECT      C2     3 C1   H2   C12 
CONECT      C3     3 H3   C4   C12 
CONECT      C4     3 C3   H4   C13 
CONECT      C5     3 H5   C6   C13 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C14 
CONECT      C8     3 H8   C9   C14 
CONECT      C9     3 C8   H9   C11 
CONECT      C10    3 C1*  C1   C11 
CONECT      C11    3 C9   C10  C15 
CONECT      C12    3 C2   C3   C15 
CONECT      C13    3 C4   C5   C16 
CONECT      C14    3 C7   C8   C16 
CONECT      C15    3 C11  C12  C16 
CONECT      C16    3 C13  C14  C15 
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
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      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     2H2*    1 C2* 
CONECT     1H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    PYP             47
HETNAM     PYP 2'-DEOXYRIBOFURANOSYLPYRENE-5'-MONOPHOSPHATE
FORMUL      PYP    C21 H19 O6 P1

RESIDUE   PYQ     24
CONECT      C1     3 C2   C14 1H1  
CONECT      C2     3 C1   C3   C12 
CONECT      C3     3 C2   C5   N8  
CONECT      C5     3 C3   C6   C13 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C3   C7   C9  
CONECT      C9     3 N8   O10  C11 
CONECT      O10    1 C9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C2   C11 1H12 2H12 
CONECT      C13    3 C5   C14 1H13 
CONECT      C14    3 C1   C13 1H14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H1     1 C1  
CONECT     1H14    1 C14 
CONECT     1H13    1 C13 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
END
HET    PYQ             24
HETSYN     PYQ 1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE
HETNAM     PYQ PYROQUILON
FORMUL      PYQ    C11 H11 N1 O1

RESIDUE   PYR     10
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  1H3  2H3  3H3  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    PYR             10
HETNAM     PYR PYRUVIC ACID
FORMUL      PYR    C3 H4 O3

RESIDUE   PYS     12
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   S2  
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      S2     2 C2   HS2 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HS2    1 S2  
END
HET    PYS             12
HETNAM     PYS 2-PYRIDINETHIOL
FORMUL      PYS    C5 H5 N1 S1

RESIDUE   PYT     12
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     3 N    C    CB  
CONECT      CB     3 CA  1HC  2HC  
CONECT      C      3 CA   NT   O   
CONECT      NT     3 C   1HT  2HT  
CONECT      O      1 C   
CONECT     1HC     1 CB  
CONECT     2HC     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HT     1 NT  
CONECT     2HT     1 NT  
END
HET    PYT             12
HETNAM     PYT 2-AMINOPROP-2-ENAMIDE
FORMUL      PYT    C3 H6 N2 O1

RESIDUE   PYX     36
CONECT      N      3 CA  1HN  2HN  
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  1HB  2HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   CE  
CONECT      CE     4 SD   C1  1HE  2HE  
CONECT      C1     3 CE   C2   C6  
CONECT      C2     3 C1   N3   H2  
CONECT      C6     3 C1   C5   CM6 
CONECT      N3     2 C2   C4  
CONECT      C5     3 C6   C4   O5  
CONECT      CM6    4 C6   N6  1HM6 2HM6 
CONECT      C4     3 N3   C5   CM4 
CONECT      O5     2 C5   HO5 
CONECT      N6     3 CM6 1HN6 2HN6 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      H2     1 C2  
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT      HO5    1 O5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
END
HET    PYX             36
HETNAM     PYX S-[S-THIOPYRIDOXAMINYL]CYSTEINE
FORMUL      PYX    C11 H17 N3 O3 S2

RESIDUE   PYY     34
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C5   H6  
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      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
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      H3T    1 O3* 
END
HET    PYY             34
HETNAM     PYY D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE
FORMUL      PYY    C11 H15 O7 P1

RESIDUE   PYZ      9
CONECT      N1     3 N2   C5   HN1 
CONECT      N2     2 N1   C3  
CONECT      C3     3 N2   C4   H3  
CONECT      C4     3 C3   C5   I4  
CONECT      I4     1 C4  
CONECT      C5     3 N1   C4   H5  
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
END
HET    PYZ              9
HETNAM     PYZ 4-IODOPYRAZOLE
FORMUL      PYZ    C3 H3 N2 I1

RESIDUE   PZ1     83
CONECT      C1     4 O1  1H1C 2H1C 3H1C 
CONECT      O1     2 C1   C2  
CONECT      C2     3 O1   C3   C5  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     4 C3   O2  1H4C 2H4C 
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  1H21 2H21 
CONECT      N2     3 C21  C22  H2  
CONECT      C22    4 N2   C23 1H22 2H22 
CONECT      C23    3 C22  N3   O5  
CONECT      N3     3 C20  C23  C26 
CONECT      O5     1 C23 
CONECT      C24    4 C20  O6  1H24 2H24 
CONECT      O6     2 C24  C14 
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 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 O2   C32 1H33 2H33 
CONECT      C34    4 C19  O3  1H34 2H34 
CONECT      C9     3 C10  C14  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  C15 
CONECT      C12    3 C11  C13  N1  
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 O6   C9   C13 
CONECT      C15    3 C11  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  N1   H17 
CONECT      N1     3 C12  C17  C18 
CONECT      C18    4 N1   C19 1H18 2H18 
CONECT      C19    4 C34  C18 1H19 2H19 
CONECT      O3     2 C34  H3  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H5     1 C5  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H8     1 C8  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H2     1 N2  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H25    1 C25 
CONECT      H30    1 C30 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H3     1 O3  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
END
HET    PZ1             83
HETNAM     PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-
HETNAM   2 PZ1 YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}
HETNAM   3 PZ1 PHENYL)PIPERAZIN-2-ONE
FORMUL      PZ1    C34 H40 N3 O6

RESIDUE   PZA     14
CONECT      C      3 N1   O    C4  
CONECT      N1     3 C    H1   H2  
CONECT      O      1 C   
CONECT      C1     3 N3   H3   C2  
CONECT      C2     3 C1   H5   N2  
CONECT      N2     2 C2   C3  
CONECT      C3     3 N2   C4   H4  
CONECT      C4     3 C    C3   N3  
CONECT      N3     2 C1   C4  
CONECT      H1     1 N1  
CONECT      H2     1 N1  
CONECT      H3     1 C1  
CONECT      H5     1 C2  
CONECT      H4     1 C3  
END
HET    PZA             14
HETNAM     PZA PYRAZINE-2-CARBOXAMIDE
FORMUL      PZA    C5 H5 N3 O1

RESIDUE   PZN     85
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N1  1H6  2H6  
CONECT      N1     3 C6   C8   C7  
CONECT      C7     4 N1  1H7  2H7  3H7  
CONECT      C8     4 N1   C9  1H8  2H8  
CONECT      C9     3 C8   C10  O1  
CONECT      O1     1 C9  
CONECT      C10    4 C9   C11  H10  N2  
CONECT      N2     3 C10  HN2  C13 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  O2   O3  
CONECT      O2     1 C12 
CONECT      O3     1 C12 
CONECT      C13    3 N2   O4   C14 
CONECT      C14    4 C13  H14  N3   C15 
CONECT      O4     1 C13 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      N3     3 C14  C24  C17 
CONECT      C18    3 N4   N5   C17 
CONECT      N4     2 C18  C19 
CONECT      C19    3 N4   C24  C20 
CONECT      C24    3 N3   C19  H24 
CONECT      C17    3 N3   C18  O5  
CONECT      O5     1 C17 
CONECT      C20    4 C19  C23  C21  C22 
CONECT      C23    4 C20 1H23 2H23 3H23 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      N5     3 C18  HN5  C25 
CONECT      C25    4 N5  1H25 2H25  C26 
CONECT      C26    3 C25  N6   C27 
CONECT      C27    3 C26  N7   C28 
CONECT      N7     2 C27  O6  
CONECT      O6     2 N7   N6  
CONECT      N6     2 C26  O6  
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 C10 
CONECT      HN2    1 N2  
CONECT      H14    1 C14 
CONECT      H24    1 C24 
CONECT      HN5    1 N5  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    PZN             85
HETNAM     PZN 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-
HETNAM   2 PZN AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-
HETNAM   3 PZN METHYL-AMINO)-4-OXO-PENTANOIC ACID ANION
FORMUL      PZN    C28 H44 N7 O6 1-

RESIDUE   PZO      9
CONECT      C5     3 C4   N1   HC5 
CONECT      C4     3 C5   C3   HC4 
CONECT      C3     3 C4   N2   HC3 
CONECT      N2     3 C3   N1   HN2 
CONECT      N1     2 C5   N2  
CONECT      HN2    1 N2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
END
HET    PZO              9
HETNAM     PZO PYRAZOLE
FORMUL      PZO    C3 H4 N2

RESIDUE   PZQ     47
CONECT      C1     3 C4   N1   O1  
CONECT      C2     4 C3   C13 1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C1   C3   C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C13 1H6  2H6  
CONECT      C7     3 C8   C19  H7  
CONECT      C8     3 C7   C12  H8  
CONECT      C9     4 C10  C12 1H9  2H9  
CONECT      C10    4 C9   N2  1H10 2H10 
CONECT      C11    3 C12  C17  C18 
CONECT      C12    3 C8   C9   C11 
CONECT      C13    4 C2   C6  1H13 2H13 
CONECT      C14    3 C15  N2   O2  
CONECT      C15    4 C14  N1  1H15 2H15 
CONECT      C16    4 C17  N1  1H16 2H16 
CONECT      C17    4 C11  C16  N2   H17 
CONECT      C18    3 C11  C19  H18 
CONECT      C19    3 C7   C18  H19 
CONECT      N1     3 C1   C15  C16 
CONECT      N2     3 C10  C14  C17 
CONECT      O1     1 C1  
CONECT      O2     1 C14 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
END
HET    PZQ             47
HETNAM     PZQ PRAZIQUANTEL
FORMUL      PZQ    C19 H24 N2 O2

RESIDUE   Q2Y     63
CONECT      O36    2 C6   H36 
CONECT      C6     3 O36  O35  C7  
CONECT      O35    1 C6  
CONECT      C7     4 C6   C27 1H7  2H7  
CONECT      C27    4 C7   N5   C18  H27 
CONECT      C18    3 C27  O32  C1  
CONECT      O32    1 C18 
CONECT      N5     3 C27  C10  HN5 
CONECT      C10    3 N5   O33  C9  
CONECT      O33    1 C10 
CONECT      C9     4 C10  C12 1H9  2H9  
CONECT      C12    3 C9   C21  S37 
CONECT      C21    3 C12  C23  H21 
CONECT      C23    3 C21  C14  H23 
CONECT      C14    3 C23  C17  S37 
CONECT      S37    2 C12  C14 
CONECT      C17    4 C14  N3  1H17 2H17 
CONECT      N3     3 C17  C19  HN3 
CONECT      C19    3 N3   O34  C20 
CONECT      O34    1 C19 
CONECT      C20    3 C19  C26  C22 
CONECT      C22    3 C20  C11  H22 
CONECT      C11    3 C22  C24  H11 
CONECT      C26    3 C20  C25  H26 
CONECT      C25    3 C26  C24  H25 
CONECT      C24    3 C11  C25  N2  
CONECT      N2     3 C24  C13  HN2 
CONECT      C13    3 N2   C29  N1  
CONECT      C29    3 C13  N4   H29 
CONECT      N4     2 C29  C31 
CONECT      C31    3 N4   C30  C8  
CONECT      C30    3 C31  C15  H30 
CONECT      C8     3 C31  C16  N1  
CONECT      N1     2 C13  C8  
CONECT      C16    3 C8   C28  H16 
CONECT      C28    3 C16  C15  H28 
CONECT      C15    3 C30  C28  H15 
CONECT      C1     4 C18 1H1  2H1  3H1  
CONECT      H36    1 O36 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H27    1 C27 
CONECT      HN5    1 N5  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H21    1 C21 
CONECT      H23    1 C23 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HN3    1 N3  
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      HN2    1 N2  
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H15    1 C15 
CONECT      H11    1 C11 
CONECT      H22    1 C22 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H28    1 C28 
CONECT      H16    1 C16 
END
HET    Q2Y             63
HETNAM     Q2Y 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]
HETNAM   2 Q2Y -METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID
FORMUL      Q2Y    C27 H25 N5 O5 S1

RESIDUE   Q50     97
CONECT      O49    1 C48 
CONECT      C48    3 O49  N50  C40 
CONECT      N50    3 C48 1H50 2H50 
CONECT      C40    4 C48  C41  N39  H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    3 C41  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      N39    3 C40  C37  H39 
CONECT      C37    3 N39  O38  C31 
CONECT      O38    1 C37 
CONECT      C31    4 C37  C32  N30  H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    3 C33  O35  N36 
CONECT      O35    1 C34 
CONECT      N36    3 C34 1H36 2H36 
CONECT      N30    3 C31  C28  H30 
CONECT      C28    3 N30  O29  C20 
CONECT      O29    1 C28 
CONECT      C20    4 C28  C21  C19  H20 
CONECT      C21    4 C20  C22 1H21 2H21 
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      C19    4 C20  C17 1H19 2H19 
CONECT      C17    3 C19  O18  C9  
CONECT      O18    1 C17 
CONECT      C9     4 C17  N8   C10  H9  
CONECT      N8     3 C9   C6   HN8 
CONECT      C6     3 N8   O7   O5  
CONECT      O7     1 C6  
CONECT      O5     2 C6   C1  
CONECT      C1     4 O5   C4   C3   C2  
CONECT      C4     4 C1  1H4  2H4  3H4  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C10    4 C9   C11 1H10 2H10 
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      HN8    1 N8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H30    1 N30 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H36    1 N36 
CONECT     2H36    1 N36 
CONECT      H39    1 N39 
CONECT     1H50    1 N50 
CONECT     2H50    1 N50 
CONECT      H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT      H47    1 C47 
END
HET    Q50             97
HETNAM     Q50 {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-
HETNAM   2 Q50 ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-
HETNAM   3 Q50 PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      Q50    C38 H47 N5 O7

RESIDUE   Q82     82
CONECT      N11    2 C1   C12 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C5   HO5 
CONECT      N7     3 C1   C6   C7  
CONECT      N2     3 C1   C2   C3  
CONECT      C1     3 N11  N7   N2  
CONECT      C2     4 N2   C20 1H2  2H2  
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      C7     4 N7   C70 1H7  2H7  
CONECT      C20    3 C2   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      C31    4 C3   C32 1H31 2H31 
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 1H61 2H61 
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  H72 
CONECT      C73    3 C72  C74  C76 
CONECT      C74    3 C73  C75  H74 
CONECT      C75    3 C70  C74  H75 
CONECT      C12    2 N11  N13 
CONECT      N13    1 C12 
CONECT      C76    4 C73  O76 1H76 2H76 
CONECT      C26    4 C23  O26 1H26 2H26 
CONECT      O76    2 C76  H76 
CONECT      O26    2 C26  HO6 
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H61    1 C61 
CONECT     2H61    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      H72    1 C72 
CONECT      H74    1 C74 
CONECT      H75    1 C75 
CONECT     1H76    1 C76 
CONECT     2H76    1 C76 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H76    1 O76 
CONECT      HO6    1 O26 
END
HET    Q82             82
HETSYN     Q82 Q8261
HETNAM     Q82 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-
HETNAM   2 Q82 BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-
HETNAM   3 Q82 BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}
FORMUL      Q82    C36 H38 N4 O4

RESIDUE   QLG     39
CONECT      N      2 CA1  HN  
CONECT      CA1    3 N    C1   CB1 
CONECT      CA2    3 CB2  N2   C2  
CONECT      CA3    4 N3   C   1HA3 2HA3 
CONECT      C      3 CA3  OXT  O   
CONECT      O      1 C   
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CB2    3 CA2  CG2  HB2 
CONECT      CG1    4 CB1  CD3 1HG1 2HG1 
CONECT      CG2    4 CB2  CD1  CD2  HG2 
CONECT      CD1    4 CG2 1HD1 2HD1 3HD1 
CONECT      CD2    4 CG2 1HD2 2HD2 3HD2 
CONECT      CD3    3 CG1  NE1  OE1 
CONECT      NE1    3 CD3 1HE1 2HE1 
CONECT      OE1    1 CD3 
CONECT      C1     3 CA1  N2   N3  
CONECT      C2     3 CA2  N3   O2  
CONECT      N2     2 CA2  C1  
CONECT      O2     1 C2  
CONECT      N3     3 CA3  C1   C2  
CONECT      OXT    2 C    HXT 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT      HG2    1 CG2 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HB2    1 CB2 
CONECT      HN     1 N   
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HE1    1 NE1 
CONECT     2HE1    1 NE1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HXT    1 OXT 
END
HET    QLG             39
HETSYN     QLG CHROMOPHORE (GLN-LEU-GLY)
HETNAM     QLG [(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMIDOYL]-4-(2-
HETNAM   2 QLG METHYLPROPYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]
HETNAM   3 QLG ACETIC ACID
FORMUL      QLG    C13 H18 N4 O4

RESIDUE   QMS     25
CONECT      O2     1 S1  
CONECT      S1     4 O2   C7   O1   N1  
CONECT      O1     1 S1  
CONECT      C7     4 S1  1H7  2H7  3H7  
CONECT      N1     3 S1   C3   HN1 
CONECT      C3     3 N1   C2   C4  
CONECT      C2     3 C3   C1   H2  
CONECT      C4     3 C3   C5   N2  
CONECT      N2     2 C4   C8  
CONECT      C8     3 N2   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C5   H10 
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C2   C6   H1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
END
HET    QMS             25
HETNAM     QMS N-(QUINOLIN-8-YL)METHANESULFONAMIDE
FORMUL      QMS    C10 H10 N2 O2 S1

RESIDUE   QNC     19
CONECT      O      1 C   
CONECT      C      3 O    C2   H   
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      H      1 C   
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    QNC             19
HETNAM     QNC 2-CARBONYLQUINOLINE
FORMUL      QNC    C10 H7 N1 O1

RESIDUE   QND     20
CONECT      N1     2 C2   C10 
CONECT      C2     3 N1   C3   C   
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      C      3 C2   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
xxCONECT      HO2    1 O2  
END
HET    QND             20
HETNAM     QND QUINALDIC ACID
FORMUL      QND    C10 H7 N1 O2

RESIDUE   QNO     46
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C28    4 C29  C27 1H28 2H28 
CONECT      C27    4 C28  C26 1H27 2H27 
CONECT      C26    4 C27  C25 1H26 2H26 
CONECT      C25    4 C26  C24 1H25 2H25 
CONECT      C24    4 C25  C23 1H24 2H24 
CONECT      C23    4 C24  C22 1H23 2H23 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 C22  C2  1H21 2H21 
CONECT      C2     3 C21  C3   N1  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   O41  C5  
CONECT      O41    2 C4   H41 
CONECT      C5     3 C4   C51  C6  
CONECT      C51    3 C5   C52  H51 
CONECT      C52    3 C51  C62  H52 
CONECT      C62    3 C52  C61  H62 
CONECT      C61    3 C62  C6   H61 
CONECT      C6     3 C5   C61  N1  
CONECT      N1     3 C2   C6   OH  
CONECT      OH     1 N1  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H3     1 C3  
CONECT      H41    1 O41 
CONECT      H51    1 C51 
CONECT      H52    1 C52 
CONECT      H62    1 C62 
CONECT      H61    1 C61 
END
HET    QNO             46
HETNAM     QNO 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE
FORMUL      QNO    C18 H25 N1 O2

RESIDUE   QPP     38
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 CAK  CAO  C2  
CONECT      C2     3 CAP  N1   N3  
CONECT      N1     2 C2   C6  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   CAA  C5  
CONECT      CAA    3 C4   CAB  HAA 
CONECT      CAB    3 CAA  CAC  HAB 
CONECT      CAC    3 CAB  CAD  HAC 
CONECT      CAD    3 CAC  C5   HAD 
CONECT      C5     3 C4   CAD  C6  
CONECT      C6     3 N1   C5   NAQ 
CONECT      NAQ    3 C6   CAR  HAQ 
CONECT      CAR    3 NAQ  CAV  NAS 
CONECT      CAV    3 CAR  CAU  HAV 
CONECT      CAU    3 CAV  CAW  NAT 
CONECT      CAW    4 CAU 1HAW 2HAW 3HAW 
CONECT      NAT    3 CAU  NAS  HAT 
CONECT      NAS    2 CAR  NAT 
CONECT      HAK    1 CAK 
CONECT      HAL    1 CAL 
CONECT      HAM    1 CAM 
CONECT      HAN    1 CAN 
CONECT      HAO    1 CAO 
CONECT      HAA    1 CAA 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT      HAD    1 CAD 
CONECT      HAQ    1 NAQ 
CONECT      HAV    1 CAV 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     3HAW    1 CAW 
CONECT      HAT    1 NAT 
END
HET    QPP             38
HETSYN     QPP 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
HETNAM     QPP N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE
FORMUL      QPP    C18 H15 N5

RESIDUE   QQ2     60
CONECT      C22    3 C21  C23  H22 
CONECT      C1     3 H1   N2   N6  
CONECT      C5     3 N19  C4   N6  
CONECT      C4     3 C5   H4   C3  
CONECT      C3     3 C4   N2   N7  
CONECT      C11    3 H11  C10  C12 
CONECT      C10    3 C11  C33  C9  
CONECT      C9     3 C10  H9   C8  
CONECT      C8     3 C9   C13  N7  
CONECT      C12    3 C11  H12  C13 
CONECT      C17    2 C16  N18 
CONECT      C16    4 C17 1H16 2H16  N7  
CONECT      C13    3 C8   C12 CL1  
CONECT      C20    3 N19  C21  C25 
CONECT      N2     2 C1   C3  
CONECT      N6     2 C1   C5  
CONECT      N7     3 C3   C8   C16 
CONECT      N18    1 C17 
CONECT      N19    3 C5   C20  H19 
CONECT      C21    3 C22  C20  H21 
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 1H27 2H27 
CONECT      C28    4 C27  C29  O33  H28 
CONECT      C29    4 C28  N30 1H29 2H29 
CONECT      N30    3 C29  C31  C32 
CONECT      C31    4 N30 1H31 2H31 3H31 
CONECT      C32    4 N30 1H32 2H32 3H32 
CONECT      O33    2 C28  H33 
CONECT     CL1     1 C13 
CONECT      C33    4 C10 1H33 2H33 3H33 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H19    1 N19 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H33    1 O33 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
END
HET    QQ2             60
HETNAM     QQ2 [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-
HETNAM   2 QQ2 (DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]
HETNAM   3 QQ2 PYRIMIDIN-4-YL}AMINO]ACETONITRILE
FORMUL      QQ2    C24 H27 N6 O2 CL1

RESIDUE   QSI     54
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  NE2 
CONECT      OE1    1 CD  
CONECT      NE2    3 CD  1HN2 2HN2 
CONECT      C      3 CA   O    N10 
CONECT      O      1 C   
CONECT      N10    3 C    S    HN0 
CONECT      S      4 N10  O1S  O2S  O5' 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O5'    2 S    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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  1HN6 2HN6 
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 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HN2    1 NE2 
CONECT     2HN2    1 NE2 
CONECT      HN0    1 N10 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
CONECT      H2'    1 C2' 
CONECT      HO2    1 O2' 
CONECT      H3'    1 C3' 
CONECT      HO3    1 O3' 
END
HET    QSI             54
HETNAM     QSI 5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADENOSINE
FORMUL      QSI    C15 H22 N8 O8 S1

RESIDUE   QTR      1
CONECT      O      0
END
HET    QTR              1
HETNAM     QTR OXYGEN OF QUINONE
FORMUL      QTR    O1

RESIDUE   QUA     30
CONECT      O12    1 C11 
CONECT      C11    3 O12  C2   O1' 
CONECT      C2     3 C11  N1   C3  
CONECT      N1     2 C2   C9  
CONECT      C3     3 C2   C4   HC3 
CONECT      C9     3 N1   C8   C10 
CONECT      C4     3 C3   C10  C13 
CONECT      C8     4 C9   O16  C7   HC8 
CONECT      C10    3 C9   C4   C5  
CONECT      O16    2 C8   H16 
CONECT      C7     4 C8   C6  1HC7 2HC7 
CONECT      C13    4 C4   O15  C14  H13 
CONECT      O15    2 C13  H15 
CONECT      C5     3 C10  C6   HC5 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C6     3 C7   C5   HC6 
CONECT      O1'    2 C11  H1' 
CONECT      HC3    1 C3  
CONECT      HC8    1 C8  
CONECT      H16    1 O16 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT      H13    1 C13 
CONECT      H15    1 O15 
CONECT      HC5    1 C5  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HC6    1 C6  
CONECT      H1'    1 O1' 
END
HET    QUA             30
HETNAM     QUA 8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID
FORMUL      QUA    C12 H13 N1 O4

RESIDUE   QUE     32
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    3 C9   C11  O27 
CONECT      C11    3 C10  C14  O12 
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  HO3 
CONECT      O24    2 C17  HO4 
CONECT      O27    2 C10  HO7 
CONECT      O29    2 C6   HO9 
CONECT      O30    2 C2   HO0 
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      HO3    1 O23 
CONECT      HO4    1 O24 
CONECT      HO7    1 O27 
CONECT      HO9    1 O29 
CONECT      HO0    1 O30 
END
HET    QUE             32
HETNAM     QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE
FORMUL      QUE    C15 H10 O7

RESIDUE   QUI     19
CONECT      N1     2 C2   C9  
CONECT      C2     3 N1   C3   C   
CONECT      C3     3 C2   N4   H3  
CONECT      N4     2 C3   C10 
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 N1   C8   C10 
CONECT      C10    3 N4   C5   C9  
CONECT      C      3 C2   O1   O2  
CONECT      O1     1 C   
CONECT      O2     2 C    HO2 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
xxCONECT      HO2    1 O2  
END
HET    QUI             19
HETNAM     QUI 2-CARBOXYQUINOXALINE
FORMUL      QUI    C9 H6 N2 O2

RESIDUE   QUM     59
CONECT      C2     3 C3   C1   O15 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C11  H4  
CONECT      C11    3 C4   C12  N10 
CONECT      C12    3 C11  C1   C9  
CONECT      C1     3 C2   C12  H1  
CONECT      N10    3 C11  C14  H10 
CONECT      C14    3 N10  C13  C5  
CONECT      C13    3 C14  C9   C8  
CONECT      C9     3 C12  C13  N18 
CONECT      C5     3 C14  C6   H5  
CONECT      C6     3 C5   C7  CL1  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C13  C7   H8  
CONECT      N18    2 C9   C19 
CONECT      C19    4 N18  C20  C21  H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  N24 1H23 2H23 
CONECT      N24    3 C23  C27  C25 
CONECT      C27    4 N24  C28 1H27 2H27 
CONECT      C25    4 N24  C26 1H25 2H25 
CONECT      C28    5 C27 1H28 2H28 3H28 CL3  
CONECT      C26    4 C25 CL2  1H26 2H26 
CONECT     CL1     1 C6  
CONECT      O15    2 C2   C17 
CONECT      C17    4 O15 1H17 2H17 3H17 
CONECT     CL2     1 C26 
CONECT     CL3     1 C28 
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H10    1 N10 
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    QUM             59
HETSYN     QUM N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-
HETSYN   2 QUM (6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE
HETNAM     QUM QUINACRINE MUSTARD
FORMUL      QUM    C23 H29 N3 O1 CL3

RESIDUE   QUN     58
CONECT      C1     3 C2   C6   O   
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5   N1  
CONECT      C5     3 C4   C6   C9  
CONECT      C6     3 C1   C5  1H6  
CONECT      N1     2 C4   C7  
CONECT      C7     3 N1   C8   C10 
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C5   C8   N2  
CONECT      C10    3 C7   C11 1H10 
CONECT      C11    3 C10  C12 CL   
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C8   C12 1H13 
CONECT     CL      1 C11 
CONECT      O      2 C1   C14 
CONECT      C14    4 O   1H14 2H14 3H14 
CONECT      N2     3 C9   C15 1HN2 
CONECT      C15    4 N2   C16  C17 1H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C15  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  N3  1H19 2H19 
CONECT      N3     3 C19  C20  C21 
CONECT      C20    4 N3   C22 1H20 2H20 
CONECT      C21    4 N3   C23 1H21 2H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1HN2    1 N2  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1H6     1 C6  
CONECT     1H10    1 C10 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
END
HET    QUN             58
HETSYN     QUN 6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-
HETSYN   2 QUN METHOXYACRIDINE
HETNAM     QUN QUINACRINE
FORMUL      QUN    C23 H30 N3 O1 CL1

RESIDUE   QUO     59
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN2 2HN2 
CONECT      N1     3 C2   C6   H1  
CONECT      C6     3 N1   O6   C5  
CONECT      O6     1 C6  
CONECT      C5     3 C4   C6   C7  
CONECT      C7     3 C5   C8   C10 
CONECT      C8     3 N9   C7   H8  
CONECT      C10    4 C7   N11 1H10 2H10 
CONECT      N11    3 C10  C12  H11 
CONECT      C12    4 N11  C13  C16  H12 
CONECT      C13    4 C12  O13  C14  H13 
CONECT      O13    2 C13 HO13 
CONECT      C14    4 C13  O14  C15  H14 
CONECT      O14    2 C14 HO14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C12  C15 1H16 2H16 
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     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     HO3*    1 O3* 
CONECT     HO2*    1 O2* 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H1     1 N1  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 N11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     HO13    1 O13 
CONECT     HO14    1 O14 
END
HET    QUO             59
HETNAM     QUO 2-AMINO-7-DEAZA-(2'',3''-DIHYDROXY-CYCLOPENTYLAMINO)-
HETNAM   2 QUO GUANOSINE-5'-MONOPHOSPHATE
FORMUL      QUO    C17 H26 N5 O10 P1

RESIDUE   QUS     19
CONECT      C01    3 C02  O16  O17 
CONECT      C02    4 C01  C03  NP3  H02 
CONECT      C03    4 C02  N14 1H03 2H03 
CONECT      C04    3 N14  N15  O18 
CONECT      C05    3 N15  O19  O20 
CONECT      NP3    4 C02 1HP3 2HP3 3HP3 
CONECT      N14    3 C03  C04  O20 
CONECT      N15    2 C04  C05 
CONECT      O16    1 C01 
CONECT      O17    1 C01 
CONECT      O18    1 C04 
CONECT      O19    1 C05 
CONECT      O20    2 C05  N14 
CONECT      H02    1 C02 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT     1HP3    1 NP3 
CONECT     2HP3    1 NP3 
CONECT     3HP3    1 NP3 
END
HET    QUS             19
HETSYN     QUS QUISQUALATE
HETNAM     QUS (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-
HETNAM   2 QUS PROPIONIC ACID
FORMUL      QUS    C5 H6 N3 O5

RESIDUE   QX      19
CONECT      N1     2 C2   C10 
CONECT      C2     3 N1   C3   C11 
CONECT      C3     3 C2   N4   H3  
CONECT      N4     2 C3   C9  
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 N4   C5   C10 
CONECT      C10    3 N1   C8   C9  
CONECT      C11    3 C2   O12  O13 
CONECT      O12    1 C11 
CONECT      O13    2 C11  H13 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
xxCONECT      H13    1 O13 
END
HET    QX              19
HETNAM     QX  QUINOXALINE-2-CARBOXYLIC ACID
FORMUL      QX     C9 H6 N2 O2

RESIDUE   QYT     25
CONECT      C1     3 C2   H1   C14 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C5   C4  
CONECT      C7     3 C6   N9   O10 
CONECT      C11    3 N9   O12  S8  
CONECT      C13    3 N18  C14  C4  
CONECT      C14    3 C1   C13  N15 
CONECT      C16    3 N15  H16  C17 
CONECT      N18    2 C13  C17 
CONECT      C4     3 C3   C13  H4  
CONECT      C5     3 C3   C6   H5  
CONECT      C6     3 C7   C5   S8  
CONECT      S8     2 C11  C6  
CONECT      N9     3 C7   C11  HN9 
CONECT      O10    1 C7  
CONECT      O12    1 C11 
CONECT      N15    2 C14  C16 
CONECT      C17    3 C16  N18  H17 
CONECT      HN9    1 N9  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H4     1 C4  
END
HET    QYT             25
HETSYN     QYT 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE
HETNAM     QYT (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,
HETNAM   2 QYT 4-DIONE
FORMUL      QYT    C12 H7 N3 O2 S1

RESIDUE   R       53
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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   H6   CA  
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 N6   CB   CJ   HA  
CONECT      CB     4 CA   OB  1HB  2HB  
CONECT      OB     2 CB   HB  
CONECT      CJ     3 CA   CO   CO' 
CONECT      CO     3 CJ   CM   HO  
CONECT      CO'    3 CJ   CM'  HO' 
CONECT      CM     3 CO   CP   HM  
CONECT      CM'    3 CO'  CP   HM' 
CONECT      CP     3 CM   CM'  HP  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      H6     1 N6  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HB     1 OB  
CONECT      HO     1 CO  
CONECT      HO'    1 CO' 
CONECT      HM     1 CM  
CONECT      HM'    1 CM' 
CONECT      HP     1 CP  
END
HET    R               53
HETNAM     R   2'-DEOXY-N6-(R)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
FORMUL      R      C18 H22 N5 O7 P1

RESIDUE   R01     49
CONECT      C1G    3 C1   C2G  C6G 
CONECT      C1     3 C1G  O2   C4A 
CONECT      O2     1 C1  
CONECT      C4A    3 C1   C3A  C5A 
CONECT      C3A    3 C4A  C2A  H6  
CONECT      C2A    3 C3A  C1A  H5  
CONECT      C1A    3 C2A  C6A  C1B 
CONECT      C2B    3 C1B  C3B  H15 
CONECT      C3B    3 C2B  C4B  H16 
CONECT      C4B    3 C3B  C5B  C1C 
CONECT      C1C    4 C4B  N1D 1H20 2H20 
CONECT      C5B    3 C4B  C6B  H18 
CONECT      C6B    3 C5B  C1B  H19 
CONECT      N1D    3 C1C  C1F  C1E 
CONECT      C1F    4 N1D 1H27 2H27 3H27 
CONECT      C1E    4 N1D  C2E 1H25 2H25 
CONECT      C2E    3 C1E  C3E  H26 
CONECT      C3E    3 C2E 1H29 2H29 
CONECT      C6A    3 C1A  C5A  H3  
CONECT      C5A    3 C4A  C6A  H2  
CONECT      C2G    3 C1G  C3G  H13 
CONECT      C3G    3 C2G  C4G  H12 
CONECT      C4G    3 C3G BR27  C5G 
CONECT      C1B    3 C1A  C2B  C6B 
CONECT     BR27    1 C4G 
CONECT      C5G    3 C4G  C6G  H10 
CONECT      C6G    3 C1G  C5G  H9  
CONECT      H13    1 C2G 
CONECT      H9     1 C6G 
CONECT      H6     1 C3A 
CONECT      H2     1 C5A 
CONECT      H5     1 C2A 
CONECT      H3     1 C6A 
CONECT      H15    1 C2B 
CONECT      H16    1 C3B 
CONECT      H19    1 C6B 
CONECT      H18    1 C5B 
CONECT     1H20    1 C1C 
CONECT     2H20    1 C1C 
CONECT     1H27    1 C1F 
CONECT     2H27    1 C1F 
CONECT     3H27    1 C1F 
CONECT     1H25    1 C1E 
CONECT     2H25    1 C1E 
CONECT      H26    1 C2E 
CONECT     1H29    1 C3E 
CONECT     2H29    1 C3E 
CONECT      H12    1 C3G 
CONECT      H10    1 C5G 
END
HET    R01             49
HETNAM     R01 (4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)
HETNAM   2 R01 (4-BROMOPHENYL)METHANONE
FORMUL      R01    C24 H22 N1 O1 BR1

RESIDUE   R02     54
CONECT      C1G    3 C1   C6G  C2G 
CONECT      C1     3 C1G  O2   C1A 
CONECT      O2     1 C1  
CONECT      C1A    3 C1   C2A  C6A 
CONECT      C2A    3 C1A  C3A  H6  
CONECT      C3A    3 C2A  C4A  H5  
CONECT      C4A    3 C3A  O1B  C5A 
CONECT      O1B    2 C4A  C2B 
CONECT      C2B    4 O1B  C3B 1H15 2H15 
CONECT      C3B    4 C2B  C5B  C4B  H16 
CONECT      C5B    4 C3B  C4B 1H17 2H17 
CONECT      C2F    4 C1F  C3F 1H19 2H19 
CONECT      C1F    4 C2F  N1D  C3F  H20 
CONECT      N1D    3 C1F  C1C  C1E 
CONECT      C1C    4 N1D  C4B 1H27 2H27 
CONECT      C1E    4 N1D  C2E 1H25 2H25 
CONECT      C2E    3 C1E  C3E  H26 
CONECT      C3E    3 C2E 1H29 2H29 
CONECT      C5A    3 C4A  C6A  H3  
CONECT      C6A    3 C1A  C5A  H2  
CONECT      C6G    3 C1G  C5G  H13 
CONECT      C5G    3 C6G  C4G  H12 
CONECT      C4G    3 C5G BR25  C3G 
CONECT     BR25    1 C4G 
CONECT      C3G    3 C4G  C2G  H10 
CONECT      C4B    4 C3B  C5B  C1C  H4B 
CONECT      C3F    4 C2F  C1F 1H3F 2H3F 
CONECT      C2G    3 C1G  C3G  H9  
CONECT      H13    1 C6G 
CONECT      H9     1 C2G 
CONECT      H6     1 C2A 
CONECT      H2     1 C6A 
CONECT      H5     1 C3A 
CONECT      H3     1 C5A 
CONECT     1H15    1 C2B 
CONECT     2H15    1 C2B 
CONECT      H16    1 C3B 
CONECT     1H17    1 C5B 
CONECT     2H17    1 C5B 
CONECT      H4B    1 C4B 
CONECT     1H19    1 C2F 
CONECT     2H19    1 C2F 
CONECT      H20    1 C1F 
CONECT     1H3F    1 C3F 
CONECT     2H3F    1 C3F 
CONECT     1H27    1 C1C 
CONECT     2H27    1 C1C 
CONECT     1H25    1 C1E 
CONECT     2H25    1 C1E 
CONECT      H26    1 C2E 
CONECT     1H29    1 C3E 
CONECT     2H29    1 C3E 
CONECT      H12    1 C5G 
CONECT      H10    1 C3G 
END
HET    R02             54
HETNAM     R02 {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}
HETNAM   2 R02 CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE
FORMUL      R02    C24 H26 N1 O2 BR1

RESIDUE   R03     59
CONECT      C3A    3 C2A 1H3A 2H3A 
CONECT      C2A    3 C3A  C1A  H2A 
CONECT      C1A    4 C2A  N1  1H1A 2H1A 
CONECT      N1     3 C1A  C1B  C1F 
CONECT      C1B    4 N1   C2B 1H1B 2H1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B 1H3B 2H3B 
CONECT      C4B    4 C3B  C5B 1H4B 2H4B 
CONECT      C5B    4 C4B  C6B 1H5B 2H5B 
CONECT      C6B    4 C5B  O   1H6B 2H6B 
CONECT      O      2 C6B  C6C 
CONECT      C6C    3 O    C7C  C5C 
CONECT      C7C    3 C6C  C7P  H7C 
CONECT      C7P    3 C7C  N1C  C3P 
CONECT      N1C    3 C7P  N2C  C1E 
CONECT      N2C    2 N1C  C3C 
CONECT      C3C    3 N2C  C3P  C1D 
CONECT      C3P    3 C7P  C3C  C4C 
CONECT      C4C    3 C3P  C5C  H4C 
CONECT      C5C    3 C6C  C4C  H5C 
CONECT      C1D    3 C3C  C6D  C2D 
CONECT      C6D    3 C1D  C5D  H6D 
CONECT      C5D    3 C6D  C4D  H5D 
CONECT      C4D    3 C5D  C3D BR27 
CONECT      C3D    3 C4D  C2D  H3D 
CONECT      C2D    3 C1D  C3D  H2D 
CONECT     BR27    1 C4D 
CONECT      C1E    4 N1C 1H1E 2H1E 3H1E 
CONECT      C1F    4 N1  1H1F 2H1F 3H1F 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT      H2A    1 C2A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     1H1F    1 C1F 
CONECT     2H1F    1 C1F 
CONECT     3H1F    1 C1F 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H7C    1 C7C 
CONECT      H5C    1 C5C 
CONECT     1H1E    1 C1E 
CONECT     2H1E    1 C1E 
CONECT     3H1E    1 C1E 
CONECT      H4C    1 C4C 
CONECT      H6D    1 C6D 
CONECT      H2D    1 C2D 
CONECT      H5D    1 C5D 
CONECT      H3D    1 C3D 
END
HET    R03             59
HETNAM     R03 ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]
HETNAM   2 R03 OXY}HEXYL)-N-METHYLAMINE
FORMUL      R03    C24 H30 N3 O1 BR1

RESIDUE   R04     51
CONECT      C3A    3 C2A 1H3A 2H3A 
CONECT      C2A    3 C3A  C1A  H2A 
CONECT      C1A    4 C2A  N1  1H1A 2H1A 
CONECT      N1     3 C1A  C1B  C1F 
CONECT      C1B    4 N1   C2B 1H1B 2H1B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    4 C3B  O   1H4B 2H4B 
CONECT      O      2 C4B  C6C 
CONECT      C6C    3 O    C7C  C5C 
CONECT      C7C    3 C6C  C7P  H7C 
CONECT      C7P    3 C7C  N1C  C3P 
CONECT      N1C    3 C7P  N2C  C1E 
CONECT      N2C    2 N1C  C3C 
CONECT      C3C    3 N2C  C3P  C1D 
CONECT      C3P    3 C7P  C3C  C4C 
CONECT      C4C    3 C3P  C5C  H4C 
CONECT      C5C    3 C6C  C4C  F   
CONECT      C1D    3 C3C  C2D  C6D 
CONECT      C6D    3 C1D  C5D  H6D 
CONECT      C5D    3 C6D  C4D  H5D 
CONECT      C4D    3 C5D  C3D BR27 
CONECT      C3D    3 C4D  C2D  H3D 
CONECT      C2D    3 C1D  C3D  H2D 
CONECT      F      1 C5C 
CONECT     BR27    1 C4D 
CONECT      C1E    4 N1C 1H1E 2H1E 3H1E 
CONECT      C1F    4 N1  1H1F 2H1F 3H1F 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT      H2A    1 C2A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     1H1F    1 C1F 
CONECT     2H1F    1 C1F 
CONECT     3H1F    1 C1F 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT      H7C    1 C7C 
CONECT     1H1E    1 C1E 
CONECT     2H1E    1 C1E 
CONECT     3H1E    1 C1E 
CONECT      H4C    1 C4C 
CONECT      H2D    1 C2D 
CONECT      H6D    1 C6D 
CONECT      H3D    1 C3D 
CONECT      H5D    1 C5D 
END
HET    R04             51
HETNAM     R04 (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-
HETNAM   2 R04 1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE
FORMUL      R04    C22 H23 N3 O1 BR1 F1

RESIDUE   R11     57
CONECT      N1     2 C1   HN1 
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      C1     3 N1   N2   C2  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   N   
CONECT      C6     3 C5   C7   HC6 
CONECT      C7     3 C2   C6   HC7 
CONECT      N      3 C5   C    HN  
CONECT      C      4 N    C8   H1C  H2C 
CONECT      N3     2 C8   C7A 
CONECT      C8     3 C    N3   N9  
CONECT      N9     3 C8   C3A  C14 
CONECT      C3A    3 N9   C7A  C10 
CONECT      C7A    3 N3   C3A  C13 
CONECT      C10    3 C3A  C11 CH10 
CONECT      C11    3 C10  C12 CH11 
CONECT      C12    3 C11  C13  C9  
CONECT      C13    3 C7A  C12 CH13 
CONECT      C14    4 N9  1H14 2H14 3H14 
CONECT      C9     4 C12  N4  1HC9 2HC9 
CONECT      N4     3 C9   C15  C18 
CONECT      C15    3 N4   N16  C23 
CONECT      N16    2 C15  C17 
CONECT      C17    3 N16  C18  C19 
CONECT      C18    3 N4   C17  C22 
CONECT      C19    3 C17  C20 CH19 
CONECT      C20    3 C19  C21 CH20 
CONECT      C21    3 C20  C22 CH21 
CONECT      C22    3 C18  C21 CH22 
CONECT      C23    4 C15 1H23 2H23 3H23 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC7    1 C7  
CONECT      HC6    1 C6  
CONECT      H1C    1 C   
CONECT      H2C    1 C   
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HN     1 N   
CONECT     CH10    1 C10 
CONECT     CH11    1 C11 
CONECT     CH13    1 C13 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     CH22    1 C22 
CONECT     CH21    1 C21 
CONECT     CH20    1 C20 
CONECT     CH19    1 C19 
END
HET    R11             57
HETNAM     R11 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-
HETNAM   2 R11 BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE
FORMUL      R11    C25 H25 N7

RESIDUE   R12     46
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C23 
CONECT      C4     3 C3   C5   C7  
CONECT      C5     3 C4   C6   C20 
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C4   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    4 C12  C14  C18  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  O2   O3  
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C5  1H20 2H20 3H20 
CONECT      C23    4 C3  1H23 2H23 3H23 
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C15 
CONECT      O3     2 C15  HO3 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      HO1    1 O1  
xxCONECT      HO3    1 O3  
END
HET    R12             46
HETNAM     R12 9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,
HETNAM   2 R12 6,8-TRIENOIC ACID
FORMUL      R12    C19 H24 O3

RESIDUE   R13     55
CONECT      C1     4 C2   C10  C20  C21 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C18  C19 
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 C1   C5   C9  
CONECT      C11    3 C8   C12  C22 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  C23 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  O1   O2  
CONECT      C18    4 C4  1H18 2H18 3H18 
CONECT      C19    4 C4  1H19 2H19 3H19 
CONECT      C20    4 C1  1H20 2H20 3H20 
CONECT      C21    4 C1  1H21 2H21 3H21 
CONECT      C22    4 C11 1H22 2H22 3H22 
CONECT      C23    4 C15 1H23 2H23 3H23 
CONECT      O1     1 C17 
CONECT      O2     2 C17  HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
xxCONECT      HO2    1 O2  
END
HET    R13             55
HETNAM     R13 3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-
HETNAM   2 R13 NAPHTHALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID
FORMUL      R13    C23 H30 O2

RESIDUE   R16     50
CONECT      C27    41H27 2H27 3H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38  C39 
CONECT      C39    4 C38 1H39 2H39  C40 
CONECT      C40    4 C39 1H40 2H40  C41 
CONECT      C41    4 C40 1H41 2H41  C42 
CONECT      C42    4 C41 1H42 2H42 3H42 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
END
HET    R16             50
HETNAM     R16 HEXADECANE
FORMUL      R16    C16 H34

RESIDUE   R17     48
CONECT      C3A    3 C2A 1H3A 2H3A 
CONECT      C2A    3 C3A  C1A  H2A 
CONECT      C1A    4 C2A  N1  1H1A 2H1A 
CONECT      N1     3 C1A  C1B  C1E 
CONECT      C1B    4 N1   C2B 1H1B 2H1B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    4 C3B  O5B 1H4B 2H4B 
CONECT      O5B    2 C4B  C6C 
CONECT      C6C    3 O5B  C7C  C5C 
CONECT      C7C    3 C6C  C7P  H7C 
CONECT      C7P    3 C7C  O1C  C3P 
CONECT      O1C    2 C7P  C2C 
CONECT      C2C    3 O1C  C3C  H2C 
CONECT      C3C    3 C2C  C3P  C1D 
CONECT      C3P    3 C7P  C3C  C4C 
CONECT      C4C    3 C3P  C5C  H4C 
CONECT      C5C    3 C6C  C4C  H5C 
CONECT      C1D    3 C3C  C2D  C6D 
CONECT      C2D    3 C1D  C3D  H2D 
CONECT      C3D    3 C2D  C4D  H3D 
CONECT      C4D    3 C3D  C5D BR25 
CONECT      C5D    3 C4D  C6D  H5D 
CONECT      C6D    3 C1D  C5D  H6D 
CONECT     BR25    1 C4D 
CONECT      C1E    4 N1  1H1E 2H1E 3H1E 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT      H2A    1 C2A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     1H1E    1 C1E 
CONECT     2H1E    1 C1E 
CONECT     3H1E    1 C1E 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT      H7C    1 C7C 
CONECT      H5C    1 C5C 
CONECT      H2C    1 C2C 
CONECT      H4C    1 C4C 
CONECT      H2D    1 C2D 
CONECT      H6D    1 C6D 
CONECT      H3D    1 C3D 
CONECT      H5D    1 C5D 
END
HET    R17             48
HETNAM     R17 ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-
HETNAM   2 R17 2-ENYL}-METHYL-AMINE
FORMUL      R17    C22 H22 N1 O2 BR1

RESIDUE   R18     45
CONECT      C1     4 C2   C10 2H1  1H1  
CONECT      C2     4 C1   C3  2H2  1H2  
CONECT      C3     3 C2   C4   O83 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  2H6  1H6  
CONECT      C7     4 C6   C8  2H7  1H7  
CONECT      C8     4 C7   C9   C14  H8  
CONECT      C9     3 C8   C10  C11 
CONECT      C10    3 C1   C5   C9  
CONECT      C11    3 C9   C12  H11 
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 2H15 1H15 
CONECT      C16    4 C15  C17 2H16 1H16 
CONECT      C17    4 C13  C16  C27  O97 
CONECT      C18    4 C13 3H18 2H18 1H18 
CONECT      C27    4 C17 3H27 2H27 1H27 
CONECT      O83    1 C3  
CONECT      O97    2 C17  H97 
CONECT     2H1     1 C1  
CONECT     1H1     1 C1  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT      H4     1 C4  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT      H8     1 C8  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     3H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     3H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT      H97    1 O97 
END
HET    R18             45
HETSYN     R18 METHYLTRIENOLONE; 17BETA-HYDROXY-17METHYL-
HETSYN   2 R18 19NORANDROSTA-4,9,11-TRIEN-3-ONE; R1881
HETNAM     R18 (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE
FORMUL      R18    C19 H24 O2

RESIDUE   R19     56
CONECT      C2A    3 C1A  C3A  H2A 
CONECT      C1A    4 C2A  N1  1H1A 2H1A 
CONECT      N1     3 C1A  C1E  C1B 
CONECT      C1E    4 N1  1H1E 2H1E 3H1E 
CONECT      C1B    4 N1   C2B 1H1B 2H1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B 1H3B 2H3B 
CONECT      C4B    4 C3B  C5B 1H4B 2H4B 
CONECT      C5B    4 C4B  C6B 1H5B 2H5B 
CONECT      C6B    4 C5B  O7B 1H6B 2H6B 
CONECT      O7B    2 C6B  C6C 
CONECT      C6C    3 O7B  C5C  C7C 
CONECT      C5C    3 C6C  C4C  H5C 
CONECT      C4C    3 C5C  C3P  H4C 
CONECT      C3P    3 C4C  C3C  C7P 
CONECT      C3C    3 C3P  C1D  C2C 
CONECT      C1D    3 C3C  C6D  C2D 
CONECT      C6D    3 C1D  C5D  H6D 
CONECT      C5D    3 C6D  C4D  H5D 
CONECT      C4D    3 C5D BR27  C3D 
CONECT     BR27    1 C4D 
CONECT      C3D    3 C4D  C2D  H3D 
CONECT      C2D    3 C1D  C3D  H2D 
CONECT      C2C    3 C3C  O1C  H2C 
CONECT      O1C    2 C2C  C7P 
CONECT      C7P    3 C3P  O1C  C7C 
CONECT      C7C    3 C6C  C7P  H7C 
CONECT      C3A    3 C2A 1H3A 2H3A 
CONECT      H2A    1 C2A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H1E    1 C1E 
CONECT     2H1E    1 C1E 
CONECT     3H1E    1 C1E 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H5C    1 C5C 
CONECT      H7C    1 C7C 
CONECT      H4C    1 C4C 
CONECT      H2C    1 C2C 
CONECT      H6D    1 C6D 
CONECT      H2D    1 C2D 
CONECT      H5D    1 C5D 
CONECT      H3D    1 C3D 
END
HET    R19             56
HETNAM     R19 ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL
HETNAM   2 R19 -}-METHYL-AMIN
FORMUL      R19    C24 H28 N1 O2 BR1

RESIDUE   R1A     40
CONECT      OXT    2 C    HXT 
CONECT      C      3 OXT  O    CA  
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  2HN  1HN  
CONECT      CB     4 CA   SG  2HB  1HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   CE  
CONECT      CE     4 SD   C3  2HE  1HE  
CONECT      C3     3 CE   C4   C2  
CONECT      C2     4 C3   N1   C9   C8  
CONECT      C9     4 C2  3H9  2H9  1H9  
CONECT      C8     4 C2  3H8  2H8  1H8  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     4 C4   N1   C7   C6  
CONECT      C7     4 C5  3H7  2H7  1H7  
CONECT      C6     4 C5  3H6  2H6  1H6  
CONECT      N1     3 C2   C5   O1  
CONECT      O1     1 N1  
CONECT      O      1 C   
CONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      H4     1 C4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    R1A             40
HETSYN     R1A S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]
HETSYN   2 R1A ) CYSTEINE
HETNAM     R1A 3-S-[(2,2,5,5-TETRAMETHYL-1-OXIDO-2,5-DIHYDRO-1H-
HETNAM   2 R1A PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE
FORMUL      R1A    C12 H21 N2 O3 S2

RESIDUE   R1B     43
CONECT      O1     1 N1  
CONECT      N1     3 O1   C5   C2  
CONECT      C2     4 N1   C3   C8   C9  
CONECT      C8     4 C2  3H8  2H8  1H8  
CONECT      C9     4 C2  3H9  2H9  1H9  
CONECT      C5     4 N1   C4   C7   C6  
CONECT      C7     4 C5  3H7  2H7  1H7  
CONECT      C6     4 C5  3H6  2H6  1H6  
CONECT      C4     3 C5   C3   C10 
CONECT      C10    4 C4  3H10 2H10 1H10 
CONECT      C3     3 C2   C4   CE  
CONECT      CE     4 C3   SD  2HE  1HE  
CONECT      SD     2 CE   SG  
CONECT      SG     2 SD   CB  
CONECT      CB     4 SG   CA  2HB  1HB  
CONECT      CA     4 CB   C    N    HA  
CONECT      N      3 CA  2HN  1HN  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    R1B             43
HETSYN     R1B S-(THIOMETHYL-3-[2,2,4,5,5-PENTAMETHYL PYRROLINE-1-
HETSYN   2 R1B OXYL]) CYSTEINE
HETNAM     R1B 3-S-[(2,2,4,5,5-PENTAMETHYL-1-OXIDO-2,5-DIHYDRO-1H-
HETNAM   2 R1B PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE
FORMUL      R1B    C13 H23 N2 O3 S2

RESIDUE   R1C     71
CONECT     RH      6 N1   N6   N3   N2   N5   N4  
CONECT      N5     2RH    C21 
CONECT      N6     2RH    C22 
CONECT      C21    3 N5   C22  C38 
CONECT      C22    3 N6   C21  C23 
CONECT      C23    3 C22  C24  C32 
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  C30 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C23  C31  C33 
CONECT      C33    3 C32  C38  C34 
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 C21  C33  C37 
CONECT      N1     3RH    C1   C5  
CONECT      N2     3RH    C6   C10 
CONECT      N3     3RH    C11  C15 
CONECT      N4     3RH    C16  C20 
CONECT      C1     3 N1   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 N1   C4   C6  
CONECT      C6     3 N2   C5   C7  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 N2   C9   H10 
CONECT      C11    3 N3   C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 N3   C14  C16 
CONECT      C16    3 N4   C15  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 N4   C19  H20 
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      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
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      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
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      H20    1 C20 
END
HET    R1C             71
HETSYN     R1C DELTA-RHODIUM(III)- BIS-(2,2'-BIPYRIDYL)-5,6-
HETSYN   2 R1C CHRYSENEQUINONE DIIMINE
HETNAM     R1C BIS(2,2'-BIPYRIDINE-KAPPA~2~N~1~,N~1'~)[CHRYSENE-5,6-
HETNAM   2 R1C DIIMINATO(2-)-KAPPA~2~N,N']RHODIUM(4+)
FORMUL      R1C    C38 H26 N6 RH1 4+

RESIDUE   R1F     50
CONECT      O      1 C   
CONECT      C      3 O    OXT  CA  
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  2HN  1HN  
CONECT      CB     4 CA   SG  2HB  1HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   CE  
CONECT      CE     4 SD   C3  2HE  1HE  
CONECT      C3     3 CE   C4   C2  
CONECT      C2     4 C3   N1   C9   C8  
CONECT      C9     4 C2  3H9  2H9  1H9  
CONECT      C8     4 C2  3H8  2H8  1H8  
CONECT      N1     3 C2   C5   O1  
CONECT      O1     1 N1  
CONECT      C4     3 C3   C10  C5  
CONECT      C5     4 N1   C4   C6   C7  
CONECT      C6     4 C5  3H6  2H6  1H6  
CONECT      C7     4 C5  3H7  2H7  1H7  
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      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HXT    1 OXT 
END
HET    R1F             50
HETSYN     R1F S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL-4-PHENYL
HETSYN   2 R1F PYRROLINE-1-OXYL]) CYSTEINE
HETNAM     R1F 3-S-[(2,2,5,5-TETRAMETHYL-1-OXIDO-4-PHENYL-2,5-DIHYDRO
HETNAM   2 R1F -1H-PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE
FORMUL      R1F    C18 H25 N2 O3 S2

RESIDUE   R1P     25
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      O5'    2 C5' 'HO5 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  C2'  O1'  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      O1'    2 C1'  P   
CONECT      P      4 O1'  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1H5'    1 C5' 
CONECT     2H5'    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' 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    R1P             25
HETNAM     R1P RIBOSE-1-PHOSPHATE
FORMUL      R1P    C5 H11 O8 P1

RESIDUE   R20     21
CONECT      C1     3 C4   C3   C2  
CONECT      C2     3 C1   C5   N6  
CONECT      C3     3 C1   C7   H3  
CONECT      C4     3 C1   C8   H4  
CONECT      C5     3 C2   N9   H5  
CONECT      C7     3 C3   C12  C11 
CONECT      C8     3 C4   C11  H8  
CONECT      C11    3 C7   C8   H11 
CONECT      C12    4 C7  1H12 2H12 3H12 
CONECT      N6     2 C2   N10 
CONECT      N9     3 C5   N10  HN9 
CONECT      N10    2 N6   N9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H11    1 C11 
CONECT      H8     1 C8  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      HN9    1 N9  
END
HET    R20             21
HETNAM     R20 4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE
FORMUL      R20    C9 H9 N3

RESIDUE   R22     46
CONECT      C1*    3 O7*  C6*  C2* 
CONECT      C2*    3 C1*  C3*  H2* 
CONECT      C3*    3 C2*  C4*  C8* 
CONECT      C4*    3 C3*  C5*  H4* 
CONECT      C5*    3 C4*  C6*  C9* 
CONECT      C6*    3 C1*  C5*  H6* 
CONECT      O7*    2 C1*  C4  
CONECT      C8*    4 C3* 1H8* 2H8* 3H8* 
CONECT      C9*    4 C5* 1H9* 2H9* 3H9* 
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   C3   O8  
CONECT      C3     3 C2   C4   I9  
CONECT      C4     3 O7*  C3   C5  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 N1   C5   C7  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      O8     1 C2  
CONECT      I9     1 C3  
CONECT      C10    4 C5   S11 1H10 2H10 
CONECT      S11    2 C10  C12 
CONECT      C12    4 S11  C13 1H12 2H12 
CONECT      C13    3 C12  C17  O14 
CONECT      O14    2 C13  C15 
CONECT      C15    3 O14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C13  C16  H17 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H6*    1 C6* 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
CONECT     3H9*    1 C9* 
CONECT      H4*    1 C4* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     3H8*    1 C8* 
CONECT      H2*    1 C2* 
CONECT      HN1    1 N1  
END
HET    R22             46
HETNAM     R22 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-
HETNAM   2 R22 YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-
HETNAM   3 R22 ONE
FORMUL      R22    C20 H20 N1 O3 I1 S1

RESIDUE   R23     64
CONECT      C4E    4 C5E  C3E 1H4E 2H4E 
CONECT      C5E    4 C4E  C6E 1H5E 2H5E 
CONECT      C6E    4 C5E  N1E 1H6E 2H6E 
CONECT      N1E    3 C6E  C2E  C1D 
CONECT      C2E    4 N1E  C3E 1H2E 2H2E 
CONECT      C3E    4 C4E  C2E 1H3E 2H3E 
CONECT      C1D    4 N1E  C4C 1H1D 2H1D 
CONECT      C4C    3 C1D  C3C  C5C 
CONECT      C3C    3 C4C  C2C  H3C 
CONECT      C2C    3 C3C  C1C  H2C 
CONECT      C1C    3 C2C  C6C  C4B 
CONECT      C6C    3 C1C  C5C  H6C 
CONECT      C5C    3 C4C  C6C  H5C 
CONECT      C4B    4 C1C  C3B  C5B  H4B 
CONECT      C3B    4 C4B  C2B 1H3B 2H3B 
CONECT      C2B    4 C3B  C1B 1H2B 2H2B 
CONECT      C1B    4 C2B  C6B  N4   H1B 
CONECT      C6B    4 C1B  C5B 1H6B 2H6B 
CONECT      C5B    4 C4B  C6B 1H5B 2H5B 
CONECT      N4     3 C1B  C1   C1A 
CONECT      C1     3 N4   O3   O2  
CONECT      O3     2 C1   C1F 
CONECT      C1F    3 O3   C6F  C2F 
CONECT      C6F    3 C1F  C5F  H6F 
CONECT      C5F    3 C6F  C4F  H5F 
CONECT      C4F    3 C5F  C3F CL31 
CONECT      C3F    3 C4F  C2F  H3F 
CONECT      C2F    3 C1F  C3F  H2F 
CONECT      C1A    4 N4  1H1A 2H1A 3H1A 
CONECT      O2     1 C1  
CONECT     CL31    1 C4F 
CONECT     1H4E    1 C4E 
CONECT     2H4E    1 C4E 
CONECT     1H5E    1 C5E 
CONECT     2H5E    1 C5E 
CONECT     1H3E    1 C3E 
CONECT     2H3E    1 C3E 
CONECT     1H6E    1 C6E 
CONECT     2H6E    1 C6E 
CONECT     1H2E    1 C2E 
CONECT     2H2E    1 C2E 
CONECT     1H1D    1 C1D 
CONECT     2H1D    1 C1D 
CONECT      H3C    1 C3C 
CONECT      H5C    1 C5C 
CONECT      H2C    1 C2C 
CONECT      H6C    1 C6C 
CONECT      H4B    1 C4B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT      H1B    1 C1B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     3H1A    1 C1A 
CONECT      H6F    1 C6F 
CONECT      H2F    1 C2F 
CONECT      H5F    1 C5F 
CONECT      H3F    1 C3F 
END
HET    R23             64
HETNAM     R23 METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]
HETNAM   2 R23 -CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER
FORMUL      R23    C26 H33 N2 O2 CL1

RESIDUE   R36     80
CONECT      C      3 C8   C14  C2  
CONECT      C8     3 C    C9   O1  
CONECT      C9     3 C8   C10  C3  
CONECT      C10    3 C9   C13 1H10 
CONECT      C13    3 C10  C14 1H13 
CONECT      C14    3 C    C13 1H14 
CONECT      C3     4 C9  1H3  2H3  3H3  
CONECT      C2     4 C   1H2  2H2  3H2  
CONECT      C16    3 C26  C30  C1  
CONECT      C26    3 C16  C27 1H26 
CONECT      C27    3 C26  C28 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C28  N1   C30 
CONECT      N1     3 C29 1H1  2H1  
CONECT      C30    3 C16  C29 1H30 
CONECT      O1     2 C8   C34 
CONECT      C34    4 O1   C25 1H34 2H34 
CONECT      C25    3 C34  O26  N16 
CONECT      O26    1 C25 
CONECT      N16    3 C25  C17 1H16 
CONECT      C15    4 O14  C12  C17 1H15 
CONECT      O14    2 C15 OH14 
CONECT      C12    4 C15  C4  1H12 2H12 
CONECT      C4     4 C12  C5   N3  1H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C11  C7  1H6  
CONECT      C11    4 C6  1H11 2H11 3H11 
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      N3     3 C4   C1  1HN3 
CONECT      C1     3 C16  N3   O2  
CONECT      O2     1 C1  
CONECT      C17    4 N16  C15  C18 1H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    3 C18  C20  C24 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C19  C23 1H24 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H14    1 C14 
CONECT     1H13    1 C13 
CONECT     1H10    1 C10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H16    1 N16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H24    1 C24 
CONECT     1H23    1 C23 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     1H15    1 C15 
CONECT     OH14    1 O14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1HN3    1 N3  
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     1H30    1 C30 
END
HET    R36             80
HETNAM     R36 4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-
HETNAM   2 R36 HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE
FORMUL      R36    C32 H41 N3 O4

RESIDUE   R37     80
CONECT      C      3 C8   C14  C2  
CONECT      C8     3 C    C9   O1  
CONECT      C9     3 C8   C10  C3  
CONECT      C10    3 C9   C13 1H10 
CONECT      C13    3 C10  C14 1H13 
CONECT      C14    3 C    C13 1H14 
CONECT      C3     4 C9  1H3  2H3  3H3  
CONECT      C2     4 C   1H2  2H2  3H2  
CONECT      C16    3 C26  C30  C1  
CONECT      C26    3 C16  C27 1H26 
CONECT      C27    3 C26  C28 1H27 
CONECT      C28    3 C27  C29  N1  
CONECT      C29    3 C28  C30 1H29 
CONECT      N1     3 C28 1H1  2H1  
CONECT      C30    3 C16  C29 1H30 
CONECT      O1     2 C8   C34 
CONECT      C34    4 O1   C25 1H34 2H34 
CONECT      C25    3 C34  O26  N16 
CONECT      O26    1 C25 
CONECT      N16    3 C25  C17 1H16 
CONECT      C15    4 O14  C12  C17 1H15 
CONECT      O14    2 C15 OH14 
CONECT      C12    4 C15  C4  1H12 2H12 
CONECT      C4     4 C12  C5   N3  1H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C11  C7  1H6  
CONECT      C11    4 C6  1H11 2H11 3H11 
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      N3     3 C4   C1  1HN3 
CONECT      C1     3 C16  N3   O2  
CONECT      O2     1 C1  
CONECT      C17    4 N16  C15  C18 1H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    3 C18  C20  C24 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C19  C23 1H24 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H14    1 C14 
CONECT     1H13    1 C13 
CONECT     1H10    1 C10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H16    1 N16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H24    1 C24 
CONECT     1H23    1 C23 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     1H15    1 C15 
CONECT     OH14    1 O14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1HN3    1 N3  
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     1H1     1 N1  
CONECT     2H1     1 N1  
CONECT     1H30    1 C30 
CONECT     1H29    1 C29 
END
HET    R37             80
HETNAM     R37 3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-
HETNAM   2 R37 HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE
FORMUL      R37    C32 H41 N3 O4

RESIDUE   R46     55
CONECT      C3A    31H3A 2H3A  C2A 
CONECT      C2A    3 C3A  C1A  H2A 
CONECT      C1A    4 C2A  N1  1H1A 2H1A 
CONECT      N1     3 C1A  C1B  C1E 
CONECT      C1B    4 N1   C2B 1H1B 2H1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B 1H3B 2H3B 
CONECT      C4B    4 C3B  C5B 1H4B 2H4B 
CONECT      C5B    4 C4B  C6B 1H5B 2H5B 
CONECT      C6B    4 C5B  O   1H6B 2H6B 
CONECT      O      2 C6B  C1C 
CONECT      C1C    3 O    C2C  C6C 
CONECT      C2C    3 C1C  C3C  H7C 
CONECT      C3C    3 C2C  C4C  H7P 
CONECT      N2D    2 C3D  S1D 
CONECT      C3D    3 N2D  C3P  C4C 
CONECT      C4C    3 C3C  C3D  C5C 
CONECT      C5C    3 C4C  C6C  H4C 
CONECT      C6C    3 C1C  C5C  H5C 
CONECT      C3P    3 C3D  C4D  C7P 
CONECT      C4D    3 C3P  C5D  H6D 
CONECT      C5D    3 C4D  C6D  H5D 
CONECT      S1D    2 N2D  C7P 
CONECT      C6D    3 C5D BR28  C7D 
CONECT      C7D    3 C6D  C7P  H3D 
CONECT      C7P    3 C3P  S1D  C7D 
CONECT     BR28    1 C6D 
CONECT      C1E    4 N1  1H1F 2H1F 3H1F 
CONECT      H2A    1 C2A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     1H1F    1 C1E 
CONECT     2H1F    1 C1E 
CONECT     3H1F    1 C1E 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H7C    1 C2C 
CONECT      H5C    1 C6C 
CONECT      H7P    1 C3C 
CONECT      H4C    1 C5C 
CONECT      H6D    1 C4D 
CONECT      H5D    1 C5D 
CONECT      H3D    1 C7D 
END
HET    R46             55
HETNAM     R46 N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]
HETNAM   2 R46 HEXYL}-N-METHYL-2-PROPEN-1-AMINE
FORMUL      R46    C23 H27 N2 O1 BR1 S1

RESIDUE   R4A     94
CONECT      CM2    4NNG  3HM2 2HM2 1HM2 
CONECT     NNG     3 CM2  CM1  CNE 
CONECT      CM1    4NNG  3HM1 2HM1 1HM1 
CONECT      CNE    3NNG   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  CL4 
CONECT      CL4    4 OL5  CL3 1HL4 2HL4 
CONECT      CL3    4 CL4  CL2 1HL3 2HL3 
CONECT      CL2    4 CL3  CL1 1HL2 2HL2 
CONECT      CL1    4 CL2  CAL 1HL1 2HL1 
CONECT      CAL    3 CL1  CAK  CAM 
CONECT      CAK    3 CAL  CAJ  CAB 
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    3 NAA  CAM  HAN 
CONECT      CAM    3 CAL  CAN  HAM 
CONECT     RU      6 NAD  NAA  NCL  NCA  NBL  NBA 
CONECT      NCL    3RU    CCK  CCG 
CONECT      CCK    3 NCL  CCJ  HCK 
CONECT      CCJ    3 CCK  CCI  HCJ 
CONECT      CCI    3 CCJ  CCH  HCI 
CONECT      CCG    3 NCL  CCH  CCF 
CONECT      CCH    3 CCI  CCG  HCH 
CONECT      CCF    3 CCG  CCE  NCA 
CONECT      CCE    3 CCF  CCD  HCE 
CONECT      CCD    3 CCE  CCC  HCD 
CONECT      CCC    3 CCD  CCB  HCC 
CONECT      CCB    3 CCC  NCA  HCB 
CONECT      NCA    3RU    CCF  CCB 
CONECT      NBL    3RU    CBK  CBG 
CONECT      CBK    3 NBL  CBJ  HBK 
CONECT      CBJ    3 CBK  CBI  HBJ 
CONECT      CBI    3 CBJ  CBH  HBI 
CONECT      CBG    3 NBL  CBH  CBF 
CONECT      CBH    3 CBI  CBG  HBH 
CONECT      CBF    3 CBG  CBE  NBA 
CONECT      CBE    3 CBF  CBD  HBE 
CONECT      CBD    3 CBE  CBC  HBD 
CONECT      CBC    3 CBD  CBB  HBC 
CONECT      CBB    3 CBC  NBA  HBB 
CONECT      NBA    3RU    CBF  CBB 
CONECT     3HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM2    1 CM2 
CONECT     3HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     1HM1    1 CM1 
CONECT      HNF    1 CNF 
CONECT      HNB    1 CNB 
CONECT      HNC    1 CNC 
CONECT      HND    1 CND 
CONECT     1HL4    1 CL4 
CONECT     2HL4    1 CL4 
CONECT     1HL3    1 CL3 
CONECT     2HL3    1 CL3 
CONECT     1HL2    1 CL2 
CONECT     2HL2    1 CL2 
CONECT     1HL1    1 CL1 
CONECT     2HL1    1 CL1 
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      HAM    1 CAM 
CONECT      HCK    1 CCK 
CONECT      HCJ    1 CCJ 
CONECT      HCI    1 CCI 
CONECT      HCH    1 CCH 
CONECT      HCE    1 CCE 
CONECT      HCD    1 CCD 
CONECT      HCC    1 CCC 
CONECT      HCB    1 CCB 
CONECT      HBK    1 CBK 
CONECT      HBJ    1 CBJ 
CONECT      HBI    1 CBI 
CONECT      HBH    1 CBH 
CONECT      HBE    1 CBE 
CONECT      HBD    1 CBD 
CONECT      HBC    1 CBC 
CONECT      HBB    1 CBB 
END
HET    R4A             94
HETNAM     R4A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{
HETNAM   2 R4A 3-[4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~
HETNAM   3 R4A 1~,N~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM
FORMUL      R4A    C44 H41 N7 O1 RU1

RESIDUE   R55     81
CONECT      O22    1 C21 
CONECT      C21    3 O22  N23  C14 
CONECT      C14    3 C21  C15  C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  N11  H12 
CONECT      N11    2 C12  C16 
CONECT      C16    3 N11  C15  H16 
CONECT      C15    3 C14  C16  H15 
CONECT      N23    3 C21  C31  H23 
CONECT      C31    4 N23  C32  C37  H31 
CONECT      C32    4 C31  N33 1H32 2H32 
CONECT      N33    3 C32  C34  H33 
CONECT      C34    4 N33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C31  C36  N41  H37 
CONECT      N41    3 C37  C42  H41 
CONECT      C42    3 N41  C51  O43 
CONECT      O43    1 C42 
CONECT      C51    3 C42  C56  C52 
CONECT      C52    3 C51  H52  C53 
CONECT      C53    3 C52  C54  H53 
CONECT      C56    3 C51  C55  H56 
CONECT      C55    3 C56  C54  H55 
CONECT      C54    3 C53  C55  C61 
CONECT      C61    3 C54  C71  O62 
CONECT      O62    1 C61 
CONECT      C71    3 C61  C76  C72 
CONECT      C72    3 C71  O99  C73 
CONECT      O99    2 C72  H99 
CONECT      C73    3 C72  H73  C74 
CONECT      C74    3 C73  H74  C75 
CONECT      C75    3 C74  C76  N91 
CONECT      C76    3 C71  C75  H76 
CONECT      N91    3 C75  C96  C92 
CONECT      C92    4 N91  C93 1H92 2H92 
CONECT      C93    4 C92  C94 1H93 2H93 
CONECT      C94    4 C93  C95  C97  C98 
CONECT      C97    4 C94 1H97 2H97 3H97 
CONECT      C98    4 C94 1H98 2H98 3H98 
CONECT      C95    4 C94  C96 1H95 2H95 
CONECT      C96    4 N91  C95 1H96 2H96 
CONECT      H99    1 O99 
CONECT      H73    1 C73 
CONECT      H74    1 C74 
CONECT      H76    1 C76 
CONECT      H55    1 C55 
CONECT      H56    1 C56 
CONECT      H52    1 C52 
CONECT      H53    1 C53 
CONECT      H41    1 N41 
CONECT      H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 N33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H23    1 N23 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H96    1 C96 
CONECT     2H96    1 C96 
CONECT     1H95    1 C95 
CONECT     2H95    1 C95 
CONECT     1H97    1 C97 
CONECT     2H97    1 C97 
CONECT     3H97    1 C97 
CONECT     1H98    1 C98 
CONECT     2H98    1 C98 
CONECT     3H98    1 C98 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
END
HET    R55             81
HETNAM     R55 N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-
HETNAM   2 R55 HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]
HETNAM   3 R55 ISONICOTINAMIDE
FORMUL      R55    C33 H39 N5 O4

RESIDUE   R56     59
CONECT      C1     3 C3   C10  H1  
CONECT      C3     3 C1   C5   H3  
CONECT      C5     3 C3   C7   H5  
CONECT      C7     3 C5   C8   C12 
CONECT      C8     3 C7   C10  H8  
CONECT      C10    3 C1   C8   H10 
CONECT      C12    4 C7   S15 1H12 2H12 
CONECT      S15    4 C12  O16  O17  N18 
CONECT      O16    1 S15 
CONECT      O17    1 S15 
CONECT      N18    3 S15  C20  HNI 
CONECT      C20    4 N18  C22  C30  H20 
CONECT      C22    3 C20  O23  N24 
CONECT      O23    1 C22 
CONECT      N24    3 C22  C25  C37 
CONECT      C25    4 N24  C27  S33  H25 
CONECT      C27    4 C25  C30 1H27 2H27 
CONECT      C30    4 C20  C27 1H30 2H30 
CONECT      S33    2 C25  C34 
CONECT      C34    4 S33  C37 1H34 2H34 
CONECT      C37    4 N24  C34  C39  H37 
CONECT      C39    3 C37  O40  N41 
CONECT      O40    1 C39 
CONECT      N41    3 C39  C43  HN  
CONECT      C43    4 N41  C46 1H43 2H43 
CONECT      C46    4 C43  C49 1H46 2H46 
CONECT      C49    4 C46  N52 1H49 2H49 
CONECT      N52    3 C49  C54  HN2 
CONECT      C54    3 N52  N55  N58 
CONECT      N55    3 C54 1HN5 2HN5 
CONECT      N58    2 C54  HN8 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HNI    1 N18 
CONECT      H20    1 C20 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H37    1 C37 
CONECT      HN     1 N41 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT      HN2    1 N52 
CONECT     1HN5    1 N55 
CONECT     2HN5    1 N55 
CONECT      HN8    1 N58 
END
HET    R56             59
HETNAM     R56 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-
HETNAM   2 R56 THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO
HETNAM   3 R56 -PROPYL)-AMIDE
FORMUL      R56    C19 H28 N6 O4 S2

RESIDUE   R5A     97
CONECT      CM2    4NNG  3HM2 2HM2 1HM2 
CONECT     NNG     3 CM2  CM1  CNE 
CONECT      CM1    4NNG  3HM1 2HM1 1HM1 
CONECT      CNE    3NNG   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  CL4 
CONECT      CL4    4 OL5  CL3 1HL5 2HL5 
CONECT      CL3    4 CL4  CL2 1HL4 2HL4 
CONECT      CL2    4 CL3  CL1 1HL3 2HL3 
CONECT      CL1    4 CL2  CL0 1HL2 2HL2 
CONECT      CL0    4 CL1  CAG 1HL1 2HL1 
CONECT      CAK    3 CAB  CAJ  CA0 
CONECT      CAJ    3 CAK  CAI  HAI 
CONECT      CAB    3 CAK  CAC  NAA 
CONECT      CAC    3 CAB  CAH  NAD 
CONECT      CAH    3 CAC  CAG  CAI 
CONECT      CAI    3 CAJ  CAH  HAJ 
CONECT      CAG    3 CL0  CAH  CAF 
CONECT      CA0    3 CAK  CAM  HAG 
CONECT      CAF    3 CAG  CAE  HAM 
CONECT      CAE    3 CAF  NAD  HAN 
CONECT      NAD    3 CAC  CAE RU   
CONECT      NAA    3 CAB  CAN RU   
CONECT      CAN    3 NAA  CAM  HAE 
CONECT      CAM    3 CA0  CAN  HAF 
CONECT     RU      6 NAD  NAA  NCL  NCA  NBL  NBA 
CONECT      NCL    3RU    CCG  CCK 
CONECT      CCK    3 NCL  CCJ  HBB 
CONECT      CCJ    3 CCK  CCI  HBC 
CONECT      CCI    3 CCJ  CCH  HBD 
CONECT      CCG    3 NCL  CCF  CCH 
CONECT      CCH    3 CCI  CCG  HBE 
CONECT      CCF    3 CCG  NCA  CCE 
CONECT      CCE    3 CCF  CCD  HBH 
CONECT      CCD    3 CCE  CCC  HBI 
CONECT      CCC    3 CCD  CCB  HBJ 
CONECT      CCB    3 CCC  NCA  HBK 
CONECT      NCA    3RU    CCF  CCB 
CONECT      NBL    3RU    CBG  CBK 
CONECT      CBK    3 NBL  CBJ  HCB 
CONECT      CBJ    3 CBK  CBI  HCC 
CONECT      CBI    3 CBJ  CBH  HCD 
CONECT      CBG    3 NBL  CBF  CBH 
CONECT      CBH    3 CBI  CBG  HCE 
CONECT      CBF    3 CBG  NBA  CBE 
CONECT      CBE    3 CBF  CBD  HCH 
CONECT      CBD    3 CBE  CBC  HCI 
CONECT      CBC    3 CBD  CBB  HCJ 
CONECT      CBB    3 CBC  NBA  HCK 
CONECT      NBA    3RU    CBF  CBB 
CONECT     3HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM2    1 CM2 
CONECT     3HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     1HM1    1 CM1 
CONECT      HNF    1 CNF 
CONECT      HNB    1 CNB 
CONECT      HNC    1 CNC 
CONECT      HND    1 CND 
CONECT     1HL5    1 CL4 
CONECT     2HL5    1 CL4 
CONECT     1HL4    1 CL3 
CONECT     2HL4    1 CL3 
CONECT     1HL3    1 CL2 
CONECT     2HL3    1 CL2 
CONECT     1HL2    1 CL1 
CONECT     2HL2    1 CL1 
CONECT     1HL1    1 CL0 
CONECT     2HL1    1 CL0 
CONECT      HAJ    1 CAI 
CONECT      HAI    1 CAJ 
CONECT      HAG    1 CA0 
CONECT      HAF    1 CAM 
CONECT      HAE    1 CAN 
CONECT      HAN    1 CAE 
CONECT      HAM    1 CAF 
CONECT      HCK    1 CBB 
CONECT      HCJ    1 CBC 
CONECT      HCI    1 CBD 
CONECT      HCH    1 CBE 
CONECT      HCE    1 CBH 
CONECT      HCD    1 CBI 
CONECT      HCC    1 CBJ 
CONECT      HCB    1 CBK 
CONECT      HBK    1 CCB 
CONECT      HBJ    1 CCC 
CONECT      HBI    1 CCD 
CONECT      HBH    1 CCE 
CONECT      HBE    1 CCH 
CONECT      HBD    1 CCI 
CONECT      HBC    1 CCJ 
CONECT      HBB    1 CCK 
END
HET    R5A             97
HETSYN     R5A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]
HETSYN   2 R5A [3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~
HETSYN   3 R5A N~1~,N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]
HETSYN   4 R5A RUTHENIUM
HETNAM     R5A RUTHENIUM WIRE, 5 CARBON LINKER
FORMUL      R5A    C45 H43 N7 O1 RU1

RESIDUE   R5B     97
CONECT      CM2    43HM2 2HM2 1HM2 NNG  
CONECT     NNG     3 CM2  CM1  CNE 
CONECT      CM1    4NNG  3HM1 2HM1 1HM1 
CONECT      CNE    3NNG   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  CL4 
CONECT      CL4    4 OL5  CL3 1HL5 2HL5 
CONECT      CL3    4 CL4  CL2 1HL4 2HL4 
CONECT      CL2    4 CL3  CL1 1HL3 2HL3 
CONECT      CL1    4 CL2  CL0 1HL2 2HL2 
CONECT      CL0    4 CL1  CAG 1HL1 2HL1 
CONECT      CAK    3 CAB  CAJ  CA0 
CONECT      CAJ    3 CAK  CAI  HAI 
CONECT      CAB    3 CAK  CAC  NAA 
CONECT      CAC    3 CAB  CAH  NAD 
CONECT      CAH    3 CAC  CAG  CAI 
CONECT      CAI    3 CAJ  CAH  HAJ 
CONECT      CAG    3 CL0  CAH  CAF 
CONECT      CA0    3 CAK  CAM  HAG 
CONECT      CAF    3 CAG  CAE  HAM 
CONECT      CAE    3 CAF  NAD  HAN 
CONECT      NAD    3 CAC  CAE RU   
CONECT      NAA    3 CAB  CAN RU   
CONECT      CAN    3 NAA  CAM  HAE 
CONECT      CAM    3 CA0  CAN  HAF 
CONECT     RU      6 NAD  NAA  NCL  NCA  NBL  NBA 
CONECT      NCL    3RU    CCG  CCK 
CONECT      CCK    3 NCL  CCJ  HBB 
CONECT      CCJ    3 CCK  CCI  HBC 
CONECT      CCI    3 CCJ  CCH  HBD 
CONECT      CCG    3 NCL  CCF  CCH 
CONECT      CCH    3 CCI  CCG  HBE 
CONECT      CCF    3 CCG  NCA  CCE 
CONECT      CCE    3 CCF  CCD  HBH 
CONECT      CCD    3 CCE  CCC  HBI 
CONECT      CCC    3 CCD  CCB  HBJ 
CONECT      CCB    3 CCC  NCA  HBK 
CONECT      NCA    3RU    CCF  CCB 
CONECT      NBL    3RU    CBG  CBK 
CONECT      CBK    3 NBL  CBJ  HCB 
CONECT      CBJ    3 CBK  CBI  HCC 
CONECT      CBI    3 CBJ  CBH  HCD 
CONECT      CBG    3 NBL  CBF  CBH 
CONECT      CBH    3 CBI  CBG  HCE 
CONECT      CBF    3 CBG  NBA  CBE 
CONECT      CBE    3 CBF  CBD  HCH 
CONECT      CBD    3 CBE  CBC  HCI 
CONECT      CBC    3 CBD  CBB  HCJ 
CONECT      CBB    3 CBC  NBA  HCK 
CONECT      NBA    3RU    CBF  CBB 
CONECT     3HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM2    1 CM2 
CONECT     3HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     1HM1    1 CM1 
CONECT      HNF    1 CNF 
CONECT      HNB    1 CNB 
CONECT      HNC    1 CNC 
CONECT      HND    1 CND 
CONECT     1HL5    1 CL4 
CONECT     2HL5    1 CL4 
CONECT     1HL4    1 CL3 
CONECT     2HL4    1 CL3 
CONECT     1HL3    1 CL2 
CONECT     2HL3    1 CL2 
CONECT     1HL2    1 CL1 
CONECT     2HL2    1 CL1 
CONECT     1HL1    1 CL0 
CONECT     2HL1    1 CL0 
CONECT      HAJ    1 CAI 
CONECT      HAI    1 CAJ 
CONECT      HAG    1 CA0 
CONECT      HAF    1 CAM 
CONECT      HAE    1 CAN 
CONECT      HAN    1 CAE 
CONECT      HAM    1 CAF 
CONECT      HCK    1 CBB 
CONECT      HCJ    1 CBC 
CONECT      HCI    1 CBD 
CONECT      HCH    1 CBE 
CONECT      HCE    1 CBH 
CONECT      HCD    1 CBI 
CONECT      HCC    1 CBJ 
CONECT      HCB    1 CBK 
CONECT      HBK    1 CCB 
CONECT      HBJ    1 CCC 
CONECT      HBI    1 CCD 
CONECT      HBH    1 CCE 
CONECT      HBE    1 CCH 
CONECT      HBD    1 CCI 
CONECT      HBC    1 CCJ 
CONECT      HBB    1 CCK 
END
HET    R5B             97
HETSYN     R5B BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]
HETSYN   2 R5B [3-{[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~
HETSYN   3 R5B N~1~,N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]
HETSYN   4 R5B RUTHENIUM
HETNAM     R5B RUTHENIUM WIRE WC5
FORMUL      R5B    C45 H43 N7 O1 RU1

RESIDUE   R5P     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   2HOP 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT      H51    1 C5  
CONECT      H52    1 C5  
CONECT      HO4    1 O4  
CONECT      HC4    1 C4  
CONECT      HO3    1 O3  
CONECT      HC3    1 C3  
CONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT      HO1    1 O1  
END
HET    R5P             27
HETNAM     R5P RIBOSE-5-PHOSPHATE
FORMUL      R5P    C5 H13 O8 P1

RESIDUE   R64     54
CONECT      O1     2 C2   C9  
CONECT      C2     3 O1   C3   C10 
CONECT      C3     3 C2   C4   C11 
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   C6   O12 
CONECT      C6     3 C5   C7   HC6 
CONECT      C7     3 C6   C8   HC7 
CONECT      C8     3 C7   C9   HC8 
CONECT      C9     3 O1   C4   C8  
CONECT      C10    3 C2   O30  C31 
CONECT      O30    1 C10 
CONECT      C31    3 C10  N32  N35 
CONECT      N32    3 C31  C30  C33 
CONECT      C30    4 N32 1H30 2H30 3H30 
CONECT      C33    3 N32  C34 HC33 
CONECT      C34    3 C33  N35 HC34 
CONECT      N35    2 C31  C34 
CONECT      C11    4 C3  1H11 2H11 3H11 
CONECT      O12    2 C5   C13 
CONECT      C13    4 O12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  N16 1H15 2H15 
CONECT      N16    3 C15  C17 HN16 
CONECT      C17    4 N16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  C23 
CONECT      C19    3 C18  C20 HC19 
CONECT      C20    3 C19  C21 HC20 
CONECT      C21    3 C20  N22 HC21 
CONECT      N22    2 C21  C23 
CONECT      C23    3 C18  N22 HC23 
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      HC8    1 C8  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     HC33    1 C33 
CONECT     HC34    1 C34 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     HN16    1 N16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     HC19    1 C19 
CONECT     HC20    1 C20 
CONECT     HC21    1 C21 
CONECT     HC23    1 C23 
END
HET    R64             54
HETNAM     R64 (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-
HETNAM   2 R64 3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE
FORMUL      R64    C23 H24 N4 O3

RESIDUE   R68     81
CONECT      O22    1 C21 
CONECT      C21    3 O22  N23  C14 
CONECT      C14    3 C21  C15  C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  N11  H12 
CONECT      N11    2 C12  C16 
CONECT      C16    3 N11  C15  H16 
CONECT      C15    3 C14  C16  H15 
CONECT      N23    3 C21  C31  H23 
CONECT      C31    4 N23  C32  C37  H31 
CONECT      C32    4 C31  N33 1H32 2H32 
CONECT      N33    3 C32  C34  H33 
CONECT      C34    4 N33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C31  C36  N41  H37 
CONECT      N41    3 C37  C42  H41 
CONECT      C42    3 N41  C51  O43 
CONECT      O43    1 C42 
CONECT      C51    3 C42  C56  C52 
CONECT      C52    3 C51  H52  C53 
CONECT      C53    3 C52  C54  H53 
CONECT      C56    3 C51  C55  H56 
CONECT      C55    3 C56  C54  H55 
CONECT      C54    3 C53  C55  C61 
CONECT      C61    3 C54  C71  O62 
CONECT      O62    1 C61 
CONECT      C71    3 C61  C76  C72 
CONECT      C72    3 C71  O82  C73 
CONECT      O82    2 C72  H82 
CONECT      C73    3 C72  H73  C74 
CONECT      C74    3 C73  H74  C75 
CONECT      C75    3 C74  C76  C91 
CONECT      C76    3 C71  C75  F89 
CONECT      F89    1 C76 
CONECT      C91    4 C75  H91  N96  C92 
CONECT      C92    4 C91  C93  C97  C98 
CONECT      C97    4 C92 1H97 2H97 3H97 
CONECT      C98    4 C92 1H98 2H98 3H98 
CONECT      C93    4 C92  C94 1H93 2H93 
CONECT      C94    4 C93  C95 1H94 2H94 
CONECT      C95    4 C94  N96 1H95 2H95 
CONECT      N96    3 C91  C95  H96 
CONECT      H82    1 O82 
CONECT      H73    1 C73 
CONECT      H74    1 C74 
CONECT      H55    1 C55 
CONECT      H56    1 C56 
CONECT      H52    1 C52 
CONECT      H53    1 C53 
CONECT      H41    1 N41 
CONECT      H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 N33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H23    1 N23 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H91    1 C91 
CONECT      H96    1 N96 
CONECT     1H95    1 C95 
CONECT     2H95    1 C95 
CONECT     1H94    1 C94 
CONECT     2H94    1 C94 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     1H97    1 C97 
CONECT     2H97    1 C97 
CONECT     3H97    1 C97 
CONECT     1H98    1 C98 
CONECT     2H98    1 C98 
CONECT     3H98    1 C98 
END
HET    R68             81
HETNAM     R68 N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO
HETNAM   2 R68 -6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}
HETNAM   3 R68 ISONICOTINAMIDE
FORMUL      R68    C33 H38 N5 O4 F1

RESIDUE   R69     68
CONECT      O22    1 C21 
CONECT      C21    3 O22  N23  C14 
CONECT      C14    3 C21  C15  C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  N11  H12 
CONECT      N11    2 C12  C16 
CONECT      C16    3 N11  C15  H16 
CONECT      C15    3 C14  C16  H15 
CONECT      N23    3 C21  C31  H23 
CONECT      C31    4 N23  C32  C37  H31 
CONECT      C32    4 C31  N33 1H32 2H32 
CONECT      N33    3 C32  C34  H33 
CONECT      C34    4 N33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C31  C36  N41  H37 
CONECT      N41    3 C37  C42  H41 
CONECT      C42    3 N41  C51  O43 
CONECT      O43    1 C42 
CONECT      C51    3 C42  C56  C52 
CONECT      C52    3 C51  H52  C53 
CONECT      C53    3 C52  C54  H53 
CONECT      C56    3 C51  C55  H56 
CONECT      C55    3 C56  C54  H55 
CONECT      C54    3 C53  C55  C61 
CONECT      C61    3 C54  C71  O62 
CONECT      O62    1 C61 
CONECT      C71    3 C61  C76  C72 
CONECT      C72    3 C71  O92  C73 
CONECT      O92    2 C72  H92 
CONECT      C73    3 C72  H73  C74 
CONECT      C74    3 C73  H74  C75 
CONECT      C76    3 C71  C75  H76 
CONECT      C75    3 C74  C76  N95 
CONECT      N95    3 C75  C98  C99 
CONECT      C98    4 N95 1H98 2H98 3H98 
CONECT      C99    4 N95 1H99 2H99 3H99 
CONECT      H92    1 O92 
CONECT      H73    1 C73 
CONECT      H74    1 C74 
CONECT      H76    1 C76 
CONECT      H55    1 C55 
CONECT      H56    1 C56 
CONECT      H52    1 C52 
CONECT      H53    1 C53 
CONECT      H41    1 N41 
CONECT      H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 N33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H23    1 N23 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H98    1 C98 
CONECT     2H98    1 C98 
CONECT     3H98    1 C98 
CONECT     1H99    1 C99 
CONECT     2H99    1 C99 
CONECT     3H99    1 C99 
END
HET    R69             68
HETNAM     R69 N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}
HETNAM   2 R69 AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
FORMUL      R69    C28 H31 N5 O4

RESIDUE   R6A    100
CONECT      CM2    4NNG  3HM2 2HM2 1HM2 
CONECT     NNG     3 CM2  CM1  CNE 
CONECT      CM1    4NNG  3HM1 2HM1 1HM1 
CONECT      CNE    3NNG   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  CL4 
CONECT      CL4    4 OL5  CL3 1HL6 2HL6 
CONECT      CL3    4 CL4  CL2 1HL5 2HL5 
CONECT      CL2    4 CL3  CL1 1HL4 2HL4 
CONECT      CL1    4 CL2  CL0 1HL3 2HL3 
CONECT      CAK    3 CAB  CAJ  CA0 
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      CA0    3 CAK  CAM  CL5 
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    3 NAA  CAM  HAN 
CONECT      CAM    3 CA0  CAN  HAM 
CONECT     RU      6 NAD  NAA  NCL  NCA  NBL  NBA 
CONECT      NCL    3RU    CCG  CCK 
CONECT      CCK    3 NCL  CCJ  HCK 
CONECT      CCJ    3 CCK  CCI  HCJ 
CONECT      CCI    3 CCJ  CCH  HCI 
CONECT      CCG    3 NCL  CCF  CCH 
CONECT      CCH    3 CCI  CCG  HCH 
CONECT      CCF    3 CCG  NCA  CCE 
CONECT      CCE    3 CCF  CCD  HCE 
CONECT      CCD    3 CCE  CCC  HCD 
CONECT      CCC    3 CCD  CCB  HCC 
CONECT      CCB    3 CCC  NCA  HCB 
CONECT      NCA    3RU    CCF  CCB 
CONECT      NBL    3RU    CBG  CBK 
CONECT      CBK    3 NBL  CBJ  HBK 
CONECT      CL0    4 CL1  CL5 1HL2 2HL2 
CONECT      CBJ    3 CBK  CBI  HBJ 
CONECT      CBI    3 CBJ  CBH  HBI 
CONECT      CL5    4 CA0  CL0 1HL1 2HL1 
CONECT      CBG    3 NBL  CBF  CBH 
CONECT      CBH    3 CBI  CBG  HBH 
CONECT      CBF    3 CBG  NBA  CBE 
CONECT      CBE    3 CBF  CBD  HBE 
CONECT      CBD    3 CBE  CBC  HBD 
CONECT      CBC    3 CBD  CBB  HBC 
CONECT      CBB    3 CBC  NBA  HBB 
CONECT      NBA    3RU    CBF  CBB 
CONECT     3HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM2    1 CM2 
CONECT     3HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     1HM1    1 CM1 
CONECT      HNF    1 CNF 
CONECT      HNB    1 CNB 
CONECT      HNC    1 CNC 
CONECT      HND    1 CND 
CONECT     1HL6    1 CL4 
CONECT     2HL6    1 CL4 
CONECT     1HL5    1 CL3 
CONECT     2HL5    1 CL3 
CONECT     1HL4    1 CL2 
CONECT     2HL4    1 CL2 
CONECT     1HL3    1 CL1 
CONECT     2HL3    1 CL1 
CONECT     1HL2    1 CL0 
CONECT     2HL2    1 CL0 
CONECT     1HL1    1 CL5 
CONECT     2HL1    1 CL5 
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      HAM    1 CAM 
CONECT      HCK    1 CCK 
CONECT      HCJ    1 CCJ 
CONECT      HCI    1 CCI 
CONECT      HCH    1 CCH 
CONECT      HCE    1 CCE 
CONECT      HCD    1 CCD 
CONECT      HCC    1 CCC 
CONECT      HCB    1 CCB 
CONECT      HBK    1 CBK 
CONECT      HBJ    1 CBJ 
CONECT      HBI    1 CBI 
CONECT      HBH    1 CBH 
CONECT      HBE    1 CBE 
CONECT      HBD    1 CBD 
CONECT      HBC    1 CBC 
CONECT      HBB    1 CBB 
END
HET    R6A            100
HETSYN     R6A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]
HETSYN   2 R6A [3-{[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~
HETSYN   3 R6A N~1~,N~10~)HEXYL]OXY}-N,N-DIMETHYLANILINATO(2-)]
HETSYN   4 R6A RUTHENIUM
HETNAM     R6A RUTHENIUM WIRE, 6 CARBON LINKER
FORMUL      R6A    C46 H45 N7 O1 RU1

RESIDUE   R6C     51
CONECT      OAP    2 HAP  CAQ 
CONECT      CAQ    4 OAP 1HAQ 2HAQ  CAR 
CONECT      CAR    4 CAQ  HAR  NAS  CAK 
CONECT      CAK    4 CAR 1HAK 2HAK  CAI 
CONECT      CAI    4 CAK 1HAI 2HAI 3HAI 
CONECT      NAS    3 CAR  HAS  CAT 
CONECT      CAT    3 NAS  NAU  NAL 
CONECT      NAU    2 CAT  CAV 
CONECT      CAV    3 NAU  CAN  NAW 
CONECT      NAW    3 CAV  CAX  CAZ 
CONECT      CAZ    4 NAW  HAZ  CAY  CBA 
CONECT      CAY    4 CAZ 1HAY 2HAY 3HAY 
CONECT      CBA    4 CAZ 1HBA 2HBA 3HBA 
CONECT      CAX    3 NAW  NAO  HAX 
CONECT      CAN    3 CAV  NAO  CAM 
CONECT      NAO    2 CAX  CAN 
CONECT      NAL    2 CAT  CAM 
CONECT      CAM    3 CAN  NAL  OAJ 
CONECT      OAJ    2 CAM  CAD 
CONECT      CAD    4 OAJ 1HAD 2HAD  CAE 
CONECT      CAE    3 CAD  CAB  CAG 
CONECT      CAG    3 CAE  CAH  HAG 
CONECT      CAH    3 CAG  CAF  HAH 
CONECT      CAF    3 CAH  CAC  HAF 
CONECT      CAC    3 CAF  CAB  HAC 
CONECT      CAB    3 CAE  CAC  HAB 
CONECT      HAP    1 OAP 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT      HAR    1 CAR 
CONECT      HAS    1 NAS 
CONECT      HAX    1 CAX 
CONECT      HAZ    1 CAZ 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     3HAY    1 CAY 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     3HBA    1 CBA 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT      HAF    1 CAF 
CONECT      HAH    1 CAH 
CONECT      HAG    1 CAG 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     3HAI    1 CAI 
END
HET    R6C             51
HETSYN     R6C O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-
HETSYN   2 R6C PURIN-2-YLAMINO)-BUTAN-1-OL
HETNAM     R6C (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]
HETNAM   2 R6C AMINO}BUTAN-1-OL
FORMUL      R6C    C19 H25 N5 O2

RESIDUE   R71     55
CONECT      C8     3 C7   C13  C9  
CONECT      C7     3 C8   O21  C1  
CONECT      O21    1 C7  
CONECT      C1     3 C7   C6   C2  
CONECT      C6     3 C1   F22  C5  
CONECT      F22    1 C6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   O14  C3  
CONECT      O14    2 C4   C15 
CONECT      C15    4 O14  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  N24 1H20 2H20 
CONECT      N24    3 C20  C27  C25 
CONECT      C27    4 N24 1H27 2H27 3H27 
CONECT      C25    4 N24  C26 1H25 2H25 
CONECT      C26    3 C25  C29  H26 
CONECT      C29    3 C26 1H29 2H29 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C1   C3   H2  
CONECT      C13    3 C8   C12  H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C12 BR23  C10 
CONECT     BR23    1 C11 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C8   C10  H9  
CONECT      H13    1 C13 
CONECT      H9     1 C9  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H12    1 C12 
CONECT      H10    1 C10 
END
HET    R71             55
HETSYN     R71 R048-8071
HETNAM     R71 [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL]
HETNAM   2 R71 (4-BROMOPHENYL)METHANONE
FORMUL      R71    C23 H27 N1 O2 BR1 F1

RESIDUE   R79     55
CONECT      C3A    3 C2A 1H3A 2H3A 
CONECT      C2A    3 C3A  C1A  H2A 
CONECT      C1A    4 C2A  N1  1H1A 2H1A 
CONECT      N1     3 C1A  C1B  C1E 
CONECT      C1B    4 N1   C2B 1H1B 2H1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B 1H3B 2H3B 
CONECT      C4B    4 C3B  C5B 1H4B 2H4B 
CONECT      C5B    4 C4B  C6B 1H5B 2H5B 
CONECT      C6B    4 C5B  O   1H6B 2H6B 
CONECT      O      2 C6B  C6C 
CONECT      C6C    3 O    C7C  C5C 
CONECT      C7C    3 C6C  C7P  H7C 
CONECT      C7P    3 C7C  S1C  C3P 
CONECT      S1C    2 C7P  N2C 
CONECT      N2C    2 S1C  C3C 
CONECT      C3C    3 N2C  C3P  C1D 
CONECT      C3P    3 C7P  C3C  C4C 
CONECT      C4C    3 C3P  C5C  H4C 
CONECT      C5C    3 C6C  C4C  H5C 
CONECT      C1D    3 C3C  C6D  C2D 
CONECT      C6D    3 C1D  C5D  H6D 
CONECT      C5D    3 C6D  C4D  H5D 
CONECT      C4D    3 C5D  C3D BR27 
CONECT      C3D    3 C4D  C2D  H3D 
CONECT      C2D    3 C1D  C3D  H2D 
CONECT     BR27    1 C4D 
CONECT      C1E    4 N1  1H1F 2H1F 3H1F 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT      H2A    1 C2A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     1H1F    1 C1E 
CONECT     2H1F    1 C1E 
CONECT     3H1F    1 C1E 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H7C    1 C7C 
CONECT      H5C    1 C5C 
CONECT      H4C    1 C4C 
CONECT      H6D    1 C6D 
CONECT      H2D    1 C2D 
CONECT      H5D    1 C5D 
CONECT      H3D    1 C3D 
END
HET    R79             55
HETNAM     R79 N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}
HETNAM   2 R79 HEXYL)-N-METHYLPROP-2-EN-1-AMINE
FORMUL      R79    C23 H27 N2 O1 BR1 S1

RESIDUE   R7A     40
CONECT      O      2 C    HO  
CONECT      C      3 O    OXT  CA  
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  2HN  1HN  
CONECT      CB     4 CA   SG  2HB  1HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   CE  
CONECT      CE     4 SD   C3  2HE  1HE  
CONECT      C3     3 CE   C4   C2  
CONECT      C2     4 C3   N1   C9   C8  
CONECT      C9     4 C2  3H9  2H9  1H9  
CONECT      C8     4 C2  3H8  2H8  1H8  
CONECT      C4     3 C3  BR4   C5  
CONECT     BR4     1 C4  
CONECT      C5     4 C4   N1   C6   C7  
CONECT      C6     4 C5  3H6  2H6  1H6  
CONECT      C7     4 C5  3H7  2H7  1H7  
CONECT      N1     3 C2   C5   O1  
CONECT      O1     1 N1  
CONECT      OXT    1 C   
CONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    R7A             40
HETSYN     R7A S-(THIOMETHYL-3-[4-BROMO-2,2,5,5-TETRAMETHYL PYRROLINE
HETSYN   2 R7A -1-OXYL])CYSTEINE
HETNAM     R7A 3-S-[(4-BROMO-2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H
HETNAM   2 R7A -PYRROL-3-YL)METHYL]SULFANYL-L-CYSTEINE
FORMUL      R7A    C12 H20 N2 O3 BR1 S2

RESIDUE   R7U    103
CONECT      CM2    4NNG  3HM2 2HM2 1HM2 
CONECT     NNG     3 CM2  CM1  CNE 
CONECT      CM1    4NNG  3HM1 2HM1 1HM1 
CONECT      CNE    3NNG   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  CL4 
CONECT      CL4    4 OL5  CL3 1HL7 2HL7 
CONECT      CL3    4 CL4  CL2 1HL6 2HL6 
CONECT      CL2    4 CL3  CL1 1HL5 2HL5 
CONECT      CL1    4 CL2  CL0 1HL4 2HL4 
CONECT      CAK    3 CAB  CAJ  CA0 
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      CA0    3 CAK  CAM  CL6 
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    3 NAA  CAM  HAN 
CONECT      CAM    3 CA0  CAN  HAM 
CONECT     RU      6 NAD  NAA  NCL  NCA  NBL  NBA 
CONECT      NCL    3RU    CCK  CCG 
CONECT      CCK    3 NCL  CCJ  HCB 
CONECT      CCJ    3 CCK  CCI  HCC 
CONECT      CCI    3 CCJ  CCH  HCD 
CONECT      CCG    3 NCL  CCH  CCF 
CONECT      CCH    3 CCI  CCG  HCE 
CONECT      CCF    3 CCG  CCE  NCA 
CONECT      CCE    3 CCF  CCD  HCH 
CONECT      CCD    3 CCE  CCC  HCI 
CONECT      CCC    3 CCD  CCB  HCJ 
CONECT      CCB    3 CCC  NCA  HCK 
CONECT      NCA    3RU    CCF  CCB 
CONECT      NBL    3RU    CBG  CBK 
CONECT      CBK    3 NBL  CBJ  HBB 
CONECT      CL0    4 CL1  CL5 1HL3 2HL3 
CONECT      CBJ    3 CBK  CBI  HBC 
CONECT      CBI    3 CBJ  CBH  HBD 
CONECT      CL6    4 CA0  CL5 1HL1 2HL1 
CONECT      CL5    4 CL0  CL6 1HL2 2HL2 
CONECT      CBG    3 NBL  CBF  CBH 
CONECT      CBH    3 CBI  CBG  HBE 
CONECT      CBF    3 CBG  NBA  CBE 
CONECT      CBE    3 CBF  CBD  HBH 
CONECT      CBD    3 CBE  CBC  HBI 
CONECT      CBC    3 CBD  CBB  HBJ 
CONECT      CBB    3 CBC  NBA  HBK 
CONECT      NBA    3RU    CBF  CBB 
CONECT     3HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM2    1 CM2 
CONECT     3HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     1HM1    1 CM1 
CONECT      HNF    1 CNF 
CONECT      HNB    1 CNB 
CONECT      HNC    1 CNC 
CONECT      HND    1 CND 
CONECT     1HL7    1 CL4 
CONECT     2HL7    1 CL4 
CONECT     1HL6    1 CL3 
CONECT     2HL6    1 CL3 
CONECT     1HL5    1 CL2 
CONECT     2HL5    1 CL2 
CONECT     1HL4    1 CL1 
CONECT     2HL4    1 CL1 
CONECT     1HL3    1 CL0 
CONECT     2HL3    1 CL0 
CONECT     1HL2    1 CL5 
CONECT     2HL2    1 CL5 
CONECT     1HL1    1 CL6 
CONECT     2HL1    1 CL6 
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      HAM    1 CAM 
CONECT      HCK    1 CCB 
CONECT      HCJ    1 CCC 
CONECT      HCI    1 CCD 
CONECT      HCH    1 CCE 
CONECT      HCE    1 CCH 
CONECT      HCD    1 CCI 
CONECT      HCC    1 CCJ 
CONECT      HCB    1 CCK 
CONECT      HBK    1 CBB 
CONECT      HBJ    1 CBC 
CONECT      HBI    1 CBD 
CONECT      HBH    1 CBE 
CONECT      HBE    1 CBH 
CONECT      HBD    1 CBI 
CONECT      HBC    1 CBJ 
CONECT      HBB    1 CBK 
END
HET    R7U            103
HETSYN     R7U BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]
HETSYN   2 R7U [3-{[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~
HETSYN   3 R7U N~1~,N~10~)HEPTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]
HETSYN   4 R7U RUTHENIUM
HETNAM     R7U RUTHENIUM WIRE, 7 CARBON LINKER
FORMUL      R7U    C47 H47 N7 O1 RU1

RESIDUE   R86     72
CONECT      C48    4 O47 1H48 2H48 3H48 
CONECT      O47    2 C48  C44 
CONECT      C44    3 O47  C45  C43 
CONECT      C45    3 C44  C46  H45 
CONECT      C46    3 C45  C41  H46 
CONECT      C43    3 C44  C42  H43 
CONECT      C42    3 C43  C41  H42 
CONECT      C41    3 C46  C42  C38 
CONECT      C38    4 C41  C37 1H38 2H38 
CONECT      C37    4 C38  N35 1H37 2H37 
CONECT      N35    3 C37  C33 HN35 
CONECT      C33    3 N35  C32  O34 
CONECT      O34    1 C33 
CONECT      C32    4 C33  C25 1H32 2H32 
CONECT      C25    4 C32  C26  N24  H25 
CONECT      C26    4 C25  N21 1H26 2H26 
CONECT      N24    3 C25  C27  C23 
CONECT      C27    3 N24  O28  C29 
CONECT      O28    1 C27 
CONECT      C29    4 C27  C30  C31  H29 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C23    4 N24  C22 1H23 2H23 
CONECT      C22    4 C23  N21 1H22 2H22 
CONECT      N21    3 C26  C22  C13 
CONECT      C13    3 N21  C14  N12 
CONECT      N12    2 C13  C11 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C17  N16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      N16    2 C15  C11 
CONECT      C11    3 N12  N16  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     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT      H43    1 C43 
CONECT      H42    1 C42 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     HN35    1 N35 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
END
HET    R86             72
HETNAM     R86 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-
HETNAM   2 R86 YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)
HETNAM   3 R86 ETHYL]ACETAMIDE
FORMUL      R86    C27 H35 N7 O3

RESIDUE   R88     47
CONECT      C1A    3 C1   C6A  C2A 
CONECT      C1     3 C1A  O2   C1B 
CONECT      O2     1 C1  
CONECT      C1B    3 C1   C6B  C2B 
CONECT      C6B    3 C1B  C5B  H6  
CONECT      C5B    3 C6B  C4B  H5  
CONECT      C4B    3 C5B  C3B  O1C 
CONECT      C2C    4 C3C  O1C 1H15 2H15 
CONECT      C3C    3 C2C  C4C  H16 
CONECT      C4C    3 C3C  C5C  H17 
CONECT      C5C    4 C4C  N1D 1H20 2H20 
CONECT      N1D    3 C5C  C1F  C1E 
CONECT      C1F    4 N1D 1H27 2H27 3H27 
CONECT      C1E    4 N1D  C2E  C3E  H25 
CONECT      C2E    4 C1E  C3E 1H26 2H26 
CONECT      C3B    3 C4B  C2B  H3  
CONECT      C2B    3 C1B  C3B  H2  
CONECT      C6A    3 C1A  C5A  H13 
CONECT      C5A    3 C6A  C4A  H12 
CONECT      C4A    3 C5A BR23  C3A 
CONECT      O1C    2 C4B  C2C 
CONECT      C3E    4 C1E  C2E 1H3E 2H3E 
CONECT     BR23    1 C4A 
CONECT      C3A    3 C4A  C2A  H10 
CONECT      C2A    3 C1A  C3A  H9  
CONECT      H13    1 C6A 
CONECT      H9     1 C2A 
CONECT      H6     1 C6B 
CONECT      H2     1 C2B 
CONECT      H5     1 C5B 
CONECT      H3     1 C3B 
CONECT     1H15    1 C2C 
CONECT     2H15    1 C2C 
CONECT      H16    1 C3C 
CONECT      H17    1 C4C 
CONECT     1H20    1 C5C 
CONECT     2H20    1 C5C 
CONECT     1H27    1 C1F 
CONECT     2H27    1 C1F 
CONECT     3H27    1 C1F 
CONECT      H25    1 C1E 
CONECT     1H26    1 C2E 
CONECT     2H26    1 C2E 
CONECT     1H3E    1 C3E 
CONECT     2H3E    1 C3E 
CONECT      H12    1 C5A 
CONECT      H10    1 C3A 
END
HET    R88             47
HETNAM     R88 (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]
HETNAM   2 R88 BUT-2-ENYL}OXY)PHENYL]METHANONE
FORMUL      R88    C21 H22 N1 O2 BR1

RESIDUE   R94     75
CONECT      O62    1 C61 
CONECT      C61    3 O62  C71  C54 
CONECT      C71    3 C61  C76  C72 
CONECT      C72    3 C71  O92  C73 
CONECT      C73    3 C72  H73  C74 
CONECT      C74    3 C73  H74  C75 
CONECT      C75    3 C74  C76  N91 
CONECT      N91    3 C75  C96  C92 
CONECT      C92    4 N91  C93 1H92 2H92 
CONECT      C93    4 C92  C94 1H93 2H93 
CONECT      C94    4 C93  C95 1H94 2H94 
CONECT      C95    4 C94  C96 1H95 2H95 
CONECT      C96    4 N91  C95 1H96 2H96 
CONECT      C76    3 C71  C75  H76 
CONECT      O92    2 C72  H92 
CONECT      C54    3 C61  C53  C55 
CONECT      C55    3 C54  C56  H55 
CONECT      C56    3 C55  C51  H56 
CONECT      C53    3 C54  H53  C52 
CONECT      C52    3 C53  H52  C51 
CONECT      C51    3 C56  C52  C42 
CONECT      C42    3 C51  O43  N41 
CONECT      O43    1 C42 
CONECT      N41    3 C42  H41  C37 
CONECT      C37    4 N41  H37  C36  C31 
CONECT      C36    4 C37 1H36 2H36  C35 
CONECT      C35    4 C36 1H35 2H35  C34 
CONECT      C34    4 C35 1H34 2H34  N33 
CONECT      N33    3 C34  H33  C32 
CONECT      C32    4 N33 1H32 2H32  C31 
CONECT      C31    4 C37  C32  H31  N23 
CONECT      N23    3 C31  H23  C21 
CONECT      C21    3 N23  O22  C14 
CONECT      O22    1 C21 
CONECT      C14    3 C21  C15  C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  N11  H12 
CONECT      N11    2 C12  C16 
CONECT      C16    3 N11  C15  H16 
CONECT      C15    3 C14  C16  H15 
CONECT      H92    1 O92 
CONECT      H73    1 C73 
CONECT      H74    1 C74 
CONECT      H76    1 C76 
CONECT      H53    1 C53 
CONECT      H52    1 C52 
CONECT      H56    1 C56 
CONECT      H55    1 C55 
CONECT      H41    1 N41 
CONECT      H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 N33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H23    1 N23 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H96    1 C96 
CONECT     2H96    1 C96 
CONECT     1H95    1 C95 
CONECT     2H95    1 C95 
CONECT     1H94    1 C94 
CONECT     2H94    1 C94 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
END
HET    R94             75
HETNAM     R94 N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]
HETNAM   2 R94 AMINO}AZEPAN-3-YL)ISONICOTINAMIDE
FORMUL      R94    C31 H35 N5 O4

RESIDUE   R96     81
CONECT      O22    1 C21 
CONECT      C21    3 O22  N23  C14 
CONECT      C14    3 C21  C15  C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  N11  H12 
CONECT      N11    2 C12  C16 
CONECT      C16    3 N11  C15  H16 
CONECT      C15    3 C14  C16  H15 
CONECT      N23    3 C21  C31  H23 
CONECT      C31    4 N23  C32  C37  H31 
CONECT      C32    4 C31  N33 1H32 2H32 
CONECT      N33    3 C32  C34  H33 
CONECT      C34    4 N33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C31  C36  N41  H37 
CONECT      N41    3 C37  C42  H41 
CONECT      C42    3 N41  C51  O43 
CONECT      O43    1 C42 
CONECT      C51    3 C42  C56  C52 
CONECT      C52    3 C51  H52  C53 
CONECT      C53    3 C52  C54  H53 
CONECT      C56    3 C51  C55  H56 
CONECT      C55    3 C56  C54  H55 
CONECT      C54    3 C53  C55  C61 
CONECT      C61    3 C54  C71  O62 
CONECT      O62    1 C61 
CONECT      C71    3 C61  C76  C72 
CONECT      C72    3 C71  O92  C73 
CONECT      O92    2 C72  H92 
CONECT      C73    3 C72  H73  C74 
CONECT      C74    3 C73  H74  C75 
CONECT      C76    3 C71  C75  H76 
CONECT      C75    3 C74  C76  N91 
CONECT      N91    3 C75  C92  C96 
CONECT      C92    4 N91 1H92 2H92  C93 
CONECT      C93    4 C92 1H93 2H93  C94 
CONECT      C94    4 C93 1H94 2H94  C95 
CONECT      C95    4 C94  C97  C98  C96 
CONECT      C97    4 C95 1H97 2H97 3H97 
CONECT      C98    4 C95 1H98 2H98 3H98 
CONECT      C96    4 N91  C95 1H96 2H96 
CONECT      H92    1 O92 
CONECT      H73    1 C73 
CONECT      H74    1 C74 
CONECT      H76    1 C76 
CONECT      H55    1 C55 
CONECT      H56    1 C56 
CONECT      H52    1 C52 
CONECT      H53    1 C53 
CONECT      H41    1 N41 
CONECT      H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 N33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H23    1 N23 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     1H93    1 C93 
CONECT     2H93    1 C93 
CONECT     1H94    1 C94 
CONECT     2H94    1 C94 
CONECT     1H97    1 C97 
CONECT     2H97    1 C97 
CONECT     3H97    1 C97 
CONECT     1H98    1 C98 
CONECT     2H98    1 C98 
CONECT     3H98    1 C98 
CONECT     1H96    1 C96 
CONECT     2H96    1 C96 
END
HET    R96             81
HETNAM     R96 N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-
HETNAM   2 R96 HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]
HETNAM   3 R96 ISONICOTINAMIDE
FORMUL      R96    C33 H39 N5 O4

RESIDUE   R99     54
CONECT      C1     3 O7   O6   C2  
CONECT      O7     1 C1  
CONECT      O6     2 C1   HO6 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O8   C4  1H3  
CONECT      O8     2 C3   HO8 
CONECT      C4     3 C3   O9   N5  
CONECT      O9     1 C4  
CONECT      N5     3 C4   C10  HN5 
CONECT      C10    4 N5   C12  C11 1H10 
CONECT      C12    4 C10  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18 1H19 
CONECT      C11    3 C10  N20  O26 
CONECT      N20    3 C11  C21  H20 
CONECT      C21    4 N20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C25  C24 1H23 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      O26    1 C11 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H20    1 N20 
CONECT     1H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT      HN5    1 N5  
CONECT      HO8    1 O8  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO6    1 O6  
END
HET    R99             54
HETSYN     R99 WRR-99
HETNAM     R99 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-
HETNAM   2 R99 AMINO-2-METHYLBUTANE
FORMUL      R99    C19 H28 N2 O5

RESIDUE   R9A    109
CONECT      CM2    4NNG  3HM2 2HM2 1HM2 
CONECT     NNG     3 CM2  CM1  CNE 
CONECT      CM1    4NNG  3HM1 2HM1 1HM1 
CONECT      CNE    3NNG   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  CL4 
CONECT      CL4    4 OL5  CL3 1HL9 2HL9 
CONECT      CL3    4 CL4  CL2 1HL8 2HL8 
CONECT      CL2    4 CL3  CL1 1HL7 2HL7 
CONECT      CL1    4 CL2  CL0 1HL6 2HL6 
CONECT      CAK    3 CAB  CAJ  CA0 
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      CA0    3 CAK  CAM  CL8 
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    3 NAA  CAM  HAN 
CONECT      CAM    3 CA0  CAN  HAM 
CONECT     RU      6 NAD  NAA  NCL  NCA  NBL  NBA 
CONECT      NCL    3RU    CCG  CCK 
CONECT      CCK    3 NCL  CCJ  HCK 
CONECT      CCJ    3 CCK  CCI  HCJ 
CONECT      CCI    3 CCJ  CCH  HCI 
CONECT      CCG    3 NCL  CCF  CCH 
CONECT      CCH    3 CCI  CCG  HCH 
CONECT      CCF    3 CCG  NCA  CCE 
CONECT      CCE    3 CCF  CCD  HCE 
CONECT      CCD    3 CCE  CCC  HCD 
CONECT      CCC    3 CCD  CCB  HCC 
CONECT      CCB    3 CCC  NCA  HCB 
CONECT      NCA    3RU    CCF  CCB 
CONECT      NBL    3RU    CBG  CBK 
CONECT      CBK    3 NBL  CBJ  HBK 
CONECT      CL0    4 CL1  CL5 1HL5 2HL5 
CONECT      CBJ    3 CBK  CBI  HBJ 
CONECT      CBI    3 CBJ  CBH  HBI 
CONECT      CL6    4 CL7  CL5 1HL3 2HL3 
CONECT      CL7    4 CL6  CL8 1HL2 2HL2 
CONECT      CL5    4 CL0  CL6 1HL4 2HL4 
CONECT      CBG    3 NBL  CBF  CBH 
CONECT      CL8    4 CA0  CL7 1HL1 2HL1 
CONECT      CBH    3 CBI  CBG  HBH 
CONECT      CBF    3 CBG  NBA  CBE 
CONECT      CBE    3 CBF  CBD  HBE 
CONECT      CBD    3 CBE  CBC  HBD 
CONECT      CBC    3 CBD  CBB  HBC 
CONECT      CBB    3 CBC  NBA  HBB 
CONECT      NBA    3RU    CBF  CBB 
CONECT     3HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM2    1 CM2 
CONECT     3HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     1HM1    1 CM1 
CONECT      HNF    1 CNF 
CONECT      HNB    1 CNB 
CONECT      HNC    1 CNC 
CONECT      HND    1 CND 
CONECT     1HL9    1 CL4 
CONECT     2HL9    1 CL4 
CONECT     1HL8    1 CL3 
CONECT     2HL8    1 CL3 
CONECT     1HL7    1 CL2 
CONECT     2HL7    1 CL2 
CONECT     1HL6    1 CL1 
CONECT     2HL6    1 CL1 
CONECT     1HL5    1 CL0 
CONECT     2HL5    1 CL0 
CONECT     1HL4    1 CL5 
CONECT     2HL4    1 CL5 
CONECT     1HL3    1 CL6 
CONECT     2HL3    1 CL6 
CONECT     1HL2    1 CL7 
CONECT     2HL2    1 CL7 
CONECT     1HL1    1 CL8 
CONECT     2HL1    1 CL8 
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      HAM    1 CAM 
CONECT      HCK    1 CCK 
CONECT      HCJ    1 CCJ 
CONECT      HCI    1 CCI 
CONECT      HCH    1 CCH 
CONECT      HCE    1 CCE 
CONECT      HCD    1 CCD 
CONECT      HCC    1 CCC 
CONECT      HCB    1 CCB 
CONECT      HBK    1 CBK 
CONECT      HBJ    1 CBJ 
CONECT      HBI    1 CBI 
CONECT      HBH    1 CBH 
CONECT      HBE    1 CBE 
CONECT      HBD    1 CBD 
CONECT      HBC    1 CBC 
CONECT      HBB    1 CBB 
END
HET    R9A            109
HETSYN     R9A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]
HETSYN   2 R9A [3-{[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~
HETSYN   3 R9A N~1~,N~10~)NONYL]OXY}-N,N-DIMETHYLANILINATO(2-)]
HETSYN   4 R9A RUTHENIUM
HETNAM     R9A RUTHENIUM WIRE, 9 CARBON LINKER
FORMUL      R9A    C49 H51 N7 O1 RU1

RESIDUE   RA2     51
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   N11 
CONECT      C3     3 C2   C4   N12 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C5   O49  O50 
CONECT      N11    3 C2   C29  C32 
CONECT      N12    3 C3   C13  H12 
CONECT      C13    4 N12  C14  C21  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C21    4 C13  C23 1H21 2H21 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      C29    4 N11  C30  C38  C42 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 N11  C31  O37 
CONECT      O37    1 C32 
CONECT      C38    4 C29  O39 1H38 2H28 
CONECT      O39    2 C38  H39 
CONECT      C42    4 C29  O43 1H42 2H42 
CONECT      O43    2 C42  H43 
CONECT      O49    2 C10  H49 
CONECT      O50    1 C10 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H12    1 N12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H38    1 C38 
CONECT     2H28    1 C38 
CONECT      H39    1 O39 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H43    1 O43 
xxCONECT      H49    1 O49 
END
HET    RA2             51
HETNAM     RA2 1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-
HETNAM   2 RA2 DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE
FORMUL      RA2    C18 H26 N2 O5

RESIDUE   RA4     70
CONECT      C27    3 C26  C35  C28 
CONECT      C26    3 C27  N24  O25 
CONECT      O25    1 C26 
CONECT      N24    3 C26  C23  H24 
CONECT      C23    4 N24  C18  H23  C22 
CONECT      C22    4 C23 1H22 2H22  C21 
CONECT      C21    4 C22  H21  C20  C19 
CONECT      C20    4 C21 1H20 2H20 3H20 
CONECT      C19    4 C21 1H19 2H19 3H19 
CONECT      C18    3 C23  N16  O17 
CONECT      O17    1 C18 
CONECT      N16    3 C18  C12  C15 
CONECT      C15    4 N16 1H15 2H15  C14 
CONECT      C14    4 C15 1H14 2H14  C13 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 N16  C13  C11  H12 
CONECT      C11    3 C12  N9   O10 
CONECT      O10    1 C11 
CONECT      N9     3 C11  C8   HN9 
CONECT      C8     4 N9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   N4  1H5  2H5  
CONECT      N4     3 C5   C2   HN4 
CONECT      C2     3 N4   N1   N3  
CONECT      N1     2 C2   HN1 
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  C34  N31 
CONECT      N31    3 C30  O32  O33 
CONECT      O32    1 N31 
CONECT      O33    1 N31 
CONECT      C34    3 C30  C35  H34 
CONECT      C35    3 C27  C34  H35 
CONECT      HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN4    1 N4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN9    1 N9  
CONECT      H12    1 C12 
CONECT      H23    1 C23 
CONECT      H24    1 N24 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
END
HET    RA4             70
HETSYN     RA4 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-
HETSYN   2 RA4 PROLYLAMINO)BUTANE
HETNAM     RA4 N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]
HETNAM   2 RA4 AMINO}BUTYL)-L-PROLINAMIDE
FORMUL      RA4    C23 H35 N7 O5

RESIDUE   RA8     72
CONECT      N1     2 HN1  C2  
CONECT      C2     3 N1   N3   N4  
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      N4     3 C2   HN4  C6  
CONECT      C6     4 N4  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   N10 
CONECT      N10    3 C9   H10  C5  
CONECT      C5     3 N10  O12  C11 
CONECT      O12    1 C5  
CONECT      C11    4 C5   H11  N16  C13 
CONECT      N16    3 C11  C18  C17 
CONECT      C18    3 N16  O24  C19 
CONECT      O24    1 C18 
CONECT      C19    4 C18  H19  N25  C20 
CONECT      N25    3 C19  H25  S26 
CONECT      S26    4 N25  O15  O29  C27 
CONECT      O15    1 S26 
CONECT      O29    1 S26 
CONECT      C27    4 S26 1H27 2H27  C30 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20  H21  C23  C22 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C17    4 N16 1H17 2H17  C14 
CONECT      C13    4 C11  C14 1H13 2H13 
CONECT      C14    4 C17  C13 1H14 2H14 
CONECT      C30    3 C27  C35  C31 
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      HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN4    1 N4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 N10 
CONECT      H11    1 C11 
CONECT      H19    1 C19 
CONECT      H25    1 N25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
END
HET    RA8             72
HETSYN     RA8 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-
HETSYN   2 RA8 PROLYLAMINO)BUTANE
HETNAM     RA8 N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]
HETNAM   2 RA8 AMINO}BUTYL)-L-PROLINAMIDE
FORMUL      RA8    C23 H38 N6 O4 S1

RESIDUE   RAA     23
CONECT      C1     4 C2   O5   O1   HC1 
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  1HC6 2HC6 3HC6 
CONECT      O1     2 C1   HO1 
CONECT      HC1    1 C1  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT      HC4    1 C4  
CONECT      HO4    1 O4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
END
HET    RAA             23
HETNAM     RAA ALPHA-RHAMNOSE
FORMUL      RAA    C6 H12 O5

RESIDUE   RAB     32
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C8   C4  
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   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  H1  
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H3  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2'    1 C2' 
CONECT      H1     1 O2' 
CONECT      H3'    1 C3' 
CONECT      H3     1 O3' 
END
HET    RAB             32
HETSYN     RAB 9-BETA-D-ARABINOFURANOSYL-ADENINE
HETNAM     RAB 2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-
HETNAM   2 RAB FURAN-3,4-DIOL
FORMUL      RAB    C10 H13 N5 O4

RESIDUE   RAC     43
CONECT      C1     3 C2   C6   HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C4   C7  
CONECT      C4     3 C3   C5   N2  
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT      C7     3 C3   N1   O1  
CONECT      N1     3 C7   C8   C9  
CONECT      C8     4 N1  1HC8 2HC8 3HC8 
CONECT      C9     4 N1  1HC9 2HC9 3HC9 
CONECT      O1     1 C7  
CONECT      N2     3 C4   C10  HN2 
CONECT      C10    3 N2   O2   O3  
CONECT      O2     1 C10 
CONECT      O3     2 C10  C11 
CONECT      C11    4 O3   C12 1H11 2H11 
CONECT      C12    3 C11  C13  C17 
CONECT      C13    3 C12  C14 CH13 
CONECT      C14    3 C13  C15 CH14 
CONECT      C15    3 C14  C16  C18 
CONECT      C16    3 C15  C17 CH16 
CONECT      C17    3 C12  C16 CH17 
CONECT      C18    3 C15  O4   O5  
CONECT      O4     2 C18  HO4 
CONECT      O5     1 C18 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT      HN2    1 N2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     CH13    1 C13 
CONECT     CH14    1 C14 
CONECT     CH16    1 C16 
CONECT     CH17    1 C17 
xxCONECT      HO4    1 O4  
END
HET    RAC             43
HETNAM     RAC 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-
HETNAM   2 RAC BENZOIC ACID
FORMUL      RAC    C18 H18 N2 O5

RESIDUE   RAD    147
CONECT      C1     3 O1   O2   C2  
CONECT      O1     2 C1   C33 
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3   N7   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C2   C6   C7  
CONECT      C8     3 C9   O4   C7  
CONECT      O3     1 C7  
CONECT      C9     4 C8   C10  O5   O6  
CONECT      O4     1 C8  
CONECT      C10    4 C9   C11  C42  H10 
CONECT      O5     2 C9   C13 
CONECT      O6     2 C9   HO6 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 O5   C12  C14  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  O7   H15 
CONECT      C16    3 C15  C17  C43 
CONECT      O7     2 C15  C49 
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  C23  C44  H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25  C45  H24 
CONECT      C25    3 C24  C26  O8  
CONECT      C26    4 C25  C27  O9   H26 
CONECT      O8     1 C25 
CONECT      C27    4 C26  C28  O10  H27 
CONECT      O9     2 C26  C50 
CONECT      C28    3 C27  C29  C46 
CONECT      O10    2 C27  HOA 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    4 C29  C31  C47  H30 
CONECT      C31    3 C30  C32  O11 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      O11    1 C31 
CONECT      C33    4 O1   C32  C34  H33 
CONECT      C34    4 C33  C35  C48  H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35  C37  C41  H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    4 C37  C39  O12  H38 
CONECT      C39    4 C38  C40  O13  H39 
CONECT      O12    2 C38  C51 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      O13    2 C39  HOD 
CONECT      C41    4 C36  C40 1H41 2H41 
CONECT      C42    4 C10 1H42 2H42 3H42 
CONECT      C43    4 C16 1H43 2H43 3H43 
CONECT      C44    4 C22 1H44 2H44 3H44 
CONECT      C45    4 C24 1H45 2H45 3H45 
CONECT      C46    4 C28 1H46 2H46 3H46 
CONECT      C47    4 C30 1H47 2H47 3H47 
CONECT      C48    4 C34 1H48 2H48 3H48 
CONECT      C49    4 O7   C52 1H49 2H49 
CONECT      C50    4 O9  1H50 2H50 3H50 
CONECT      C51    4 O12 1H51 2H51 3H51 
CONECT      C52    4 C49 1H52 2H52 3H52 
CONECT      C7     3 N7   C8   O3  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H10    1 C10 
CONECT      HO6    1 O6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    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     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      HOA    1 O10 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      HOD    1 O13 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
END
HET    RAD            147
HETNAM     RAD C49-METHYL RAPAMYCIN
FORMUL      RAD    C52 H81 N1 O13

RESIDUE   RAE     22
CONECT      C1     4 C2   O1   O5   HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
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  1HC6 2HC6 3HC6 
CONECT      O1     2 C1   HO1 
CONECT      HC1    1 C1  
CONECT      HO1    1 O1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT      HC4    1 C4  
CONECT      HO4    1 O4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
END
HET    RAE             22
HETNAM     RAE 2-DEOXY-ALPHA-RHAMNOSE
FORMUL      RAE    C6 H12 O4

RESIDUE   RAG     89
CONECT      C26    4 N25 1H26 2H26 3H26 
CONECT      N25    3 C26  C24  H25 
CONECT      C24    3 N25  O28  N23 
CONECT      O28    1 C24 
CONECT      N23    3 C24  C22  H23 
CONECT      C22    3 N23  N27  N21 
CONECT      N27    2 C22  H27 
CONECT      N21    3 C22  C20  H21 
CONECT      C20    4 N21  C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  C30  N16  H17 
CONECT      C30    3 C17  O29  N32 
CONECT      O29    1 C30 
CONECT      N32    3 C30  C31  C40 
CONECT      C31    4 N32 1H31 2H31 3H31 
CONECT      N16    3 C17  C15  H16 
CONECT      C15    3 N16  O14  C13 
CONECT      O14    1 C15 
CONECT      C13    4 C15  C12  N11  H13 
CONECT      C12    4 C13 1H12 2H12 3H12 
CONECT      N11    3 C13  C58  H11 
CONECT      C58    3 N11  O57  C56 
CONECT      O57    1 C58 
CONECT      C56    4 C58  C54 1H56 2H56 
CONECT      C54    4 C56  C53  N51  H54 
CONECT      C53    3 C54  O52  O55 
CONECT      O52    1 C53 
CONECT      O55    2 C53  H55 
CONECT      N51    3 C54  C50  H51 
CONECT      C50    3 N51  O49  C48 
CONECT      O49    1 C50 
CONECT      C48    4 C50  C45 1H48 2H48 
CONECT      C45    4 C48  C46  N43  H45 
CONECT      C46    3 C45  O44  O47 
CONECT      O44    1 C46 
CONECT      O47    2 C46  H47 
CONECT      N43    3 C45  C42  H43 
CONECT      C42    3 N43  O41  C40 
CONECT      O41    1 C42 
CONECT      C40    4 N32  C42  C39  H40 
CONECT      C39    4 C40  C38 1H39 2H39 
CONECT      C38    3 C39  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     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H25    1 N25 
CONECT      H23    1 N23 
CONECT      H21    1 N21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 N16 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H40    1 C40 
CONECT      H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H11    1 N11 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT      H54    1 C54 
CONECT      H51    1 N51 
xxCONECT      H55    1 O55 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT      H45    1 C45 
CONECT      H43    1 N43 
xxCONECT      H47    1 O47 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H33    1 C33 
CONECT      H37    1 C37 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H27    1 N27 
END
HET    RAG             89
HETNAM     RAG ARGIFIN
FORMUL      RAG    C29 H41 N9 O10

RESIDUE   RAI     41
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   N15 
CONECT      C3     3 C2   C4   N12 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C5   O11  O32 
CONECT      O11    2 C10  H11 
CONECT      N12    3 C3   C13  H12 
CONECT      C13    3 N12  N14  N33 
CONECT      N14    3 C13 1H14 2H14 
CONECT      N15    3 C2   C16  C19 
CONECT      C16    4 N15  C17  C24  C28 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    3 N15  C18  O34 
CONECT      C24    4 C16  O25 1H24 2H24 
CONECT      O25    2 C24  H25 
CONECT      C28    4 C16  O29 1H28 2H28 
CONECT      O29    2 C28  H29 
CONECT      O32    1 C10 
CONECT      N33    2 C13  H33 
CONECT      O34    1 C19 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
xxCONECT      H11    1 O11 
CONECT      H12    1 N12 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 O25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 O29 
CONECT      H33    1 N33 
END
HET    RAI             41
HETNAM     RAI 1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)
HETNAM   2 RAI PYRROLIDIN-2-ONE
FORMUL      RAI    C14 H18 N4 O5

RESIDUE   RAJ     68
CONECT      C28    4 N6  1H28 2H28 3H28 
CONECT      N6     3 C28  C29  C27 
CONECT      C29    4 N6  1H29 2H29 3H29 
CONECT      C27    4 N6   C26 1H27 2H27 
CONECT      C26    4 C27  C25 1H26 2H26 
CONECT      C25    4 C26  C20 1H25 2H25 
CONECT      C20    3 C25  C21  C19 
CONECT      C19    3 C20  C18  H19 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C24  C23 
CONECT      C24    4 C22  F1   F2   F3  
CONECT      F2     1 C24 
CONECT      F3     1 C24 
CONECT      F1     1 C24 
CONECT      C23    3 C22  C18  H23 
CONECT      C18    3 C19  C23  N5  
CONECT      N5     3 C18  C17  HN5 
CONECT      C17    3 N5   O1   C12 
CONECT      O1     1 C17 
CONECT      C12    3 C17  C13  C11 
CONECT      C11    3 C12  C10  H11 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C10  C16 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C10    3 C11  C15  N4  
CONECT      N4     3 C10  C9   HN4 
CONECT      C9     3 N4   N3   C5  
CONECT      N3     2 C9   C8  
CONECT      C8     3 N3   C7   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C9   C6   C3  
CONECT      C3     3 C5   N1   C2  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   N2   H1  
CONECT      N2     2 C1   C4  
CONECT      C4     3 N2   N1   H4  
CONECT      N1     2 C3   C4  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H23    1 C23 
CONECT      HN5    1 N5  
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      HN4    1 N4  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
END
HET    RAJ             68
HETNAM     RAJ N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)
HETNAM   2 RAJ PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)
HETNAM   3 RAJ AMINO]BENZAMIDE
FORMUL      RAJ    C29 H29 N6 O1 F3

RESIDUE   RAL     61
CONECT      C1     3 C2   C14  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   S6   C14 
CONECT      S6     2 C5   C7  
CONECT      C7     3 S6   C8   C15 
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  O11  C12 
CONECT      O11    2 C11  HO1 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C8   C12  H13 
CONECT      C14    3 C1   C5   C15 
CONECT      C15    3 C7   C14  C16 
CONECT      C16    3 C15  O16  C17 
CONECT      O16    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  O23 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C17  C21  H22 
CONECT      O23    2 C20  C24 
CONECT      C24    4 O23  C25 1H24 2H24 
CONECT      C25    4 C24  N26 1H25 2H25 
CONECT      N26    3 C25  C27  C31 
CONECT      C27    4 N26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 N26  C30 1H31 2H31 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      HO1    1 O11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
END
HET    RAL             61
HETNAM     RAL RALOXIFENE
FORMUL      RAL    C28 H27 N1 O4 S1

RESIDUE   RAM     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  1H6  2H6  3H6  
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    RAM             23
HETNAM     RAM RHAMNOSE
FORMUL      RAM    C6 H12 O5

RESIDUE   RAN     37
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     4 N2   O7   C8   H7  
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7  1H8  2H8  3H8  
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  1H6  2H6  
CONECT      O6     2 C6   P   
CONECT      P      4 O6   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O3P    2 P   HO3P 
CONECT     HO2P    1 O2P 
CONECT     HO3P    1 O3P 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    RAN             37
HETNAM     RAN PHOSPHORIC ACID MONO-[3,4,6-TRIHYDROXY-5-(1-HYDROXY-
HETNAM   2 RAN ETHYLAMINO)-TETRAHYDRO-PYRAN-2-YLMETHYL] ESTER
FORMUL      RAN    C8 H18 N1 O9 P1

RESIDUE   RAO     26
CONECT      C1     4 O1   C2   O5   HC1 
CONECT      O1     2 C1   C7  
CONECT      C7     4 O1  1HC7 2HC7 3HC7 
CONECT      O2     2 C2   HO2 
CONECT      C2     4 C1   O2   C3   HC2 
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  1HC6 2HC6 3HC6 
CONECT      HC1    1 C1  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT      HC4    1 C4  
CONECT      HO4    1 O4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
END
HET    RAO             26
HETNAM     RAO 1-O-METHYL-ALPHA-RHAMNOSE
FORMUL      RAO    C7 H14 O5

RESIDUE   RAP    144
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   C34 
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3   N7   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C2   C6   C8  
CONECT      C8     3 N7   C9   O3  
CONECT      O3     1 C8  
CONECT      C9     3 C8   C10  O4  
CONECT      O4     1 C9  
CONECT      C10    4 C9   O5   O6   C11 
CONECT      O5     2 C10  C14 
CONECT      O6     2 C10  HO6 
CONECT      C11    4 C10  C12  C43  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 O5   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  O7   H16 
CONECT      O7     2 C16  C50 
CONECT      C17    3 C16  C18  C44 
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 C21  C23  H22 
CONECT      C23    4 C22  C24  C45  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C46  H25 
CONECT      C26    3 C25  C27  O8  
CONECT      O8     1 C26 
CONECT      C27    4 C26  C28  O9   H27 
CONECT      O9     2 C27  C51 
CONECT      C28    4 C27  C29  O10  H28 
CONECT      O10    2 C28  HO1 
CONECT      C29    3 C28  C30  C47 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    4 C30  C32  C48  H31 
CONECT      C32    3 C31  C33  O11 
CONECT      O11    1 C32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 O1   C33  C35  H34 
CONECT      C35    4 C34  C36  C49  H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    4 C36  C38  C42  H37 
CONECT      C38    4 C37  C39 1H38 2H38 
CONECT      C39    4 C38  C40  O12  H39 
CONECT      O12    2 C39  C52 
CONECT      C40    4 C39  C41  O13  H40 
CONECT      O13    2 C40  HO3 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C37  C41 1H42 2H42 
CONECT      C43    4 C11 1H43 2H43 3H43 
CONECT      C44    4 C17 1H44 2H44 3H44 
CONECT      C45    4 C23 1H45 2H45 3H45 
CONECT      C46    4 C25 1H46 2H46 3H46 
CONECT      C47    4 C29 1H47 2H47 3H47 
CONECT      C48    4 C31 1H48 2H48 3H48 
CONECT      C49    4 C35 1H49 2H49 3H49 
CONECT      C50    4 O7  1H50 2H50 3H50 
CONECT      C51    4 O9  1H51 2H51 3H51 
CONECT      C52    4 O12 1H52 2H52 3H52 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    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 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT      HO6    1 O6  
CONECT      HO1    1 O10 
CONECT      HO3    1 O13 
END
HET    RAP            144
HETNAM     RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG
FORMUL      RAP    C51 H79 N1 O13

RESIDUE   RAS     26
CONECT      N10    3 C11  H10  C9  
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    2 C11  C13 
CONECT      C13    2 C12  H13 
CONECT      C9     4 N10  H9   C8   C1  
CONECT      C1     4 C9   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C8  
CONECT      C8     3 C9   C3   C7  
CONECT      C7     3 C8   H7   C6  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C7   C5   H6  
CONECT      H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 N10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    RAS             26
HETSYN     RAS RASAGILINE
HETNAM     RAS N-PROPARGYL-1(R)-AMINONDAN
FORMUL      RAS    C12 H13 N1

RESIDUE   RAZ     41
CONECT      C01    4 N08  C03  C02  H01 
CONECT      C02    4 C01  C05 1H02 2H02 
CONECT      C03    4 C01  C07 1H03 2H03 
CONECT      C05    3 C02  C31  H05 
CONECT      C07    4 C03  C31 1H07 2H07 
CONECT      N08    4 C01  C19  C11  H08 
CONECT      C09    3 C10  C14  H09 
CONECT      C10    4 C09  C11 1H10 2H10 
CONECT      C11    4 N08  C10 1H11 2H11 
CONECT      C14    3 C09  C17  C18 
CONECT      C17    4 C14 1H17 2H17 3H17 
CONECT      C18    4 C14 1H18 2H18 3H18 
CONECT      C19    4 N08 1H19 2H19 3H19 
CONECT      C31    3 C05  C07  C32 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H08    1 N08 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H09    1 C09 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H01    1 C01 
CONECT     1H02    1 C02 
CONECT     2H02    1 C02 
CONECT      H05    1 C05 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
END
HET    RAZ             41
HETSYN     RAZ (4R)-7-AZABISABOLENE; R-AZABISABOLENE
HETNAM     RAZ (1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-
HETNAM   2 RAZ ENAMINIUM
FORMUL      RAZ    C14 H26 N1 1+

RESIDUE   RB       1
CONECT     RB      0
END
HET    RB               1
HETNAM     RB  RUBIDIUM ION
FORMUL      RB     RB1 1+

RESIDUE   RB2     37
CONECT      O17    2 H17  C15 
CONECT      C15    4 O17  H15  O16  C13 
CONECT      O16    2 C15  H16 
CONECT      C13    4 C15  H13  O14  N12 
CONECT      O14    2 C13  H14 
CONECT      N12    3 C13  H12  C6  
CONECT      C6     4 N12  H6   C1   C5  
CONECT      C5     4 C6   C4   H5   C8  
CONECT      C8     4 C5   H8   O10  O9  
CONECT      O10    2 C8   H10 
CONECT      O9     2 C8   C11 
CONECT      C11    4 O9  1H11 2H11 3H11 
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2   H3  CL   
CONECT     CL      1 C3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C6   C2  1H1  2H1  
CONECT      H17    1 O17 
CONECT      H15    1 C15 
CONECT      H16    1 O16 
CONECT      H13    1 C13 
CONECT      H14    1 O14 
CONECT      H12    1 N12 
CONECT      H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H10    1 O10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    RB2             37
HETNAM     RB2 2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}
HETNAM   2 RB2 AMINO)ETHANE-1,1,2-TRIOL
FORMUL      RB2    C10 H20 N1 O5 CL1

RESIDUE   RB3     42
CONECT      O1M    2 C1A  C1  
CONECT      C1A    3 O1M  C2A  O1A 
CONECT      O1A    1 C1A 
CONECT      C2A    4 C1A  C3A 1H2A 2H2A 
CONECT      C3A    4 C2A  O3A  H3A  C4A 
CONECT      C4A    4 C3A 1H4A 2H4A 3H4A 
CONECT      O3A    2 C3A  C1B 
CONECT      C1B    3 O3A  C2B  O1B 
CONECT      O1B    1 C1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  O3B  H3B  C4B 
CONECT      C4B    4 C3B 1H4B 2H4B 3H4B 
CONECT      O3B    2 C3B  C1C 
CONECT      C1C    3 O3B  C2C  O1C 
CONECT      O1C    1 C1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  O3C  H1   C4C 
CONECT      C4C    4 C3C 1H4C 2H4C 3H4C 
CONECT      O3C    2 C3C  H3C 
CONECT      C1     4 O1M 1H1  2H1  3H1  
CONECT      H3C    1 O3C 
CONECT      H1     1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     3H4C    1 C4C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT      H3B    1 C3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     3H4B    1 C4B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT      H3A    1 C3A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    RB3             42
HETSYN     RB3 METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}
HETSYN   2 RB3 BUTANOYL]OXY}BUTANOATE
HETNAM     RB3 (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-
HETNAM   2 RB3 METHYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE
FORMUL      RB3    C13 H22 O7

RESIDUE   RBC     70
CONECT      N0     3 HN0  C11  C1D 
CONECT      C11    4 N0  1H11 2H11  C1  
CONECT      C1     4 C11  H1   O0   C2  
CONECT      O0     2 C1   C12 
CONECT      C12    4 O0  1H12 2H12  C13 
CONECT      C13    3 C12  C14  C19 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  C17  C18 
CONECT      C17    3 C16  H17  C23 
CONECT      C23    3 C17  H23  C25 
CONECT      C25    3 C23  H25  C24 
CONECT      C24    3 C25  H24  C18 
CONECT      C18    3 C16  C24  C19 
CONECT      C19    3 C13  C18  H19 
CONECT      C2     4 C1   H2   C3   C1C 
CONECT      C3     3 C2   C1B  C4  
CONECT      C1B    3 C3   H1B  C1A 
CONECT      C1A    3 C1B  H1A  C6  
CONECT      C6     3 C1A  C5   C7  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C7     4 C6  1H7  2H7   O8  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   OI   CA  
CONECT      OI     1 C9  
CONECT      CA     3 C9   CB   CD  
CONECT      CB     3 CA   HB   CC  
CONECT      CC     3 CB   HC   CH  
CONECT      CH     3 CC   HH   CE  
CONECT      CE     3 CH   HE   CD  
CONECT      CD     3 CA   CE  CL   
CONECT     CL      1 CD  
CONECT      C1C    4 C2   H1C  C21  C1D 
CONECT      C21    4 C1C 1H21 2H21  O31 
CONECT      O31    2 C21  C41 
CONECT      C41    4 O31 1H41 2H41 3H41 
CONECT      C1D    4 N0   C1C 1H1D 2H1D 
CONECT      HN0    1 N0  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H1     1 C1  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H19    1 C19 
CONECT      H2     1 C2  
CONECT      H1B    1 C1B 
CONECT      H1A    1 C1A 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HB     1 CB  
CONECT      HC     1 CC  
CONECT      HH     1 CH  
CONECT      HE     1 CE  
CONECT      H1C    1 C1C 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H1D    1 C1D 
CONECT     2H1D    1 C1D 
END
HET    RBC             70
HETNAM     RBC 4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-NAPHTHYLMETHOXY)
HETNAM   2 RBC PIPERIDIN-4-YL]BENZYL 2-CHLOROBENZOATE
FORMUL      RBC    C32 H32 N1 O4 CL1

RESIDUE   RBE     37
CONECT      C1     4 C7   H1   N1   C2  
CONECT      C2     4 C1   C3   H2   C15 
CONECT      C3     4 C2   O1   H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4   H5   C6   N1  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C1   C6  1H7  2H7  
CONECT      C8     3 C9   O2   O1  
CONECT      C9     3 C8   C14  C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C9   C13  H14 
CONECT      C15    3 C2   O3   O4  
CONECT      N1     4 C1   C5  1HN1 2HN1 
CONECT      O1     2 C3   C8  
CONECT      O2     1 C8  
CONECT      O3     1 C15 
CONECT      O4     1 C15 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H1     1 C1  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
END
HET    RBE             37
HETSYN     RBE NOR-BENZOYLECGONINE
HETNAM     RBE 3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC
HETNAM   2 RBE ACID
FORMUL      RBE    C15 H17 N1 O4

RESIDUE   RBF     47
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   HC6 
CONECT      C7     3 C6   C7M  C8  
CONECT      C7M    4 C7  1HC7 2HC7 3HC7 
CONECT      C8     3 C7   C8M  C9  
CONECT      C8M    4 C8  1HC8 2HC8 3HC8 
CONECT      C9     3 C8   C9A  HC9 
CONECT      C9A    3 C5A  C9   N10 
CONECT      N10    3 C9A  C10  C1* 
CONECT      C10    3 N1   C4A  N10 
CONECT      C1*    4 N10  C2* 1HC1 2HC1 
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* 1HC5 2HC5 
CONECT      O5*    2 C5* HO5* 
CONECT      HN3    1 N3  
CONECT      HC6    1 C6  
CONECT     1HC7    1 C7M 
CONECT     2HC7    1 C7M 
CONECT     3HC7    1 C7M 
CONECT     1HC8    1 C8M 
CONECT     2HC8    1 C8M 
CONECT     3HC8    1 C8M 
CONECT      HC9    1 C9  
CONECT     1HC1    1 C1* 
CONECT     2HC1    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     1HC5    1 C5* 
CONECT     2HC5    1 C5* 
CONECT     HO5*    1 O5* 
END
HET    RBF             47
HETSYN     RBF RIBOFLAVIN; VITAMIN B2
HETNAM     RBF RIBOFLAVINE
FORMUL      RBF    C17 H20 N4 O6

RESIDUE   RBP     47
CONECT      N13    3 H13  C12  C14 
CONECT      C12    4 N13 1H12 2H12  C11 
CONECT      C11    4 C12 1H11 2H11  C3  
CONECT      C3     4 C11  H3   C4   C2  
CONECT      C4     3 C3   C10  C5  
CONECT      C10    3 C4   H10  C9  
CONECT      C9     3 C10  H9   C7  
CONECT      C7     3 C9  BR    C6  
CONECT     BR      1 C7  
CONECT      C6     3 C7   H6   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C2     4 C3   H2   O1   C14 
CONECT      O1     2 C2   C15 
CONECT      C15    4 O1  1H15 2H15  C16 
CONECT      C16    3 C15  C17  C25 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C18  C20  C23 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  H22  C24 
CONECT      C24    3 C22  H24  C23 
CONECT      C23    3 C19  C24  C25 
CONECT      C25    3 C16  C23  H25 
CONECT      C14    4 N13  C2  1H14 2H14 
CONECT      H13    1 N13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H3     1 C3  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
END
HET    RBP             47
HETSYN     RBP TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-
HETSYN   2 RBP PIPERIDINE
HETNAM     RBP (3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)
HETNAM   2 RBP PIPERIDINE
FORMUL      RBP    C22 H22 N1 O1 BR1

RESIDUE   RBS     37
CONECT      O61    1 C10 
CONECT      C10    3 O61  C11  N11 
CONECT      C11    4 C10  C51 1H11 2H11 
CONECT      C51    3 C11 1H51 2H51 
CONECT      N11    3 C10  C9  HN11 
CONECT      C9     3 N11  C13  C8  
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   N1   N3  
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   C20  C4  
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  H3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
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 
CONECT      H3     1 C3  
END
HET    RBS             37
HETNAM     RBS N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
FORMUL      RBS    C17 H15 N4 O1

RESIDUE   RBT    123
CONECT      C1     3 C9   O1   C2  
CONECT      C2     3 C1   N1   C3  
CONECT      C3     3 C2   N2   C4  
CONECT      C4     3 C3   N3   C10 
CONECT      C5     3 C10  C6   C11 
CONECT      C6     3 C5   O3   C7  
CONECT      C7     3 C6   C14  C8  
CONECT      C8     3 C7   O2   C9  
CONECT      C9     3 C1   C8   C10 
CONECT      C10    3 C4   C5   C9  
CONECT      C11    3 C5   C12  O4  
CONECT      C12    4 C11  O5   C13  O3  
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C7  1H14 2H14 3H14 
CONECT      C15    3 N1   O11  C16 
CONECT      C16    3 C15  C30  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    4 C19  C31  C21  H20 
CONECT      C21    4 C20  O10  C22  H21 
CONECT      C22    4 C21  C32  C23  H22 
CONECT      C23    4 C22  O9   C24  H23 
CONECT      C24    4 C23  C33  C25  H24 
CONECT      C25    4 C24  O7   C26  H25 
CONECT      C26    4 C25  C27  C34  H26 
CONECT      C27    4 C26  O6   C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  O5   H29 
CONECT      C30    4 C16 1H30 2H30 3H30 
CONECT      C31    4 C20 1H31 2H31 3H31 
CONECT      C32    4 C22 1H32 2H32 3H32 
CONECT      C33    4 C24 1H33 2H33 3H33 
CONECT      C34    4 C26 1H34 2H34 3H34 
CONECT      C35    3 O7   C36  O8  
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C37    4 O6  1H37 2H37 3H37 
CONECT      C38    4 N2   C40  C39  N3  
CONECT      C39    4 C38  C41 1H39 2H39 
CONECT      C40    4 C38  C42 1H40 2H40 
CONECT      C41    4 C39  N4  1H41 2H41 
CONECT      C42    4 C40  N4  1H42 2H42 
CONECT      C43    4 N4   C44 1H43 2H43 
CONECT      C44    4 C43  C45  C46  H44 
CONECT      C45    4 C44 1H45 2H45 3H45 
CONECT      C46    4 C44 1H46 2H46 3H46 
CONECT      N1     3 C2   C15  HN1 
CONECT      N2     3 C3   C38  HN2 
CONECT      N3     2 C4   C38 
CONECT      N4     3 C41  C42  C43 
CONECT      O1     1 C1  
CONECT      O2     2 C8   HO2 
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  HO9 
CONECT      O10    2 C21  H10 
CONECT      O11    1 C15 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HO2    1 O2  
CONECT      HN1    1 N1  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H21    1 C21 
CONECT      H10    1 O10 
CONECT      H22    1 C22 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H23    1 C23 
CONECT      HO9    1 O9  
CONECT      H24    1 C24 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H25    1 C25 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H26    1 C26 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      HN2    1 N2  
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT      H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
END
HET    RBT            123
HETSYN     RBT (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16,
HETSYN   2 RBT 18,20- TETRAHYDROXY-1'-ISOBUTYL-14-METHOXY-7,9,15,17,
HETSYN   3 RBT 19,21,25- HEPTAMETHYLSPIRO(9,4-(EPOXYPENTADECA(1,11,
HETSYN   4 RBT 13)TRIENIMINO)-2H- FURO(2',3':7,8)NAPHTH(1,2-D)
HETSYN   5 RBT IMIDAZOLE-2,4'-PIPERIDINE)- 5,10,26(3H,9H)-TRIONE,16-
HETSYN   6 RBT ACETATE; ANSAMYCIN
HETNAM     RBT RIFABUTIN
FORMUL      RBT    C46 H62 N4 O11

RESIDUE   RBU     50
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   N1   C6  
CONECT     RU      3 N1   N3   N5  
CONECT      N1     3 C1   C5  RU   
CONECT      N2     2 C6   C10 
CONECT      N3     3RU    C11  C15 
CONECT      N4     2 C16  C20 
CONECT      N5     3RU    C21  C23 
CONECT      N6     3 C21  C22  HN6 
CONECT      C6     3 C5   N2   C7  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 N2   C9   H10 
CONECT      C11    3 N3   C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 N3   C14  C16 
CONECT      C16    3 N4   C15  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 N4   C19  H20 
CONECT      C21    3 N5   N6   H21 
CONECT      C22    3 N6   C23  H22 
CONECT      C23    3 N5   C22  H23 
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      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
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      H20    1 C20 
CONECT      HN6    1 N6  
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
END
HET    RBU             50
HETNAM     RBU RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE
FORMUL      RBU    C23 H20 N6 RU1 3+

RESIDUE   RBZ     43
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   C8  
CONECT      C6     3 C5   C7   C9  
CONECT      C7     3 C7A  C6   H7  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 N1   O4*  C2*  H1* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     2HO*    1 O2* 
CONECT     3HO*    1 O3* 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    RBZ             43
HETNAM     RBZ ALPHA-RIBAZOLE-5'-PHOSPHATE
FORMUL      RBZ    C14 H19 N2 O7 P1

RESIDUE   RC1     41
CONECT      C1     3 C6   C2   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C2   O1   C4   H3  
CONECT      C4     4 C3   C5   O2   H4  
CONECT      C5     4 C4   O3   C6   H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     3 C1   O4   O5  
CONECT      O1     2 C3   P1  
CONECT      O2     2 C4   HO2 
CONECT      O3     2 C5   C8  
CONECT      O4     1 C7  
CONECT      O5     2 C7   HO5 
CONECT      P1     4 O1   O6   O7   O8  
CONECT      O6     1 P1  
CONECT      O7     2 P1   HO7 
CONECT      O8     2 P1   HO8 
CONECT      C8     4 O3   C9   C10  P2  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    3 C8   O9   O10 
CONECT      O9     1 C10 
CONECT      O10    2 C10  H10 
CONECT      P2     4 C8   O11  O12  O13 
CONECT      O11    2 P2   H11 
CONECT      O12    1 P2  
CONECT      O13    2 P2   H13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
xxCONECT      HO7    1 O7  
xxCONECT      HO8    1 O8  
CONECT      H4     1 C4  
CONECT      HO2    1 O2  
xxCONECT      HO5    1 O5  
xxCONECT      H10    1 O10 
xxCONECT      H11    1 O11 
xxCONECT      H13    1 O13 
END
HET    RC1             41
HETNAM     RC1 [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-
HETNAM   2 RC1 HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC
HETNAM   3 RC1 ACID
FORMUL      RC1    C10 H16 O13 P2

RESIDUE   RC7     43
CONECT      C1     4 N2   H1   N3   CA1 
CONECT      N2     2 C1   CA2 
CONECT      CA2    3 N2   CB2  C2  
CONECT      C2     3 CA2  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C1   C2   CA3 
CONECT      CA3    4 N3  1HA3 2HA3  C   
CONECT      C      3 CA3  O    OXT 
CONECT      O      1 C   
CONECT      CA1    4 C1  1HA1 2HA1  CB1 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    3 CB2  CD2  CD1 
CONECT      CD1    3 CG2  HD1  CE1 
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      CB1    4 CA1 1HB1 2HB1  CG1 
CONECT      CG1    3 CB1  CD3  ND1 
CONECT      ND1    2 CG1  CE3 
CONECT      CD3    3 CG1  HD3  NE1 
CONECT      NE1    3 CD3 HNE1  CE3 
CONECT      CE3    3 ND1  NE1  HE3 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HOH    1 OH  
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      H1     1 C1  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HD3    1 CD3 
CONECT     HNE1    1 NE1 
CONECT      HE3    1 CE3 
END
HET    RC7             43
HETSYN     RC7 CHROMOPHORE (HIS, TYR, GLY)
HETNAM     RC7 {(2R)-4-(4-HYDROXYBENZYL)-2-[2-(1H-IMIDAZOL-4-YL)
HETNAM   2 RC7 ETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE
FORMUL      RC7    C17 H18 N4 O4

RESIDUE   RCA     37
CONECT      O2     1 C2  
CONECT      C3     3 C4   C5   C2  
CONECT      C4     4 C3  3H4  2H4  1H4  
CONECT      C5     3 C3   N1   C6  
CONECT      C1     3 N1   N2   O1  
CONECT      N1     3 C5   C1   H1  
CONECT      C2     3 O2   C3   N2  
CONECT      N2     3 C1   C2   H2  
CONECT      O1     1 C1  
CONECT      C11    4 N4   C12  C7   H11 
CONECT      O4     1 C10 
CONECT      O3     1 C9  
CONECT      N4     3 C11  C10  H4  
CONECT      C10    3 O4   N4   N3  
CONECT      C12    4 C11  O5  2H12 1H12 
CONECT      O5     2 C12  H5  
CONECT      C7     4 C11  C9   C6   C8  
CONECT      N3     3 C10  C9   H3  
CONECT      C9     3 O3   C7   N3  
CONECT      C6     4 C5   C7  2H6  1H6  
CONECT      C8     4 C7  3H8  2H8  1H8  
CONECT     3H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT      H1     1 N1  
CONECT      H2     1 N2  
CONECT      H11    1 C11 
CONECT      H4     1 N4  
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT      H5     1 O5  
CONECT      H3     1 N3  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     3H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
END
HET    RCA             37
HETSYN     RCA HYDROXYMETHYL-HYDROTHYMYL-THYMINE; 5-[THYMIN-6-YL]
HETSYN   2 RCA METHYL-6-HYDRO-6-HYDROXYMETHYL-THYMINE
HETNAM     RCA 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-
HETNAM   2 RCA DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5-
HETNAM   3 RCA METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      RCA    C12 H16 N4 O5

RESIDUE   RCL     55
CONECT      O1     2 C1   HO1 
CONECT      C1     3 O1   O2   C2  
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  O12  C13  H12 
CONECT      O12    2 C12 HO12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     HO12    1 O12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    RCL             55
HETNAM     RCL RICINOLEIC ACID
FORMUL      RCL    C18 H34 O3

RESIDUE   RCO     14
CONECT      C1     3 C2   C6   O1  
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      O1     2 C1   H1  
CONECT      O3     2 C3   H3  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 O1  
CONECT      H3     1 O3  
END
HET    RCO             14
HETSYN     RCO 1,3-BENZENEDIOL; 1,3-DIHYDROXYBENZENE
HETNAM     RCO RESORCINOL
FORMUL      RCO    C6 H6 O2

RESIDUE   RDA     46
CONECT      C7     4 O4  1H7  2H7  3H7  
CONECT      O4     2 C7   C6  
CONECT      C6     3 O4   C5   O3  
CONECT      O3     1 C6  
CONECT      C5     3 C6   C8   C4  
CONECT      C4     3 C5   C3   O2  
CONECT      O2     2 C4   HO2 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   O1   C1  
CONECT      O1     2 C2   HO1 
CONECT      C1     3 C2  CL    C8  
CONECT     CL      1 C1  
CONECT      C8     3 C5   C1   C9  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  O5   N1  
CONECT      O5     1 C11 
CONECT      N1     3 C11  C12  HN1 
CONECT      C12    3 N1   C18  C13 
CONECT      C18    3 C12  C17  H18 
CONECT      C17    3 C18  O8   C15 
CONECT      O8     2 C17  HO8 
CONECT      C15    3 C17  O7   C14 
CONECT      O7     2 C15  C16 
CONECT      C16    4 O7  1H16 2H16 3H16 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C12  C14  O6  
CONECT      O6     2 C13  HO6 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO1    1 O1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HN1    1 N1  
CONECT      H18    1 C18 
CONECT      HO8    1 O8  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H14    1 C14 
CONECT      HO6    1 O6  
END
HET    RDA             46
HETNAM     RDA METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)
HETNAM   2 RDA AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE
FORMUL      RDA    C18 H18 N1 O8 CL1

RESIDUE   RDC     42
CONECT      C1     3 C2   O1   O2  
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  1H8  2H8  
CONECT      C9     3 C8   C10  O5  
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  O6   H14 
CONECT      C15    4 C14  C16  O6   H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18  O1   H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O1     2 C1   C17 
CONECT      O2     1 C1  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C5   HO4 
CONECT     CL1     1 C6  
CONECT      O5     1 C9  
CONECT      O6     2 C14  C15 
CONECT      H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    RDC             42
HETSYN     RDC MONORDEN
HETNAM     RDC RADICICOL
FORMUL      RDC    C18 H17 O6 CL1

RESIDUE   RDE     47
CONECT      CAC    4 OAP 1HAC 2HAC 3HAC 
CONECT      OAP    2 CAC  CBA 
CONECT      CBA    3 OAP  CAY  CAW 
CONECT      CAW    3 CBA  OAN  CAJ 
CONECT      OAN    2 CAW  CAA 
CONECT      CAA    4 OAN 1HAA 2HAA 3HAA 
CONECT      CAJ    3 CAW 1HAJ  CAS 
CONECT      CAS    3 CAJ  NAD  CAZ 
CONECT      NAD    3 CAS  HAD  HAC 
CONECT      CAZ    3 CAS  CAY  OAO 
CONECT      OAO    2 CAZ  CAB 
CONECT      CAB    4 OAO 1HAB 2HAB 3HAB 
CONECT      CAY    3 CBA  CAZ  CAM 
CONECT      CAM    4 CAY  CAL 1HAM 2HAM 
CONECT      CAL    4 CAM  OAQ 1HAL 2HAL 
CONECT      OAQ    2 CAL  CAR 
CONECT      CAR    3 OAQ  CAX  OAE 
CONECT      OAE    1 CAR 
CONECT      CAX    3 CAR  CAU  CAK 
CONECT      CAK    3 CAX 1HAK  CAV 
CONECT      CAV    3 CAK  CAT CLAH 
CONECT     CLAH    1 CAV 
CONECT      CAT    3 CAV  OAF  CAI 
CONECT      OAF    2 CAT  HAA 
CONECT      CAI    3 CAT 1HAI  CAU 
CONECT      CAU    3 CAX  CAI  OAG 
CONECT      OAG    2 CAU  HAB 
CONECT      HAA    1 OAF 
CONECT     1HAI    1 CAI 
CONECT      HAB    1 OAG 
CONECT     1HAK    1 CAK 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAJ    1 CAJ 
CONECT      HAD    1 NAD 
CONECT      HAC    1 NAD 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
END
HET    RDE             47
HETNAM     RDE 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-
HETNAM   2 RDE DIHYDROXYBENZOATE
FORMUL      RDE    C18 H20 N1 O7 CL1

RESIDUE   RDF     71
CONECT      N      3 CA   P    HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    N0  
CONECT      O      1 C   
CONECT      CB     4 CA   CG   HB1  HB2 
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      N0     3 C    CA0  HN0 
CONECT      CA0    4 N0   C0   CB0  HA0 
CONECT      C0     3 CA0  O0   OXT 
CONECT      O0     1 C0  
CONECT      CB0    4 CA0  CG0 1HB0 2HB0 
CONECT      CG0    3 CB0  CD3  CD4 
CONECT      CD3    3 CG0  NE1  HD3 
CONECT      CD4    3 CG0  CE2  CE3 
CONECT      NE1    3 CD3  CE2  HE1 
CONECT      CE2    3 CD4  NE1  CZ2 
CONECT      CE3    3 CD4  CZ3  HE3 
CONECT      CZ2    3 CE2  CH2  HZ2 
CONECT      CZ3    3 CE3  CH2  HZ3 
CONECT      CH2    3 CZ2  CZ3  HH2 
CONECT      OXT    2 C0   HXT 
CONECT      C1     4 O1   C2   O5   H1  
CONECT      O1     2 C1   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      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      P      4 N    O1   O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      H61    1 C6  
CONECT      H62    1 C6  
CONECT      H63    1 C6  
CONECT      H5     1 C5  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
xxCONECT      H2P    1 O2P 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HN0    1 N0  
CONECT      HA0    1 CA0 
xxCONECT      HXT    1 OXT 
CONECT     1HB0    1 CB0 
CONECT     2HB0    1 CB0 
CONECT      HD3    1 CD3 
CONECT      HE3    1 CE3 
CONECT      HZ3    1 CZ3 
CONECT      HH2    1 CH2 
CONECT      HZ2    1 CZ2 
CONECT      HE1    1 NE1 
END
HET    RDF             71
HETSYN     RDF PHOSPHORAMIDON
HETNAM     RDF N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-
HETNAM   2 RDF LEUCYL-L-TRYPTOPHAN
FORMUL      RDF    C23 H34 N3 O10 P1

RESIDUE   RDI     51
CONECT      C1     3 C2   O2   O1  
CONECT      C2     4 C1   C3   C7   H2  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   O4  
CONECT      C6     4 C5   C7  CL1   H6  
CONECT      C7     4 C2   C6   C8   H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C8   C10  O5  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  O6   C15  H14 
CONECT      C15    4 C14  C16  O6   H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18  O1   H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O1     2 C1   C17 
CONECT      O2     1 C1  
CONECT      O3     1 C3  
CONECT      O4     1 C5  
CONECT     CL1     4 C6  1HL1 2HL1 3HL1 
CONECT      O5     1 C9  
CONECT      O6     2 C14  C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1HL1    1CL1  
CONECT     2HL1    1CL1  
CONECT     3HL1    1CL1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H2     1 C2  
END
HET    RDI             51
HETNAM     RDI RADICICOL
FORMUL      RDI    C18 H26 O6 CL1

RESIDUE   RDL     37
CONECT      O15    2 C15 OH15 
CONECT      C15    4 O15  C14 1H15 2H15 
CONECT      C14    4 C15  O14  C13 1H14 
CONECT      O14    2 C14 OH14 
CONECT      C13    4 C14  O13  C12 1H13 
CONECT      O13    2 C13 OH13 
CONECT      C12    4 C13  O12  C11 1H12 
CONECT      O12    2 C12 OH12 
CONECT      C11    4 C12  N9  1H11 2H11 
CONECT      N9     3 C11  C8   C10 
CONECT      C8     3 N9   O8   C7  
CONECT      O8     1 C8  
CONECT      C7     3 C8   O7   N6  
CONECT      O7     1 C7  
CONECT      C10    3 N9   C5   N1  
CONECT      C5     3 C10  N6   C4  
CONECT      N6     3 C7   C5   HN6 
CONECT      C4     3 C5   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   C2   HN3 
CONECT      C2     3 N3   N1   O2  
CONECT      N1     3 C10  C2   HN1 
CONECT      O2     1 C2  
CONECT      HN3    1 N3  
CONECT      HN6    1 N6  
CONECT      HN1    1 N1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     OH12    1 O12 
CONECT     1H13    1 C13 
CONECT     OH13    1 O13 
CONECT     1H14    1 C14 
CONECT     OH14    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     OH15    1 O15 
END
HET    RDL             37
HETNAM     RDL 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE
FORMUL      RDL    C11 H14 N4 O8

RESIDUE   RDR     54
CONECT      O15    2 H15  C10 
CONECT      C10    4 O15 1H10 2H10  C6  
CONECT      C6     4 C10 1H6  2H6   N2  
CONECT      N2     3 C6   C5   C1  
CONECT      C5     3 N2   C7   C9  
CONECT      C7     3 C5   C11  C3  
CONECT      C11    3 C7   H11  N16 
CONECT      N16    2 C11  C14 
CONECT      C14    3 N16  H14  C9  
CONECT      C9     3 C5   C14  H9  
CONECT      C3     3 C7   H3   C1  
CONECT      C1     3 N2   C3   C4  
CONECT      C4     4 C1  1H4  2H4   N8  
CONECT      N8     3 C4   C12  C13 
CONECT      C12    3 N8   O18  C17 
CONECT      O18    1 C12 
CONECT      C17    4 C12 1H17 2H17  N20 
CONECT      N20    3 C17  C19  S21 
CONECT      C19    4 N20 1H19 2H19  C13 
CONECT      C13    4 N8   C19 1H13 2H13 
CONECT      S21    4 N20  O23  O24  C22 
CONECT      O23    1 S21 
CONECT      O24    1 S21 
CONECT      C22    3 S21  C25  S26 
CONECT      C25    3 C22  H25  C27 
CONECT      C27    3 C25  C28  C29 
CONECT      C28    3 C27  S26  C30 
CONECT      S26    2 C22  C28 
CONECT      C30    3 C28  H30  C32 
CONECT      C32    3 C30 CL33  C31 
CONECT     CL33    1 C32 
CONECT      C31    3 C32  H31  C29 
CONECT      C29    3 C27  C31  H29 
CONECT      H15    1 O15 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H9     1 C9  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H25    1 C25 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H29    1 C29 
END
HET    RDR             54
HETNAM     RDR 4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-
HETNAM   2 RDR HYDROXYETHYL)-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]METHYL}
HETNAM   3 RDR PIPERAZIN-2-ONE
FORMUL      RDR    C22 H21 N4 O4 CL1 S2

RESIDUE   RE       1
CONECT     RE      0
END
HET    RE               1
HETNAM     RE  RHENIUM
FORMUL      RE     RE1

RESIDUE   RE1     41
CONECT      N2     4 C4   H1   H2   H3  
CONECT      C4     4 N2   C5   H4   H5  
CONECT      C5     3 C4   N3   O3  
CONECT      N3     3 C5   C6   H6  
CONECT      C6     4 N3   C7   C13  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 C9   C11  H14  H15 
CONECT      C11    3 C10  N4   O6  
CONECT      N4     3 C11  C12  H16 
CONECT      C12    4 N4   P1   C14  H17 
CONECT      P1     3 C12  O7   O8  
CONECT      O3     1 C5  
CONECT      C13    3 C6   O4   O5  
CONECT      O4     1 C13 
CONECT      O5     1 C13 
CONECT      O6     1 C11 
CONECT      C14    4 C12  H18  H19  H20 
CONECT      O7     1 P1  
CONECT      O8     1 P1  
CONECT      H1     1 N2  
CONECT      H2     1 N2  
CONECT      H3     1 N2  
CONECT      H4     1 C4  
CONECT      H5     1 C4  
CONECT      H6     1 N3  
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 N4  
CONECT      H17    1 C12 
CONECT      H18    1 C14 
CONECT      H19    1 C14 
CONECT      H20    1 C14 
END
HET    RE1             41
HETNAM     RE1 GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE
FORMUL      RE1    C11 H20 N3 O6 P1 1-

RESIDUE   RE9     50
CONECT      C1     4 C2   C9   C16  C17 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C9  
CONECT      C6     3 C5   C7   C18 
CONECT      C7     4 C6   C8   C10  C19 
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     3 C1   C5   C8  
CONECT      C10    4 C7   C11 1H10 2H10 
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  O1   O2  
CONECT      C16    4 C1  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    3 C6  1H18 2H18 
CONECT      C19    4 C7  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      O1     1 C15 
CONECT      O2     2 C15  HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
xxCONECT      HO2    1 O2  
END
HET    RE9             50
HETNAM     RE9 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-
HETNAM   2 RE9 METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID
FORMUL      RE9    C20 H28 O2

RESIDUE   REA     50
CONECT      C1     4 C2   C6   C16  C17 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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  O1   O2  
CONECT      C16    4 C1  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      O1     1 C15 
CONECT      O2     2 C15  HO2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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 
xxCONECT      HO2    1 O2  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    REA             50
HETNAM     REA RETINOIC ACID
FORMUL      REA    C20 H28 O2

RESIDUE   RED     28
CONECT      C1     3 O1   OXT  C2  
CONECT      O1     1 C1  
CONECT      OXT    2 C1   HO  
CONECT      C2     4 C1   C3  2H2  1H2  
CONECT      C3     4 C2   C4  2H3  1H3  
CONECT      C4     4 C3   C5  2H4  1H4  
CONECT      C5     4 C4   C6  2H5  1H5  
CONECT      C6     4 C5   C7   S6   H6  
CONECT      C7     4 C6   C8  2H7  1H7  
CONECT      C8     4 C7   S8  2H8  1H8  
CONECT      S8     2 C8   H8S 
CONECT      S6     2 C6   H6S 
CONECT      HO     1 OXT 
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT      H6     1 C6  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT      H6S    1 S6  
CONECT      H8S    1 S8  
END
HET    RED             28
HETNAM     RED DIHYDROLIPOIC ACID
FORMUL      RED    C8 H16 O2 S2

RESIDUE   REO      5
CONECT     RE      4 O12  O13  O14  O15 
CONECT      O12    1RE   
CONECT      O13    1RE   
CONECT      O14    1RE   
CONECT      O15    1RE   
END
HET    REO              5
HETNAM     REO PERRHENATE
FORMUL      REO    O4 RE1

RESIDUE   REP     29
CONECT     RE      5 N2   N1   C1   C2   C3  
CONECT      N1     3RE    C7   C11 
CONECT      N2     3RE    C12  C16 
CONECT      O1     1 C1  
CONECT      O2     1 C2  
CONECT      O3     1 C3  
CONECT      C1     2RE    O1  
CONECT      C2     2RE    O2  
CONECT      C3     2RE    O3  
CONECT      C7     3 N1   C8  1H7  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11  C17 
CONECT      C11    3 N1   C10  C12 
CONECT      C12    3 N2   C11  C13 
CONECT      C13    3 C12  C14  C18 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 N2   C15 1H16 
CONECT      C17    3 C10  C18 1H17 
CONECT      C18    3 C13  C17 1H18 
CONECT     1H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1H14    1 C14 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H9     1 C9  
CONECT     1H8     1 C8  
CONECT     1H7     1 C7  
END
HET    REP             29
HETNAM     REP (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)
FORMUL      REP    C15 H8 N2 O3 RE1 1+

RESIDUE   RES     24
CONECT      O7     1 P   
CONECT      P      4 O7   O5   O6   O4  
CONECT      O5     2 P    H5  
CONECT      O6     2 P    H6  
CONECT      O4     2 P    C4  
CONECT      C4     4 O4   C3  1H4C 2H4C 
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     3 C2   O1   N   
CONECT      O1     1 C1  
CONECT      N      3 C1   ON   H   
CONECT      ON     2 N    HN  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H3     1 C3  
CONECT      HA     1 O3  
CONECT      H2     1 C2  
CONECT      HB     1 O2  
CONECT      H      1 N   
CONECT      HN     1 ON  
xxCONECT      H5     1 O5  
xxCONECT      H6     1 O6  
END
HET    RES             24
HETNAM     RES 4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID
FORMUL      RES    C4 H10 N1 O8 P1

RESIDUE   RET     49
CONECT      C1     4 C2   C6   C16  C17 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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  O1   H15 
CONECT      O1     1 C15 
CONECT      C16    4 C1  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    RET             49
HETNAM     RET RETINAL
FORMUL      RET    C20 H28 O1

RESIDUE   REX     52
CONECT      C1     4 C2   C3  1HC1 2HC1 
CONECT      C2     4 C1   C4  1HC2 2HC2 
CONECT      C3     4 C1   C5  1HC3 2HC3 
CONECT      C4     4 C2   C10 1HC4 2HC4 
CONECT      C5     3 C3   N1   O1  
CONECT      N1     3 C5   C6   HN1 
CONECT      O1     1 C5  
CONECT      C6     4 N1   C7   C8   HC6 
CONECT      C7     3 C6   O2   N2  
CONECT      C8     4 C6  1HC8 2HC8 3HC8 
CONECT      O2     1 C7  
CONECT      N2     3 C7   C9   HN2 
CONECT      C9     4 N2   C11  C12  HC9 
CONECT      C10    4 C4   N3   C13  H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      C12    3 C9   O3   O4  
CONECT      O3     1 C12 
CONECT      O4     2 C12  HO4 
CONECT      N3     3 C10  C14  HN3 
CONECT      C13    3 C10  O6   O7  
CONECT      C14    3 N3   C15  O5  
CONECT      C15    4 C14  N4  1H15 2H15 
CONECT      O5     1 C14 
CONECT      N4     4 C15 1HN4 2HN4 3HN4 
CONECT      O6     1 C13 
CONECT      O7     1 C13 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     3HN4    1 N4  
xxCONECT      HO4    1 O4  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC6    1 C6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT      HC9    1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    REX             52
HETNAM     REX GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANYL-D-ALANINE
FORMUL      REX    C15 H26 N4 O7

RESIDUE   REY     42
CONECT      C1     4 C2   C3  1HC1 2HC1 
CONECT      C2     4 C1   C4  1HC2 2HC2 
CONECT      C3     4 C1   C5  1HC3 2HC3 
CONECT      C4     4 C2   C9  1HC4 2HC4 
CONECT      C5     3 C3   N1   O1  
CONECT      N1     3 C5   C6   HN1 
CONECT      O1     1 C5  
CONECT      C6     4 N1   C7   C8   HC6 
CONECT      C7     3 C6   O2   O6  
CONECT      C8     4 C6  1HC8 2HC8 3HC8 
CONECT      O2     2 C7   HO2 
CONECT      C9     4 C4   N3   C10  HC9 
CONECT      N3     3 C9   C11  HN3 
CONECT      C10    3 C9   O4   O5  
CONECT      C11    3 N3   C12  O3  
CONECT      C12    4 C11  N4  1H12 2H12 
CONECT      O3     1 C11 
CONECT      N4     4 C12 1HN4 2HN4 3HN4 
CONECT      O4     1 C10 
CONECT      O5     1 C10 
CONECT      O6     1 C7  
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     3HN4    1 N4  
xxCONECT      HO2    1 O2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC6    1 C6  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT      HC9    1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    REY             42
HETNAM     REY GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE
FORMUL      REY    C12 H21 N3 O6

RESIDUE   RFA    113
CONECT     RU      6 N2   N13  N14  N25  N26  N37 
CONECT      N2     3RU    C3   C7  
CONECT      C3     3 N2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 N2   C6   C8  
CONECT      C8     3 C7   C9   N13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  N13 1H12 
CONECT      N13    3RU    C8   C12 
CONECT      N14    3RU    C15  C19 
CONECT      C15    3 N14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18  C38 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 N14  C18  C20 
CONECT      C20    3 C19  C21  N25 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23  C39 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  N25 1H24 
CONECT      N25    3RU    C20  C24 
CONECT      N26    3RU    C27  C31 
CONECT      C27    3 N26  C28 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 N26  C30  C32 
CONECT      C32    3 C31  C33  N37 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C34  C36 1H35 
CONECT      C36    3 C35  N37 1H36 
CONECT      N37    3RU    C32  C36 
CONECT      C38    4 C17 1H38 2H38 3H38 
CONECT      C39    4 C22  C40 1H39 2H39 
CONECT      C40    3 C39  C41  C45 
CONECT      C41    3 C40  C42  F46 
CONECT      C42    3 C41  C43  F47 
CONECT      C43    3 C42  C44  C50 
CONECT      C44    3 C43  C45  F48 
CONECT      C45    3 C40  C44  F49 
CONECT      F46    1 C41 
CONECT      F47    1 C42 
CONECT      F48    1 C44 
CONECT      F49    1 C45 
CONECT      C50    3 C43  C51  C55 
CONECT      C51    3 C50  C52  F56 
CONECT      C52    3 C51  C53  F57 
CONECT      C53    3 C52  C54  N60 
CONECT      C54    3 C53  C55  F58 
CONECT      C55    3 C50  C54  F59 
CONECT      F56    1 C51 
CONECT      F57    1 C52 
CONECT      F58    1 C54 
CONECT      F59    1 C55 
CONECT      N60    3 C53  C61 1H60 
CONECT      C61    4 N60  C63  C66 1H61 
CONECT      C62    4 C63  C69 1H62 2H62 
CONECT      C63    4 C61  C62  C64 1H63 
CONECT      C64    4 C63  C65 1H64 2H64 
CONECT      C65    4 C64  C67  C70 1H65 
CONECT      C66    4 C61  C67  C68 1H66 
CONECT      C67    4 C65  C66 1H67 2H67 
CONECT      C68    4 C66  C69 1H68 2H68 
CONECT      C69    4 C62  C68  C70 1H69 
CONECT      C70    4 C65  C69 1H70 2H70 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     1H69    1 C69 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
CONECT     1H65    1 C65 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H63    1 C63 
CONECT     1H61    1 C61 
CONECT     1H66    1 C66 
CONECT     1H60    1 N60 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H21    1 C21 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H18    1 C18 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H30    1 C30 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
CONECT     1H36    1 C36 
END
HET    RFA            113
HETNAM     RFA DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-
HETNAM   2 RFA C2-ADAMANTANE RUTHENIUM (II)
FORMUL      RFA    C54 H43 N7 F8 RU1 2+

RESIDUE   RFB    113
CONECT     RU      6 N2   N13  N14  N25  N26  N37 
CONECT      N2     3RU    C3   C7  
CONECT      C3     3 N2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 N2   C6   C8  
CONECT      C8     3 C7   C9   N13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  N13 1H12 
CONECT      N13    3RU    C8   C12 
CONECT      N14    3RU    C15  C19 
CONECT      C15    3 N14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18  C38 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 N14  C18  C20 
CONECT      C20    3 C19  C21  N25 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23  C39 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  N25 1H24 
CONECT      N25    3RU    C20  C24 
CONECT      N26    3RU    C27  C31 
CONECT      C27    3 N26  C28 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 N26  C30  C32 
CONECT      C32    3 C31  C33  N37 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C34  C36 1H35 
CONECT      C36    3 C35  N37 1H36 
CONECT      N37    3RU    C32  C36 
CONECT      C38    4 C17 1H38 2H38 3H38 
CONECT      C39    4 C22  C40 1H39 2H39 
CONECT      C40    3 C39  C41  C45 
CONECT      C41    3 C40  C42  F46 
CONECT      C42    3 C41  C43  F47 
CONECT      C43    3 C42  C44  C50 
CONECT      C44    3 C43  C45  F48 
CONECT      C45    3 C40  C44  F49 
CONECT      F46    1 C41 
CONECT      F47    1 C42 
CONECT      F48    1 C44 
CONECT      F49    1 C45 
CONECT      C50    3 C43  C51  C55 
CONECT      C51    3 C50  C52  F56 
CONECT      C52    3 C51  C53  F57 
CONECT      C53    3 C52  C54  N60 
CONECT      C54    3 C53  C55  F58 
CONECT      C55    3 C50  C54  F59 
CONECT      F56    1 C51 
CONECT      F57    1 C52 
CONECT      F58    1 C54 
CONECT      F59    1 C55 
CONECT      N60    3 C53  C61 1H60 
CONECT      C61    4 N60  C63  C66 1H61 
CONECT      C62    4 C63  C69 1H62 2H62 
CONECT      C63    4 C61  C62  C64 1H63 
CONECT      C64    4 C63  C65 1H64 2H64 
CONECT      C65    4 C64  C67  C70 1H65 
CONECT      C66    4 C61  C67  C68 1H66 
CONECT      C67    4 C65  C66 1H67 2H67 
CONECT      C68    4 C66  C69 1H68 2H68 
CONECT      C69    4 C62  C68  C70 1H69 
CONECT      C70    4 C65  C69 1H70 2H70 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     1H69    1 C69 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
CONECT     1H65    1 C65 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H63    1 C63 
CONECT     1H61    1 C61 
CONECT     1H66    1 C66 
CONECT     1H60    1 N60 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H21    1 C21 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H18    1 C18 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H30    1 C30 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
CONECT     1H36    1 C36 
END
HET    RFB            113
HETNAM     RFB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)
HETNAM   2 RFB -C2-ADAMANTANE RUTHENIUM (II)
FORMUL      RFB    C54 H43 N7 F8 RU1 2+

RESIDUE   RFC    115
CONECT     AO7     2AP3*  HO7 
CONECT     AP3*    4AO7  AO3* AO9  AO8  
CONECT     AO9     1AP3* 
CONECT     AO8     2AP3*  HO8 
CONECT     AO3*    2AP3* AC3* 
CONECT     AC3*    4AO3* AC2* AC4*  H3* 
CONECT     AC2*    4AC3* AC1* AO2*  H2* 
CONECT     AO2*    2AC2*  H7  
CONECT     AC1*    4AC2* AO4* AN9   H1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC4     3AN9  AN3  AC5  
CONECT     AC5     3AC4  AN7  AC6  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3   H11 
CONECT     AN3     2AC4  AC2  
CONECT     AN7     3AC5  AC8   HN7 
CONECT     AC8     3AN9  AN7   H9  
CONECT     AO4*    2AC1* AC4* 
CONECT     AC4*    4AC3* AO4* AC5*  H4* 
CONECT     AC5*    4AC4* AO5* 1H5* 2H5* 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO3  AO1  AO2  
CONECT     AO1     2AP1   HO1 
CONECT     AO2     1AP1  
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO6  AO4  AO5  
CONECT     AO4     2AP2   HO4 
CONECT     AO5     1AP2  
CONECT     AO6     2AP2  PC12 
CONECT     PC12    4AO6  PC11 1H4  2H4  
CONECT     PC11    4PC12 PC10 PC13 PC14 
CONECT     PC13    4PC11 1H1  2H1  3H1  
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H1  
CONECT     PO10    2PC10  H3  
CONECT     PC9     3PC10 PN8  PO9  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C1  
CONECT      C1     3PS1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3   C13  H2  
CONECT      C13    4 C2  1H13 2H13 3H13 
CONECT      C3     3 C2   C5   C4  
CONECT      C4     3 C3   C8   H4  
CONECT      C8     3 C4   C7   H8  
CONECT      C7     3 C8   C9   C6  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C3   C6   H5  
CONECT      C9     4 C7   C10 1H9  2H9  
CONECT      C10    4 C9   C12  C11  H10 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT      HN4    1PN4  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT      HN8    1PN8  
CONECT      H1     1PC10 
CONECT      H3     1PO10 
CONECT     1H1     1PC13 
CONECT     2H1     1PC13 
CONECT     3H1     1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT     1H4     1PC12 
CONECT     2H4     1PC12 
xxCONECT      HO4    1AO4  
xxCONECT      HO1    1AO1  
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H2*    1AC2* 
CONECT      H7     1AO2* 
CONECT      H3*    1AC3* 
CONECT      H9     1AC8  
CONECT      HN7    1AN7  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H11    1AC2  
xxCONECT      HO7    1AO7  
xxCONECT      HO8    1AO8  
END
HET    RFC            115
HETSYN     RFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-[4-(2-
HETSYN   2 RFC METHYLPROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL
HETSYN   3 RFC ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-
HETSYN   4 RFC HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-
HETSYN   5 RFC 4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID
HETNAM     RFC (R)-IBUPROFENOYL-COENZYME A
FORMUL      RFC    C34 H53 N7 O17 P3 S1

RESIDUE   RFL     91
CONECT      PA     4 OA1  OA2  O5'  OA3 
CONECT      OA1    2 PA  HOA1 
CONECT      OA2    1 PA  
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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  1HC2 
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   N6   C5  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7  1HC8 
CONECT      C2'    4 C1'  O2'  C3' HC2' 
CONECT      O2'    2 C2' HO2' 
CONECT      C3'    4 C4'  C2'  O3' HC3' 
CONECT      O3'    2 C3' HO3' 
CONECT      OA3    2 PA   PF  
CONECT      PF     4 OA3  OF1  OF2  O5R 
CONECT      OF1    2 PF  HOF1 
CONECT      OF2    1 PF  
CONECT      O5R    2 PF   C5R 
CONECT      C5R    4 O5R  C4R 1H5R 2H5R 
CONECT      C4R    4 C5R  O4R  C3R HC4R 
CONECT      O4R    2 C4R HO4R 
CONECT      C3R    4 C4R  O3R  C2R HC3R 
CONECT      O3R    2 C3R HO3R 
CONECT      C2R    4 C3R  O2R  C1R HC2R 
CONECT      O2R    2 C2R HO2R 
CONECT      C1R    4 C2R  N10 1H1R 2H1R 
CONECT      N10    3 C1R  C10  C9A 
CONECT      C10    3 N10  N1F  C4A 
CONECT      N1F    2 C10  C2F 
CONECT      C2F    3 N1F  O2F  N3F 
CONECT      O2F    1 C2F 
CONECT      N3F    3 C2F  C4F HN3F 
CONECT      C4F    3 N3F  O4F  C4A 
CONECT      O4F    1 C4F 
CONECT      C4A    3 C10  C4F  N5F 
CONECT      N5F    2 C4A  C5A 
CONECT      C9A    3 N10  C5A  C9F 
CONECT      C5A    3 N5F  C9A  C6F 
CONECT      C9F    3 C9A  C8F HC9F 
CONECT      C8F    3 C9F  N8M  C7F 
CONECT      N8M    3 C8F  CM1  CM2 
CONECT      CM1    4 N8M 1HM1 2HM1 3HM1 
CONECT      CM2    4 N8M 1HM2 2HM2 3HM2 
CONECT      C6F    3 C5A  C7F HC6F 
CONECT      C7F    3 C8F  C6F  C7M 
CONECT      C7M    4 C7F 1H7M 2H7M 3H7M 
CONECT     HN3F    1 N3F 
CONECT     HC6F    1 C6F 
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     3H7M    1 C7M 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     HC9F    1 C9F 
CONECT     1H1R    1 C1R 
CONECT     2H1R    1 C1R 
CONECT     HC2R    1 C2R 
CONECT     HO2R    1 O2R 
CONECT     HC3R    1 C3R 
CONECT     HO3R    1 O3R 
CONECT     HC4R    1 C4R 
CONECT     HO4R    1 O4R 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
CONECT     HOF1    1 OF1 
CONECT     HOA1    1 OA1 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
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     1HC8    1 C8  
CONECT     1HC2    1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    RFL             91
HETNAM     RFL 8-DEMETHYL-8-DIMETHYLAMINO-FLAVIN-ADENINE-DINUCLEOTIDE
FORMUL      RFL    C28 H36 N10 O15 P2

RESIDUE   RFP    117
CONECT      C1     3 C2   C9   O1  
CONECT      C2     3 C1   C3   N1  
CONECT      C3     3 C2   C4   C43 
CONECT      C4     3 C3   C10  O12 
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 1H13 2H13 3H13 
CONECT      C14    4 C7  1H14 2H14 3H14 
CONECT      C15    3 C16  N1   O11 
CONECT      C16    3 C15  C17  C30 
CONECT      C17    3 C16  C18 CH17 
CONECT      C18    3 C17  C19 CH18 
CONECT      C19    3 C18  C20 CH19 
CONECT      C20    4 C19  C21  C31 CH20 
CONECT      C21    4 C20  C22  O10 1H21 
CONECT      C22    4 C21  C23  C32 CH22 
CONECT      C23    4 C22  C24  O9  CH23 
CONECT      C24    4 C23  C25  C33 CH24 
CONECT      C25    4 C24  C26  O7  CH25 
CONECT      C26    4 C25  C27  C34 CH26 
CONECT      C27    4 C26  C28  O6  CH27 
CONECT      C28    3 C27  C29 CH28 
CONECT      C29    3 C28  O5  CH29 
CONECT      C30    4 C16 1H30 2H30 3H30 
CONECT      C31    4 C20 1H31 2H31 3H31 
CONECT      C32    4 C22 1H32 2H32 3H32 
CONECT      C33    4 C24 1H33 2H33 3H33 
CONECT      C34    4 C26 1H34 2H34 3H34 
CONECT      C35    3 C36  O7   O8  
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C37    4 O6  1H37 2H37 3H37 
CONECT      C38    4 N4  1H38 2H38 3H38 
CONECT      C39    4 C40  N4  1H39 2H39 
CONECT      C40    4 C39  N3  1H40 2H40 
CONECT      C41    4 C42  N3  1H41 2H41 
CONECT      C42    4 C41  N4  1H42 2H42 
CONECT      C43    3 C3   N2  HC43 
CONECT      N1     3 C2   C15  HN1 
CONECT      N2     2 C43  N3  
CONECT      N3     3 C40  C41  N2  
CONECT      N4     3 C38  C39  C42 
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C8   HO2 
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  HO9 
CONECT      O10    2 C21 OH10 
CONECT      O11    1 C15 
CONECT      O12    2 C4  OH12 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     HC43    1 C43 
CONECT     OH12    1 O12 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HN1    1 N1  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     CH29    1 C29 
CONECT     CH28    1 C28 
CONECT     CH27    1 C27 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     CH26    1 C26 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     CH25    1 C25 
CONECT     CH24    1 C24 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     CH23    1 C23 
CONECT      HO9    1 O9  
CONECT     CH22    1 C22 
CONECT     1H21    1 C21 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     OH10    1 O10 
CONECT     CH20    1 C20 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     CH19    1 C19 
CONECT     CH18    1 C18 
CONECT     CH17    1 C17 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    RFP            117
HETNAM     RFP RIFAMPICIN
FORMUL      RFP    C43 H58 N4 O12

RESIDUE   RG1    118
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' 1H6' 2H6' 
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      C1     4 O1'  C2   CM1  CM2 
CONECT      CM1    4 C1  1HM1 2HM1 3HM1 
CONECT      CM2    4 C1  1HM2 2HM2 3HM2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   CM3 
CONECT      CM3    4 C5  1HM3 2HM3 3HM3 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  CM4 
CONECT      CM4    4 C9  1HM4 2HM4 3HM4 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  CM5 
CONECT      CM5    4 C13 1HM5 2HM5 3HM5 
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  CM6 
CONECT      CM6    4 C18 1HM6 2HM6 3HM6 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  CM7 
CONECT      CM7    4 C22 1HM7 2HM7 3HM7 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  CM8 
CONECT      CM8    4 C26 1HM8 2HM8 3HM8 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  CM9  CM0 
CONECT      CM9    4 C30 1HM9 2HM9 3HM9 
CONECT      CM0    4 C30 1HM0 2HM0 3HM0 
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO6    1 O6' 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     3HM7    1 CM7 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1HM8    1 CM8 
CONECT     2HM8    1 CM8 
CONECT     3HM8    1 CM8 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1HM9    1 CM9 
CONECT     2HM9    1 CM9 
CONECT     3HM9    1 CM9 
CONECT     1HM0    1 CM0 
CONECT     2HM0    1 CM0 
CONECT     3HM0    1 CM0 
END
HET    RG1            118
HETNAM     RG1 RHODOPIN GLUCOSIDE
FORMUL      RG1    C46 H66 O6

RESIDUE   RGA    155
CONECT      O1     1 C1  
CONECT      C1     3 O1   O25  C2  
CONECT      O25    2 C1   C25 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C38  C6  
CONECT      C38    4 C5  1H38 2H38 3H38 
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6   H7   O7   C8  
CONECT      O7     2 C7   C48 
CONECT      C48    4 O7  1H48 2H48 3H48 
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     3 C8   C39  C10 
CONECT      C39    3 C9   H39  C40 
CONECT      C40    3 C39  O40  O11 
CONECT      O40    1 C40 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  O11  H11  C12 
CONECT      O11    2 C40  C11 
CONECT      C12    4 C11  H12  C41  C13 
CONECT      C41    4 C12 1H41 2H41 3H41 
CONECT      C13    4 C12  H13  O13  C14 
CONECT      O13    2 C13  C49 
CONECT      C49    4 O13 1H49 2H49 3H49 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14  H15  O15  C16 
CONECT      O15    2 C15  C50 
CONECT      C50    4 O15 1H50 2H50 3H50 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    4 C17  H18  C42  C19 
CONECT      C42    4 C18 1H42 2H42 3H42 
CONECT      C19    4 C18  H19  O19  C20 
CONECT      O19    2 C19  C51 
CONECT      C51    4 O19 1H51 2H51 3H51 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20  H21  O21  C22 
CONECT      O21    2 C21  C52 
CONECT      C52    4 O21 1H52 2H52 3H52 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    4 C23  C25  H24  C43 
CONECT      C43    4 C24 1H43 2H43 3H43 
CONECT      C25    4 O25  C24  C26  H25 
CONECT      C26    4 C25  C27  H26  C44 
CONECT      C44    4 C26 1H44 2H44 3H44 
CONECT      C27    4 C26  C28  H27  O27 
CONECT      O27    2 C27  C53 
CONECT      C53    4 O27 1H53 2H53 3H53 
CONECT      C28    4 C27  C29  H28  C45 
CONECT      C45    4 C28 1H45 2H45 3H45 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  C32  O31 
CONECT      O31    1 C31 
CONECT      C32    4 C31  C33  H32  C46 
CONECT      C46    4 C32 1H46 2H46 3H46 
CONECT      C33    4 C32  C34  H33  O33 
CONECT      O33    2 C33  C54 
CONECT      C54    4 O33 1H54 2H54 3H54 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C35  N36  H36 
CONECT      N36    3 C36  C37  C47 
CONECT      C47    4 N36 1H47 2H47 3H47 
CONECT      C37    3 N36  H37  O37 
CONECT      O37    1 C37 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 C33 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT      H32    1 C32 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H28    1 C28 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H27    1 C27 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT      H26    1 C26 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      H25    1 C25 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H39    1 C39 
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H13    1 C13 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H19    1 C19 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
END
HET    RGA            155
HETSYN     RGA N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,
HETSYN   2 RGA 13Z,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-
HETSYN   3 RGA TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]
HETSYN   4 RGA NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N
HETSYN   5 RGA -METHYLFORMAMIDE
HETNAM     RGA REIDISPONGIOLIDE A
FORMUL      RGA    C54 H87 N1 O13

RESIDUE   RGC    150
CONECT      O1     1 C1  
CONECT      C1     3 O1   O25  C2  
CONECT      O25    2 C1   C25 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C38  C6  
CONECT      C38    4 C5  1H38 2H38 3H38 
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6   H7   O7   C8  
CONECT      O7     2 C7   C48 
CONECT      C48    4 O7  1H48 2H48 3H48 
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     3 C8   C39  C10 
CONECT      C39    3 C9   H39  C40 
CONECT      C40    3 C39  O40  O11 
CONECT      O40    1 C40 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  O11  H11  C12 
CONECT      O11    2 C40  C11 
CONECT      C12    4 C11  H12  C41  C13 
CONECT      C41    4 C12 1H41 2H41 3H41 
CONECT      C13    4 C12  H13  O13  C14 
CONECT      O13    2 C13  C49 
CONECT      C49    4 O13 1H49 2H49 3H49 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14  H15  O15  C16 
CONECT      O15    2 C15  C50 
CONECT      C50    4 O15 1H50 2H50 3H50 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    4 C17  H18  C42  C19 
CONECT      C42    4 C18 1H42 2H42 3H42 
CONECT      C19    4 C18  H19  O19  C20 
CONECT      O19    2 C19  C51 
CONECT      C51    4 O19 1H51 2H51 3H51 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20  H21  O21  C22 
CONECT      O21    2 C21  C52 
CONECT      C52    4 O21 1H52 2H52 3H52 
CONECT      C22    3 C21  H22  C23 
CONECT      C23    3 C22  H23  C24 
CONECT      C24    4 C23  C25  H24  C43 
CONECT      C43    4 C24 1H43 2H43 3H43 
CONECT      C25    4 O25  C24  C26  H25 
CONECT      C26    4 C25  C27  H26  C44 
CONECT      C44    4 C26 1H44 2H44 3H44 
CONECT      C27    4 C26  C28  H27  O27 
CONECT      O27    2 C27  C53 
CONECT      C53    4 O27 1H53 2H53 3H53 
CONECT      C28    4 C27  C29  H28  C45 
CONECT      C45    4 C28 1H45 2H45 3H45 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  C32  O31 
CONECT      O31    1 C31 
CONECT      C32    4 C31  C33  H32  C46 
CONECT      C46    4 C32 1H46 2H46 3H46 
CONECT      C33    4 C32  C34  H33  O33 
CONECT      O33    2 C33  C54 
CONECT      C54    4 O33 1H54 2H54 3H54 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      O2     2 HO2  C36 
CONECT      C36    3 C35  O2   O3  
CONECT      O3     1 C36 
CONECT      HO2    1 O2  
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 C33 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT      H32    1 C32 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H28    1 C28 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H27    1 C27 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT      H26    1 C26 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      H25    1 C25 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H39    1 C39 
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H13    1 C13 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H19    1 C19 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
END
HET    RGC            150
HETSYN     RGC (4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-
HETSYN   2 RGC 11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,
HETSYN   3 RGC 25R)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL
HETSYN   4 RGC -9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),
HETSYN   5 RGC 5,7,13,19-PENTAEN-11-YL)DODECANOIC ACID
HETNAM     RGC REIDISPONGIOLIDE C
FORMUL      RGC    C52 H84 O14

RESIDUE   RGI     10
CONECT      C1     4 N   1H1C 2HA  3HB  
CONECT      C      3 O    N    OXT 
CONECT      O      1 C   
CONECT      N      3 C1   C    HA  
CONECT      OXT    2 C    HXT 
CONECT     1H1C    1 C1  
CONECT     2HA     1 C1  
CONECT     3HB     1 C1  
CONECT      HA     1 N   
CONECT      HXT    1 OXT 
END
HET    RGI             10
HETNAM     RGI METHYLCARBAMIC ACID
FORMUL      RGI    C2 H5 N1 O2

RESIDUE   RGP     24
CONECT      PA     4 OE2  OA1  OA2  OA3 
CONECT      OA1    1 PA  
CONECT      OA2    2 PA   HA2 
CONECT      OA3    2 PA   HA3 
CONECT      OE2    2 PA   CD  
CONECT      CD     3 OE2  CG   OE1 
CONECT      OE1    1 CD  
CONECT      CG     4 CD   CB  1HG  2HG  
CONECT      CB     4 CG   CA  1HB  2HB  
CONECT      CA     4 CB   N    C    HA  
CONECT      C      3 CA   OXT  O   
CONECT      OXT    1 C   
CONECT      O      2 C    HO  
CONECT      N      3 CA  1HN  2HN  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HA3    1 OA3 
xxCONECT      HA2    1 OA2 
xxCONECT      HO     1 O   
END
HET    RGP             24
HETSYN     RGP 5-OXO-5-(PHOSPHONOOXY)-D-NORVALINE
HETNAM     RGP GAMMA-GLUTAMYL PHOSPHATE
FORMUL      RGP    C5 H10 N1 O7 P1

RESIDUE   RGS     72
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
CONECT      C2     4 C1   N2   C3   H2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N4  1H4  2H4  
CONECT      N4     3 C4   C    HN4 
CONECT      C      3 N4   O    CA  
CONECT      O      1 C   
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA   C5   HN  
CONECT      C5     3 N    O5   C6  
CONECT      O5     1 C5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     3 C6   O7A  O7B 
CONECT      O7A    1 C7  
CONECT      O7B    2 C7  7HOB 
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   SG* 
CONECT      SG*    2 SG   CB* 
CONECT      CB*    4 SG*  CA* 1HB* 2HB* 
CONECT      CA*    4 CB*  C*   N*   HA* 
CONECT      N*     3 CA*  C5*  HN* 
CONECT      C5*    3 N*   O5*  C6* 
CONECT      O5*    1 C5* 
CONECT      C6*    4 C5*  C7* 1H6* 2H6* 
CONECT      C7*    3 C6* *O7A *O7B 
CONECT     *O7A    1 C7* 
CONECT     *O7B    2 C7* *HO7 
CONECT      C*     3 CA*  N4*  O*  
CONECT      O*     1 C*  
CONECT      N4*    3 C*   C4* *HN4 
CONECT      C4*    4 N4*  C3* 1H4* 2H4* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      C2*    4 C3*  C1*  N2*  H2* 
CONECT      N2*    3 C2* 1H2* 2H2* 
CONECT      C1*    3 C2* *O1A *O1B 
CONECT     *O1A    1 C1* 
CONECT     *O1B    2 C1* *HO1 
CONECT     1HOB    1 O1B 
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN4    1 N4  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     7HOB    1 O7B 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT      HA*    1 CA* 
CONECT      HN*    1 N*  
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT     *HO7    1*O7B 
CONECT     *HN4    1 N4* 
CONECT     1H4*    1 C4* 
CONECT     2H4*    1 C4* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     1H2*    1 N2* 
CONECT     2H2*    1 N2* 
CONECT     *HO1    1*O1B 
END
HET    RGS             72
HETNAM     RGS 4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE
FORMUL      RGS    C20 H32 N6 O12 S2

RESIDUE   RH1     31
CONECT      O1     1 C1  
CONECT      O2     1 C4  
CONECT      N1     3 C2   C7   C8  
CONECT      N2     3 C5   C9   C10 
CONECT      C1     3 O1   C2   C6  
CONECT      C2     3 N1   C1   C3  
CONECT      C3     3 C2   C4   C11 
CONECT      C4     3 O2   C3   C5  
CONECT      C5     3 N2   C4   C6  
CONECT      C6     3 C1   C5   C12 
CONECT      C7     4 N1   C8  1HC7 2HC7 
CONECT      C8     4 N1   C7  1HC8 2HC8 
CONECT      C9     4 N2   C10 1HC9 2HC9 
CONECT      C10    4 N2   C9  1H10 2H10 
CONECT      C11    4 C3   O3  1H11 2H11 
CONECT      O3     2 C11 3HO  
CONECT      C12    4 C6  1H12 2H12 3H12 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     3HO     1 O3  
END
HET    RH1             31
HETNAM     RH1 2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-
HETNAM   2 RH1 METHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE
FORMUL      RH1    C12 H14 N2 O3

RESIDUE   RHA     28
CONECT      C1     4 O1   C2   O5   H1  
CONECT      O1     2 C1   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      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  1H6  2H6  3H6  
CONECT      P      4 O1   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    RHA             28
HETNAM     RHA 6-DEOXY-MANNOSE-1'-PHOSPHATE
FORMUL      RHA    C6 H13 O8 P1

RESIDUE   RHC     34
CONECT      C1     4 O1   C2   O4  1HC1 
CONECT      O1     2 C1  1HO1 
CONECT      C2     4 C1   O2   C3  1HC2 
CONECT      O2     2 C2  1HO2 
CONECT      C3     4 C2   O3   C4  1HC3 
CONECT      O3     2 C3  1HO3 
CONECT      C4     4 C3   O4   CE  1HC4 
CONECT      O4     2 C1   C4  
CONECT      CE     4 C4   SD  1HCE 2HCE 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C   1HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   SD  1HCG 2HCG 
CONECT      SD     2 CE   CG  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C   1HOX 
CONECT     1HOX    1 OXT 
CONECT     1HCA    1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
CONECT     1HCE    1 CE  
CONECT     2HCE    1 CE  
CONECT     1HC4    1 C4  
CONECT     1HC3    1 C3  
CONECT     1HO3    1 O3  
CONECT     1HC2    1 C2  
CONECT     1HO2    1 O2  
CONECT     1HC1    1 C1  
CONECT     1HO1    1 O1  
END
HET    RHC             34
HETNAM     RHC 5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-
HETNAM   2 RHC TETRAHYDRO-FURAN-2,3,4-TRIOL
FORMUL      RHC    C9 H17 N1 O6 S1

RESIDUE   RHD     25
CONECT     RH      6 N1   N2   N3   N4   N5   N6  
CONECT      N1     4RH   1HN1 2HN1 3HN1 
CONECT      N2     4RH   1HN2 2HN2 3HN2 
CONECT      N3     4RH   1HN3 2HN3 3HN3 
CONECT      N4     4RH   1HN4 2HN4 3HN4 
CONECT      N5     4RH   1HN5 2HN5 3HN5 
CONECT      N6     4RH   1HN6 2HN6 3HN6 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     3HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     3HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     3HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     3HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT     3HN5    1 N5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     3HN6    1 N6  
END
HET    RHD             25
HETNAM     RHD RHODIUM HEXAMINE ION
FORMUL      RHD    H18 N6 RH1 3+

RESIDUE   RHM     56
CONECT      N1     3 C3  RH    HN1 
CONECT      N12    3 C10 RH    H12 
CONECT      C2     4 C3  1H2  2H2  3H2  
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C10    4 N12  C11  C9   H10 
CONECT      C3     4 N1   C2   C4   H3  
CONECT      C9     4 C10  N8  1H9  2H9  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     4 N5   C7  1H6  2H6  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N13    2RH    C24 
CONECT     RH      5 N1   N12  N13  N8   N14 
CONECT      C16    3 C17  C21  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C19    3 C20  C18  H19 
CONECT      C20    3 C19  C21  C22 
CONECT      C24    3 N13  C25  C23 
CONECT      C25    3 C24  C21  N14 
CONECT      C27    3 C28  C26  H27 
CONECT      C18    3 C17  C19  H18 
CONECT      C28    3 C27  C29  H28 
CONECT      C26    3 C27  C22  H26 
CONECT      C21    3 C16  C20  C25 
CONECT      C23    3 C24  C29  C22 
CONECT      C29    3 C28  C23  H29 
CONECT      C22    3 C20  C26  C23 
CONECT      N8     3 C9   C7  RH   
CONECT      N14    2RH    C25 
CONECT      HN1    1 N1  
CONECT      H12    1 N12 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H10    1 C10 
CONECT      H3     1 C3  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
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      H29    1 C29 
END
HET    RHM             56
HETSYN     RHM RH(ME2TRIEN)PHI
HETNAM     RHM DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-
HETNAM   2 RHM PHENANTHRENEQUINONE DIIMINE
FORMUL      RHM    C22 H27 N6 RH1 2+

RESIDUE   RHO     60
CONECT      C      3 C1   C5   N   
CONECT      C1     3 C    C2   HC1 
CONECT      C2     3 C1   C3   OH1 
CONECT      C3     3 C2   C4   C8  
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C    C4   HC5 
CONECT      N      3 C    C6   C7  
CONECT      C6     4 N   1HC6 2HC6 3HC6 
CONECT      C7     4 N   1HC7 2HC7 3HC7 
CONECT      OH1    2 C2   C9  
CONECT      C8     3 C3   C14  C17 
CONECT      C9     3 OH1  C10  C14 
CONECT      C10    3 C9   C11 CH10 
CONECT      C11    3 C10  C12  N1  
CONECT      C12    3 C11  C13 CH12 
CONECT      C13    3 C12  C14 CH13 
CONECT      C14    3 C8   C9   C13 
CONECT      N1     3 C11  C15  C16 
CONECT      C15    4 N1  1H15 2H15 3H15 
CONECT      C16    4 N1  1H16 2H16 3H16 
CONECT      C17    3 C8   C18  C22 
CONECT      C18    3 C17  C19  C23 
CONECT      C19    3 C18  C20 CH19 
CONECT      C20    3 C19  C21  N2  
CONECT      C21    3 C20  C22 CH21 
CONECT      C22    3 C17  C21 CH22 
CONECT      C23    3 C18  OH2  OH3 
CONECT      OH2    1 C23 
CONECT      OH3    2 C23  HO3 
CONECT      N2     3 C20  C24  C27 
CONECT      C24    3 N2   OH4  C25 
CONECT      OH4    1 C24 
CONECT      C25    3 C24  C26 CH25 
CONECT      C26    3 C25  C27 CH26 
CONECT      C27    3 N2   C26  OH5 
CONECT      OH5    1 C27 
CONECT      HC1    1 C1  
xxCONECT      HO3    1 OH3 
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     CH13    1 C13 
CONECT     CH12    1 C12 
CONECT     CH10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT     CH22    1 C22 
CONECT     CH21    1 C21 
CONECT     CH19    1 C19 
CONECT     CH25    1 C25 
CONECT     CH26    1 C26 
END
HET    RHO             60
HETSYN     RHO TMR
HETNAM     RHO TETRAMETHYLRHODAMINE-5-MALEIMIDE
FORMUL      RHO    C28 H24 N3 O5

RESIDUE   RHP     27
CONECT      C13    2 C12  H13 
CONECT      C12    2 C13  C11 
CONECT      C11    4 C12  N10 1H11 2H11 
CONECT      N10    3 C11  C9   H10 
CONECT      C9     4 N10  C8   H9   C1  
CONECT      C1     4 C9  1H1  2H1   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C8  
CONECT      C8     3 C9   C3   C7  
CONECT      C7     3 C8   C6   H7  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C7   C5   O6  
CONECT      O6     2 C6   HO6 
CONECT      HO6    1 O6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    RHP             27
HETSYN     RHP 5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
HETNAM     RHP (3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL
FORMUL      RHP    C12 H13 N1 O1

RESIDUE   RHQ     64
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3   C9  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5   C21 
CONECT      C5     3 C4   C6   N2  
CONECT      C6     3 C1   C5  1H6  
CONECT      O1     2 C1   C7  
CONECT      C7     3 O1   C8   C10 
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C2   C8   C14 
CONECT      C10    3 C7   C11 1H10 
CONECT      C11    3 C10  C12  N1  
CONECT      C12    3 C11  C13  C20 
CONECT      C13    3 C8   C12 1H13 
CONECT      N1     3 C11  C22 1HN1 
CONECT      C14    3 C9   C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18  C26 
CONECT      C20    4 C12 1H20 2H20 3H20 
CONECT      C21    4 C4  1H21 2H21 3H21 
CONECT      C22    4 N1   C23 1H22 2H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      N2     3 C5   C24 1HN2 
CONECT      C24    4 N2   C25 1H24 2H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    3 C19  O27  O2  
CONECT      O27    1 C26 
CONECT      O2     2 C26  C28 
CONECT      C28    4 O2   C29 1H28 2H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1HN2    1 N2  
CONECT     1H6     1 C6  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H3     1 C3  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1H13    1 C13 
CONECT     1H10    1 C10 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1HN1    1 N1  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    RHQ             64
HETNAM     RHQ RHODAMINE 6G
FORMUL      RHQ    C28 H31 N2 O3 1+

RESIDUE   RHS     43
CONECT      N'     3 C'  1HN' 2HN' 
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 1HT2 2HT2 3HT2 
CONECT      CT3    4 CT1 1HT3 2HT3 3HT3 
CONECT      CT4    4 CT1 1HT4 2HT4 3HT4 
CONECT      C1'    4 C2'  C   1H1' 2H1' 
CONECT      C      3 C1'  O    N   
CONECT      O      1 C   
CONECT      N      3 C    C3   HN  
CONECT      C3     4 N    C4   C2   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT     1HN'    1 N'  
CONECT     2HN'    1 N'  
CONECT      H2'    1 C2' 
CONECT     1HT2    1 CT2 
CONECT     2HT2    1 CT2 
CONECT     3HT2    1 CT2 
CONECT     1HT3    1 CT3 
CONECT     2HT3    1 CT3 
CONECT     3HT3    1 CT3 
CONECT     1HT4    1 CT4 
CONECT     2HT4    1 CT4 
CONECT     3HT4    1 CT4 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      HN     1 N   
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    RHS             43
HETNAM     RHS 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN
FORMUL      RHS    C13 H26 N2 O2

RESIDUE   RIA     59
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1' 
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  1HN6 2HN6 
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 O2*  C2'  O1'  H1' 
CONECT      O1'    2 C1'  C4' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2' 'HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 O1'  C3'  C5'  H4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  P'  
CONECT      P'     4 O5' O1P' O2P' O3P' 
CONECT     O1P'    1 P'  
CONECT     O2P'    2 P'  2HO' 
CONECT     O3P'    2 P'  3HO' 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     2HO'    1O2P' 
CONECT     3HO'    1O3P' 
END
HET    RIA             59
HETNAM     RIA 2'-O-[(5'-PHOSPHO)RIBOSYL]ADENOSINE-5'-MONOPHOSPHATE
FORMUL      RIA    C15 H23 N5 O14 P2

RESIDUE   RIB     20
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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     1H5*    1 C5* 
CONECT     2H5*    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    RIB             20
HETNAM     RIB RIBOSE
FORMUL      RIB    C5 H10 O5

RESIDUE   RIC     43
CONECT      N3     2 C2   C3A 
CONECT      N1     3 C2   C7A  C1Q 
CONECT      C2     3 N3   N1  1H2  
CONECT      C7A    3 N1   C3A  C7  
CONECT      C3A    3 N3   C7A  C4  
CONECT      C4     3 C3A  C5  1H4  
CONECT      C5     3 C4   C6   C8  
CONECT      C6     3 C5   C7   C9  
CONECT      C7     3 C7A  C6  1H7  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT      PN     4 OP1  OP2  OP3  O6Q 
CONECT      OP1    1 PN  
CONECT      OP2    2 PN  HOP2 
CONECT      OP3    2 PN  HOP3 
CONECT      O6Q    2 PN   C5Q 
CONECT      C5Q    4 O6Q  C4Q 1HC5 2HC5 
CONECT      C4Q    4 C5Q  O5Q  C3Q HC4Q 
CONECT      O5Q    2 C4Q  C1Q 
CONECT      C3Q    4 C4Q  O3Q  C2Q HC3Q 
CONECT      O3Q    2 C3Q HO3Q 
CONECT      C2Q    4 C3Q  O2Q  C1Q HC2Q 
CONECT      O2Q    2 C2Q HO2Q 
CONECT      C1Q    4 N1   O5Q  C2Q 1H1Q 
CONECT     HOP2    1 OP2 
CONECT     HOP3    1 OP3 
CONECT     1HC5    1 C5Q 
CONECT     2HC5    1 C5Q 
CONECT     HC4Q    1 C4Q 
CONECT     HC3Q    1 C3Q 
CONECT     HC2Q    1 C2Q 
CONECT     HO3Q    1 O3Q 
CONECT     HO2Q    1 O2Q 
CONECT     1H1Q    1 C1Q 
CONECT     1H2     1 C2  
CONECT     1H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H7     1 C7  
END
HET    RIC             43
HETNAM     RIC PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-
HETNAM   2 RIC YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER
FORMUL      RIC    C14 H19 N2 O7 P1

RESIDUE   RIF    131
CONECT      C1     3 C12  C43  O1  
CONECT      C2     4 C38  C39  C43  HC2 
CONECT      C3     3 C4   C39  O4  
CONECT      C4     4 C3   C5   O3   O5  
CONECT      C5     4 C4  1HC5 2HC5 3HC5 
CONECT      C6     4 C41 1HC6 2HC6 3HC6 
CONECT      C7     3 C8   N4   O16 
CONECT      C8     3 C7   C9   C24 
CONECT      C9     3 C8   C10  HC9 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C13  H11 
CONECT      C12    3 C1   C23  N4  
CONECT      C13    4 C11  C14  C31  H13 
CONECT      C14    4 C13  C15  O10  H14 
CONECT      C15    4 C14  C16  C32  H15 
CONECT      C16    4 C15  C17  O9   H16 
CONECT      C17    4 C16  C18  C33  H17 
CONECT      C18    4 C17  C19  O7   H18 
CONECT      C19    4 C18  C20  C34  H19 
CONECT      C20    4 C19  C21  O6   H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  O5   H22 
CONECT      C23    3 C12  C38  N2  
CONECT      C24    4 C8  1H24 2H24 3H24 
CONECT      C26    4 C27  N2  1H26 2H26 
CONECT      C27    4 C26  O18 1H27 2H27 
CONECT      C28    4 C29  O18 1H28 2H28 
CONECT      C29    4 C28  N2  1H29 2H29 
CONECT      C31    4 C13 1H31 2H31 3H31 
CONECT      C32    4 C15 1H32 2H32 3H32 
CONECT      C33    4 C17 1H33 2H33 3H33 
CONECT      C34    4 C19 1H34 2H34 3H34 
CONECT      C35    3 C36  O7   O8  
CONECT      C36    4 C35  O19 1H36 2H36 
CONECT      C37    4 O6  1H37 2H37 3H37 
CONECT      C38    3 C2   C23  O17 
CONECT      C39    3 C2   C3   C40 
CONECT      C40    3 C39  C41  O3  
CONECT      C41    3 C6   C40  C42 
CONECT      C42    3 C41  C43  O2  
CONECT      C43    4 C1   C2   C42  H43 
CONECT      N2     3 C23  C26  C29 
CONECT      N4     3 C7   C12  HN4 
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C42  HO2 
CONECT      O3     2 C4   C40 
CONECT      O4     1 C3  
CONECT      O5     2 C4   C22 
CONECT      O6     2 C20  C37 
CONECT      O7     2 C18  C35 
CONECT      O8     1 C35 
CONECT      O9     2 C16  HO9 
CONECT      O10    2 C14 OH10 
CONECT      O16    1 C7  
CONECT      O17    2 C38 OH17 
CONECT      O18    2 C27  C28 
CONECT      C44    3 C45  O19  O20 
CONECT      C45    4 C44  C54 1H45 2H45 
CONECT      O19    2 C36  C44 
CONECT      O20    1 C44 
CONECT      N6     3 C50  C51  C52 
CONECT      C50    4 N6  1H50 2H50 3H50 
CONECT      C51    3 N6   C53  H51 
CONECT      C52    3 N6   C54  H52 
CONECT      C53    3 C51  C55  H53 
CONECT      C54    3 C45  C52  C55 
CONECT      C55    3 C53  C54  H55 
CONECT      HC2    1 C2  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     3HC5    1 C5  
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H19    1 C19 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H18    1 C18 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT      H55    1 C55 
CONECT      H52    1 C52 
CONECT      H53    1 C53 
CONECT      H51    1 C51 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT      H17    1 C17 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H13    1 C13 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      HC9    1 C9  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      HN4    1 N4  
CONECT     OH10    1 O10 
CONECT      HO9    1 O9  
CONECT      HO1    1 O1  
CONECT     OH17    1 O17 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      HO2    1 O2  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
CONECT      H43    1 C43 
CONECT      H14    1 C14 
END
HET    RIF            131
HETNAM     RIF RIFAMYCIN CGP 4832
FORMUL      RIF    C49 H64 N3 O15

RESIDUE   RIG     88
CONECT      C1B    4 C0B 1H1B 2H1B 3H1B 
CONECT      C0B    3 C1B  O0C  NH2 
CONECT      O0C    1 C0B 
CONECT      NH2    3 C0B  CZ   HH2 
CONECT      CZ     3 NH2  NH1  NE  
CONECT      NH1    2 CZ  HNH1 
CONECT      NE     3 CZ   CD   HE  
CONECT      CD     4 NE   CG  1HDC 2HDC 
CONECT      CG     4 CD   CB  1HGC 2HGC 
CONECT      CB     4 CG   CA  1HBC 2HBC 
CONECT      CA     4 CB   N    C    HA  
CONECT      N      3 CA   CBO  H   
CONECT      CBO    3 N    OBM  CBP 
CONECT      OBM    1 CBO 
CONECT      C      3 CA   O    NAL 
CONECT      O      1 C   
CONECT      NAL    3 C    CAR  CAM 
CONECT      CAR    4 NAL  CAQ 1HAR 2HAR 
CONECT      CAQ    4 CAR  CAP 1HAQ 2HAQ 
CONECT      CAP    4 CAQ  CAM 1HAP 2HAP 
CONECT      CAM    4 NAL  CAP  CAN  HAM 
CONECT      CAN    3 CAM  OAO  NAS 
CONECT      OAO    1 CAN 
CONECT      NAS    3 CAN  CAT  HAS 
CONECT      CAT    4 NAS  CAU  CAW  HAT 
CONECT      CAU    3 CAT  OAV  NAZ 
CONECT      OAV    1 CAU 
CONECT      CAW    4 CAT  CAX 1HAW 2HAW 
CONECT      CAX    3 CAW  OAY  NAZ 
CONECT      OAY    1 CAX 
CONECT      NAZ    3 CAU  CAX  CBA 
CONECT      CBA    4 NAZ  CBD  CBB  HBA 
CONECT      CBD    4 CBA  CBE 1HBD 2HBD 
CONECT      CBE    3 CBD  CBG  NBF 
CONECT      CBG    3 CBE  NBI  HBG 
CONECT      NBI    3 CBG  CBH  HBI 
CONECT      CBH    3 NBI  NBF  HBH 
CONECT      NBF    2 CBE  CBH 
CONECT      CBB    3 CBA  OBC  NBS 
CONECT      OBC    1 CBB 
CONECT      NBS    3 CBB  CBP  HBS 
CONECT      CBP    4 CBO  NBS  CBQ  HBP 
CONECT      CBQ    4 CBP  CBR 1HBQ 2HBQ 
CONECT      CBR    4 CBQ  CBN 1HBR 2HBR 
CONECT      CBN    4 CBR  CBJ 1HBN 2HBN 
CONECT      CBJ    3 CBN  OBL  OBK 
CONECT      OBL    2 CBJ  HBL 
CONECT      OBK    1 CBJ 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     3H1B    1 C1B 
CONECT      HH2    1 NH2 
CONECT      HE     1 NE  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HBP    1 CBP 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT      HAM    1 CAM 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT      HAS    1 NAS 
CONECT      HAT    1 CAT 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT      HBA    1 CBA 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
CONECT      HBG    1 CBG 
CONECT      HBI    1 NBI 
CONECT      HBH    1 CBH 
CONECT      HBS    1 NBS 
CONECT     1HBQ    1 CBQ 
CONECT     2HBQ    1 CBQ 
CONECT     1HBR    1 CBR 
CONECT     2HBR    1 CBR 
CONECT     1HBN    1 CBN 
CONECT     2HBN    1 CBN 
xxCONECT      HBL    1 OBL 
CONECT     HNH1    1 NH1 
END
HET    RIG             88
HETNAM     RIG ARGADIN
FORMUL      RIG    C29 H40 N10 O9

RESIDUE   RIL     41
CONECT      C1     3 C2  1H1  2H1  
CONECT      C2     3 C1   C5   H2  
CONECT      C5     4 C2   C7  1H5  2H5  
CONECT      C7     4 C5   C10 1H7  2H7  
CONECT      C10    4 C7   C13 1H10 2H10 
CONECT      C13    4 C10  P16 1H13 2H13 
CONECT      P16    4 C13  O1   O20  O21 
CONECT      O20    1 P16 
CONECT      O21    2 P16  C23 
CONECT      C23    4 O21 1H23 2H23  C24 
CONECT      C24    4 C23  H24  O28  C27 
CONECT      C27    4 C24  O31 1H27 2H27 
CONECT      O28    2 C24  C30 
CONECT      C30    4 O28  O31  C34  C38 
CONECT      O31    2 C27  C30 
CONECT      C34    4 C30 1H34 2H34 3H34 
CONECT      C38    4 C30 1H38 2H38 3H38 
CONECT      O1     2 P16  HO1 
xxCONECT      HO1    1 O1  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    RIL             41
HETSYN     RIL O-[(R)-1,2,-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL
HETSYN   2 RIL PHOSPHONATE, O-[(R)-IPG] 6-HEXENYL PHOSPHONATE
HETNAM     RIL [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN
HETNAM   2 RIL HEX-5-ENYLPHOSPHONATE
FORMUL      RIL    C12 H23 O5 P1

RESIDUE   RIN     39
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   CZ  1HE  2HE  
CONECT      CZ     4 CE   C5  1HZ  2HZ  
CONECT      C5     4 CZ   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C2   N1  1H1  2H1  
CONECT      N1     3 C1   C    HN1 
CONECT      C      3 CA   N1   O   
CONECT      O      1 C   
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HN1    1 N1  
END
HET    RIN             39
HETNAM     RIN 3-AMINO-AZACYCLOTRIDECAN-2-ONE
FORMUL      RIN    C12 H24 N2 O1

RESIDUE   RIO     65
CONECT      O1     2 H1   C1  
CONECT      C1     4 O1   H2   H3   C2  
CONECT      C2     4 C1   H4   O2   C17 
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   H5   O3   C16 
CONECT      O3     2 C3   C4  
CONECT      C4     4 O3   H6   C5   C9  
CONECT      C5     4 C4   H7   O4   C6  
CONECT      O4     2 C5   H8  
CONECT      C6     4 C5   H9   N1   C7  
CONECT      N1     3 C6   H10  H11 
CONECT      C7     4 C6   H12  H13  C8  
CONECT      C8     4 C7   H14  N2   C9  
CONECT      N2     3 C8   H15  H16 
CONECT      C9     4 C4   C8   H17  O5  
CONECT      O5     2 C9   C10 
CONECT      C10    4 O5   H18  O6   C15 
CONECT      O6     2 C10  C11 
CONECT      C11    4 O6   H19  C12  C13 
CONECT      C12    4 C11  H20  H21  N3  
CONECT      N3     3 C12  H22  H23 
CONECT      C13    4 C11  H24  O7   C14 
CONECT      O7     2 C13  H25 
CONECT      C14    4 C13  H26  O8   C15 
CONECT      O8     2 C14  H27 
CONECT      C15    4 C10  C14  H28  N4  
CONECT      N4     3 C15  H29  H30 
CONECT      C16    4 C3   H31  O9   C17 
CONECT      O9     2 C16  H32 
CONECT      C17    4 C2   C16  H33  O10 
CONECT      O10    2 C17  H34 
CONECT      H1     1 O1  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
CONECT      H5     1 C3  
CONECT      H6     1 C4  
CONECT      H7     1 C5  
CONECT      H8     1 O4  
CONECT      H9     1 C6  
CONECT      H10    1 N1  
CONECT      H11    1 N1  
CONECT      H12    1 C7  
CONECT      H13    1 C7  
CONECT      H14    1 C8  
CONECT      H15    1 N2  
CONECT      H16    1 N2  
CONECT      H17    1 C9  
CONECT      H18    1 C10 
CONECT      H19    1 C11 
CONECT      H20    1 C12 
CONECT      H21    1 C12 
CONECT      H22    1 N3  
CONECT      H23    1 N3  
CONECT      H24    1 C13 
CONECT      H25    1 O7  
CONECT      H26    1 C14 
CONECT      H27    1 O8  
CONECT      H28    1 C15 
CONECT      H29    1 N4  
CONECT      H30    1 N4  
CONECT      H31    1 C16 
CONECT      H32    1 O9  
CONECT      H33    1 C17 
CONECT      H34    1 O10 
END
HET    RIO             65
HETSYN     RIO 5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-
HETSYN   2 RIO 5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-
HETSYN   3 RIO CYCLOHEXYLOXY]-TETRAHYDRO-PYRAN-3,4-DIOL
HETNAM     RIO RIBOSTAMYCIN
FORMUL      RIO    C17 H34 N4 O10

RESIDUE   RIP     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  1H5  2H5  
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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    RIP             20
HETNAM     RIP RIBOSE(PYRANOSE FORM)
FORMUL      RIP    C5 H10 O5

RESIDUE   RIS     27
CONECT      O12    2 P9   H12 
CONECT      P9     4 O12  O11  O10  C8  
CONECT      O11    1 P9  
CONECT      O10    1 P9  
CONECT      C8     4 P9   O13  P14  C7  
CONECT      O13    2 C8   H13 
CONECT      P14    4 C8   O16  O15  O17 
CONECT      O16    2 P14  H16 
CONECT      O15    2 P14  H15 
CONECT      O17    1 P14 
CONECT      C7     4 C8   C2  1HC7 2HC7 
CONECT      C2     3 C7   C1   C3  
CONECT      C1     3 C2   C6   HC1 
CONECT      C6     3 C1   C5   HC6 
CONECT      C5     3 C6   N4   HC5 
CONECT      N4     2 C5   C3  
CONECT      C3     3 C2   N4   HC3 
CONECT      HC3    1 C3  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC1    1 C1  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
xxCONECT      H12    1 O12 
xxCONECT      H16    1 O16 
xxCONECT      H15    1 O15 
CONECT      H13    1 O13 
END
HET    RIS             27
HETNAM     RIS 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID
FORMUL      RIS    C7 H10 N1 O7 P2

RESIDUE   RIT     98
CONECT      C1     3 C2   N5   H1  
CONECT      C2     3 C1   C6   S3  
CONECT      S3     2 C2   C4  
CONECT      C4     3 S3   N5   H4  
CONECT      N5     2 C1   C4  
CONECT      C6     4 C2   O7  1H6  2H6  
CONECT      O7     2 C6   C10 
CONECT      C10    3 O7   N11  O24 
CONECT      N11    3 C10  C12  H11 
CONECT      C12    4 N11  C13  C26  H12 
CONECT      C13    4 C12  C14  O41  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  N58  C44  H15 
CONECT      C18    3 N58  C19  O61 
CONECT      C19    4 C18  C62  N20  H19 
CONECT      N20    3 C19  C21  H20 
CONECT      C21    3 N20  N74  O76 
CONECT      O24    1 C10 
CONECT      C26    4 C12  C28 1H26 2H26 
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 1H44 2H44 
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  C18  H58 
CONECT      O61    1 C18 
CONECT      C62    4 C19  C64  C68  H62 
CONECT      C64    4 C62 1H64 2H64 3H64 
CONECT      C68    4 C62 1H68 2H68 3H68 
CONECT      N74    3 C21  C75  C95 
CONECT      C75    4 N74  C77 1H75 2H75 
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 1H86 2H86 3H86 
CONECT      C90    4 C85 1H90 2H90 3H90 
CONECT      C95    4 N74 1H95 2H95 3H95 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H19    1 C19 
CONECT      H20    1 N20 
CONECT     1H26    1 C26 
CONECT     2H26    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     1H44    1 C44 
CONECT     2H44    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      H62    1 C62 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     3H64    1 C64 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT     3H68    1 C68 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT      H80    1 C80 
CONECT      H85    1 C85 
CONECT     1H86    1 C86 
CONECT     2H86    1 C86 
CONECT     3H86    1 C86 
CONECT     1H90    1 C90 
CONECT     2H90    1 C90 
CONECT     3H90    1 C90 
CONECT     1H95    1 C95 
CONECT     2H95    1 C95 
CONECT     3H95    1 C95 
END
HET    RIT             98
HETSYN     RIT A-84538
HETNAM     RIT RITONAVIR
FORMUL      RIT    C37 H48 N6 O5 S2

RESIDUE   RKA     60
CONECT      C1     3 C5   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N4   C6  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     3 C1   N4   C12 
CONECT      C6     3 C3   C11  C7  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  N27 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C6   C10  H11 
CONECT      C12    3 C5   C13  C17 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  N18  C16 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C12  C16  H17 
CONECT      N18    3 C15  C19 HN18 
CONECT      C19    3 N18  C21  N20 
CONECT      N20    2 C19 HN20 
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      N27    3 C9   C28 HN27 
CONECT      C28    3 N27  N29  C30 
CONECT      N29    2 C28 HN29 
CONECT      C30    3 C28  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      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN4    1 N4  
CONECT      H7     1 C7  
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     HN18    1 N18 
CONECT     HN20    1 N20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT     HN27    1 N27 
CONECT     HN29    1 N29 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
END
HET    RKA             60
HETNAM     RKA N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)
HETNAM   2 RKA DIBENZENECARBOXIMIDAMIDE
FORMUL      RKA    C30 H25 N5

RESIDUE   RL2     54
CONECT      C1     3 O7   O6   C2  
CONECT      O7     1 C1  
CONECT      O6     2 C1   HO6 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O8   C4  1H3  
CONECT      O8     2 C3   HO8 
CONECT      C4     3 C3   O9   N5  
CONECT      O9     1 C4  
CONECT      N5     3 C4   C10  HN5 
CONECT      C10    4 N5   C12  C11 1H10 
CONECT      C12    4 C10  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18 1H19 
CONECT      C11    3 C10  N20  O26 
CONECT      N20    3 C11  C21  H20 
CONECT      C21    4 N20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C25  C24 1H23 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      O26    1 C11 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H20    1 N20 
CONECT     1H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT      HN5    1 N5  
CONECT      HO8    1 O8  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO6    1 O6  
END
HET    RL2             54
HETSYN     RL2 WRR-112
HETNAM     RL2 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-
HETNAM   2 RL2 AMINO-2-METHYLBUTANE
FORMUL      RL2    C19 H28 N2 O5

RESIDUE   RLP     45
CONECT      O19    2 C18 OH19 
CONECT      C18    3 O19  O18  C17 
CONECT      O18    1 C18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C7  1H16 2H16 
CONECT      C7     3 C16  C8   N6  
CONECT      C8     3 C7   O8   N9  
CONECT      O8     2 C8   HO8 
CONECT      N9     3 C8   C10  C11 
CONECT      C10    3 N9   C5   N1  
CONECT      C5     3 C10  N6   C4  
CONECT      N6     2 C7   C5  
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     2 C10  C2  
CONECT      C11    4 N9   C12 1H11 2H11 
CONECT      C12    4 C11  O12  C13 1H12 
CONECT      O12    2 C12 OH12 
CONECT      C13    4 C12  O13  C14 1H13 
CONECT      O13    2 C13 OH13 
CONECT      C14    4 C13  O14  C15 1H14 
CONECT      O14    2 C14 OH14 
CONECT      C15    4 C14  O15 1H15 2H15 
CONECT      O15    2 C15 OH15 
CONECT      HN3    1 N3  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     OH19    1 O19 
CONECT      HO8    1 O8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     OH12    1 O12 
CONECT     1H13    1 C13 
CONECT     OH13    1 O13 
CONECT     1H14    1 C14 
CONECT     OH14    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     OH15    1 O15 
END
HET    RLP             45
HETNAM     RLP 3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID
FORMUL      RLP    C14 H18 N4 O9

RESIDUE   RM1     24
CONECT      C10    4 N10 1H10 2H10 3H10 
CONECT      N10    3 C10  C9   H10 
CONECT      C9     4 N10  C8   C1   H9  
CONECT      C8     3 C9   C7   C3  
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     3 C8   C4   C2  
CONECT      C2     4 C3   C1  1H2C 2H2C 
CONECT      C1     4 C9   C2  1H1C 2H1C 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H10    1 N10 
CONECT      H9     1 C9  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
END
HET    RM1             24
HETNAM     RM1 N-METHYL-1(R)-AMINOINDAN
FORMUL      RM1    C10 H13 N1

RESIDUE   RM2     27
CONECT      C13    3 C12 1H13 2H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C12  N10  H11 
CONECT      N10    2 C11  C9  
CONECT      C9     4 N10  C1   C8   H9  
CONECT      C1     4 C9   C2  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   C8   C4  
CONECT      C8     3 C9   C3   C7  
CONECT      C7     3 C8   C6   H7  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C7   C5   H6  
CONECT      O4     2 C4   H4  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 O4  
END
HET    RM2             27
HETNAM     RM2 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
FORMUL      RM2    C12 H13 N1 O1

RESIDUE   RMA     29
CONECT      C13    2 H13  C12 
CONECT      C12    2 C13  C11 
CONECT      C11    4 C12 1H11 2H11  N10 
CONECT      N10    3 C11  C10  C9  
CONECT      C10    4 N10 1H10 2H10 3H10 
CONECT      C9     4 N10  H9   C8   C1  
CONECT      C1     4 C9   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C8  
CONECT      C8     3 C9   C3   C7  
CONECT      C7     3 C8   H7   C6  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C7   C5   H6  
CONECT      H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    RMA             29
HETSYN     RMA N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN
HETNAM     RMA N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-
HETNAM   2 RMA YNYLAMINE
FORMUL      RMA    C13 H15 N1

RESIDUE   RMB     40
CONECT      N3     2 C2   C3A 
CONECT      N1     3 C2   C7A  C1* 
CONECT      C2     3 N3   N1  1H2  
CONECT      C7A    3 N1   C3A  C7  
CONECT      C3A    3 N3   C7A  C4  
CONECT      C4     3 C3A  C5  1H4  
CONECT      C5     3 C4   C6   C8  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C7A  C6  1H7  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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 N1   O4*  C2*  H1* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H2     1 C2  
CONECT     1H4     1 C4  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    RMB             40
HETSYN     RMB MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)-
HETSYN   2 RMB TETRAHYDOR-FURAN-2-YLMETHYL] ESTER
HETNAM     RMB N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE
FORMUL      RMB    C13 H17 N2 O7 P1

RESIDUE   RMC     55
CONECT      OAP    2 HAP  CAQ 
CONECT      CAQ    4 OAP 1HAQ 2HAQ  CAR 
CONECT      CAR    4 CAQ  HAR  NAS  CAK 
CONECT      CAK    4 CAR 1HAK 2HAK  CAI 
CONECT      CAI    4 CAK 1HAI 2HAI 3HAI 
CONECT      NAS    3 CAR  HAS  CAT 
CONECT      CAT    3 NAS  NAU  NAL 
CONECT      NAU    2 CAT  CAV 
CONECT      CAV    3 NAU  NAW  CAN 
CONECT      NAW    3 CAV  CAX  CAZ 
CONECT      CAZ    4 NAW  HAZ  CAY  CBA 
CONECT      CAY    4 CAZ 1HAY 2HAY 3HAY 
CONECT      CBA    4 CAZ 1HBA 2HBA 3HBA 
CONECT      CAX    3 NAW  HAX  NAO 
CONECT      CAN    3 CAV  NAO  CAM 
CONECT      NAO    2 CAX  CAN 
CONECT      NAL    2 CAT  CAM 
CONECT      CAM    3 CAN  NAL  NAJ 
CONECT      NAJ    3 CAM  CBB  CAD 
CONECT      CAD    4 NAJ 1HAD 2HAD  CAB 
CONECT      CAE    3 CAG  CAB  HAE 
CONECT      CAG    3 CAE  CAH  HAG 
CONECT      CAH    3 CAG  CAF  HAH 
CONECT      CAF    3 CAH  CAC  HAF 
CONECT      CAC    3 CAF  CAB  HAC 
CONECT      CAB    3 CAD  CAE  CAC 
CONECT      CBB    4 NAJ 1HBB 2HBB 3HBB 
CONECT      HAP    1 OAP 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT      HAR    1 CAR 
CONECT      HAS    1 NAS 
CONECT      HAX    1 CAX 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     3HBB    1 CBB 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAC    1 CAC 
CONECT      HAF    1 CAF 
CONECT      HAH    1 CAH 
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
CONECT      HAZ    1 CAZ 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     3HAY    1 CAY 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     3HBA    1 CBA 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     3HAI    1 CAI 
END
HET    RMC             55
HETSYN     RMC N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-
HETSYN   2 RMC AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL
HETNAM     RMC (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-
HETNAM   2 RMC 2-YL}AMINO)BUTAN-1-OL
FORMUL      RMC    C20 H28 N6 O1

RESIDUE   RMN     19
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   C10  O8   H7  
CONECT      C10    3 C7   O11  O12 
CONECT      O8     2 C7   HO8 
CONECT      O11    1 C10 
CONECT      O12    2 C10  HO2 
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      HO8    1 O8  
xxCONECT      HO2    1 O12 
END
HET    RMN             19
HETNAM     RMN (R)-MANDELIC ACID
FORMUL      RMN    C8 H8 O3

RESIDUE   RMP     38
CONECT      P      4 CMP  O1P  O5*  O3P 
CONECT      CMP    4 P   1HMP 2HMP 3HMP 
CONECT      O1P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N9   C2* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   C4  
CONECT      C6     3 C5   N6   N1  
CONECT      N6     3 C6  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   H2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C3*    4 C4*  H3*  C2*  O3* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1HMP    1 CMP 
CONECT     2HMP    1 CMP 
CONECT     3HMP    1 CMP 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3T    1 O3* 
xxCONECT     3HOP    1 O3P 
END
HET    RMP             38
HETNAM     RMP 2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLPHOSPHONATE
FORMUL      RMP    C11 H16 N5 O5 P1

RESIDUE   RNA     38
CONECT      C      3 C1   C3   H   
CONECT      C1     3 C    C2   H1  
CONECT      C2     3 C1   C16  O   
CONECT      O      2 C2   C3  
CONECT      C3     3 C    O    C4  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     3 C15  C16  S   
CONECT      S      2 C5   C6  
CONECT      C6     3 S    N    N1  
CONECT      N      3 C6   S1   HN  
CONECT      S1     4 N    C7   O14  O1  
CONECT      C7     3 S1   C12  C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C13  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C7   C11  H12 
CONECT      C13    4 C10 1H13 2H13 3H13 
CONECT      O14    1 S1  
CONECT      O1     1 S1  
CONECT      C15    3 C5   N1   O2  
CONECT      N1     2 C6   C15 
CONECT      O2     1 C15 
CONECT      C16    3 C2   C5   H16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HN     1 N   
CONECT      H16    1 C16 
CONECT      H1     1 C1  
CONECT      H      1 C   
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    RNA             38
HETSYN     RNA (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-
HETSYN   2 RNA OXO-4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE
HETNAM     RNA 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO
HETNAM   2 RNA -4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE
FORMUL      RNA    C16 H14 N2 O4 S2

RESIDUE   RNG     31
CONECT      O      1 C   
CONECT      C      2 O    CA  
CONECT      CA     4 C    CH  1HA  2HA  
CONECT      CH     4 CA   CG   N2   HH  
CONECT      CG     4 CH   CF  1HG  2HG  
CONECT      CF     4 CG   CE  1HF  2HF  
CONECT      CE     4 CF   N1  1HE  2HE  
CONECT      N1     3 CE   C1   N2  
CONECT      C1     3 N1   CD   O1  
CONECT      O1     1 C1  
CONECT      CD     4 C1   CC  1HD  2HD  
CONECT      CC     4 CD   CB  1HC  2HC  
CONECT      CB     4 CC   C2  1HB  2HB  
CONECT      C2     3 CB   O2   N2  
CONECT      O2     1 C2  
CONECT      N2     3 CH   N1   C2  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      HH     1 CH  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    RNG             31
HETSYN     RNG FUSED RING FRAGMENT OF INHIBITOR
HETNAM     RNG (6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-
HETNAM   2 RNG 1-YL)-ACETALDEHYDE FRAGMENT
FORMUL      RNG    C11 H15 N2 O3

RESIDUE   RNO     19
CONECT      C1     3 N1   C6   C2  
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   O3   H7  
CONECT      C8     4 C7   O3  1H8  2H8  
CONECT      N1     3 C1   O1   O2  
CONECT      O1     1 N1  
CONECT      O2     1 N1  
CONECT      O3     2 C7   C8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    RNO             19
HETSYN     RNO (2R)-2-(4-NITROPHENYL)OXIRANE
HETNAM     RNO (R)-PARA-NITROSTYRENE OXIDE
FORMUL      RNO    C8 H7 N1 O3

RESIDUE   RNP     38
CONECT      C1     3 C2   C9   O1  
CONECT      C2     3 C1   C3   H2  
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      C10    3 C4   C5   C9  
CONECT      O1     2 C1   C11 
CONECT      C11    4 O1   C12 1H11 2H11 
CONECT      C12    4 C11  O2   C13  H12 
CONECT      O2     2 C12  HA  
CONECT      C13    3 C12  N1   H13 
CONECT      N1     2 C13  C14 
CONECT      C14    4 N1   C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT      HA     1 O2  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    RNP             38
HETNAM     RNP (1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL
FORMUL      RNP    C16 H19 N1 O2

RESIDUE   RNS     23
CONECT      C1     3 C2   O1   H11 
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  1H6  2H6  3H6  
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      H11    1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
END
HET    RNS             23
HETNAM     RNS L-RHAMNOSE
FORMUL      RNS    C6 H12 O5

RESIDUE   RNT     25
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   C6   O5   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
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      H11    1 C1  
CONECT      H12    1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
END
HET    RNT             25
HETNAM     RNT L-RHAMNITOL
FORMUL      RNT    C6 H14 O5

RESIDUE   RO0     78
CONECT      C1     3 C4   C3   C2  
CONECT      C2     3 C1   C5   C6  
CONECT      C3     3 C1   C7   N8  
CONECT      C4     3 C1   C9   H4  
CONECT      C5     3 C2   C10  C11 
CONECT      C6     3 C2   C12  H6  
CONECT      C7     4 C3   C13 1H7  2H7  
CONECT      N8     2 C3   C10 
CONECT      C9     3 C4   C12  O14 
CONECT      C10    3 C5   N8   H10 
CONECT      C11    4 C5   N15 1H11 2H11 
CONECT      C12    3 C6   C9   O16 
CONECT      C13    3 C7   C18  C17 
CONECT      O14    2 C9   C19 
CONECT      N15    3 C11  C21  C20 
CONECT      O16    2 C12  C22 
CONECT      C17    3 C13  C23  H17 
CONECT      C18    3 C13  C24  H18 
CONECT      C19    4 O14 1H19 2H19 3H19 
CONECT      C20    4 N15  C25 1H20 2H20 
CONECT      C21    4 N15  C26 1H21 2H21 
CONECT      C22    4 O16 1H22 2H22 3H22 
CONECT      C23    3 C17  C27  O28 
CONECT      C24    3 C18  C27  H24 
CONECT      C25    4 C20  C29 1H25 2H25 
CONECT      C26    4 C21  C29 1H26 2H26 
CONECT      C27    3 C23  C24  O30 
CONECT      O28    2 C23  C31 
CONECT      C29    4 C25  C26  C32  H29 
CONECT      O30    2 C27  C33 
CONECT      C31    4 O28 1H31 2H31 3H31 
CONECT      C32    3 C29  C35  C34 
CONECT      C33    4 O30 1H33 2H33 3H33 
CONECT      C34    3 C32  C36  O37 
CONECT      C35    3 C32  C38  H35 
CONECT      C36    3 C34  C39  H36 
CONECT      O37    2 C34  C40 
CONECT      C38    3 C35  C39  H38 
CONECT      C39    3 C36  C38  H39 
CONECT      C40    4 O37 1H40 2H40 3H40 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H24    1 C24 
CONECT      H18    1 C18 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H29    1 C29 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H35    1 C35 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H36    1 C36 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H6     1 C6  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H4     1 C4  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H17    1 C17 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    RO0             78
HETSYN     RO0 ISOQUINOLINE DERIVATIVE PA-082
HETNAM     RO0 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-
HETNAM   2 RO0 METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE
FORMUL      RO0    C33 H38 N2 O5

RESIDUE   RO1    103
CONECT      O6     1 S1  
CONECT      S1     4 O6   C29  C37  O5  
CONECT      O5     1 S1  
CONECT      C37    4 S1  1H37 2H37 3H37 
CONECT      C29    4 S1   C26  C33  C34 
CONECT      C33    4 C29 1H33 2H33 3H33 
CONECT      C34    4 C29 1H34 2H34 3H34 
CONECT      C26    4 C29  C24  N5   H26 
CONECT      N5     3 C26  C32  HN5 
CONECT      C32    3 N5   O4   C36 
CONECT      O4     1 C32 
CONECT      C36    4 C32  O7  1H36 2H36 
CONECT      O7     2 C36  C1  
CONECT      C1     3 O7   C2   C5  
CONECT      C2     3 C1   C4   H2  
CONECT      C4     3 C2   C3   H4  
CONECT      C3     3 C4   N1   H3  
CONECT      N1     2 C3   C5  
CONECT      C5     3 C1   N1   H5  
CONECT      C24    3 C26  N4   O3  
CONECT      O3     1 C24 
CONECT      N4     3 C24  C15  HN4 
CONECT      C15    4 N4   C12  C19  H15 
CONECT      C19    4 C15  C25 1H19 2H19 
CONECT      C25    3 C19  C27  C28 
CONECT      C27    3 C25  C30  H27 
CONECT      C30    3 C27  C35  H30 
CONECT      C35    3 C30  C31  H35 
CONECT      C31    3 C35  C28  H31 
CONECT      C28    3 C25  C31  H28 
CONECT      C12    3 C15  C8   O2  
CONECT      O2     1 C12 
CONECT      C8     4 C12  N2  1H8  2H8  
CONECT      N2     3 C8   C7   C6  
CONECT      C6     4 N2   C10  C9   H6  
CONECT      C10    3 C6   N3   O1  
CONECT      O1     1 C10 
CONECT      N3     3 C10  C17  HN3 
CONECT      C17    4 N3   C23  C22  C21 
CONECT      C23    4 C17 1H23 2H23 3H23 
CONECT      C22    4 C17 1H22 2H22 3H22 
CONECT      C21    4 C17 1H21 2H21 3H21 
CONECT      C9     4 C6   C13 1H9  2H9  
CONECT      C13    4 C9   C16  C11  H13 
CONECT      C11    4 C13  C14  C7   H11 
CONECT      C14    4 C11  C18 1H14 2H14 
CONECT      C7     4 N2   C11 1H7  2H7  
CONECT      C16    4 C13  C20 1H16 2H16 
CONECT      C20    4 C16  C18 1H20 2H20 
CONECT      C18    4 C14  C20 1H18 2H18 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H11    1 C11 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H27    1 C27 
CONECT      H30    1 C30 
CONECT      H35    1 C35 
CONECT      H31    1 C31 
CONECT      H28    1 C28 
CONECT      HN4    1 N4  
CONECT      H26    1 C26 
CONECT      HN5    1 N5  
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    RO1            103
HETNAM     RO1 (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-
HETNAM   2 RO1 (METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}
HETNAM   3 RO1 AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-
HETNAM   4 RO1 CARBOXAMIDE
FORMUL      RO1    C37 H53 N5 O7 S1

RESIDUE   RO2     55
CONECT      C1     3 C3   C5   H1  
CONECT      C3     3 C1   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C2   H4  
CONECT      C2     3 C4   C6   C7  
CONECT      C6     3 C2   C5   H6  
CONECT      C5     3 C1   C6   H5  
CONECT      C7     3 C2   N1   N2  
CONECT      N1     3 C7   C8   HN1 
CONECT      C8     3 N1   C9   C13 
CONECT      C9     3 C8   N2   C10 
CONECT      N2     2 C7   C9  
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  N3   N4  
CONECT      N3     2 C14  C15 
CONECT      C15    3 N3   C16  N7  
CONECT      C16    3 C15  N4   C17 
CONECT      N4     3 C14  C16  HN4 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  N7   N5  
CONECT      N7     2 C15  C19 
CONECT      N5     3 C19  C21  C24 
CONECT      C21    4 N5   C22 1H21 2H21 
CONECT      C22    4 C21  N6  1H22 2H22 
CONECT      N6     3 C22  C23  C25 
CONECT      C23    4 N6   C24 1H23 2H23 
CONECT      C24    4 N5   C23 1H24 2H24 
CONECT      C25    4 N6  1H25 2H25 3H25 
CONECT      H1     1 C1  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN1    1 N1  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      HN4    1 N4  
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
END
HET    RO2             55
HETSYN     RO2 META-OH(N) HOECHST
HETNAM     RO2 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]
HETNAM   2 RO2 PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL
FORMUL      RO2    C24 H23 N7 O1

RESIDUE   RO4     63
CONECT      O1     1 C8  
CONECT      O3     1 C11 
CONECT      O4     1 C13 
CONECT      O29    1 C28 
CONECT      O30    2 C28  C31 
CONECT      O2     2 N6   HO2 
CONECT      N6     3 O2   C8   HN6 
CONECT      N7     3 C13  C14  HN7 
CONECT      N5     3 C11  C12  HN5 
CONECT      C8     3 O1   N6   C9  
CONECT      C11    3 O3   N5   C10 
CONECT      C13    3 O4   N7   C12 
CONECT      C28    3 O29  O30  C14 
CONECT      C10    4 C11  C9   C15  H10 
CONECT      C12    4 N5   C13  C19  H12 
CONECT      C14    4 N7   C28  C27  H14 
CONECT      C16    4 C15  C17  C18  H16 
CONECT      C20    4 C19  C21  C22  H20 
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C31    4 O30  C32 1H31 2H31 
CONECT      C15    4 C10  C16 1H15 2H15 
CONECT      C19    4 C12  C20 1H19 2H19 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      C27    4 C14 1H27 2H27 3H27 
CONECT      HO2    1 O2  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
CONECT      HN5    1 N5  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    RO4             63
HETNAM     RO4 [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-
HETNAM   2 RO4 LEUCINYL]-ALANINE ETHYL ESTER
FORMUL      RO4    C19 H35 N3 O6

RESIDUE   ROB     24
CONECT      C1'    4 C2'  O1' 1H1' 2H1' 
CONECT      O1'    2 C1'  C4' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2' 'HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 O1'  C3'  C5'  H4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  P'  
CONECT      P'     4 O5' O1P' O2P' O3P' 
CONECT     O1P'    1 P'  
CONECT     O2P'    2 P'  2HOP 
CONECT     O3P'    2 P'  3HOP 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     'HO2    1 O2' 
CONECT      H3'    1 C3' 
CONECT     'HO3    1 O3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     2HOP    1O2P' 
CONECT     3HOP    1O3P' 
END
HET    ROB             24
HETNAM     ROB 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
FORMUL      ROB    C5 H11 O7 P1

RESIDUE   ROC     99
CONECT      O1     1 C1  
CONECT      C1     3 O1   C2   N2  
CONECT      N1     2 C2   C10 
CONECT      C2     3 C1   N1   C3  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9R 1H8  
CONECT      C9R    3 C8   C10 1H9  
CONECT      C10    3 N1   C5   C9R 
CONECT      N2     3 C1   C11 1HN2 
CONECT      C11    4 N2   C12  C13 1H11 
CONECT      C12    3 C11  O2   N4  
CONECT      O2     1 C12 
CONECT      C13    4 C11  C14 1H13 2H13 
CONECT      C14    3 C13  O3   N3  
CONECT      O3     1 C14 
CONECT      N3     3 C14 1HN3 2HN3 
CONECT      C15    4 O4   C16  C24 1H15 
CONECT      O4     2 C15 1HO4 
CONECT      C16    4 C15  N4   C17 1H16 
CONECT      N4     3 C12  C16 1HN4 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  C20 
CONECT      C19    3 C18  C21 1H19 
CONECT      C20    3 C18  C22 1H20 
CONECT      C21    3 C19  C23 1H21 
CONECT      C22    3 C20  C23 1H22 
CONECT      C23    3 C21  C22 1H23 
CONECT      N5     3 C24  C25  C34 
CONECT      C24    4 C15  N5  1H24 2H24 
CONECT      C25    4 N5   C26  C27 1H25 
CONECT      C26    3 C25  O5   N6  
CONECT      O5     1 C26 
CONECT      C27    4 C25  C28 1H27 2H27 
CONECT      C28    4 C27  C29  C33 1H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C28  C32  C34 1H33 
CONECT      C34    4 N5   C33 1H34 2H34 
CONECT      N6     3 C26  C35 1HN6 
CONECT      C35    4 N6   C36  C37  C38 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C37    4 C35 1H37 2H37 3H37 
CONECT      C38    4 C35 1H38 2H38 3H38 
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9R 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1HN2    1 N2  
CONECT     1H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H20    1 C20 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H21    1 C21 
CONECT     1H19    1 C19 
CONECT     1H15    1 C15 
CONECT     1HO4    1 O4  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1HN6    1 N6  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
END
HET    ROC             99
HETSYN     ROC SAQUINAVIR
HETNAM     ROC CIS-N-TERT-BUTYL-DECAHYDRO-2-[2(R)-HYDROXY-4-PHENYL-
HETNAM   2 ROC 3(S)-[[N-2-QUINOLYLCARBONYL-L-ASPARAGINYL]AMINO]BUTYL]
HETNAM   3 ROC -(4AS)-ISOQUINOLINE-3(S)-CARBOXAMIDE
FORMUL      ROC    C38 H50 N6 O5

RESIDUE   ROF     40
CONECT      O24    1 C8  
CONECT      C23    4 C22  C21 1H23 2H23 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 C23  C22  C20  H21 
CONECT      C8     3 O24  C9   N7  
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  O15  C13 
CONECT      O15    2 C12  C16 
CONECT      C16    4 O15  F18  F17  H16 
CONECT      F18    1 C16 
CONECT      F17    1 C16 
CONECT      C13    3 C12  C14  O19 
CONECT      O19    2 C13  C20 
CONECT      C20    4 C21  O19 1H20 2H20 
CONECT      C14    3 C9   C13  H14 
CONECT      N7     3 C8   C6   HN7 
CONECT      C6     3 N7   C1   C5  
CONECT      C5     3 C6   C4  CL26 
CONECT     CL26    1 C5  
CONECT      C4     3 C5   N3   H4  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   C1   H2  
CONECT      C1     3 C6   C2  CL25 
CONECT     CL25    1 C1  
CONECT      H16    1 C16 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      HN7    1 N7  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
END
HET    ROF             40
HETSYN     ROF ROFLUMILAST
HETNAM     ROF 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-
HETNAM   2 ROF (DIFLUOROMETHOXY)BENZAMIDE
FORMUL      ROF    C17 H14 N2 O3 CL2 F2

RESIDUE   ROI     26
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     3 C2   C4   HN3 
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   O9  
CONECT      C7     4 C6   C16  C15  N8  
CONECT      C16    4 C7  1H16 2H16 3H16 
CONECT      C15    4 C7  1H15 2H15 3H15 
CONECT      N8     3 C7   C8A  HN8 
CONECT      C8A    3 N1   C4A  N8  
CONECT      O9     2 C6   HO9 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      HN8    1 N8  
CONECT      HO9    1 O9  
END
HET    ROI             26
HETNAM     ROI 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN
FORMUL      ROI    C8 H11 N5 O2

RESIDUE   ROL     41
CONECT      C5     3 C6   C10  C3  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8   O3  
CONECT      C8     3 C7   C9   O2  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C5   C9  1H10 
CONECT      C3     4 C5   C2   C4  1H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     3 C2   O1   N1  
CONECT      O1     1 C1  
CONECT      N1     3 C1   H1   C4  
CONECT      C4     4 C3   N1  1H4  2H4  
CONECT      O3     2 C7   C11 
CONECT      C11    4 O3   C15  C12 1H11 
CONECT      C15    4 C11  C14 1H15 2H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      O2     2 C8   C16 
CONECT      C16    4 O2  1H16 2H16 3H16 
CONECT      H1     1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H10    1 C10 
CONECT     1H9     1 C9  
CONECT     1H6     1 C6  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H11    1 C11 
END
HET    ROL             41
HETSYN     ROL (4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-
HETSYN   2 ROL PYRROLIDINONE
HETNAM     ROL ROLIPRAM
FORMUL      ROL    C16 H21 N1 O3

RESIDUE   ROM    105
CONECT      C1'    4 C2'  O5'  O9   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'  O5' C6'B C6'A 
CONECT      O5'    2 C1'  C5' 
CONECT      O2'    2 C2' 2H2' 
CONECT      O3'    2 C3' 2H3' 
CONECT      N4'    3 C4' C4'B C4'A 
CONECT     C6'B    4 C5' 1H6B 3H6B 2H6B 
CONECT      O9     2 C1'  C9  
CONECT     C6'A    4 C5' 1H6A 3H6A 2H6A 
CONECT     C4'B    4 N4' 1H4B 3H4B 2H4B 
CONECT     C4'A    4 N4' 1H4A 3H4A 2H4A 
CONECT      C'8    3 C'7  C'9  H'8 
CONECT      C'7    3 C'8  C'6  O'7 
CONECT      C'6    3 C'7  C'5  H'6 
CONECT      C'5    3 C'6 C'10  O'4 
CONECT     C'10    3 C'5  C'9  N'1 
CONECT      C'9    3 C'8 C'10 C'12 
CONECT      O'7    2 C'7 C'7A 
CONECT     C'12    3 C'9  O13 O'12 
CONECT      O'4    2 C'5  C'3 
CONECT      C'3    3 O'4  C'2 C'11 
CONECT      C'2    3 C'3  N'1  O'2 
CONECT      N'1    3C'10  C'2  H'1 
CONECT     C'11    3 C'3 1H3A 2H3A 
CONECT      O'2    1 C'2 
CONECT      O13    2C'12  C13 
CONECT     C'7A    4 O'7 1H7A 3H7A 2H7A 
CONECT     O'12    1C'12 
CONECT      C3     3 C2   C4   H3  
CONECT      C2     3 C3   C7   C1  
CONECT      C7     3 C2   C6   C8  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C3   C5   C13 
CONECT      C1     3 C2   C12  C9  
CONECT      C12    3 C1   C11  H12 
CONECT      C9     4 O9   C1   C8   C10 
CONECT      C8     4 C7   C9   O25  H8  
CONECT      C13    4 O13  C4   C14  H13 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C12  C10  H11 
CONECT      C14    4 C13  O15 2H14 1H14 
CONECT      O15    2 C14  C16 
CONECT      C16    3 O15  C17  O16 
CONECT      C17    4 C16  C18 2H17 1H17 
CONECT      C18    4 C17  C19  N18  H18 
CONECT      C20    3 C21  C19  H20 
CONECT      C21    3 C20  C22 CL21 
CONECT      C22    3 C21  C23  O25 
CONECT      C23    3 C22  C24  O23 
CONECT      C24    3 C23  C19  H24 
CONECT      C19    3 C18  C20  C24 
CONECT      O25    2 C8   C22 
CONECT      N18    4 C18 3H18 2H18 4H18 
CONECT      O23    2 C23 2H23 
CONECT     CL21    1 C21 
CONECT      O16    1 C16 
CONECT     2H2'    1 O2' 
CONECT     2H3'    1 O3' 
CONECT      H'1    1 N'1 
CONECT     3H18    1 N18 
CONECT     2H18    1 N18 
CONECT     2H23    1 O23 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H6B    1C6'B 
CONECT     3H6B    1C6'B 
CONECT     2H6B    1C6'B 
CONECT     1H6A    1C6'A 
CONECT     3H6A    1C6'A 
CONECT     2H6A    1C6'A 
CONECT     1H4B    1C4'B 
CONECT     3H4B    1C4'B 
CONECT     2H4B    1C4'B 
CONECT     1H4A    1C4'A 
CONECT     3H4A    1C4'A 
CONECT     2H4A    1C4'A 
CONECT      H'8    1 C'8 
CONECT      H'6    1 C'6 
CONECT     1H3A    1C'11 
CONECT     2H3A    1C'11 
CONECT     1H7A    1C'7A 
CONECT     3H7A    1C'7A 
CONECT     2H7A    1C'7A 
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H12    1 C12 
CONECT      H8     1 C8  
CONECT      H13    1 C13 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT     2H17    1 C17 
CONECT     1H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H24    1 C24 
CONECT     4H18    1 N18 
END
HET    ROM            105
HETNAM     ROM C-1027 AROMATIZED CHROMOPHORE
FORMUL      ROM    C43 H45 N3 O13 CL1 1+

RESIDUE   RON     19
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      C      3 CA   O    OXT 
CONECT      CD     4 CG  1HD  2HD  3HD  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HXT    1 OXT 
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
END
HET    RON             19
HETNAM     RON NORVALINE
FORMUL      RON    C5 H11 N1 O2

RESIDUE   ROP     12
CONECT      CA     4 CB  1HCA 2HCA 3HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     3 CB   OD1  ND2 
CONECT      OD1    1 CG  
CONECT      ND2    3 CG  1HND 2HND 
CONECT     1HCA    1 CA  
CONECT     2HCA    1 CA  
CONECT     3HCA    1 CA  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HND    1 ND2 
CONECT     2HND    1 ND2 
END
HET    ROP             12
HETNAM     ROP PROPIONAMIDE
FORMUL      ROP    C3 H7 N1 O1

RESIDUE   ROS     49
CONECT      C1     3 C2   C13  N1  
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   C7   N2  
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  H19 
CONECT      N1     3 C1   C20  C21 
CONECT      C20    4 N1  1H20 2H20 3H20 
CONECT      C21    4 N1  1H21 2H21 3H21 
CONECT      N2     3 C6   C22  C23 
CONECT      C22    4 N2  1H22 2H22 3H22 
CONECT      C23    4 N2  1H23 2H23 3H23 
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      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    ROS             49
HETSYN     ROS (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-
HETSYN   2 ROS AMMONIUM
HETNAM     ROS N,N'-TETRAMETHYL-ROSAMINE
FORMUL      ROS    C23 H23 N2 O1 1+

RESIDUE   ROX    134
CONECT      C10    4 C11  C9   C34  H10 
CONECT      C11    4 C10  C12  O11  H11 
CONECT      C12    4 C11  C13  C35  O12 
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  1H7  2H7  
CONECT      C8     4 C7   C9   C33  H8  
CONECT      C9     3 C10  C8   N2  
CONECT      N2     2 C9   O13 
CONECT      C1     3 O2   C2   O1  
CONECT      O1     1 C1  
CONECT      O3     2 C3   C14 
CONECT      O7     2 C5   C22 
CONECT      C34    4 C10 1H34 2H34 3H34 
CONECT      C33    4 C8  1H33 2H33 3H33 
CONECT      C35    4 C12 1H35 2H35 3H35 
CONECT      O11    2 C11 HO11 
CONECT      O12    2 C12 HO12 
CONECT      C36    4 C13  C37 1H36 2H36 
CONECT      C30    4 C2  1H30 2H30 3H30 
CONECT      C32    4 C6  1H32 2H32 3H32 
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 1H25 2H25 
CONECT      C26    4 C25  O9   C27  H26 
CONECT      O9     2 C22  C26 
CONECT      N1     3 C24  C28  C29 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      O8     2 C23  HO8 
CONECT      C28    4 N1  1H28 2H28 3H28 
CONECT      C14    4 O3   C15  O4   H14 
CONECT      C15    4 C14  C16 1H15 2H15 
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  1H20 2H20 3H20 
CONECT      C29    4 N1  1H29 2H29 3H29 
CONECT      C21    4 C18 1H21 2H21 3H21 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      C31    4 C4  1H31 2H31 3H31 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C38    4 O13  O14 1H38 2H38 
CONECT      C39    4 C40  O14 1H39 2H39 
CONECT      C40    4 C39  O15 1H40 2H40 
CONECT      C41    4 O15 1H41 2H41 3H41 
CONECT      O13    2 N2   C38 
CONECT      O14    2 C38  C39 
CONECT      O15    2 C40  C41 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      HO6    1 O6  
CONECT      HO8    1 O8  
CONECT     HO10    1 O10 
CONECT     HO11    1 O11 
CONECT     HO12    1 O12 
END
HET    ROX            134
HETNAM     ROX ROXITHROMYCIN
FORMUL      ROX    C41 H76 N2 O15

RESIDUE   RP1     34
CONECT      P      4 S1P  O2P  O5*  O3* 
CONECT      S1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
END
HET    RP1             34
HETSYN     RP1 RP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
HETNAM     RP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-
HETNAM   2 RP1 D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL
FORMUL      RP1    C10 H12 N5 O5 P1 S1

RESIDUE   RP4     43
CONECT      O3     1 C2  
CONECT      C2     3 O3   O1   C4  
CONECT      O1     2 C2   H1  
CONECT      C4     4 C2   O5   C12  C6  
CONECT      O5     2 C4   H5  
CONECT      C12    4 C4   C10 1H12 2H12 
CONECT      C10    4 C12  O11  C8   H10 
CONECT      O11    2 C10  H11 
CONECT      C8     4 C10  O9   C7   H8  
CONECT      O9     2 C8   H9  
CONECT      C7     3 C8   C6   C13 
CONECT      C6     3 C4   C7   H6  
CONECT      C13    3 C7   C25  C14 
CONECT      C25    3 C13  C24  H25 
CONECT      C24    3 C25  C23  H24 
CONECT      C23    3 C24  C15  H23 
CONECT      C15    3 C23  C14  S16 
CONECT      C14    3 C13  C15  H14 
CONECT      S16    2 C15  C17 
CONECT      C17    3 S16  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      H1     1 O1  
CONECT      H5     1 O5  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      H11    1 O11 
CONECT      H8     1 C8  
CONECT      H9     1 O9  
CONECT      H25    1 C25 
CONECT      H14    1 C14 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
END
HET    RP4             43
HETNAM     RP4 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]
HETNAM   2 RP4 CYCLOHEX-2-ENE-1-CARBOXYLIC ACID
FORMUL      RP4    C19 H18 O5 S1

RESIDUE   RP5     25
CONECT      C1'    4 O1'  C2'  O1   H1' 
CONECT      O1'    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 O1'  C3'  C5'  H4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  P'  
CONECT      P'     4 O5' O1P' O2P' O3P' 
CONECT     O1P'    1 P'  
CONECT     O2P'    2 P'   HO' 
CONECT     O3P'    2 P'   HOA 
CONECT      O1     2 C1'  H1  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H1     1 O1  
CONECT      H4'    1 C4' 
CONECT      HA     1 O2' 
CONECT      H3'    1 C3' 
CONECT      HB     1 O3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      HO'    1O2P' 
CONECT      HOA    1O3P' 
END
HET    RP5             25
HETSYN     RP5 [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]
HETSYN   2 RP5 METHYL DIHYDROGEN PHOSPHATE
HETNAM     RP5 RIBOSE-5-PHOSPHATE, PYRANOSE FORM
FORMUL      RP5    C5 H11 O8 P1

RESIDUE   RPA    119
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' 1H6' 2H6' 
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      C1     4 O1'  C2   CM1  CM2 
CONECT      CM1    4 C1  1HM1 2HM1 3HM1 
CONECT      CM2    4 C1  1HM2 2HM2 3HM2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   CM3 
CONECT      CM3    4 C5  1HM3 2HM3 3HM3 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  CM4 
CONECT      CM4    4 C9  1HM4 2HM4 3HM4 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  CM5 
CONECT      CM5    4 C13 1HM5 2HM5 3HM5 
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  CM6 
CONECT      CM6    4 C18 1OM6 2HM6 3HM6 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  CM7 
CONECT      CM7    4 C22 1HM7 2HM7 3HM7 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  CM8 
CONECT      CM8    4 C26 1HM8 2HM8 3HM8 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  CM9  CM0 
CONECT      CM9    4 C30 1HM9 2HM9 3HM9 
CONECT      CM0    4 C30 1HM0 2HM0 3HM0 
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO6    1 O6' 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1OM6    2 CM6 1HM6 
CONECT     1HM6    11OM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     3HM7    1 CM7 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1HM8    1 CM8 
CONECT     2HM8    1 CM8 
CONECT     3HM8    1 CM8 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1HM9    1 CM9 
CONECT     2HM9    1 CM9 
CONECT     3HM9    1 CM9 
CONECT     1HM0    1 CM0 
CONECT     2HM0    1 CM0 
CONECT     3HM0    1 CM0 
END
HET    RPA            119
HETNAM     RPA RHODOPINAL GLUCOSIDE
FORMUL      RPA    C46 H66 O7

RESIDUE   RPD     52
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O3P    2 P   HO3P 
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C4  
CONECT      N1     3 C1*  C2   HN1 
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   C5A 
CONECT      C4     3 C1*  N3   O4  
CONECT      O4     1 C4  
CONECT      C5A    4 N3   C6A 1H5  2H5  
CONECT      C6A    4 C5A  C7A 1H6  2H6  
CONECT      C7A    4 C6A  C8A 1H7  2H7  
CONECT      C8A    4 C7A  C9A N10A 1H8  
CONECT      C9A    3 C8A O91A O92A 
CONECT     O91A    2 C9A  H91 
CONECT     O92A    1 C9A 
CONECT     N10A    3 C8A O10A C11A 
CONECT     O10A    2N10A  H10 
CONECT     C11A    4N10A O11A 1H11 2H11 
CONECT     O11A    2C11A  H11 
CONECT     HO2P    1 O2P 
CONECT     HO3P    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4     1 C4* 
CONECT      H3     1 C3* 
CONECT      H2     1 C2* 
CONECT     HO2*    1 O2* 
CONECT     HO3*    1 O3* 
CONECT      HN1    1 N1  
CONECT     1H5     1 C5A 
CONECT     2H5     1 C5A 
CONECT     1H6     1 C6A 
CONECT     2H6     1 C6A 
CONECT     1H7     1 C7A 
CONECT     2H7     1 C7A 
CONECT     1H8     1 C8A 
CONECT      H91    1O91A 
CONECT      H10    1O10A 
CONECT     1H11    1C11A 
CONECT     2H11    1C11A 
CONECT      H11    1O11A 
END
HET    RPD             52
HETSYN     RPD [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-
HETSYN   2 RPD AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-
HETSYN   3 RPD 7-YLMETHYL] PHOSPHATE
HETNAM     RPD (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE
FORMUL      RPD    C13 H22 N3 O13 P1

RESIDUE   RPF     76
CONECT      C1     4 O1  1H1C 2H1C 3H1C 
CONECT      O1     2 C1   C2  
CONECT      C2     3 O1   C3   C5  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     4 C3   O2  1H4C 2H4C 
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  C36 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C9   C13  H14 
CONECT      C20    4 C21  N3   C24  H20 
CONECT      C21    4 C20  N2  1H21 2H21 
CONECT      N2     3 C21  C22  H2  
CONECT      C22    4 N2   C23 1H22 2H22 
CONECT      C23    3 C22  N3   O5  
CONECT      N3     3 C20  C23  C26 
CONECT      O5     1 C23 
CONECT      C24    4 C20  O6  1H24 2H24 
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 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 O2   C32 1H33 2H33 
CONECT      C34    4 C35  C36 1H34 2H34 
CONECT      C35    4 C34  N1  1H35 2H35 
CONECT      N1     3 C11  C35  H1  
CONECT      C36    4 C12  C34 1H36 2H36 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H5     1 C5  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H8     1 C8  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H14    1 C14 
CONECT      H1     1 N1  
CONECT      H13    1 C13 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H2     1 N2  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H25    1 C25 
CONECT      H30    1 C30 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
END
HET    RPF             76
HETNAM     RPF 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,
HETNAM   2 RPF ,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE
FORMUL      RPF    C31 H37 N3 O5

RESIDUE   RPH     27
CONECT      O2     1 C7  
CONECT      OH2    2 C13  HO2 
CONECT      N5     3 C8   C15  HN5 
CONECT      C7     3 O2   C8   H7  
CONECT      C8     4 N5   C7   C9   H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11  C15  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 OH2  C12  C14  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 N5   C10  C14  H15 
CONECT      HO2    1 OH2 
CONECT      HN5    1 N5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
END
HET    RPH             27
HETNAM     RPH 6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALDEHYDE
FORMUL      RPH    C9 H15 N1 O2

RESIDUE   RPL     52
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O3P    2 P   HO3P 
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C4  
CONECT      N1     3 C1*  C2   HN1 
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   C5A 
CONECT      C4     3 C1*  N3   O4  
CONECT      O4     1 C4  
CONECT      C5A    4 N3   C6A 1H5  2H5  
CONECT      C6A    4 C5A  C7A 1H6  2H6  
CONECT      C7A    4 C6A  C8A 1H7  2H7  
CONECT      C8A    4 C7A  C9A N10A 1H8  
CONECT      C9A    3 C8A O91A O92A 
CONECT     O91A    2 C9A  H91 
CONECT     O92A    1 C9A 
CONECT     N10A    3 C8A O10A C11A 
CONECT     O10A    2N10A  H10 
CONECT     C11A    4N10A O11A 1H11 2H11 
CONECT     O11A    2C11A  H11 
CONECT     HO2P    1 O2P 
CONECT     HO3P    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4     1 C4* 
CONECT      H3     1 C3* 
CONECT      H2     1 C2* 
CONECT     HO2*    1 O2* 
CONECT     HO3*    1 O3* 
CONECT      HN1    1 N1  
CONECT     1H5     1 C5A 
CONECT     2H5     1 C5A 
CONECT     1H6     1 C6A 
CONECT     2H6     1 C6A 
CONECT     1H7     1 C7A 
CONECT     2H7     1 C7A 
CONECT     1H8     1 C8A 
CONECT      H91    1O91A 
CONECT      H10    1O10A 
CONECT     1H11    1C11A 
CONECT     2H11    1C11A 
CONECT      H11    1O11A 
END
HET    RPL             52
HETSYN     RPL [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-
HETSYN   2 RPL AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-
HETSYN   3 RPL 7-YLMETHYL] PHOSPHATE
HETNAM     RPL (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE
FORMUL      RPL    C13 H22 N3 O13 P1

RESIDUE   RPN     23
CONECT      C1     4 C2   N5  1HC1 2HC1 
CONECT      C2     4 C1   O3   C4   HC2 
CONECT      O3     2 C2   H03 
CONECT      C4     3 C2   C8   C12 
CONECT      N5     2 C1   N6  
CONECT      N6     2 N5   N7  
CONECT      N7     1 N6  
CONECT      C8     3 C4   C9   HC8 
CONECT      C9     3 C8   C10  HC9 
CONECT      C10    3 C9   C11  N13 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C4   C11  H12 
CONECT      N13    3 C10  O14  O15 
CONECT      O14    1 N13 
CONECT      O15    1 N13 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H03    1 O3  
CONECT      HC2    1 C2  
END
HET    RPN             23
HETNAM     RPN (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL
FORMUL      RPN    C8 H8 N4 O3

RESIDUE   RPP     34
CONECT      I      1 C7  
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   C7  
CONECT      C6     3 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C7     4 I    C5   N8   H7  
CONECT      N8     3 C7   N9   HN8 
CONECT      N9     3 C4   N8   C1* 
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*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      O2*    2 C2* 2HO* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* 5HO* 
CONECT     5HO*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      HN8    1 N8  
CONECT      H7     1 C7  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    RPP             34
HETNAM     RPP 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]
HETNAM   2 RPP PYRIMIDIN-4-YLAMINE
FORMUL      RPP    C10 H14 N5 O4 I1

RESIDUE   RPR     64
CONECT      C1     3 C2   C6  1H1  
CONECT      C2     3 C1   C3   C11 
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5   C21 
CONECT      C7     3 C8   C12 1H7  
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C2   C10  C12 
CONECT      C12    3 C7   C11 1H12 
CONECT      C13    3 C8   N14  O33 
CONECT      N14    3 C13  C15 1H14 
CONECT      C15    4 N14  C16  C17 1H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C15  C18  C20 1H17 
CONECT      C18    3 C17  O19  O32 
CONECT      O19    2 C18  C34 
CONECT      C20    4 C17  C28 1H20 2H20 
CONECT      C21    4 C6   N22 1H21 2H21 
CONECT      N22    3 C21 1H22 2H22 
CONECT      C23    3 C24  C28 1H23 
CONECT      C24    3 C23  C25  C29 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C26  C28 1H27 
CONECT      C28    3 C20  C23  C27 
CONECT      C29    3 C24  N30  N31 
CONECT      N30    3 C29 1H30 2H30 
CONECT      N31    2 C29 1H31 
CONECT      O32    1 C18 
CONECT      O33    1 C13 
CONECT      C34    4 O19 1H34 2H34 3H34 
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H1     1 C1  
CONECT     1H12    1 C12 
CONECT     1H7     1 C7  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H14    1 N14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1H17    1 C17 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 C23 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     1H31    1 N31 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
END
HET    RPR             64
HETSYN     RPR RPR128515
HETNAM     RPR 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-
HETNAM   2 RPR CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER
FORMUL      RPR    C27 H30 N4 O3

RESIDUE   RPT    127
CONECT      C1     3 C9   O1   C2  
CONECT      C2     3 C1   N1   C3  
CONECT      C3     3 C2   C43  C4  
CONECT      C4     3 C3   O12  C10 
CONECT      C5     3 C10  C6   C11 
CONECT      C6     3 C5   O3   C7  
CONECT      C7     3 C6   C14  C8  
CONECT      C8     3 C7   O2   C9  
CONECT      C9     3 C1   C8   C10 
CONECT      C10    3 C4   C5   C9  
CONECT      C11    3 C5   C12  O4  
CONECT      C12    4 C11  O5   C13  O3  
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C7  1H14 2H14 3H14 
CONECT      C15    3 N1   O11  C16 
CONECT      C16    3 C15  C30  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    4 C19  C31  C21  H20 
CONECT      C21    4 C20  O10  C22  H21 
CONECT      C22    4 C21  C32  C23  H22 
CONECT      C23    4 C22  O9   C24  H23 
CONECT      C24    4 C23  C33  C25  H24 
CONECT      C25    4 C24  O7   C26  H25 
CONECT      C26    4 C25  C27  C34  H26 
CONECT      C27    4 C26  O6   C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  O5   H29 
CONECT      C30    4 C16 1H30 2H30 3H30 
CONECT      C31    4 C20 1H31 2H31 3H31 
CONECT      C32    4 C22 1H32 2H32 3H32 
CONECT      C33    4 C24 1H33 2H33 3H33 
CONECT      C34    4 C26 1H34 2H34 3H34 
CONECT      C35    3 O7   C36  O8  
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C37    4 O6  1H37 2H37 3H37 
CONECT      C38    4 N4   C45  C44  H38 
CONECT      C39    4 N4   C40 1H39 2H39 
CONECT      C40    4 C39  N3  1H40 2H40 
CONECT      C41    4 N3   C42 1H41 2H41 
CONECT      C42    4 C41  N4  1H42 2H42 
CONECT      C43    3 C3   N2   H43 
CONECT      C44    4 C38  C46 1H44 2H44 
CONECT      C45    4 C38  C47 1H45 2H45 
CONECT      C46    4 C44  C47 1H46 2H46 
CONECT      C47    4 C45  C46 1H47 2H47 
CONECT      N1     3 C2   C15  HN1 
CONECT      N2     2 C43  N3  
CONECT      N3     3 C40  C41  N2  
CONECT      N4     3 C38  C39  C42 
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C8   HO2 
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  HO9 
CONECT      O10    2 C21  H10 
CONECT      O11    1 C15 
CONECT      O12    2 C4   H12 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      HO2    1 O2  
CONECT      HO1    1 O1  
CONECT      HN1    1 N1  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H21    1 C21 
CONECT      H10    1 O10 
CONECT      H22    1 C22 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H23    1 C23 
CONECT      HO9    1 O9  
CONECT      H24    1 C24 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H25    1 C25 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H26    1 C26 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H43    1 C43 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H38    1 C38 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      H12    1 O12 
END
HET    RPT            127
HETSYN     RPT (2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4-
HETSYN   2 RPT CYCLOPENTYLPIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19-
HETSYN   3 RPT PENTAHYDROXY-23-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL
HETSYN   4 RPT -1,11-DIOXO-1,2-DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13]
HETSYN   5 RPT TRIENOIMINO)NAPHTHO[2,1-B]FURAN-21-YL ACETATE; 3-(((4-
HETSYN   6 RPT CYCLOPENTYL-1-PIPERAZINYL)IMINO)METHYL)RIFAMYCIN
HETNAM     RPT RIFAPENTINE
FORMUL      RPT    C47 H64 N4 O12

RESIDUE   RPX    143
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   C34 
CONECT      O2     1 C1  
CONECT      C2     4 C1   C3   N7   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C2   C6   C8  
CONECT      C8     3 N7   C9   O3  
CONECT      O3     1 C8  
CONECT      C9     3 C8   C10  O4  
CONECT      O4     1 C9  
CONECT      C10    4 C9   O5   O6   C11 
CONECT      O5     2 C10  C14 
CONECT      O6     2 C10  HO6 
CONECT      C11    4 C10  C12  C43  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 O5   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  O7   H16 
CONECT      O7     2 C16  C50 
CONECT      C17    3 C16  C18  C44 
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 C21  C23  H22 
CONECT      C23    4 C22  C24  C45  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C46  H25 
CONECT      C26    3 C25  C27  O8  
CONECT      O8     1 C26 
CONECT      C27    4 C26  C28  O9   H27 
CONECT      O9     2 C27  C51 
CONECT      C28    4 C27  C29  O10  H28 
CONECT      O10    2 C28  HO1 
CONECT      C29    4 C28  C30  C47  H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32  C48  H31 
CONECT      C32    3 C31  C33  O11 
CONECT      O11    1 C32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 O1   C33  C35  H34 
CONECT      C35    4 C34  C36  C49  H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    3 C36  C38  C42 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C40  O12 
CONECT      O12    2 C39  C52 
CONECT      C40    3 C39  C41  O13 
CONECT      O13    2 C40  HO3 
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C37  C41  H42 
CONECT      C43    4 C11 1H43 2H43 3H43 
CONECT      C44    4 C17 1H44 2H44 3H44 
CONECT      C45    4 C23 1H45 2H45 3H45 
CONECT      C46    4 C25 1H46 2H46 3H46 
CONECT      C47    4 C29 1H47 2H47 3H47 
CONECT      C48    4 C31 1H48 2H48 3H48 
CONECT      C49    4 C35 1H49 2H49 3H49 
CONECT      C50    4 O7   C53 1H50 2H50 
CONECT      C51    4 O9  1H51 2H51 3H51 
CONECT      C52    4 O12 1H52 2H52 3H52 
CONECT      C53    4 C50 1H53 2H53 3H53 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    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 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H38    1 C38 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT      HO6    1 O6  
CONECT      HO1    1 O10 
CONECT      HO3    1 O13 
END
HET    RPX            143
HETSYN     RPX RAPX
HETNAM     RPX C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG
FORMUL      RPX    C52 H77 N1 O13

RESIDUE   RQ3     48
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  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      O7     2 C4   C8  
CONECT      C8     3 O7   C9   C12 
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C13  C14 
CONECT      C12    3 C8   C13 1H12 
CONECT      C13    3 C11  C12 1H13 
CONECT      C14    4 C11  C15 1H14 2H14 
CONECT      C15    3 C14  O16  N17 
CONECT      O16    1 C15 
CONECT      N17    3 C15  C18 1H17 
CONECT      C18    3 N17  C19  C22 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C19  C21  C24 
CONECT      C21    3 C20  C23 1H21 
CONECT      C22    3 C18  C23 1H22 
CONECT      C23    3 C21  C22  C25 
CONECT      C24    4 C20 1H24 2H24 3H24 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     1H19    1 C19 
CONECT     1H17    1 N17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     1H12    1 C12 
CONECT     1H10    1 C10 
CONECT     1H9     1 C9  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO2    1 O2  
END
HET    RQ3             48
HETNAM     RQ3 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-
HETNAM   2 RQ3 2-METHYLPROPIONIC ACID
FORMUL      RQ3    C20 H23 N1 O4

RESIDUE   RR1     56
CONECT      O89    2 S85  H89 
CONECT      O90    1 S85 
CONECT      O92    1 S85 
CONECT      S85    4 O89  O90  O92  C10 
CONECT      C10    3 S85  C11  C4  
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C4   H14 
CONECT      C4     3 C10  C14  N1  
CONECT      C5     3 C3   C6   O28 
CONECT      C3     3 C5   C9   N2  
CONECT      C9     3 C3   C8   S35 
CONECT      C8     3 C9   C7   HC8 
CONECT      C7     3 C8   C6   C18 
CONECT      C6     3 C5   C7   C15 
CONECT      C15    3 C6   C16  N19 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  S36 
CONECT      C18    3 C7   C17  H18 
CONECT      O28    2 C5   H28 
CONECT      O37    2 S36  H37 
CONECT      O38    1 S36 
CONECT      O41    1 S36 
CONECT      S36    4 C17  O37  O38  O41 
CONECT      O39    2 S35  H39 
CONECT      O40    1 S35 
CONECT      O42    1 S35 
CONECT      S35    4 C9   O39  O40  O42 
CONECT      N1     2 C4   N2  
CONECT      N2     2 C3   N1  
CONECT      N19    3 C15  C20  H19 
CONECT      C20    3 N19  N21  N25 
CONECT      N21    2 C20  C22 
CONECT      C22    3 N21  N23  NL2 
CONECT      N23    2 C22  C24 
CONECT      C24    3 N23  N25  NL1 
CONECT      N25    2 C20  C24 
CONECT      NL1    3 C24 1HL1 2HL1 
CONECT      NL2    3 C22 1HL2 2HL2 
CONECT      HC8    1 C8  
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      H28    1 O28 
CONECT      H37    1 O37 
CONECT      H39    1 O39 
CONECT      H89    1 O89 
CONECT     1HL1    1 NL1 
CONECT     2HL1    1 NL1 
CONECT     1HL2    1 NL2 
CONECT     2HL2    1 NL2 
CONECT      H19    1 N19 
END
HET    RR1             56
HETSYN     RR1 REACTIVE RED 1 DYE
HETNAM     RR1 5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-
HETNAM   2 RR1 (2-SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID
FORMUL      RR1    C19 H16 N8 O10 S3

RESIDUE   RR6     97
CONECT      C60    3 C61  C54  O79 
CONECT      C61    3 C60  C62  H61 
CONECT      C62    3 C61  C63  H62 
CONECT      C63    3 C62  C64  S81 
CONECT      C64    3 C63  C54  H64 
CONECT      C54    3 C60  C64  N52 
CONECT      O79    2 C60  H79 
CONECT      O82    1 S81 
CONECT      O83    2 S81  H83 
CONECT      O84    1 S81 
CONECT      S81    4 C63  O82  O83  O84 
CONECT      C55    3 C53  C56  O78 
CONECT      C53    3 C55  C59  N51 
CONECT      C59    3 C53  C58  S85 
CONECT      C58    3 C59  C57  H58 
CONECT      C57    3 C58  C56  C68 
CONECT      C56    3 C55  C57  C65 
CONECT      C65    3 C56  C66  H65 
CONECT      C66    3 C65  C67  H66 
CONECT      C67    3 C66  C68  N26 
CONECT      C68    3 C57  C67  S86 
CONECT      O78    2 C55  H78 
CONECT      O87    1 S86 
CONECT      O88    1 S86 
CONECT      O91    2 S86  H91 
CONECT      S86    4 C68  O87  O88  O91 
CONECT      O89    1 S85 
CONECT      O90    2 S85  H90 
CONECT      O92    1 S85 
CONECT      S85    4 C59  O89  O90  O92 
CONECT      N51    2 C53  N52 
CONECT      N52    2 C54  N51 
CONECT      C10    3 C11  C4   O29 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  S31 
CONECT      C14    3 C13  C4   H14 
CONECT      C4     3 C10  C14  N1  
CONECT      O29    2 C10  H29 
CONECT      O32    1 S31 
CONECT      O33    1 S31 
CONECT      O34    2 S31  H34 
CONECT      S31    4 C13  O32  O33  O34 
CONECT      C5     3 C3   C6   O28 
CONECT      C3     3 C5   C9   N2  
CONECT      C9     3 C3   C8   S35 
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   C18 
CONECT      C6     3 C5   C7   C15 
CONECT      C15    3 C6   C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  N19 
CONECT      C18    3 C7   C17  S36 
CONECT      O28    2 C5   H28 
CONECT      O37    2 S36  H37 
CONECT      O38    1 S36 
CONECT      O41    1 S36 
CONECT      S36    4 C18  O37  O38  O41 
CONECT      O39    2 S35  H39 
CONECT      O40    1 S35 
CONECT      O42    1 S35 
CONECT      S35    4 C9   O39  O40  O42 
CONECT      N1     2 C4   N2  
CONECT      N2     2 C3   N1  
CONECT      N19    3 C17  C20  H19 
CONECT      N26    3 C67  C22  H26 
CONECT      C20    3 N19  N21  N25 
CONECT      N21    2 C20  C22 
CONECT      C22    3 N26  N21  N23 
CONECT      N23    2 C22  C24 
CONECT      C24    3 N23  N25  H24 
CONECT      N25    2 C20  C24 
CONECT      H83    1 O83 
CONECT      H62    1 C62 
CONECT      H61    1 C61 
CONECT      H64    1 C64 
CONECT      H90    1 O90 
CONECT      H78    1 O78 
CONECT      H58    1 C58 
CONECT      H65    1 C65 
CONECT      H66    1 C66 
CONECT      H91    1 O91 
CONECT      H26    1 N26 
CONECT      H24    1 C24 
CONECT      H19    1 N19 
CONECT      H37    1 O37 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H28    1 O28 
CONECT      H8     1 C8  
CONECT      H39    1 O39 
CONECT      H29    1 O29 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H34    1 O34 
CONECT      H79    1 O79 
END
HET    RR6             97
HETSYN     RR6 AZO-DYE RR6 HAPTEN
HETNAM     RR6 3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-
HETNAM   2 RR6 PHENYLAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-
HETNAM   3 RR6 2-YLAMINO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-
HETNAM   4 RR6 1,8-DISULFONIC ACID
FORMUL      RR6    C35 H25 N9 O22 S6

RESIDUE   RRC     52
CONECT      OAP    2 CAQ  HAP 
CONECT      CAQ    4 OAP  CAR 1HAQ 2HAQ 
CONECT      CAR    4 CAQ  CAK  NAS  HAR 
CONECT      CAK    4 CAR  CAI 1HAK 2HAK 
CONECT      CAI    4 CAK 1HAI 2HAI 3HAI 
CONECT      NAS    3 CAR  CAT  HAS 
CONECT      CAT    3 NAS  NAU  NAL 
CONECT      NAU    2 CAT  CAV 
CONECT      CAV    3 NAU  NAW  CAN 
CONECT      NAW    3 CAV  CAZ  CAX 
CONECT      CAZ    4 NAW  CAY  CBA  HAZ 
CONECT      CAY    4 CAZ 1HAY 2HAY 3HAY 
CONECT      CBA    4 CAZ 1HBA 2HBA 3HBA 
CONECT      CAX    3 NAW  NAO  HAX 
CONECT      CAN    3 CAV  NAO  CAM 
CONECT      NAO    2 CAX  CAN 
CONECT      NAL    2 CAT  CAM 
CONECT      CAM    3 CAN  NAL  NAJ 
CONECT      NAJ    3 CAM  CAD  HAJ 
CONECT      CAD    4 NAJ  CAE 1HAD 2HAD 
CONECT      CAE    3 CAD  CAG  CAB 
CONECT      CAG    3 CAE  CAH  HAG 
CONECT      CAH    3 CAG  CAF  HAH 
CONECT      CAF    3 CAH  CAC  HAF 
CONECT      CAC    3 CAF  CAB  HAC 
CONECT      CAB    3 CAE  CAC  HAB 
CONECT      HAP    1 OAP 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT      HAR    1 CAR 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT      HAS    1 NAS 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     3HAI    1 CAI 
CONECT      HAZ    1 CAZ 
CONECT      HAX    1 CAX 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     3HAY    1 CAY 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     3HBA    1 CBA 
CONECT      HAJ    1 NAJ 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAG    1 CAG 
CONECT      HAB    1 CAB 
CONECT      HAH    1 CAH 
CONECT      HAF    1 CAF 
CONECT      HAC    1 CAC 
END
HET    RRC             52
HETNAM     RRC R-ROSCOVITINE
FORMUL      RRC    C19 H26 N6 O1

RESIDUE   RRP     49
CONECT      N29    2 H29  C28 
CONECT      C28    3 N29  N30  C27 
CONECT      N30    3 C28 1H30 2H30 
CONECT      C27    3 C28  C26  C25 
CONECT      C26    3 C27  H26  C24 
CONECT      C24    3 C26  C22  C21 
CONECT      C22    3 C24  H22  C23 
CONECT      C23    3 C22  H23  C25 
CONECT      C25    3 C27  C23  H25 
CONECT      C21    4 C24 1H21 2H21  N2  
CONECT      N2     3 C21  C8   C2  
CONECT      C8     3 N2   O1   C4  
CONECT      O1     1 C8  
CONECT      C4     4 C8  1H4  2H4   N1  
CONECT      N1     3 C4   C7   S4  
CONECT      C7     4 N1  1H7  2H7   C2  
CONECT      C2     4 N2   C7  1H2  2H2  
CONECT      S4     4 N1   O8   O9   C1  
CONECT      O8     1 S4  
CONECT      O9     1 S4  
CONECT      C1     3 S4   C3   S2  
CONECT      C3     3 C1   H3   C6  
CONECT      C6     3 C3   C5   C11 
CONECT      C5     3 C6   S2   C10 
CONECT      S2     2 C1   C5  
CONECT      C10    3 C5   H10  C14 
CONECT      C14    3 C10 CL    C15 
CONECT     CL      1 C14 
CONECT      C15    3 C14  H15  C11 
CONECT      C11    3 C6   C15  H11 
CONECT      H29    1 N29 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT      H26    1 C26 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H10    1 C10 
CONECT      H15    1 C15 
CONECT      H11    1 C11 
END
HET    RRP             49
HETNAM     RRP 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-
HETNAM   2 RRP OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
FORMUL      RRP    C20 H19 N4 O3 CL1 S2

RESIDUE   RRR     45
CONECT      N10    3 H10  C4   C11 
CONECT      C4     3 N10  C5   C3  
CONECT      C5     3 C4   C6   C12 
CONECT      C6     3 C5   H6   N1  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   H2   C3  
CONECT      C3     3 C4   C2   H3  
CONECT      C12    3 C5   H12  C11 
CONECT      C11    3 N10  C12  C13 
CONECT      C13    4 C11 1H13 2H13  N14 
CONECT      N14    3 C13  C17  C21 
CONECT      C17    3 N14  O44  C18 
CONECT      O44    1 C17 
CONECT      C18    4 C17 1H18 2H18  N19 
CONECT      N19    3 C18  C20  S28 
CONECT      C20    4 N19 1H20 2H20  C21 
CONECT      C21    4 N14  C20 1H21 2H21 
CONECT      S28    4 N19  O37  O45  C29 
CONECT      O37    1 S28 
CONECT      O45    1 S28 
CONECT      C29    3 S28  H29  C30 
CONECT      C30    3 C29  H30  C31 
CONECT      C31    3 C30  C35  S32 
CONECT      C35    3 C31  H35  C34 
CONECT      C34    3 C35  H34  C33 
CONECT      C33    3 C34 CL36  S32 
CONECT     CL36    1 C33 
CONECT      S32    2 C31  C33 
CONECT      H10    1 N10 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
END
HET    RRR             45
HETNAM     RRR 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-
HETNAM   2 RRR PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
FORMUL      RRR    C18 H17 N4 O3 CL1 S2

RESIDUE   RRS     69
CONECT      C1     3 C2   N1   O2  
CONECT      O2     1 C1  
CONECT      N1     3 C1   O1   HN1 
CONECT      O1     2 N1   HO1 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C13  H3  
CONECT      C4     3 C3   N2   O3  
CONECT      O3     1 C4  
CONECT      N2     3 C4   C5   HN2 
CONECT      C5     4 N2   C6   C17  H5  
CONECT      C6     3 C5   N3   O4  
CONECT      O4     1 C6  
CONECT      N3     3 C6   C7   HN3 
CONECT      C7     4 N3   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N4  1H12 2H12 
CONECT      N4     3 C12  C19  C21 
CONECT      C13    4 C3   C14 1H13 2H13 
CONECT      C14    4 C13  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    4 C5   C18 1H17 2H17 
CONECT      C18    3 C17  C19  C20 
CONECT      C19    3 N4   C18  H19 
CONECT      C20    3 C18  C21  C22 
CONECT      C21    3 N4   C20  C23 
CONECT      C22    3 C20  C24  H22 
CONECT      C23    3 C21  C25  H23 
CONECT      C24    3 C22  C25  H24 
CONECT      C25    3 C23  C24  H25 
CONECT      HN1    1 N1  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
END
HET    RRS             69
HETNAM     RRS N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-
HETNAM   2 RRS TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-
HETNAM   3 RRS TETRAEN-10-YL)-SUCCINAMIDE
FORMUL      RRS    C25 H36 N4 O4

RESIDUE   RRT     32
CONECT      SG     2 CB2  HSG 
CONECT      CB2    4 SG   CA1 1HB2 2HB2 
CONECT      CA1    4 CB2  CB1  N    HA1 
CONECT      CB1    4 CA1  CG  1HB1 2HB1 
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      C1     3 O1   N    CA2 
CONECT      O1     1 C1  
CONECT      N      3 CA1  C1   H   
CONECT      CA2    4 C1   C2  1HA2 2HA2 
CONECT      C2     3 CA2  O2   O3  
CONECT      O2     2 C2   HO2 
CONECT      O3     1 C2  
xxCONECT      HO2    1 O2  
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT      H      1 N   
CONECT      HA1    1 CA1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HSG    1 SG  
END
HET    RRT             32
HETSYN     RRT 3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-
HETSYN   2 RRT OXOPROPANOIC ACID
HETNAM     RRT (R)-RETRO-THIORPHAN
FORMUL      RRT    C12 H15 N1 O3 S1

RESIDUE   RS1     48
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3  CL2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   O11 
CONECT      C6     3 C1   C5   H6  
CONECT      O11    2 C5   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 1H25 2H25 
CONECT      C26    4 C25  C29  C33  C40 
CONECT      C29    4 C26  C30 1H29 2H29 
CONECT      C30    4 C29  O31 1H30 2H30 
CONECT      O31    2 C30  C32 
CONECT      C32    4 O31  C33 1H32 2H32 
CONECT      C33    4 C26  C32 1H33 2H33 
CONECT      C40    3 C26  N41  O42 
CONECT      N41    3 C40  O43  HN  
CONECT      O42    1 C40 
CONECT      O43    2 N41  HO  
CONECT     CL2     1 C2  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      HN     1 N41 
CONECT      HO     1 O43 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
END
HET    RS1             48
HETNAM     RS1 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-
HETNAM   2 RS1 TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE
FORMUL      RS1    C19 H20 N1 O6 CL1 S1

RESIDUE   RS2     48
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   H6  
CONECT      O12    2 C5   C13 
CONECT      C13    3 O12  C14  C18 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  S23 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C13  C17  H18 
CONECT      S23    4 C16  C24  O25  O26 
CONECT      C24    4 S23  C27  C36  C40 
CONECT      O25    1 S23 
CONECT      O26    1 S23 
CONECT      C27    4 C24  C28 1H27 2H27 
CONECT      C28    3 C27  O31  N32 
CONECT      O31    1 C28 
CONECT      N32    3 C28  O33  HNW 
CONECT      O33    2 N32  HOX 
CONECT      C36    4 C24  C37 1H36 2H36 
CONECT      C37    4 C36  O38 1H37 2H37 
CONECT      O38    2 C37  C39 
CONECT      C39    4 O38  C40 1H39 2H39 
CONECT      C40    4 C24  C39 1H40 2H40 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      HNW    1 N32 
CONECT      HOX    1 O33 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
END
HET    RS2             48
HETNAM     RS2 N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-
HETNAM   2 RS2 PYRAN-4-YL]-ACETAMIDE
FORMUL      RS2    C19 H21 N1 O6 S1

RESIDUE   RS7     39
CONECT      C1     3 O19  O18  C2  
CONECT      O19    1 C1  
CONECT      O18    2 C1  HO18 
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
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    2 C9   C11 
CONECT      C11    2 C10  C12 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT     HO18    1 O18 
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    RS7             39
HETNAM     RS7 (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID
FORMUL      RS7    C17 H20 O2

RESIDUE   RSA     26
CONECT      C13    2 H13  C12 
CONECT      C12    2 C13  C11 
CONECT      C11    4 C12 1H11 2H11  N10 
CONECT      N10    3 C11  H10  C9  
CONECT      C9     4 N10  H9   C8   C1  
CONECT      C1     4 C9   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C8  
CONECT      C8     3 C9   C3   C7  
CONECT      C7     3 C8   H7   C6  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C7   C5   H6  
CONECT      H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 N10 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    RSA             26
HETNAM     RSA N-PROPARGYL-1(S)-AMINOINDAN
FORMUL      RSA    C12 H13 N1

RESIDUE   RSD    146
CONECT      O7     2 C7   C8  
CONECT      O1     2 H1   C1  
CONECT      O4     22H4   C4  
CONECT      O5     2 C2   C5  
CONECT      O2     2 C2   C9  
CONECT      O12    2 C12  C14 
CONECT      O9     2 C12  C40 
CONECT      O52    1 N10 
CONECT      O53    1 N10 
CONECT      O16    2 C16  C32 
CONECT      O24    1 C24 
CONECT      O22    1 C22 
CONECT      O28    2 H28  C28 
CONECT      O23    2 C23  C32 
CONECT      O35    2 C35  C41 
CONECT      O36    2 H36  C36 
CONECT      O33    22H33  C33 
CONECT      O50    2 C50  C51 
CONECT      O44    2 H44  C44 
CONECT      O47    22H47  C47 
CONECT      O45    2 C45  C48 
CONECT      O31    2 C31  C45 
CONECT      N10    3 O52  O53  C10 
CONECT      N39    42H39  C39  C42  C43 
CONECT      C1     4 O1   C3   C4   C7  
CONECT      C2     4 O5   O2   H2   C7  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      C4     4 O4   C1  1H4   C5  
CONECT      C5     4 O5   C4   H5   C6  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 O7   C1   C2   H7  
CONECT      C8     4 O7  1H8  2H8  3H8  
CONECT      C9     4 O2   H9   C10  C14 
CONECT      C10    4 N10  C9   C11  C13 
CONECT      C11    4 C10 2H11 1H11  C12 
CONECT      C12    4 O12  O9   C11  H12 
CONECT      C13    4 C10 1H13 2H13 3H13 
CONECT      C14    4 O12  C9   H14  C15 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    3 O16  C18  C19 
CONECT      C17    3 H17  C20  C21 
CONECT      C18    3 C16  C21  C22 
CONECT      C19    3 C16  C20  C23 
CONECT      C20    3 C17  C19  H20 
CONECT      C21    3 C17  C18  C24 
CONECT      C22    3 O22  C18  C25 
CONECT      C23    4 O23  C19  C34  C40 
CONECT      C24    3 O24  C21  C27 
CONECT      C25    3 C22  C27  C28 
CONECT      C26    3 C29  C30  C37 
CONECT      C27    3 C24  C25  C30 
CONECT      C28    3 O28  C25  C29 
CONECT      C29    3 C26  C28  C31 
CONECT      C30    3 C26  C27  H30 
CONECT      C31    4 O31  C29  H31  C35 
CONECT      C32    4 O16  O23  H32  C33 
CONECT      C33    4 O33  C32 1H33  C39 
CONECT      C34    4 C23 1H34 2H34 3H34 
CONECT      C35    4 O35  C31  H35  C36 
CONECT      C36    4 O36  C35  C37  C38 
CONECT      C37    4 C26  C36 1H37 2H37 
CONECT      C38    4 C36 1H38 2H38 3H38 
CONECT      C39    4 N39  C33 1H39  C40 
CONECT      C40    4 O9   C23  C39  H40 
CONECT      C41    4 O35 1H41 2H41 3H41 
CONECT      C42    4 N39 1H42 2H42 3H42 
CONECT      C43    4 N39 1H43 2H43 3H43 
CONECT      C44    4 O44  C46  C47  C50 
CONECT      C45    4 O45  O31  H45  C50 
CONECT      C46    4 C44 1H46 2H46 3H46 
CONECT      C47    4 O47  C44 1H47  C48 
CONECT      C48    4 O45  C47  H48  C49 
CONECT      C49    4 C48 1H49 2H49 3H49 
CONECT      C50    4 O50  C44  C45  H50 
CONECT      C51    4 O50 1H51 2H51 3H51 
CONECT     1H4     1 C4  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     2H4     1 O4  
CONECT      H1     1 O1  
CONECT      H14    1 C14 
CONECT      H9     1 C9  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     3H13    1 C13 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT      H30    1 C30 
CONECT     1H37    1 C37 
CONECT      H28    1 O28 
CONECT      H40    1 C40 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H35    1 C35 
CONECT     2H37    1 C37 
CONECT     1H33    1 C33 
CONECT     1H38    1 C38 
CONECT     1H39    1 C39 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     2H33    1 O33 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      H36    1 O36 
CONECT     2H38    1 C38 
CONECT     3H41    1 C41 
CONECT     3H38    1 C38 
CONECT     2H39    1 N39 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H47    1 C47 
CONECT      H48    1 C48 
CONECT      H45    1 C45 
CONECT      H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT     2H47    1 O47 
CONECT      H44    1 O44 
END
HET    RSD            146
HETNAM     RSD RESPINOMYCIN D
FORMUL      RSD    H71 C51 N2 O22 1+

RESIDUE   RSH     24
CONECT      O2     1 C1  
CONECT      C1     3 O2   O1   C2  
CONECT      O1     2 C1   H1  
CONECT      C2     4 C1   C3   OT  1H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
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  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      OT     2 C2   HT  
CONECT      H1     1 O1  
CONECT     1H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H4     1 C4  
CONECT      HA     1 O4  
CONECT      H5     1 C5  
CONECT      HB     1 O5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT      HT     1 OT  
END
HET    RSH             24
HETSYN     RSH D-2-KETO-3-DEOXYGALACTONATE
HETNAM     RSH 3-DEOXY-D-LYXO-HEXONIC ACID
FORMUL      RSH    C6 H12 O6

RESIDUE   RSO     17
CONECT      C1     3 C2   C6   HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5   C12 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT      C12    4 C4   C13  O14  H12 
CONECT      C13    4 C12  O14 1H13 2H13 
CONECT      O14    2 C12  C13 
CONECT      HC3    1 C3  
CONECT      HC2    1 C2  
CONECT      HC1    1 C1  
CONECT      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
END
HET    RSO             17
HETNAM     RSO R-STYRENE OXIDE
FORMUL      RSO    C8 H8 O1

RESIDUE   RSS     67
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C13  H3  
CONECT      C4     3 C3   N2   O3  
CONECT      O3     1 C4  
CONECT      N2     3 C4   C5   HN2 
CONECT      C5     4 N2   C6   C17  H5  
CONECT      C6     3 C5   N3   O4  
CONECT      O4     1 C6  
CONECT      N3     3 C6   C7   HN3 
CONECT      C7     4 N3   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N4  1H12 2H12 
CONECT      N4     3 C12  C19  C21 
CONECT      C13    4 C3   C14 1H13 2H13 
CONECT      C14    4 C13  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    4 C5   C18 1H17 2H17 
CONECT      C18    3 C17  C19  C20 
CONECT      C19    3 N4   C18  H19 
CONECT      C20    3 C18  C21  C22 
CONECT      C21    3 N4   C20  C23 
CONECT      C22    3 C20  C24  H22 
CONECT      C23    3 C21  C25  H23 
CONECT      C24    3 C22  C25  H24 
CONECT      C25    3 C23  C24  H25 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
END
HET    RSS             67
HETNAM     RSS 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]
HETNAM   2 RSS NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-
HETNAM   3 RSS HEXANOIC ACID
FORMUL      RSS    C25 H35 N3 O4

RESIDUE   RT      37
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    RT              37
HETNAM     RT  RIBOSYLTHYMINE-5'-MONOPHOSPHATE
FORMUL      RT     C10 H15 N2 O9 P1

RESIDUE   RTA     50
CONECT     RU      5 N2   N3   N4   N5   N6  
CONECT      N2     3RU    C7   C11 
CONECT      N3     3RU    C12  C16 
CONECT      N4     3RU    C17  C21 
CONECT      N5     3RU    C22  C23 
CONECT      N6     3RU    C27  C28 
CONECT      C7     3 N2   C8  1H7  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 N2   C10  C21 
CONECT      C12    3 N3   C13  C22 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 N3   C15  C27 
CONECT      C17    3 N4   C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 N4   C11  C20 
CONECT      C22    3 N5   C12  C26 
CONECT      C23    3 N5   C24 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C22  C25 1H26 
CONECT      C27    3 N6   C16  C31 
CONECT      C28    3 N6   C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 C27  C30 1H31 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H30    1 C30 
CONECT     1H31    1 C31 
CONECT     1H15    1 C15 
CONECT     1H14    1 C14 
CONECT     1H13    1 C13 
CONECT     1H26    1 C26 
CONECT     1H25    1 C25 
CONECT     1H24    1 C24 
CONECT     1H23    1 C23 
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
END
HET    RTA             50
HETNAM     RTA (2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM
HETNAM   2 RTA (II)
FORMUL      RTA    C25 H19 N5 RU1 2+

RESIDUE   RTB     52
CONECT     RU      5 N2   N3   N4   N5   N6  
CONECT      N2     3RU    C7   C11 
CONECT      N3     3RU    C12  C16 
CONECT      N4     3RU    C17  C21 
CONECT      N5     3RU    C22  C23 
CONECT      N6     3RU    C27  C28 
CONECT      C7     3 N2   C8  1H7  
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   C11  C33 
CONECT      C11    3 N2   C10  C21 
CONECT      C12    3 N3   C13  C22 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 N3   C15  C27 
CONECT      C17    3 N4   C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C19  C21  C32 
CONECT      C21    3 N4   C11  C20 
CONECT      C22    3 N5   C12  C26 
CONECT      C23    3 N5   C24 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C22  C25 1H26 
CONECT      C27    3 N6   C16  C31 
CONECT      C28    3 N6   C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 C27  C30 1H31 
CONECT      C32    3 C20  C33 1H32 
CONECT      C33    3 C10  C32 1H33 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H32    1 C32 
CONECT     1H33    1 C33 
CONECT     1H9     1 C9  
CONECT     1H8     1 C8  
CONECT     1H7     1 C7  
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H31    1 C31 
CONECT     1H30    1 C30 
CONECT     1H29    1 C29 
CONECT     1H28    1 C28 
END
HET    RTB             52
HETNAM     RTB (2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE)
HETNAM   2 RTB RUTHENIUM (II)
FORMUL      RTB    C27 H19 N5 RU1 2+

RESIDUE   RTC      7
CONECT     RE      3 C1   C2   C3  
CONECT      O1     1 C1  
CONECT      O2     1 C2  
CONECT      O3     1 C3  
CONECT      C1     2RE    O1  
CONECT      C2     2RE    O2  
CONECT      C3     2RE    O3  
END
HET    RTC              7
HETNAM     RTC RHENIUM (I) TRICARBONYL
FORMUL      RTC    C3 O3 RE1 1+

RESIDUE   RTL     51
CONECT      C1     4 C2   C6   C16  C17 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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  O1  1H15 2H15 
CONECT      O1     2 C15  HO1 
CONECT      C16    4 C1  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      HO1    1 O1  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    RTL             51
HETNAM     RTL RETINOL
FORMUL      RTL    C20 H30 O1

RESIDUE   RTP     44
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      O3B    2 PG   PB  
CONECT      PB     4 O3B  O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  N1   C2*  H1* 
CONECT      N1     3 C1*  N2   C5  
CONECT      N2     2 N1   C3  
CONECT      N3     3 C6  1HN3 2HN3 
CONECT      C6     3 N3   O3   C3  
CONECT      O3     1 C6  
CONECT      C3     3 N2   C6   N4  
CONECT      N4     2 C3   C5  
CONECT      C5     3 N1   N4   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 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO3    1 O3* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H5     1 C5  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    RTP             44
HETNAM     RTP RIBAVIRIN TRIPHOSPHATE
FORMUL      RTP    C8 H15 N4 O14 P3

RESIDUE   RTR     49
CONECT      N29    2 H29  C28 
CONECT      C28    3 N29  N30  C27 
CONECT      N30    3 C28 1H30 2H30 
CONECT      C27    3 C28  C26  C25 
CONECT      C26    3 C27  H26  C24 
CONECT      C24    3 C26  H24  C22 
CONECT      C22    3 C24  C23  C21 
CONECT      C23    3 C22  H23  C25 
CONECT      C25    3 C27  C23  H25 
CONECT      C21    4 C22 1H21 2H21  N19 
CONECT      N19    3 C21  C16  C17 
CONECT      C16    3 N19  O20  C12 
CONECT      O20    1 C16 
CONECT      C12    4 C16 1H12 2H12  N7  
CONECT      N7     3 C12  C13  S4  
CONECT      C13    4 N7  1H13 2H13  C17 
CONECT      C17    4 N19  C13 1H17 2H17 
CONECT      S4     4 N7   O8   O9   C1  
CONECT      O8     1 S4  
CONECT      O9     1 S4  
CONECT      C1     3 S4   C3   S2  
CONECT      C3     3 C1   H3   C6  
CONECT      C6     3 C3   C5   C11 
CONECT      C5     3 C6   S2   C10 
CONECT      S2     2 C1   C5  
CONECT      C10    3 C5   H10  C14 
CONECT      C14    3 C10 CL    C15 
CONECT     CL      1 C14 
CONECT      C15    3 C14  H15  C11 
CONECT      C11    3 C6   C15  H11 
CONECT      H29    1 N29 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT      H26    1 C26 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H3     1 C3  
CONECT      H10    1 C10 
CONECT      H15    1 C15 
CONECT      H11    1 C11 
END
HET    RTR             49
HETNAM     RTR 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-
HETNAM   2 RTR OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
FORMUL      RTR    C20 H19 N4 O3 CL1 S2

RESIDUE   RU       1
CONECT     RU      0
END
HET    RU               1
HETNAM     RU  RUTHENIUM ION
FORMUL      RU     RU1 3+

RESIDUE   RU7     27
CONECT      C10    1 C8  
CONECT      C8     4 C10  C9   C4   H8  
CONECT      C9    10 C8  1H9  2H9  3H9  1H10 2H10 3H10 1H7  2H7  3H7  
CONECT      C4     4 C8   C5   C3  RU1  
CONECT      C5     4 C4   C6  RU1   H5  
CONECT      C6     4 C5   C1  RU1   H6  
CONECT      C3     4 C4   C2  RU1   H3  
CONECT      C2     4 C3   C1  RU1   H2  
CONECT      C1     4 C6   C2   C7  RU1  
CONECT      C7     1 C1  
CONECT     RU1     8 C4   C5   C6   C3   C2   C1  CL1  CL2  
CONECT     CL1     1RU1  
CONECT     CL2     1RU1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C9  
CONECT     2H10    1 C9  
CONECT     3H10    1 C9  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C9  
CONECT     2H7     1 C9  
CONECT     3H7     1 C9  
END
HET    RU7             27
HETNAM     RU7 PARA-CYMENE RUTHENIUM CHLORIDE
FORMUL      RU7    C10 H14 CL2 RU1

RESIDUE   RUA     67
CONECT      C38    4 C17 1H38 2H38 3H38 
CONECT      C17    3 C38  C18  C16 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  N14  C20 
CONECT      C16    3 C17  C15  H16 
CONECT      C15    3 C16  N14  H15 
CONECT      N14    3 C19  C15 RU   
CONECT     RU      6 N14  N25  N2   N13  N26  N37 
CONECT      N25    3RU    C24  C20 
CONECT      C24    3 N25  C23  H24 
CONECT      C23    3 C24  C22  H23 
CONECT      C20    3 C19  N25  C21 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C23  C21  C39 
CONECT      C39    4 C22 1H39 2H39 3H39 
CONECT      N2     3RU    C3   C7  
CONECT      C3     3 N2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C7     3 N2   C6   C8  
CONECT      C6     3 C5   C7   H6  
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    3RU    C8   C12 
CONECT      N26    3RU    C27  C31 
CONECT      C27    3 N26  C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C31    3 N26  C30  C32 
CONECT      C30    3 C29  C31  H30 
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    3RU    C32  C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H21    1 C21 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
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      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 
END
HET    RUA             67
HETNAM     RUA (4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE)
FORMUL      RUA    C32 H28 N6 RU1

RESIDUE   RUB     30
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     3 C1   C3   O2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      O1     2 C1   P1  
CONECT      O2     1 C2  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C5   P2  
CONECT      P1     4 O1   O1P  O2P  O3P 
CONECT      P2     4 O5   O4P  O5P  O6P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    RUB             30
HETNAM     RUB RIBULOSE-1,5-DIPHOSPHATE
FORMUL      RUB    C5 H12 O11 P2

RESIDUE   RUN     93
CONECT      C1"    3 C2"  C5'  O1" 
CONECT      O1"    1 C1" 
CONECT      C2"    4 C1"  C3"  C4"  H2" 
CONECT      C3"    4 C2" 1H3" 2H3" 3H3" 
CONECT      C4"    4 C2" 1H4" 2H4" 3H4" 
CONECT      N1'    3 C2'  C5'  HN1 
CONECT      C2'    3 N1'  N3'  C1  
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 N3'  C5'  H4' 
CONECT      C5'    3 C1"  N1'  C4' 
CONECT      C1     4 C2'  C2   CA   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   N5   CB   H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     3 N5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     4 C6   N8   C10  H7  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   OC   O9  
CONECT      O9     1 C9  
CONECT      C10    4 C7   C11  C12  H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      CA     4 C1   C1A 1HA  2HA  
CONECT      C1A    3 CA   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      CB     4 C4   C1B 1HB  2HB  
CONECT      C1B    3 CB   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      OC     2 C9   CC  
CONECT      CC     4 OC   C1C 1HC  2HC  
CONECT      C1C    3 CC   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 
CONECT      H2"    1 C2" 
CONECT     1H3"    1 C3" 
CONECT     2H3"    1 C3" 
CONECT     3H3"    1 C3" 
CONECT     1H4"    1 C4" 
CONECT     2H4"    1 C4" 
CONECT     3H4"    1 C4" 
CONECT      HN1    1 N1' 
CONECT      H4'    1 C4' 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H7     1 C7  
CONECT      HN8    1 N8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT      H6A    1 C6A 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT      H2C    1 C2C 
CONECT      H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT      H6C    1 C6C 
END
HET    RUN             93
HETSYN     RUN SB206343
HETNAM     RUN 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-
HETNAM   2 RUN VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)
HETNAM   3 RUN IMIDAZOLE
FORMUL      RUN    C38 H46 N4 O5

RESIDUE   RUP     73
CONECT      C1     4 C6   C2   C5   H1  
CONECT      C6     4 C1   C9  1H6  2H6  
CONECT      C9     4 C6   N10  C8   C11 
CONECT      N10    3 C9   C12  H10 
CONECT      C12    3 N10  O17  N13 
CONECT      O17    1 C12 
CONECT      N13    3 C12  C14  H13 
CONECT      C14    4 N13  C26  C15  H14 
CONECT      C26    3 C14  O31  N27 
CONECT      O31    1 C26 
CONECT      N27    3 C26  C28  H27 
CONECT      C28    4 N27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    3 C29  C36  C32 
CONECT      C36    3 C30  C35  H36 
CONECT      C35    3 C36  C34  H35 
CONECT      C34    3 C35  C33  H34 
CONECT      C33    3 C34  C32  H33 
CONECT      C32    3 C30  C33  H32 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    3 C15  C22  C18 
CONECT      C22    3 C16  C21  H22 
CONECT      C21    3 C22  C20  H21 
CONECT      C20    3 C21  C19  H20 
CONECT      C19    3 C20  C23  C18 
CONECT      C23    3 C19  N25  N24 
CONECT      N25    3 C23 1H25 2H25 
CONECT      N24    2 C23  H24 
CONECT      C18    3 C16  C19  H18 
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C11    4 C9   C4  1H11 2H11 
CONECT      C4     4 C11  C5   C3   H4  
CONECT      C5     4 C1   C4  1H5  2H5  
CONECT      C3     4 C4   C7  1H3  2H3  
CONECT      C2     4 C1   C7  1H2  2H2  
CONECT      C7     4 C8   C3   C2   H7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H10    1 N10 
CONECT      H13    1 N13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 N24 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT      H27    1 N27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
END
HET    RUP             73
HETNAM     RUP (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-
HETNAM   2 RUP PHENYL)-N-PHENETHYL-PROPIONAMIDE
FORMUL      RUP    C29 H37 N5 O2

RESIDUE   RUT     73
CONECT      O1     2 C1   C8  
CONECT      C1     3 O1   C2   C10 
CONECT      C2     3 C1   C3   O2  
CONECT      O2     2 C2   C16 
CONECT      C3     3 C2   C9   O3  
CONECT      O3     1 C3  
CONECT      C4     3 C5   O4   C9  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   O5   C7  
CONECT      O5     2 C6   HO5 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 O1   C7   C9  
CONECT      C9     3 C3   C4   C8  
CONECT      C10    3 C1   C15  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  O6  
CONECT      O6     2 C12  HO6 
CONECT      C13    3 C12  C14  O7  
CONECT      O7     2 C13  HO7 
CONECT      C14    3 C13  C15  H2  
CONECT      C15    3 C10  C14  H1  
CONECT      C16    4 O2   H16  O11  C17 
CONECT      C17    4 C16  C18  H17  O8  
CONECT      O8     2 C17  HO8 
CONECT      C18    4 C17  C19  H18  O9  
CONECT      O9     2 C18  HO9 
CONECT      C19    4 C18  C20  H19  O10 
CONECT      O10    2 C19  H10 
CONECT      C20    4 C19  O11  H20  C21 
CONECT      C21    4 C20 1H21 2H21  O12 
CONECT      O11    2 C16  C20 
CONECT      C22    4 O12  H22  O16  C23 
CONECT      O12    2 C21  C22 
CONECT      C23    4 C22  C24  H23  O13 
CONECT      O13    2 C23  H13 
CONECT      C24    4 C23  C25  H24  O14 
CONECT      O14    2 C24  H14 
CONECT      C25    4 C24  C26  H25  O15 
CONECT      O15    2 C25  H15 
CONECT      C26    4 C25  O16  H26  C27 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      O16    2 C22  C26 
CONECT      HO5    1 O5  
CONECT      H5     1 C5  
CONECT      HO4    1 O4  
CONECT      H16    1 C16 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H25    1 C25 
CONECT      H15    1 O15 
CONECT      H24    1 C24 
CONECT      H14    1 O14 
CONECT      H23    1 C23 
CONECT      H13    1 O13 
CONECT      H19    1 C19 
CONECT      H10    1 O10 
CONECT      H18    1 C18 
CONECT      HO9    1 O9  
CONECT      H17    1 C17 
CONECT      HO8    1 O8  
CONECT      H7     1 C7  
CONECT      H1     1 C15 
CONECT      H2     1 C14 
CONECT      HO7    1 O7  
CONECT      HO6    1 O6  
CONECT      H11    1 C11 
END
HET    RUT             73
HETSYN     RUT 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN
HETSYN   2 RUT -3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-
HETSYN   3 RUT GLUCOPYRANOSIDE
HETNAM     RUT RUTIN
FORMUL      RUT    C27 H30 O16

RESIDUE   RVP     34
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O3P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C8   N4  
CONECT      C8     3 N9   N7   HC8 
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   N4  
CONECT      C6     3 C5   O6   N1  
CONECT      O6     1 C6  
CONECT      N1     3 C6  1HN  2HN  
CONECT      N4     2 N9   C5  
CONECT     1HN     1 N1  
CONECT     2HN     1 N1  
CONECT      HC8    1 C8  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     2HO*    1 O2* 
CONECT     3HO*    1 O3* 
xxCONECT     1HOP    1 O1P 
xxCONECT     2HOP    1 O2P 
END
HET    RVP             34
HETNAM     RVP RIBAVIRIN MONOPHOSPHATE
FORMUL      RVP    C8 H13 N4 O8 P1

RESIDUE   RWF     39
CONECT      C1     3 C14  C15  C19 
CONECT      C2     4 C3   C6   C13  H2  
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     3 C3   C5   O3  
CONECT      C5     4 C4  1H5C 2H5C 3H5C 
CONECT      C6     3 C2   C7   C12 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C12  H10 
CONECT      C11    3 C13  O1   O2  
CONECT      C12    3 C6   C10  H12 
CONECT      C13    3 C2   C11  C14 
CONECT      C14    3 C1   C13  O4  
CONECT      C15    3 C1   C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C1   C18  O1  
CONECT      O1     2 C11  C19 
CONECT      O2     1 C11 
CONECT      O3     1 C4  
CONECT      O4     2 C14  H4  
CONECT      H15    1 C15 
CONECT      H2     1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
CONECT      H7     1 C7  
CONECT      H12    1 C12 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H4     1 O4  
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
END
HET    RWF             39
HETNAM     RWF R-WARFARIN
FORMUL      RWF    C19 H16 O4

RESIDUE   RWJ     52
CONECT      C51    4 C52  C55  CP  1H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  C55 1H54 2H54 
CONECT      C55    4 C51  C54 1H55 2H55 
CONECT      CP     3 C51  OP   N   
CONECT      OP     1 CP  
CONECT      N      3 CP   CA   1NH 
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ  1HE  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ  1HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
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 1H63 
CONECT      C64    3 C63  C65 1H64 
CONECT      C65    3 C64  C66 1H65 
CONECT      C66    3 C61  C65 1H66 
CONECT      C      3 CA   O    C5  
CONECT     1HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
CONECT     1HE     1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT      1NH    1 N   
CONECT     1H51    1 C51 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H66    1 C66 
CONECT     1H65    1 C65 
CONECT     1H64    1 C64 
CONECT     1H63    1 C63 
END
HET    RWJ             52
HETSYN     RWJ RWJ-51084
HETNAM     RWJ CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-
HETNAM   2 RWJ CARBONYL)-4-GUANIDINO-BUTYL]-AMIDE
FORMUL      RWJ    C19 H25 N5 O2 S1

RESIDUE   RX3     80
CONECT      OXT    2 C24 HOXT 
CONECT      C24    3 OXT  O6   C23 
CONECT      O6     1 C24 
CONECT      C23    4 C24  C25  N2   H23 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    3 C25  C27  C28 
CONECT      C28    3 C26  C29  C30 
CONECT      C30    3 C28  C32  H30 
CONECT      C32    3 C30  C33  H32 
CONECT      C33    3 C32  C31  H33 
CONECT      C31    3 C33  C29  H31 
CONECT      C29    3 C28  C31  N3  
CONECT      N3     3 C29  C27  HN3 
CONECT      C27    3 C26  N3   H27 
CONECT      N2     3 C23  C19  HN2 
CONECT      C19    3 N2   O5   C18 
CONECT      O5     1 C19 
CONECT      C18    4 C19  C20  C17  H18 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C17 1H22 2H22 
CONECT      C17    4 C18  C22  P1   H17 
CONECT      P1     4 C17  O3   O4   C9  
CONECT      O3     1 P1  
CONECT      O4     2 P1   HO4 
CONECT      C9     4 P1   C10  N1   H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  C13 
CONECT      C13    3 C11  C15  H13 
CONECT      C15    3 C13  C16  H15 
CONECT      C16    3 C15  C14  H16 
CONECT      C14    3 C16  C12  H14 
CONECT      C12    3 C11  C14  H12 
CONECT      N1     3 C9   C1   HN1 
CONECT      C1     3 N1   O2   O1  
CONECT      O2     1 C1  
CONECT      O1     2 C1   C2  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     3 C3   C6   H4  
CONECT      C5     3 C3   C7   H5  
CONECT      C7     3 C5   C8   H7  
CONECT      C8     3 C7   C6   H8  
CONECT      C6     3 C4   C8   H6  
CONECT     HOXT    1 OXT 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H31    1 C31 
CONECT      HN3    1 N3  
CONECT      H27    1 C27 
CONECT      HN2    1 N2  
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H17    1 C17 
xxCONECT      HO4    1 O4  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
END
HET    RX3             80
HETNAM     RX3 N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]
HETNAM   2 RX3 AMINO}-2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}
HETNAM   3 RX3 CARBONYL)-L-TRYPTOPHAN
FORMUL      RX3    C33 H36 N3 O7 P1

RESIDUE   RXP     93
CONECT      N1     3 C11 1HN1 2HN2 
CONECT      N2     3 C1   C12  HN2 
CONECT      C1     4 N2   C2   C11  H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C5  
CONECT      C4     3 C3   C6   C7  
CONECT      C5     3 C3   N3   H5  
CONECT      N3     3 C5   C6   HN3 
CONECT      C6     3 C4   N3   C8  
CONECT      C7     3 C4   C9   H7  
CONECT      C8     3 C6   C10  H8  
CONECT      C9     3 C7   C10  H9  
CONECT      C10    3 C8   C9   H10 
CONECT      C11    3 N1   C1   O1  
CONECT      O1     1 C11 
CONECT      O2     1 C12 
CONECT      C12    3 N2   O2   C20 
CONECT      C13    4 C20  C38 1H13 2H13 
CONECT      C14    3 C15  C19  C39 
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  C13  C21  H20 
CONECT      C38    4 C13  C39 1H38 2H38 
CONECT      C39    4 C14  C38 1H39 2H39 
CONECT      C21    4 C20  P   1H21 2H21 
CONECT      P      4 C21  O1P  O2P  C22 
CONECT      O1P    1 P   
CONECT      O2P    2 P    HOP 
CONECT      N4     3 C22  C30  HN4 
CONECT      C22    4 P    N4   C23  H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  C25  C26 
CONECT      C25    3 C24  C27  H25 
CONECT      C26    3 C24  C28  H26 
CONECT      C27    3 C25  C29  H27 
CONECT      C28    3 C26  C29  H28 
CONECT      C29    3 C27  C28  H29 
CONECT      C30    3 N4   O5   O6  
CONECT      O5     1 C30 
CONECT      O6     2 C30  C31 
CONECT      C31    4 O6   C32 1H31 2H31 
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      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1HN1    1 N1  
CONECT     2HN2    1 N1  
CONECT      HN2    1 N2  
CONECT      HN4    1 N4  
CONECT      H20    1 C20 
CONECT      H22    1 C22 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H25    1 C25 
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 
xxCONECT      HOP    1 O2P 
END
HET    RXP             93
HETNAM     RXP 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-
HETNAM   2 RXP CARBAMOYL-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-
HETNAM   3 RXP PENTYL}-PHOSPHINIC ACID
FORMUL      RXP    C39 H43 N4 O6 P1

RESIDUE   RYU     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   N9  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     4 C6   C71  O71  C8  
CONECT      C71    4 C7  1H71 2H71 3H71 
CONECT      O71    2 C7   H71 
CONECT      C8     3 C7   N9   C10 
CONECT      N9     3 C5   C8   H9  
CONECT      C10    3 C8   C11  C14 
CONECT      C11    3 C10  O11  N12 
CONECT      O11    1 C11 
CONECT      N12    3 C11  C13  H12 
CONECT      C13    3 N12  C14  C18 
CONECT      C14    3 C10  C13  C15 
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  O19  O1   N20 
CONECT      O19    1 S19 
CONECT      O1     1 S19 
CONECT      N20    3 S19  C21  C25 
CONECT      C21    4 N20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  O23  C24  H23 
CONECT      O23    2 C23  HA  
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 N20  C24 1H25 2H25 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H9     1 N9  
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     3H71    1 C71 
CONECT      H71    1 O71 
CONECT      H12    1 N12 
CONECT      H18    1 C18 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT      HA     1 O23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
END
HET    RYU             54
HETNAM     RYU (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)
HETNAM   2 RYU SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE
FORMUL      RYU    C22 H23 N3 O5 S1

RESIDUE   S        1
CONECT      S      0
END
HET    S                1
HETNAM     S   SULFUR ATOM
FORMUL      S      S1

RESIDUE   S01     58
CONECT      C1     3 C2   C10  C29 
CONECT      C2     3 C1   C4   H2  
CONECT      C4     3 C2   C6   H4  
CONECT      C6     3 C4  CL7   C8  
CONECT     CL7     1 C6  
CONECT      C8     3 C6   C10  H8  
CONECT      C10    3 C1   C8   C11 
CONECT      C11    4 C10  C14 1H11 2H11 
CONECT      C14    4 C11  C17 1H14 2H14 
CONECT      C17    3 C14  C18  C27 
CONECT      C18    3 C17  N19  C29 
CONECT      N19    2 C18  C20 
CONECT      C20    3 N19  C22  H20 
CONECT      C22    3 C20  C23  C27 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C27    3 C17  C22  H27 
CONECT      C29    3 C1   C18  C30 
CONECT      C30    3 C29  C31  C41 
CONECT      C31    4 C30  C34 1H31 2H31 
CONECT      C34    4 C31  N37 1H34 2H34 
CONECT      N37    3 C34  C38  C44 
CONECT      C38    4 N37  C41 1H38 2H38 
CONECT      C41    4 C30  C38 1H41 2H41 
CONECT      C44    3 N37  O45  C46 
CONECT      O45    1 C44 
CONECT      C46    4 C44  C49 1H46 2H46 
CONECT      C49    3 C46  C50  C57 
CONECT      C50    3 C49  C52  H50 
CONECT      C52    3 C50  N54  H52 
CONECT      N54    2 C52  C55 
CONECT      C55    3 N54  C57  H55 
CONECT      C57    3 C49  C55  H57 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H20    1 C20 
CONECT      H27    1 C27 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT      H50    1 C50 
CONECT      H52    1 C52 
CONECT      H55    1 C55 
CONECT      H57    1 C57 
END
HET    S01             58
HETNAM     S01 1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]
HETNAM   2 S01 CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-
HETNAM   3 S01 2-PYRIDIN-4-YL-ETHANONE
FORMUL      S01    C27 H26 N3 O1 CL1

RESIDUE   S02     57
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  CA* 1H5* 2H5* 
CONECT      CA*    4 C5*  OB* 1HA  2HA  
CONECT      OB*    2 CA*  C1A 
CONECT      C1A    4 OB*  C6A  C2A  H1A 
CONECT      C6A    4 C1A  C5A 1H6A 2H6A 
CONECT      C2A    4 C1A  C3A 1H2A 2H2A 
CONECT      C3A    4 C2A  C4A 1H3A 2H3A 
CONECT      C4A    3 C3A  C7A  C5A 
CONECT      C7A    3 C4A  C7B  H7A 
CONECT      C5A    4 C6A  C4A 1H5A 2H5A 
CONECT      C1B    4 C6B  C2B  OC*  H1B 
CONECT      C6B    4 C1B  C5B 1H6B 2H6B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B 1H3B 2H3B 
CONECT      C4B    3 C3B  C7B  C5B 
CONECT      C7B    3 C7A  C4B  H7B 
CONECT      C5B    4 C6B  C4B 1H5B 2H5B 
CONECT      OC*    2 C1B  CD* 
CONECT      CD*    4 OC*  C3* 1HD* 2HD* 
CONECT      C3*    4 CD*  O3* 1H3* 2H3* 
CONECT      O3*    2 C3* HO3* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HA     1 CA* 
CONECT     2HA     1 CA* 
CONECT      H1A    1 C1A 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H7A    1 C7A 
CONECT      H1B    1 C1B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H7B    1 C7B 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     HO3*    1 O3* 
END
HET    S02             57
HETSYN     S02 STILBENEDIETHER NUCLEOTIDE LINKER
HETNAM     S02 PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-
HETNAM   2 S02 CYCLOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL]
HETNAM   3 S02 ESTER
FORMUL      S02    C18 H31 O7 P1

RESIDUE   S03     59
CONECT      N33    3 C1  1H33 2H33 
CONECT      C1     3 N33  N6   C2  
CONECT      N6     2 C1   C5  
CONECT      C5     3 N6   N4   H5  
CONECT      C2     3 C1   C9   C3  
CONECT      C9     3 C2   C10  C8  
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  O16  C15 
CONECT      O16    2 C14  C17 
CONECT      C17    4 O16 1H17 2H17 3H17 
CONECT      C15    3 C10  C14  H15 
CONECT      C8     3 C9   N7   H8  
CONECT      C3     3 C2   N7   N4  
CONECT      N4     2 C5   C3  
CONECT      N7     3 C8   C3   C18 
CONECT      C18    3 N7   C23  C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C23    3 C18  C22  H23 
CONECT      C22    3 C23  C21  H22 
CONECT      C21    3 C20  C22  C24 
CONECT      C24    4 C21  N26 1H24 2H24 
CONECT      N26    3 C24  C31  C27 
CONECT      C27    4 N26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C31    4 N26  C30 1H31 2H31 
CONECT      C30    4 C31  C29 1H30 2H30 
CONECT      C29    4 C28  C30  O32  H29 
CONECT      O32    2 C29  H32 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H8     1 C8  
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H29    1 C29 
CONECT      H32    1 O32 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H5     1 C5  
CONECT     1H33    1 N33 
CONECT     2H33    1 N33 
END
HET    S03             59
HETNAM     S03 1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]
HETNAM   2 S03 PYRIMIDIN-7-YL]BENZYL}PIPERIDIN-4-OL
FORMUL      S03    C25 H27 N5 O2

RESIDUE   S0H     17
CONECT      P1     4 C2   O13  O14  O15 
CONECT      C2     4 P1   C3  1H2  2H2  
CONECT      C3     4 C2   C1   O6   H3  
CONECT      O6     2 C3   HO6 
CONECT      C1     4 C3  1H1  2H1  3H1  
CONECT      O13    2 P1   H13 
CONECT      O14    1 P1  
CONECT      O15    2 P1   H15 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      HO6    1 O6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      H13    1 O13 
xxCONECT      H15    1 O15 
END
HET    S0H             17
HETNAM     S0H (S)-2-HYDROXYPROPYLPHOSPHONIC ACID
FORMUL      S0H    C3 H9 O4 P1

RESIDUE   S10     33
CONECT      O15    1 C10 
CONECT      C10    3 O15  O11  N9  
CONECT      O11    2 C10  C12 
CONECT      C12    4 O11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      N9     3 C10  C8   H9  
CONECT      C8     4 N9   C7  1H8C 2H8C 
CONECT      C7     4 C8   C6  2H7C 1H7C 
CONECT      C6     4 C7   N5  1H6C 2H6C 
CONECT      N5     3 C6   C4   H5  
CONECT      C4     3 N5   O14  O3  
CONECT      O14    1 C4  
CONECT      O3     2 C4   C2  
CONECT      C2     4 O3   C1  1H2C 2H2C 
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      H9     1 N9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H5     1 N5  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
END
HET    S10             33
HETNAM     S10 DIETHYL PROPANE-1,3-DIYLBISCARBAMATE
FORMUL      S10    C9 H18 N2 O4

RESIDUE   S11     49
CONECT      N1     2 C2   C5  
CONECT      C2     3 N1   C3   C12 
CONECT      C3     3 C2   N4   S1  
CONECT      N4     3 C3   C5   C15 
CONECT      C5     3 N1   N4   CA  
CONECT      C6     3 S1   C7   C11 
CONECT      S1     2 C3   C6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7  CL1   C9  
CONECT     CL1     1 C8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9  CL2   C11 
CONECT     CL2     1 C10 
CONECT      C11    3 C6   C10  H11 
CONECT      C12    4 C2   C13  C14  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C15    4 N4   C16 1H15 2H15 
CONECT      C16    3 C15  C21  C17 
CONECT      C21    3 C16  C20  H21 
CONECT      C20    3 C21  N19  H20 
CONECT      N19    2 C20  C18 
CONECT      C18    3 N19  C17  H18 
CONECT      C17    3 C16  C18  H17 
CONECT      CA     4 C5   O22 1HA  2HA  
CONECT      O22    2 CA   C23 
CONECT      C23    3 O22  N24  O25 
CONECT      N24    3 C23 1H24 2H24 
CONECT      O25    1 C23 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
END
HET    S11             49
HETNAM     S11 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL
HETNAM   2 S11 -METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE
FORMUL      S11    C20 H20 N4 O2 CL2 S1

RESIDUE   S14     56
CONECT      C1     3 C2   N9   N6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C14  C5  
CONECT      C5     3 C4   N6   H5  
CONECT      N6     3 C1   C5   N7  
CONECT      N7     2 N6   C8  
CONECT      C8     3 N7   N9   H8  
CONECT      N9     2 C1   C8  
CONECT      C14    3 C4   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    4 C17  C25  C28  H24 
CONECT      C25    4 C24  N30  C26  H25 
CONECT      C26    3 C25  N27  O32 
CONECT      N27    3 C26  C43  C46 
CONECT      C28    3 C24  O33  N34 
CONECT      N30    3 C25 1H30 2H30 
CONECT      O32    1 C26 
CONECT      O33    1 C28 
CONECT      N34    3 C28  C39  C35 
CONECT      C35    4 N34 1H35 2H35 3H35 
CONECT      C39    4 N34 1H39 2H39 3H39 
CONECT      C43    4 N27  C44 1H43 2H43 
CONECT      C44    4 C43  C45  F53  H44 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 N27  C45 1H46 2H46 
CONECT      F53    1 C44 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT      H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
END
HET    S14             56
HETNAM     S14 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-
HETNAM   2 S14 [(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-
HETNAM   3 S14 [1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM
FORMUL      S14    C22 H25 N6 O2 F1

RESIDUE   S1A     81
CONECT      C1     3 O1   O18  C2  
CONECT      C2     4 C1   C3   C19  H2  
CONECT      C3     4 C2   C4   O3   O7  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   C7   C21  H6  
CONECT      C7     4 C6   C8   O7   H7  
CONECT      C8     4 C7   C9   C22  H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    4 C10  C12  O11  H11 
CONECT      C12    4 C11  C13  O12  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C25  O18  H17 
CONECT      C19    4 C2  1H19 2H19 3H19 
CONECT      C20    4 O4  1H20 2H20 3H20 
CONECT      C21    4 C6  1H21 2H21 3H21 
CONECT      C22    4 C8  1H22 2H22 3H22 
CONECT      C23    4 O11 1H23 2H23 3H23 
CONECT      C24    4 O12 1H24 2H24 3H24 
CONECT      C25    3 C17  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      O1     1 C1  
CONECT      O3     2 C3   H3  
CONECT      O4     2 C4   C20 
CONECT      O5     2 C5   HA  
CONECT      O7     2 C3   C7  
CONECT      O11    2 C11  C23 
CONECT      O12    2 C12  C24 
CONECT      O18    2 C1   C17 
CONECT      H2     1 C2  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H4     1 C4  
CONECT      H3     1 O3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HA     1 O5  
CONECT      H7     1 C7  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H26    1 C26 
CONECT      H30    1 C30 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
END
HET    S1A             81
HETNAM     S1A SORAPHEN A
FORMUL      S1A    C29 H44 O8

RESIDUE   S1H     65
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   OG  1HB  2HB  
CONECT      OG     2 CB   S1  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT      C1     4 C2   S1  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      S1     4 OG   C1   O1S  O2S 
CONECT      O1S    1 S1  
CONECT      O2S    1 S1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    S1H             65
HETNAM     S1H 1-HEXADECANOSULFONYL-O-L-SERINE
FORMUL      S1H    C19 H39 N1 O5 S1

RESIDUE   S1S    101
CONECT      O9     2 C40  HO9 
CONECT      C40    3 O9   O8   C39 
CONECT      O8     1 C40 
CONECT      C39    4 C40  C38 1H39 2H39 
CONECT      C38    4 C39  C37  C15  H38 
CONECT      C15    4 C38  C14  C16  H15 
CONECT      C16    3 C15  C21  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C22 
CONECT      C22    4 C19  C24  C23  H22 
CONECT      C24    3 C22  O3   O2  
CONECT      O3     1 C24 
CONECT      O2     2 C24  HO2 
CONECT      C23    3 C22  O    O1  
CONECT      O1     2 C23  HO1 
CONECT      O      1 C23 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C16  C20  H21 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C37    3 C38  O7   N3  
CONECT      O7     1 C37 
CONECT      N3     3 C37  C31  HN3 
CONECT      C31    4 N3   C36  C30  C32 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C31  C35 1H36 2H36 
CONECT      C30    3 C31  O6   N2  
CONECT      O6     1 C30 
CONECT      N2     3 C30  C27  HN2 
CONECT      C27    4 N2   C26  C28  H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    3 C28  O5   N1  
CONECT      N1     3 C29 1HN1 2HN1 
CONECT      O5     1 C29 
CONECT      C26    3 C27  O4   N   
CONECT      O4     1 C26 
CONECT      N      3 C26  C25  HN  
CONECT      C25    4 N    C11 1H25 2H25 
CONECT      C11    4 C12  C25  C10  H11 
CONECT      C10    4 C11  C   1H10 2H10 
CONECT      C      3 C10  C8   C1  
CONECT      C1     3 C    C2   HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C9   HC3 
CONECT      C9     3 C3   C8   C4  
CONECT      C8     3 C    C9   C7  
CONECT      C7     3 C8   C6   HC7 
CONECT      C6     3 C7   C5   HC6 
CONECT      C5     3 C6   C4   HC5 
CONECT      C4     3 C9   C5   HC4 
CONECT      HO9    1 O9  
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H38    1 C38 
CONECT      H15    1 C15 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H22    1 C22 
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HN3    1 N3  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN     1 N   
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC7    1 C7  
CONECT      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HC4    1 C4  
CONECT      HN2    1 N2  
CONECT      H27    1 C27 
END
HET    S1S            101
HETNAM     S1S 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-
HETNAM   2 S1S (CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-
HETNAM   3 S1S TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)
HETNAM   4 S1S PHENYL)MALONIC ACID
FORMUL      S1S    C41 H46 N4 O10

RESIDUE   S27     53
CONECT      C1     3 C2   C6   P7  
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      P7     4 C1   O8   C9   N10 
CONECT      O8     1 P7  
CONECT      C9     4 P7  1H9  2H9  3H9  
CONECT      N10    3 P7   C11  C18 
CONECT      C11    4 N10  C12 1H11 2H11 
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    4 N10  C    C7   H18 
CONECT      C      3 C18  NA   OB  
CONECT      NA     3 C    OA   HNA 
CONECT      OA     2 NA   HOA 
CONECT      OB     1 C   
CONECT      C7     4 C18  C8  1H7  2H7  
CONECT      C8     4 C7   C10  C23  H8  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C23    4 C8  1H23 2H23 3H23 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    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      HNA    1 NA  
CONECT      HOA    1 OA  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    S27             53
HETNAM     S27 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-
HETNAM   2 S27 [PHENYL]-P-[METHYL]PHOSPHINAMID
FORMUL      S27    C20 H27 N2 O3 P1

RESIDUE   S2A     73
CONECT      C10    3 CW1  CW9  CW5 
CONECT      C11    4 C12  C23  CW9  H11 
CONECT      CW9    4 C10  C11  C25  CW8 
CONECT      C22    3 C23  C21  H22 
CONECT      C25    3 CW9  C24  H25 
CONECT      C12    4 C11  C13  C24  H12 
CONECT      C23    3 C11  C22  C14 
CONECT      CW5    3 C10  CW4  CW6 
CONECT      C24    3 C25  C12  H24 
CONECT      CW8    3 CW9  OW1  CW7 
CONECT      C14    3 C23  C13  C15 
CONECT      CW1    3 C10  CW2  HW1 
CONECT      CW2    3 CW1  OW2  CW3 
CONECT      C16    3 C15  C17  C21 
CONECT      CW3    3 CW2  CW4  HW3 
CONECT      CW4    3 CW5  CW3  HW4 
CONECT      C21    3 C22  C16  C20 
CONECT      CW7    3 CW8  CW6  HW7 
CONECT      C15    3 C14  C16  H15 
CONECT      C20    3 C21  C19  H20 
CONECT      C13    4 C12  C14  OW3  H13 
CONECT      CW6    3 CW5  CW7  HW6 
CONECT      C18    3 C17  C19  H18 
CONECT      C17    3 C16  C18  H17 
CONECT      C19    3 C20  C18  H19 
CONECT      C26    4 OW7  C27  OW3  H26 
CONECT      OW7    2 C26  C30 
CONECT      C30    4 OW7  C31  C29  H30 
CONECT      C29    4 C30  OW5  C28  H29 
CONECT      OW5    2 C29 HOW5 
CONECT      C28    4 C29  OW4  C27  H28 
CONECT      OW4    2 C28 HOW4 
CONECT      C27    4 C26  C28  NW1  H27 
CONECT      NW1    3 C27  CN  HNW1 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      OW3    2 C13  C26 
CONECT      CN     4 NW1 1HN  2HN  3HN  
CONECT      OW2    2 CW2  CM  
CONECT      CM     4 OW2 1HM  2HM  3HM  
CONECT      OW1    1 CW8 
CONECT      H11    1 C11 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT      H12    1 C12 
CONECT      H24    1 C24 
CONECT      HW1    1 CW1 
CONECT      HW3    1 CW3 
CONECT      HW4    1 CW4 
CONECT      HW7    1 CW7 
CONECT      H15    1 C15 
CONECT      H20    1 C20 
CONECT      H13    1 C13 
CONECT      HW6    1 CW6 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H26    1 C26 
CONECT      H30    1 C30 
CONECT      H29    1 C29 
CONECT     HOW5    1 OW5 
CONECT      H28    1 C28 
CONECT     HOW4    1 OW4 
CONECT      H27    1 C27 
CONECT     HNW1    1 NW1 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
END
HET    S2A             73
HETSYN     S2A SPIROCYCLIC ALKENE
HETNAM     S2A (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-
HETNAM   2 S2A 2H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]
HETNAM   3 S2A NAPHTHALEN]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D
HETNAM   4 S2A -GALACTOPYRANOSIDE
FORMUL      S2A    C33 H33 N1 O6

RESIDUE   S2C     26
CONECT      OXT    2 C    HXT 
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 OXT  CA   O   
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG   CE  1HD  2HD  
CONECT      CE     4 CD   B   1HE  2HE  
CONECT      B      4 CE   O1   O2   O3  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT      O3     2 B    HO3 
CONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HO3    1 O3  
CONECT      HO2    1 O2  
CONECT      HO1    1 O1  
END
HET    S2C             26
HETNAM     S2C S-2-(BORONOETHYL)-L-CYSTEINE
FORMUL      S2C    C5 H13 N1 O5 B1 S1 1-

RESIDUE   S2M     47
CONECT      O4     1 C4  
CONECT      C4     3 O4   C5   N3  
CONECT      C5     3 C4   C6   C5M 
CONECT      C6     3 C5   N1   H6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      N3     3 C4   C2   H3  
CONECT      S2     1 C2  
CONECT      C2     3 N3   S2   N1  
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O3P  O2P  O1P 
CONECT      O2P    2 P   2HOP 
CONECT      O1P    1 P   
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C6   C2   C1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O2*    2 C2*  CA* 
CONECT      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  OC* 1HB* 2HB* 
CONECT      OC*    2 CB*  CD* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT      O3P    2 P   3HOP 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H3     1 N3  
END
HET    S2M             47
HETNAM     S2M 2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-
HETNAM   2 S2M MONOPHOSPHATE
FORMUL      S2M    C13 H21 N2 O9 P1 S1

RESIDUE   S3P     27
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C2   C4   O1   H3  
CONECT      C4     4 C3   C5   O2   H4  
CONECT      C5     4 C4   C6   O3   H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     3 C1   O4   O5  
CONECT      O1     2 C3   P1  
CONECT      O2     2 C4   HO2 
CONECT      O3     2 C5   HO3 
CONECT      O4     2 C7   HO4 
CONECT      O5     1 C7  
CONECT      P1     4 O1   O6   O7   O8  
CONECT      O6     1 P1  
CONECT      O7     2 P1   HO7 
CONECT      O8     2 P1   HO8 
xxCONECT      HO7    1 O7  
xxCONECT      HO8    1 O8  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2     1 C2  
xxCONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H3     1 C3  
END
HET    S3P             27
HETNAM     S3P SHIKIMATE-3-PHOSPHATE
FORMUL      S3P    C7 H11 O8 P1

RESIDUE   S48     68
CONECT      CAB    4 NBJ 1HAB 2HAB 3HAB 
CONECT      NBJ    3 CAB  CAR  CAP 
CONECT      CAR    3 NBJ  CBE  HAR 
CONECT      CAP    3 NBJ  NAX  HAP 
CONECT      NAX    2 CAP  CBE 
CONECT      CBE    3 CAR  NAX  SBL 
CONECT      SBL    4 CBE  OAF  OAE  N   
CONECT      OAE    1 SBL 
CONECT      OAF    1 SBL 
CONECT      N      3 SBL  CA   CBG 
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O    OAY 
CONECT      O      1 C   
CONECT      OAY    2 C    CAA 
CONECT      CAA    4 OAY 1HAA 2HAA 3HAA 
CONECT      CBG    4 N    CAS  CAV  HBG 
CONECT      CAV    4 CBG  NBH 1HAV 2HAV 
CONECT      CAS    4 CBG  CBC 1HAS 2HAS 
CONECT      CBC    3 CAS  CAQ  CBF 
CONECT      CAQ    3 CBC  CBB  HAQ 
CONECT      CBB    3 CAQ  CBA  CAL 
CONECT      CBA    3 CBB  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      CAL    3 CBB  CAM  HAL 
CONECT      CAM    3 CAL  CBF  HAM 
CONECT      CBF    3 CBC  CAM  NBH 
CONECT      NBH    3 CAV  CBF  CAU 
CONECT      CAU    4 NBH  CBD 1HAU 2HAU 
CONECT      CBD    3 CAU  CAN  NBK 
CONECT      CAN    3 CBD  NAW  HAN 
CONECT      NAW    2 CAN  CAO 
CONECT      CAO    3 NAW  NBK  HAO 
CONECT      NBK    3 CBD  CAO  CAC 
CONECT      CAC    4 NBK 1HAC 2HAC 3HAC 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HAR    1 CAR 
CONECT      HAP    1 CAP 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      HBG    1 CBG 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT      HAQ    1 CAQ 
CONECT      HAJ    1 CAJ 
CONECT      HAH    1 CAH 
CONECT      HAG    1 CAG 
CONECT      HAI    1 CAI 
CONECT      HAK    1 CAK 
CONECT      HAL    1 CAL 
CONECT      HAM    1 CAM 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT      HAN    1 CAN 
CONECT      HAO    1 CAO 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
END
HET    S48             68
HETNAM     S48 METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-
HETNAM   2 S48 6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL
HETNAM   3 S48 -1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE
FORMUL      S48    C27 H30 N6 O4 S1

RESIDUE   S4C     35
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C1*    4 N1   S4*  C2*  H1* 
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C2*    4 C1*  O2*  H1   C3* 
CONECT      O2*    2 C2*  H2* 
CONECT      C3*    4 C2*  H3*  O3*  C4* 
CONECT      O3*    2 C3*  H2  
CONECT      C4*    4 C3*  H4*  S4*  C5* 
CONECT      S4*    2 C1*  C4* 
CONECT      O1P    2 P    H1P 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  P   
CONECT      O2P    2 P    H2P 
CONECT      P      4 O1P  O5*  O2P  O3P 
CONECT      O3P    1 P   
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
END
HET    S4C             35
HETNAM     S4C 4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE
FORMUL      S4C    C9 H14 N3 O7 P1 S1

RESIDUE   S4M     48
CONECT      CA     4 N    CB  1HA  2HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     4 CG   CE   C5*  HSD 
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C5*    4 SD   C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N9   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      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   H2  
CONECT      N1     2 C6   C2  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HSD    1 SD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     HO2*    1 O2* 
CONECT      H3*    1 C3* 
CONECT     HO3*    1 O3* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    S4M             48
HETNAM     S4M 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'
HETNAM   2 S4M -DEOXYADENOSINE
FORMUL      S4M    C14 H24 N6 O3 S1

RESIDUE   S4U     34
CONECT      P      4 O1P  O2P  O3P  O5' 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O3P    1 P   
CONECT      O5'    2 P    C5' 
CONECT      S4     1 C4  
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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 S4   N3   C5  
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 
xxCONECT     1HOP    1 O1P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    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     'HO3    1 O3' 
END
HET    S4U             34
HETNAM     S4U 4-THIOURIDINE-5'-PHOSPHATE
FORMUL      S4U    C9 H13 N2 O8 P1 S1

RESIDUE   S57     42
CONECT      C1     4 O4  1H1  2H1  3H1  
CONECT      O4     2 C1   C4A 
CONECT      C4A    3 O4   C3A  C5A 
CONECT      C3A    3 C4A  C2A  H3A 
CONECT      C2A    3 C3A  C1A CL   
CONECT     CL      1 C2A 
CONECT      C1A    3 C2A  O1   C6A 
CONECT      C6A    3 C1A  C5A  H6A 
CONECT      C5A    3 C4A  C6A  H5A 
CONECT      O1     2 C1A  C6B 
CONECT      C6B    4 O1   C5B 1H6B 2H6B 
CONECT      C5B    4 C6B  C4B 1H5B 2H5B 
CONECT      C4B    4 C5B  C3B 1H4B 2H4B 
CONECT      C3B    4 C4B  C2B 1H3B 2H3B 
CONECT      C2B    4 C3B  C1B 1H2B 2H2B 
CONECT      C1B    4 C2B  N1  1H1B 2H1B 
CONECT      N1     3 C1B  C2C  C5C 
CONECT      C2C    3 N1   N3   H2C 
CONECT      N3     2 C2C  C4C 
CONECT      C4C    3 N3   C5C  H4C 
CONECT      C5C    3 N1   C4C  H5C 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3A    1 C3A 
CONECT      H5A    1 C5A 
CONECT      H6A    1 C6A 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H2C    1 C2C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
END
HET    S57             42
HETNAM     S57 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE
FORMUL      S57    C16 H21 N2 O2 CL1

RESIDUE   S58     37
CONECT      C1     3 C2   C3   H1  
CONECT      C2     3 C1   N1   C11 
CONECT      C3     3 C1   N2   C4  
CONECT      C4     4 C3   F1   F2   F3  
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      C11    3 C2   C12  C16 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15 BR1  
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  H16 
CONECT      N1     3 C2   C5   N2  
CONECT      N2     2 C3   N1  
CONECT      N3     3 S1  1HN3 2HN3 
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT     BR1     1 C14 
CONECT      F1     1 C4  
CONECT      F2     1 C4  
CONECT      F3     1 C4  
CONECT      S1     4 C8   N3   O1   O2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
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     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    S58             37
HETNAM     S58 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-
HETNAM   2 S58 PARABROMOPHENYLPYRAZOLE
FORMUL      S58    C16 H11 N3 O2 BR1 F3 S1

RESIDUE   S5H     68
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   CH1 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    3 C17  C21  O20 
CONECT      O20    1 C20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      CH1    3 O3   OH1  CH2 
CONECT      OH1    1 CH1 
CONECT      CH2    4 CH1  CH3 1HH2 2HH2 
CONECT      CH3    4 CH2  CH4 1HH3 2HH3 
CONECT      CH4    3 CH3  OH4  OH5 
CONECT      OH4    1 CH4 
CONECT      OH5    2 CH4 5HOH 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     5HOH    1 OH5 
END
HET    S5H             68
HETNAM     S5H 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
FORMUL      S5H    C25 H38 O5

RESIDUE   S6G     37
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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   S6   N1  
CONECT      S6     1 C6  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    S6G             37
HETNAM     S6G 6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      S6G    C10 H14 N5 O6 P1 S1

RESIDUE   S6P     31
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
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    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      O3P    1 P   
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     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     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
END
HET    S6P             31
HETSYN     S6P 1-O-PHOSPHONO-D-GLUCITOL, D-GLUCITOL-6-PHOSPHATE
HETNAM     S6P D-SORBITOL-6-PHOSPHATE
FORMUL      S6P    C6 H15 O9 P1

RESIDUE   S70     21
CONECT      C1     4 C2   O7  1H1  2H1  
CONECT      C2     4 C1   O5   C3   HC2 
CONECT      C3     3 C2   O6   C4  
CONECT      C4     4 C3   P8  1H4  2H4  
CONECT      O5     2 C2   HO5 
CONECT      O6     1 C3  
CONECT      O7     2 C1   P12 
CONECT      P8     4 C4   O9   O10  O11 
CONECT      O9     1 P8  
CONECT      O10    1 P8  
CONECT      O11    1 P8  
CONECT      P12    4 O7   O13  O14  O15 
CONECT      O13    1 P12 
CONECT      O14    1 P12 
CONECT      O15    1 P12 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HC2    1 C2  
CONECT      HO5    1 O5  
END
HET    S70             21
HETNAM     S70 3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID
FORMUL      S70    C4 H6 O9 P2

RESIDUE   S80     66
CONECT      C10    3 O4   N3   C5  
CONECT      O4     1 C10 
CONECT      N3     3 C10  C9   C18 
CONECT      C9     4 N3   C8  1H9  2H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C10  C6   N2   H5  
CONECT      N2     3 C5   C4   HN2 
CONECT      C4     3 N2   C3   O3  
CONECT      C3     4 C4   C2   C14  H3  
CONECT      C2     4 C3   C1   C11  H2  
CONECT      C1     3 C2   O1   N1  
CONECT      O1     1 C1  
CONECT      N1     3 C1   O2   HN1 
CONECT      O2     2 N1   HO2 
CONECT      C11    4 C2   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  O5  1H13 2H13 
CONECT      O5     2 C13  HO5 
CONECT      C14    4 C3   C15 1H14 2H14 
CONECT      C15    4 C14  C17  C16  H15 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      O3     1 C4  
CONECT      C18    4 N3   C19 1H18 2H18 
CONECT      C19    4 C18  O6  1H19 2H19 
CONECT      O6     2 C19  C20 
CONECT      C20    4 O6  1H20 2H20 3H20 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      HO2    1 O2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HO5    1 O5  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    S80             66
HETSYN     S80 A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3
HETSYN   2 S80 INHIBITOR
HETNAM     S80 N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-
HETNAM   2 S80 METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE
FORMUL      S80    C20 H37 N3 O6

RESIDUE   S9L     29
CONECT      O3P    2 P   HO3P 
CONECT      P      4 O3P  O2P  O1P  O5* 
CONECT      O1P    2 P   HO1P 
CONECT      O2P    1 P   
CONECT      O5*    2 P    C12 
CONECT      C12    4 O5*  C22 1H12 2H12 
CONECT      C22    4 C12  OH3 1H22 2H22 
CONECT      OH3    2 C22  C23 
CONECT      C13    4 C23  OH4 1H13 2H13 
CONECT      C23    4 OH3  C13 1H23 2H23 
CONECT      OH4    2 C13  C24 
CONECT      C14    4 C24  O3* 1H14 2H14 
CONECT      C24    4 OH4  C14 1H24 2H24 
CONECT      O3*    2 C14 HO3* 
CONECT     HO3P    1 O3P 
CONECT     HO1P    1 O1P 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     HO3*    1 O3* 
END
HET    S9L             29
HETNAM     S9L 2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DIHYDROGEN PHOSPHATE
FORMUL      S9L    C6 H15 O7 P1

RESIDUE   SA1     41
CONECT      C1     4 C20  O2  1H1  2H1  
CONECT      O2     2 C1   C3  
CONECT      C3     4 O2   C9   C5   C4  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3   C6   C20  H5  
CONECT      C6     3 C5   N8   O7  
CONECT      O7     1 C6  
CONECT      N8     3 C6   C9   HN8 
CONECT      C9     4 C3   N8   C10  C18 
CONECT      C10    4 C9   O17  C11  H10 
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      O17    2 C10 HO17 
CONECT      C18    3 C9   O19  H18 
CONECT      O19    1 C18 
CONECT      C20    4 C1   C5  1H20 2H20 
CONECT     HO17    1 O17 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HN8    1 N8  
CONECT      H5     1 C5  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H18    1 C18 
END
HET    SA1             41
HETNAM     SA1 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)
HETNAM   2 SA1 METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]
HETNAM   3 SA1 PYRROLE-6-CARBALDEHYDE
FORMUL      SA1    C15 H21 N1 O4

RESIDUE   SA2     43
CONECT      O23    2HO23  C20 
CONECT      C20    3 O23  O22  C19 
CONECT      O22    1 C20 
CONECT      C19    4 C20 1H19 2H19  C18 
CONECT      C18    4 C19 1H18 2H18  C17 
CONECT      C17    4 C18 1H17 2H17  C16 
CONECT      C16    3 C17  O24  O15 
CONECT      O24    1 C16 
CONECT      O15    2 C16  C14 
CONECT      C14    4 O15 1H14 2H14  C2  
CONECT      C2     4 C14  S1   C21  C3  
CONECT      S1     3 C2   O12  O13 
CONECT      O13    2 S1  HO13 
CONECT      O12    1 S1  
CONECT      C21    4 C2  1H21 2H21 3H21 
CONECT      C3     4 C2   H3   N4   C9  
CONECT      C9     3 C3   O11  O10 
CONECT      O10    2 C9  HO10 
CONECT      O11    1 C9  
CONECT      N4     3 C3   HN4  C5  
CONECT      C5     3 N4  2H5   C6  
CONECT      C6     3 C5  2H6   C7  
CONECT      C7     3 C6   H7   O8  
CONECT      O8     1 C7  
CONECT     HO23    1 O23 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     HO13    1 O13 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H3     1 C3  
CONECT      HN4    1 N4  
CONECT     2H5     1 C5  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
xxCONECT     HO10    1 O10 
END
HET    SA2             43
HETSYN     SA2 4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-
HETSYN   2 SA2 2-TRANS-DECENEDIOIC ACID
HETNAM     SA2 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN
HETNAM   2 SA2 -1-YL]-3-SULFINO-D-VALINE
FORMUL      SA2    C13 H19 N1 O9 S1

RESIDUE   SA3     59
CONECT      O1     2 C6   HO1 
CONECT      C6     3 O1   C1   C5  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   H4   C3  
CONECT      C3     3 C4   C2   C11 
CONECT      C2     3 C3   N9   C1  
CONECT      N9     3 C2   C10  C31 
CONECT      C1     3 C6   C2   H1  
CONECT      C11    3 C3   C10  C15 
CONECT      C15    3 C11  C18  C14 
CONECT      C18    3 C15  O37  N17 
CONECT      O37    1 C18 
CONECT      N17    3 C18  H17  C16 
CONECT      C14    3 C15  C16  C13 
CONECT      C16    3 N17  C14  O38 
CONECT      O38    1 C16 
CONECT      C13    3 C14  C21  C12 
CONECT      C21    3 C13  C25  C20 
CONECT      C20    3 C21  N19  C22 
CONECT      N19    3 C20  H19  C12 
CONECT      C12    3 C13  N19  C10 
CONECT      C10    3 N9   C11  C12 
CONECT      C25    3 C21  C24  H25 
CONECT      C24    3 C25  C23  H24 
CONECT      C23    3 C24  O2   C22 
CONECT      C22    3 C20  C23  H22 
CONECT      O2     2 C23  HO2 
CONECT      C31    4 N9   H31  O5   C32 
CONECT      C32    4 C31  C33  H32  O32 
CONECT      O32    2 C32  H6  
CONECT      C33    4 C32  C34  H33  O33 
CONECT      O33    2 C33  H3  
CONECT      C34    4 C33  C35  H34  O34 
CONECT      O34    2 C34  H2  
CONECT      C35    4 C34  O5   H35  C36 
CONECT      C36    4 C35 1H36 2H36  O36 
CONECT      O36    2 C36  H36 
CONECT      O5     2 C31  C35 
CONECT      HO2    1 O2  
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H19    1 N19 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H17    1 N17 
CONECT      H31    1 C31 
CONECT      H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H36    1 O36 
CONECT      H34    1 C34 
CONECT      H2     1 O34 
CONECT      H33    1 C33 
CONECT      H3     1 O33 
CONECT      H32    1 C32 
CONECT      H6     1 O32 
CONECT      H22    1 C22 
END
HET    SA3             59
HETNAM     SA3 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-
HETNAM   2 SA3 TETRAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-
HETNAM   3 SA3 DIONE
FORMUL      SA3    C26 H21 N3 O9

RESIDUE   SA8     50
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   ND  1HG  2HG  
CONECT      ND     3 CG   CE   C5* 
CONECT      CE     4 ND  1HE  2HE  3HE  
CONECT      C5*    4 ND   C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  H1  
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      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HO     1 O   
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT      H3     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    SA8             50
HETSYN     SA8 5'-[N-[(3S)-3-AMINO-3-CARBOXYPROPYL]-N-METHYLAMINO]-5'
HETSYN   2 SA8 -DEOXYADENOSINE
HETNAM     SA8 S-5'-AZAMETHIONINE-5'-DEOXYADENOSINE
FORMUL      SA8    C15 H23 N7 O5

RESIDUE   SAA     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   O8   C9   C10 
CONECT      O8     2 C7   HO8 
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    3 C7   O1   O2  
CONECT      O1     1 C10 
CONECT      O2     2 C10  HO2 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HO8    1 O8  
xxCONECT      HO2    1 O2  
END
HET    SAA             22
HETSYN     SAA (S)-2-HYDROXY-2-PHENYLPROPIONIC ACID;(S)-ALPHA-
HETSYN   2 SAA METHYLMANDELIC ACID
HETNAM     SAA (S)-ATROLACTIC ACID
FORMUL      SAA    C9 H10 O3

RESIDUE   SAB     35
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     3 C1   N    O7  
CONECT      O7     1 C7  
CONECT      N      3 C7   C1'  HN  
CONECT      C1'    4 N    C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  N4' 1H4' 2H4' 
CONECT      N4'    3 C4' 1HN4 2HN4 
CONECT      S      4 C4   O1S  O2S  N3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      N3S    3 S   1HN3 2HN3 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN     1 N   
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1HN4    1 N4' 
CONECT     2HN4    1 N4' 
CONECT     1HN3    1 N3S 
CONECT     2HN3    1 N3S 
END
HET    SAB             35
HETNAM     SAB 4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE
FORMUL      SAB    C11 H17 N3 O3 S1

RESIDUE   SAC     19
CONECT      C1A    3 C2A  OAC  N   
CONECT      C2A    4 C1A 1H2A 2H2A 3H2A 
CONECT      OAC    1 C1A 
CONECT      N      3 C1A  CA   HN  
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  1HB  2HB  
CONECT      OG     2 CB   HOG 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HOG    1 OG  
END
HET    SAC             19
HETNAM     SAC N-ACETYL-SERINE
FORMUL      SAC    C5 H9 N1 O4

RESIDUE   SAD     70
CONECT     AP      4AO1  AO2  AO5*  C3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      C3     4AP   NP   1H3  2H3  
CONECT     NP      4 C3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     2NP   2HON 
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NC2  NH1* 
CONECT     NC2     3NC1* NSE1 NN3  
CONECT     NN3     2NC2  NC4  
CONECT     NC4     3NN3  NC5  NC6  
CONECT     NC5     3NC4  NSE1  HN5 
CONECT     NSE1    2NC2  NC5  
CONECT     NC6     3NC4  NO6  NN6  
CONECT     NO6     1NC6  
CONECT     NN6     3NC6  NH61 NH62 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     2HON    1NO2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT      HN5    1NC5  
CONECT     NH61    1NN6  
CONECT     NH62    1NN6  
END
HET    SAD             70
HETNAM     SAD BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE
HETNAM   2 SAD DINUCLEOTIDE
FORMUL      SAD    C20 H27 N7 O13 P2 SE1

RESIDUE   SAE     68
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     2NP   2HON 
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NC2  NH1* 
CONECT     NC2     3NC1* NSE1 NN3  
CONECT     NN3     2NC2  NC4  
CONECT     NC4     3NN3  NC5  NC6  
CONECT     NC5     3NC4  NSE1  HN5 
CONECT     NSE1    2NC2  NC5  
CONECT     NC6     3NC4  NO6  NN6  
CONECT     NO6     1NC6  
CONECT     NN6     3NC6  NH61 NH62 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     2HON    1NO2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT      HN5    1NC5  
CONECT     NH61    1NN6  
CONECT     NH62    1NN6  
END
HET    SAE             68
HETNAM     SAE SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
FORMUL      SAE    C19 H25 N7 O14 P2 SE1

RESIDUE   SAF     27
CONECT      C1     3 C40  H1   C6  
CONECT      C3     3 C4   C40  H3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      O4     2 C4   H4  
CONECT      N2     3 C7   C8   C9  
CONECT      C7     4 N2  1H7C 2H7C 3H7C 
CONECT      C8     4 N2  1H8C 2H8C 3H8C 
CONECT      C9     4 N2   C10  C40  H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C40    3 C1   C3   C9  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H4     1 O4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    SAF             27
HETNAM     SAF 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL
FORMUL      SAF    C10 H15 N1 O1

RESIDUE   SAH     46
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   C5* 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      C5*    4 SD   C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HXT    1 OXT 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    SAH             46
HETNAM     SAH S-ADENOSYL-L-HOMOCYSTEINE
FORMUL      SAH    C14 H20 N6 O5 S1

RESIDUE   SAI     46
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB  SE   1HG  2HG  
CONECT     SE      2 CG   C5* 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      C5*    4SE    C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HXT    1 OXT 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    SAI             46
HETNAM     SAI S-ADENOSYL-L-HOMOSELENOCYSTEINE
FORMUL      SAI    C14 H20 N6 O5 SE1

RESIDUE   SAL     16
CONECT      C1'    3 C1   O1'  O2' 
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1' 'HO2 
CONECT      C1     3 C1'  C6   C2  
CONECT      C2     3 C1   C3   O2  
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      O2     2 C2   HO2 
CONECT     'HO2    1 O2' 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HO2    1 O2  
END
HET    SAL             16
HETSYN     SAL SALICYLIC ACID
HETNAM     SAL 2-HYDROXYBENZOIC ACID
FORMUL      SAL    C7 H6 O3

RESIDUE   SAM     49
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     3 CG   CE   C5* 
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C5*    4 SD   C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    SAM             49
HETNAM     SAM S-ADENOSYLMETHIONINE
FORMUL      SAM    C15 H22 N6 O5 S1

RESIDUE   SAN     19
CONECT      C1     3 C2   C6   N1  
CONECT      N1     3 C1  1HN1 2HN1 
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      S      4 C4   O1   O2   N2  
CONECT      N2     3 S   1HN2 2HN2 
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    SAN             19
HETNAM     SAN SULFANILAMIDE
FORMUL      SAN    C6 H8 N2 O2 S1

RESIDUE   SAP     47
CONECT      PG     4 O3B  S1G  O2G  O3G 
CONECT      S1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOA    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    SAP             47
HETNAM     SAP ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
FORMUL      SAP    C10 H16 N5 O12 P3 S1

RESIDUE   SAR     13
CONECT      N      3 CA   CN   HN  
CONECT      CA     4 N    C   1HA  2HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CN     4 N   1HN  2HN  3HN  
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
xxCONECT      HXT    1 OXT 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
END
HET    SAR             13
HETNAM     SAR SARCOSINE
FORMUL      SAR    C3 H7 N1 O2

RESIDUE   SAS     42
CONECT      C1     3 C2   N1   N2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N1   H5  
CONECT      N1     2 C1   C5  
CONECT      N2     3 C1   S1   HN2 
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  N3  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C6   C10  H11 
CONECT      N3     2 C9   N4  
CONECT      N4     2 N3   C12 
CONECT      C12    3 N4   C13  C17 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C18 
CONECT      C15    3 C14  C16  O3  
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C12  C16  H17 
CONECT      C18    3 C14  O4   O5  
CONECT      O3     2 C15  HO3 
CONECT      O4     1 C18 
CONECT      O5     2 C18  HO5 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN2    1 N2  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      HO3    1 O3  
xxCONECT      HO5    1 O5  
END
HET    SAS             42
HETSYN     SAS SULFASALAZINE
HETNAM     SAS 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)
HETNAM   2 SAS AZO)BENZOIC ACID
FORMUL      SAS    C18 H14 N4 O5 S1

RESIDUE   SAZ     41
CONECT      C01    4 N35  C03  C02  H01 
CONECT      C02    4 C01  C05 1H02 2H02 
CONECT      C03    4 C01  C07 1H03 2H03 
CONECT      C05    3 C02  C25  H05 
CONECT      C07    4 C03  C25 1H07 2H07 
CONECT      C08    3 C13  C09  H08 
CONECT      C09    4 C08  C10 1H09 2H09 
CONECT      C10    4 C09  N35 1H10 2H10 
CONECT      C13    3 C08  C16  C17 
CONECT      C16    4 C13 1H16 2H16 3H16 
CONECT      C17    4 C13 1H17 2H17 3H17 
CONECT      C25    3 C05  C07  C26 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      N35    4 C01  C10  C36  H35 
CONECT      C36    4 N35 1H36 2H36 3H36 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H08    1 C08 
CONECT     1H09    1 C09 
CONECT     2H09    1 C09 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H35    1 N35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H01    1 C01 
CONECT     1H02    1 C02 
CONECT     2H02    1 C02 
CONECT      H05    1 C05 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H07    1 C07 
CONECT     2H07    1 C07 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
END
HET    SAZ             41
HETSYN     SAZ (4S)-7-AZABISABOLENE; S-AZABISABOLENE
HETNAM     SAZ (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-
HETNAM   2 SAZ ENAMINIUM
FORMUL      SAZ    C14 H26 N1 1+

RESIDUE   SB       1
CONECT     SB      0
END
HET    SB               1
HETNAM     SB  ANTIMONY (III) ION
FORMUL      SB     SB1 3+

RESIDUE   SB1     70
CONECT      N1     3 C2   C21  C25 
CONECT      C2     3 N1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     1 C3  
CONECT      C4     4 C3   C5   C26  C27 
CONECT      C5     4 C4   O6  1H5  2H5  
CONECT      O6     2 C5   C7  
CONECT      C7     3 O6   C8   O7  
CONECT      O7     1 C7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  O19 1H18 2H18 
CONECT      O19    2 C18  C20 
CONECT      C20    3 O19  C21  O20 
CONECT      O20    1 C20 
CONECT      C21    4 N1   C20  C22  H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 N1   C24 1H25 2H25 
CONECT      C26    4 C4  1H26 2H26 3H26 
CONECT      C27    4 C4  1H27 2H27 3H27 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    SB1             70
HETNAM     SB1 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-
HETNAM   2 SB1 TETRAOXOBICYCLO[19.4.0] PENTACOSANE
FORMUL      SB1    C24 H39 N1 O6

RESIDUE   SB2     43
CONECT      O2     1 S1  
CONECT      C1     4 S1  1H1  2H1  3H1  
CONECT      S1     3 O2   C1   CA3 
CONECT      CA1    3 CA2  CA6  HA1 
CONECT      CA2    3 CA1  CA3  HA2 
CONECT      CA3    3 S1   CA2  CA4 
CONECT      CA4    3 CA3  CA5  HA4 
CONECT      CA5    3 CA4  CA6  HA5 
CONECT      CA6    3 CA1  CA5  CC2 
CONECT      NB1    2 CB2  CB6 
CONECT      CB2    3 NB1  CB3  HB2 
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB4    3 CB3  CB5  CC5 
CONECT      CB5    3 CB4  CB6  HB5 
CONECT      CB6    3 NB1  CB5  HB6 
CONECT      NC1    3 CC2  CC5  HN1 
CONECT      CC2    3 CA6  NC1  NC3 
CONECT      NC3    2 CC2  CC4 
CONECT      CC4    3 NC3  CC5  CD6 
CONECT      CC5    3 CB4  NC1  CC4 
CONECT      CD1    3 CD2  CD6  HD1 
CONECT      CD2    3 CD1  CD3  HD2 
CONECT      CD3    3 CD2  CD4  FD3 
CONECT      CD4    3 CD3  CD5  HD4 
CONECT      CD5    3 CD4  CD6  HD5 
CONECT      CD6    3 CC4  CD1  CD5 
CONECT      FD3    1 CD3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HA1    1 CA1 
CONECT      HA2    1 CA2 
CONECT      HA4    1 CA4 
CONECT      HA5    1 CA5 
CONECT      HB2    1 CB2 
CONECT      HB3    1 CB3 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HN1    1 NC1 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HD4    1 CD4 
CONECT      HD5    1 CD5 
END
HET    SB2             43
HETNAM     SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H
HETNAM   2 SB2 -IMIDAZOL-4-YL]-PYRIDINE
FORMUL      SB2    C21 H16 N3 O1 F1 S1

RESIDUE   SB3     68
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   N7   C3   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C2   C6   C8  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C15 
CONECT      C8     3 N7   C9   O3  
CONECT      O3     1 C8  
CONECT      C9     3 C8   C10  O4  
CONECT      O4     1 C9  
CONECT      C10    4 C9   C11  C13  C14 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C10 1H13 2H13 3H13 
CONECT      C14    4 C10 1H14 2H14 3H14 
CONECT      C15    4 O2   C16  C24  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
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    3 C15  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      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
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    SB3             68
HETNAM     SB3 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)
HETNAM   2 SB3 -2-PIPERIDINE CARBOXYLATE
FORMUL      SB3    C28 H35 N1 O4

RESIDUE   SB4     44
CONECT      CA1    4 CA2  CA6 1H1  2H1  
CONECT      CA2    4 CA1  NA3 1H2  2H2  
CONECT      NA3    3 CA2  CA4  HN3 
CONECT      CA4    4 NA3  CA5 1H4  2H4  
CONECT      CA5    4 CA4  CA6 1H5  2H5  
CONECT      CA6    4 CA1  CA5  ND1  H6  
CONECT      CB1    3 CB2  CB6  HB1 
CONECT      CB2    3 CB1  CB3  HB2 
CONECT      CB3    3 CB2  CB4  FB7 
CONECT      CB4    3 CB3  CB5  HB4 
CONECT      CB5    3 CB4  CB6  HB5 
CONECT      CB6    3 CB1  CB5  CD4 
CONECT      FB7    1 CB3 
CONECT      CC1    3 CC2  CC6  HC1 
CONECT      CC2    3 CC1  NC3  CD5 
CONECT      NC3    2 CC2  CC4 
CONECT      CC4    3 NC3  NC5  NC7 
CONECT      NC5    2 CC4  CC6 
CONECT      CC6    3 CC1  NC5  HC6 
CONECT      NC7    3 CC4 1HN7 2HN7 
CONECT      ND1    3 CA6  CD2  CD5 
CONECT      CD2    3 ND1  ND3  H2  
CONECT      ND3    2 CD2  CD4 
CONECT      CD4    3 CB6  ND3  CD5 
CONECT      CD5    3 CC2  ND1  CD4 
CONECT     1H1     1 CA1 
CONECT     2H1     1 CA1 
CONECT     1H2     1 CA2 
CONECT     2H2     1 CA2 
CONECT      HN3    1 NA3 
CONECT     1H4     1 CA4 
CONECT     2H4     1 CA4 
CONECT     1H5     1 CA5 
CONECT     2H5     1 CA5 
CONECT      H6     1 CA6 
CONECT     1HN7    1 NC7 
CONECT     2HN7    1 NC7 
CONECT      H2     1 CD2 
CONECT      HB1    1 CB1 
CONECT      HB2    1 CB2 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HC1    1 CC1 
CONECT      HC6    1 CC6 
END
HET    SB4             44
HETSYN     SB4 SB220025
HETNAM     SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-
HETNAM   2 SB4 PYRIMIDINYL)-IMIDAZOLE
FORMUL      SB4    C18 H19 N6 F1

RESIDUE   SB5     39
CONECT      FA1    1 CA2 
CONECT      CA1    3 CA2  CA6 HCA1 
CONECT      CA2    3 FA1  CA1  CA3 
CONECT      CA3    3 CA2  CA4 HCA3 
CONECT      CA4    3 CA3  CA5 HCA4 
CONECT      CA5    3 CA4  CA6  CC3 
CONECT      CA6    3 CA1  CA5 HCA6 
CONECT      CB1    3 NB2  CB6 HCB1 
CONECT      NB2    2 CB1  CB3 
CONECT      CB3    3 NB2  NB4  NB7 
CONECT      NB4    2 CB3  CB5 
CONECT      CB5    3 NB4  CB6  CC2 
CONECT      CB6    3 CB1  CB5 HCB6 
CONECT      NB7    3 CB3 1HN7 2HN7 
CONECT      NC1    3 CC2  CC5  CD1 
CONECT      CC2    3 CB5  NC1  CC3 
CONECT      CC3    3 CA5  CC2  NC4 
CONECT      NC4    2 CC3  CC5 
CONECT      CC5    3 NC1  NC4 HCC5 
CONECT      CD1    4 NC1  CE1 1HCD 2HCD 
CONECT      CE1    4 CD1  CE2  CE3 HCE1 
CONECT      CE2    4 CE1  CE3 1HC2 2HC2 
CONECT      CE3    4 CE1  CE2 1HC3 2HC3 
CONECT     1HN7    1 NB7 
CONECT     2HN7    1 NB7 
CONECT     HCA1    1 CA1 
CONECT     HCA3    1 CA3 
CONECT     HCA4    1 CA4 
CONECT     HCA6    1 CA6 
CONECT     HCC5    1 CC5 
CONECT     HCB1    1 CB1 
CONECT     HCB6    1 CB6 
CONECT     1HCD    1 CD1 
CONECT     2HCD    1 CD1 
CONECT     HCE1    1 CE1 
CONECT     1HC3    1 CE3 
CONECT     2HC3    1 CE3 
CONECT     1HC2    1 CE2 
CONECT     2HC2    1 CE2 
END
HET    SB5             39
HETNAM     SB5 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-
HETNAM   2 SB5 PYRIMIDINYL)IMIDAZOLE
FORMUL      SB5    C17 H16 N5 F1

RESIDUE   SB6     38
CONECT      FA1    1 CA2 
CONECT      CA1    3 CA2  CA6 HCA1 
CONECT      CA2    3 FA1  CA1  CA3 
CONECT      CA3    3 CA2  CA4 HCA3 
CONECT      CA4    3 CA3  CA5 HCA4 
CONECT      CA5    3 CA4  CA6  CC3 
CONECT      CA6    3 CA1  CA5 HCA6 
CONECT      CB1    3 NB2  CB6 HCB1 
CONECT      NB2    2 CB1  CB3 
CONECT      CB3    3 NB2  CB4 HCB3 
CONECT      CB4    3 CB3  CB5 HCB4 
CONECT      CB5    3 CB4  CB6  CC2 
CONECT      CB6    3 CB1  CB5 HCB6 
CONECT      NC1    3 CC2  CC5  CD1 
CONECT      CC2    3 CB5  NC1  CC3 
CONECT      CC3    3 CA5  CC2  NC4 
CONECT      NC4    2 CC3  CC5 
CONECT      CC5    3 NC1  NC4 HCC5 
CONECT      CD1    4 NC1  CE1 1HCD 2HCD 
CONECT      CE1    4 CD1  CE2  CE3 HCE1 
CONECT      CE2    4 CE1  CE3 1HE2 2HE2 
CONECT      CE3    4 CE1  CE2 1HE3 2HE3 
CONECT     HCB1    1 CB1 
CONECT     HCB3    1 CB3 
CONECT     HCB4    1 CB4 
CONECT     HCB6    1 CB6 
CONECT     HCA1    1 CA1 
CONECT     HCA3    1 CA3 
CONECT     HCA4    1 CA4 
CONECT     HCA6    1 CA6 
CONECT     HCC5    1 CC5 
CONECT     1HCD    1 CD1 
CONECT     2HCD    1 CD1 
CONECT     HCE1    1 CE1 
CONECT     1HE2    1 CE2 
CONECT     2HE2    1 CE2 
CONECT     1HE3    1 CE3 
CONECT     2HE3    1 CE3 
END
HET    SB6             38
HETSYN     SB6 SB216995; PYRIDINYLIMIDAZOLE
HETNAM     SB6 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)
HETNAM   2 SB6 -IMIDAZOLE
FORMUL      SB6    C18 H16 N3 F1

RESIDUE   SB7     28
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C7   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C3   C8  1H7  2H7  
CONECT      C8     4 C7   C11 1H8  2H8  
CONECT      C11    4 C8   N14 1H11 2H11 
CONECT      N14    3 C11  C24  O22 
CONECT      O22    2 N14  H22 
CONECT      C24    4 N14  O25 1H24 2H24 
CONECT      O25    2 C24  H25 
CONECT      H25    1 O25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H22    1 O22 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
END
HET    SB7             28
HETSYN     SB7 SB-485345
HETNAM     SB7 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL
FORMUL      SB7    C10 H15 N1 O2

RESIDUE   SB8     36
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   O24  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C2   O8   C9  
CONECT      O8     1 C7  
CONECT      C9     3 C7   C14  C10 
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      O24    2 C4   C25 
CONECT      C25    4 O24  C26 1H25 2H25 
CONECT      C26    4 C25  N29 1H26 2H26 
CONECT      N29    3 C26  O32  C34 
CONECT      O32    2 N29  H32 
CONECT      C34    3 N29  O35  H34 
CONECT      O35    1 C34 
CONECT      H32    1 O32 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H34    1 C34 
END
HET    SB8             36
HETSYN     SB8 SB-543668
HETNAM     SB8 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE
FORMUL      SB8    C16 H15 N1 O4

RESIDUE   SB9     28
CONECT      C1     3 C7   N2   C6  
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   C11  C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1  1H7  2H7  3H7  
CONECT      C11    4 C3   C12 1H11 2H11 
CONECT      C12    4 C11  C15 1H12 2H12 
CONECT      C15    4 C12  N18 1H15 2H15 
CONECT      N18    3 C15  O21  C23 
CONECT      O21    2 N18  H21 
CONECT      C23    3 N18  O24  H23 
CONECT      O24    1 C23 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H21    1 O21 
CONECT      H23    1 C23 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    SB9             28
HETSYN     SB9 SB-505684
HETNAM     SB9 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE
FORMUL      SB9    C10 H14 N2 O2

RESIDUE   SBA     65
CONECT      C5     3 C6   C4   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C6   C2   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C5   C3   H4  
CONECT      C7     4 C1   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   O27  N10 
CONECT      O27    1 C9  
CONECT      N10    3 C9   C11  HNA 
CONECT      C11    4 N10  C12  C19  H11 
CONECT      C12    3 C11  N13  O28 
CONECT      N13    3 C12  C14  HND 
CONECT      C14    4 N13  C15  C23  H14 
CONECT      C15    4 C14  O29  C16  H15 
CONECT      C23    4 C14  C24 1H23 2H23 
CONECT      C24    4 C23  C25  C26  H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24 1H26 2H26 3H26 
CONECT      C19    4 C11  C20 1H19 2H19 
CONECT      C20    4 C19  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      O28    1 C12 
CONECT      O29    2 C15  HOT 
CONECT      C16    4 C15  O17 1H16 2H16 
CONECT      O17    2 C16  C18 
CONECT      C18    4 O17 1H18 2H18 3H18 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HNA    1 N10 
CONECT      H11    1 C11 
CONECT      HND    1 N13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      HOT    1 O29 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    SBA             65
HETNAM     SBA CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL
HETNAM   2 SBA METHOXYMETHYLKETONE
FORMUL      SBA    C22 H36 N2 O5

RESIDUE   SBB     47
CONECT      C01    3 C02  C06  HC1 
CONECT      C02    3 C01  C03  HC2 
CONECT      C03    3 C02  C04  S14 
CONECT      C04    3 C03  C05  HC4 
CONECT      C05    3 C04  C06  HC5 
CONECT      C06    3 C01  C05  C07 
CONECT      C07    3 C06  O08  N09 
CONECT      O08    1 C07 
CONECT      N09    3 C07  C10  HN9 
CONECT      C10    4 N09  C11 1H10 2H10 
CONECT      C11    4 C10  C12  C25  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      S14    4 C03  N15  O16  O17 
CONECT      N15    3 S14 1H15 2H15 
CONECT      O16    1 S14 
CONECT      O17    1 S14 
CONECT      C18    3 C19  C20  H18 
CONECT      C19    3 C18  N21  H19 
CONECT      C20    3 C18  C22  C23 
CONECT      N21    3 C19  C22  H21 
CONECT      C22    3 C20  N21  C24 
CONECT      C23    3 C20  C25  H23 
CONECT      C24    3 C22  C26  H24 
CONECT      C25    3 C11  C23  C26 
CONECT      C26    3 C24  C25  H26 
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT      HC1    1 C01 
CONECT      HC2    1 C02 
CONECT      HC4    1 C04 
CONECT      HC5    1 C05 
CONECT      HN9    1 N09 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H21    1 N21 
END
HET    SBB             47
HETNAM     SBB N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE
FORMUL      SBB    C19 H21 N3 O3 S1

RESIDUE   SBC     37
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   H5  
CONECT      C6     3 C1   C5   S22 
CONECT      N7     3 C3   C8   N11 
CONECT      C8     3 N7   C9   C12 
CONECT      C9     3 C8   C10  C13 
CONECT      C10    3 C9   N11  C19 
CONECT      N11    2 N7   C10 
CONECT      C12    3 C8   C15  C16 
CONECT      C13    3 C9   C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C12  C14  N17 
CONECT      C16    3 C12  N18  H16 
CONECT      N17    3 C15  N18  H17 
CONECT      N18    2 C16  N17 
CONECT      C19    3 C10  N20  O21 
CONECT      N20    3 C19 1H20 2H20 
CONECT      O21    1 C19 
CONECT      S22    4 C6   O23  O24  N25 
CONECT      O23    1 S22 
CONECT      O24    1 S22 
CONECT      N25    3 S22 1H25 2H25 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H14    1 C14 
CONECT      H17    1 N17 
CONECT     1H20    1 N20 
CONECT     2H20    1 N20 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
END
HET    SBC             37
HETSYN     SBC 1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-
HETSYN   2 SBC DIPYRAZOLE-3-CARBOXYLIC ACID AMIDE
HETNAM     SBC 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]
HETNAM   2 SBC INDAZOLE-3-CARBOXAMIDE
FORMUL      SBC    C15 H12 N6 O3 S1

RESIDUE   SBD     48
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   O3  1HB  2HB  
CONECT      O3     2 CB   B   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      N13    3 C12  C14  HN3 
CONECT      C12    4 N13  C11  B    H12 
CONECT      C11    4 C12  C1  1H11 2H11 
CONECT      C1     3 C11  C10  C2  
CONECT      C10    3 C1   C5   C9  
CONECT      C5     3 C10  C4   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C5   C3   H4  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT      B      4 O3   C12  O1   O2  
CONECT      C14    3 N13  O15  C16 
CONECT      O15    1 C14 
CONECT      C16    4 C14 1H16 2H16 3H16 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT      HN3    1 N13 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
END
HET    SBD             48
HETNAM     SBD D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
FORMUL      SBD    C17 H22 N2 O6 B1 1-

RESIDUE   SBE     11
CONECT      BD     3 OE3  OE2  OE1 
CONECT      OE1    2 BD   CZ1 
CONECT      OE2    2 BD   CZ2 
CONECT      OE3    2 BD   HE3 
CONECT      CZ1    4 OE1  CZ2 2HZ1 3HZ1 
CONECT      CZ2    4 OE2  CZ1 2HZ2 3HZ2 
CONECT      HE3    1 OE3 
CONECT     2HZ2    1 CZ2 
CONECT     3HZ2    1 CZ2 
CONECT     2HZ1    1 CZ1 
CONECT     3HZ1    1 CZ1 
END
HET    SBE             11
HETNAM     SBE 1,3,2-DIOXABOROLAN-2-OL
FORMUL      SBE    C2 H5 O3 B1

RESIDUE   SBG     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG  1HBC 2HBC 
CONECT      OG     2 CB   P1  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      O2     1 P1  
CONECT      P1     4 OG   O2   O1   C1  
CONECT      O1     2 P1   H1  
CONECT      C1     4 P1  1H1C 2H1C 3H1C 
CONECT      OXT    2 C    HOT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HOT    1 OXT 
xxCONECT      H1     1 O1  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
END
HET    SBG             21
HETSYN     SBG METHYL PHOSPHONATE-L-SERINE
HETNAM     SBG O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE
FORMUL      SBG    C4 H10 N1 O5 P1

RESIDUE   SBH     29
CONECT      O1     1 P1  
CONECT      O2     2 P1   HO2 
CONECT      O3     2 P1   HO3 
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O4     2 P1   P2  
CONECT      O5     1 P2  
CONECT      O6     2 P2   HO6 
CONECT      P2     4 O4   O5   O6   O7  
CONECT      O7     2 P2   C1  
CONECT      C1     4 O7   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C5   O8  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C3  BR1  1H5  2H5  
CONECT      O8     2 C3   HO8 
CONECT     BR1     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO8    1 O8  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      HO6    1 O6  
xxCONECT      HO2    1 O2  
xxCONECT      HO3    1 O3  
END
HET    SBH             29
HETNAM     SBH (S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL DIPHOSPHATE
FORMUL      SBH    C5 H13 O8 BR1 P2

RESIDUE   SBI     26
CONECT      C1     3 C2   C11  F1  
CONECT      F1     1 C1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C10  O1  
CONECT      O1     2 C4   C5  
CONECT      C5     4 O1   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C9   N1   C10 
CONECT      C9     3 C7   N2   O3  
CONECT      O3     1 C9  
CONECT      N2     3 C9   C8   HN2 
CONECT      C8     3 N2   N1   O2  
CONECT      O2     1 C8  
CONECT      N1     3 C7   C8   HN1 
CONECT      C10    3 C4   C7   C11 
CONECT      C11    3 C1   C10  H11 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      H11    1 C11 
END
HET    SBI             26
HETNAM     SBI SORBINIL
FORMUL      SBI    C11 H9 N2 O3 F1

RESIDUE   SBL     48
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   O3  1HB  2HB  
CONECT      O3     2 CB   B   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      N13    3 C12  C14  HN3 
CONECT      C12    4 N13  C11  B    H12 
CONECT      C11    4 C12  C1  1H11 2H11 
CONECT      C1     3 C11  C10  C2  
CONECT      C10    3 C1   C5   C9  
CONECT      C5     3 C10  C4   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C5   C3   H4  
CONECT      O1     2 B    HO1 
CONECT      O2     2 B    HO2 
CONECT      B      4 O3   C12  O1   O2  
CONECT      C14    3 N13  O15  C16 
CONECT      O15    1 C14 
CONECT      C16    4 C14 1H16 2H16 3H16 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT      HN3    1 N13 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
END
HET    SBL             48
HETNAM     SBL L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
FORMUL      SBL    C17 H22 N2 O6 B1 1-

RESIDUE   SBN     34
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   N1  
CONECT      C3     3 C2   C4   C13 
CONECT      C4     3 C3   C5   S   
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      S      4 C4   O1   O2   C7  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      C7     3 S    C8   C12 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  C15 
CONECT      C12    3 C7   C11  H12 
CONECT      N2     1 C13 
CONECT      C13    2 C3   N2  
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C14    4 C9  1H14 2H14 3H14 
CONECT      C15    4 C11 1H15 2H15 3H15 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H8     1 C8  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
END
HET    SBN             34
HETNAM     SBN 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE
FORMUL      SBN    C15 H14 N2 O2 S1

RESIDUE   SBO      7
CONECT     SB      3 O1   O2   O3  
CONECT      O1     2SB   1H1  
CONECT      O2     2SB   1H2  
CONECT      O3     2SB   1H3  
CONECT     1H1     1 O1  
CONECT     1H2     1 O2  
CONECT     1H3     1 O3  
END
HET    SBO              7
HETNAM     SBO TRIHYDROXYANTIMONITE(III)
FORMUL      SBO    H3 O3 SB1

RESIDUE   SBP     28
CONECT      BD     3 OE1  OE3  OE2 
CONECT      OE1    2 BD   CZ1 
CONECT      OE2    2 BD   CZ2 
CONECT      OE3    2 BD   CZ3 
CONECT      CZ2    4 OE2  CZ3 2HZ2 3HZ2 
CONECT      CZ3    4 OE3  CZ2 2HZ3 3HZ3 
CONECT      CZ1    4 OE1  CH  2HZ1 3HZ1 
CONECT      CH     4 CZ1  CQ  2HH  3HH  
CONECT      CQ     4 CH   NI  2HQ  3HQ  
CONECT      NI     3 CQ   CK   HI  
CONECT      CK     3 NI   NL1  NL2 
CONECT      NL1    3 CK  1HL1 2HL1 
CONECT      NL2    3 CK  1HL2 2HL2 
CONECT     1HL1    1 NL1 
CONECT     2HL1    1 NL1 
CONECT     1HL2    1 NL2 
CONECT     2HL2    1 NL2 
CONECT      HI     1 NI  
CONECT     2HQ     1 CQ  
CONECT     3HQ     1 CQ  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
CONECT     2HZ1    1 CZ1 
CONECT     3HZ1    1 CZ1 
CONECT     2HZ3    1 CZ3 
CONECT     3HZ3    1 CZ3 
CONECT     2HZ2    1 CZ2 
CONECT     3HZ2    1 CZ2 
END
HET    SBP             28
HETNAM     SBP [3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE
FORMUL      SBP    C6 H15 N3 O3 B1

RESIDUE   SBR     47
CONECT      C01    4 C02  N17 1HC1 2HC1 
CONECT      C02    4 C01  C03  C26  HC2 
CONECT      C03    4 C02  N04 1HC3 2HC3 
CONECT      N04    3 C03  C05  HN4 
CONECT      C05    3 N04  O06  C07 
CONECT      O06    1 C05 
CONECT      C07    3 C05  C08  C12 
CONECT      C08    3 C07  C09  HC8 
CONECT      C09    3 C08  C10  HC9 
CONECT      C10    3 C09  C11  S13 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C07  C11  H12 
CONECT      S13    4 C10  O14  O15  NP6 
CONECT      O14    1 S13 
CONECT      O15    1 S13 
CONECT      NP6    3 S13 1HN6 2HN6 
CONECT      N17    3 C01  C18  C20 
CONECT      C18    3 N17  C19  H18 
CONECT      C19    3 C18  C25  H19 
CONECT      C20    3 N17  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 C19  C20  C24 
CONECT      C26    4 C02 1H26 2H26 3H26 
CONECT     1HN6    1 NP6 
CONECT     2HN6    1 NP6 
CONECT      HC8    1 C08 
CONECT      HC9    1 C09 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      HN4    1 N04 
CONECT     1HC3    1 C03 
CONECT     2HC3    1 C03 
CONECT      HC2    1 C02 
CONECT     1HC1    1 C01 
CONECT     2HC1    1 C01 
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     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    SBR             47
HETNAM     SBR (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-
HETNAM   2 SBR BENZAMIDE
FORMUL      SBR    C19 H21 N3 O3 S1

RESIDUE   SBS     47
CONECT      C01    4 C02  NP7 1HC1 2HC1 
CONECT      C02    4 C01  C03  C26  HC2 
CONECT      C03    4 C02  N04 1HC3 2HC3 
CONECT      N04    3 C03  C05  HN4 
CONECT      C05    3 N04  O06  C07 
CONECT      O06    1 C05 
CONECT      C07    3 C05  C08  C12 
CONECT      C08    3 C07  C09  HC8 
CONECT      C09    3 C08  C10  HC9 
CONECT      C10    3 C09  C11  S13 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C07  C11  H12 
CONECT      S13    4 C10  O14  O15  NP6 
CONECT      O14    1 S13 
CONECT      O15    1 S13 
CONECT      NP6    3 S13 1HN6 2HN6 
CONECT      NP7    3 C01  C18  C20 
CONECT      C18    3 NP7  C19  H18 
CONECT      C19    3 C18  C25  H19 
CONECT      C20    3 NP7  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 C19  C20  C24 
CONECT      C26    4 C02 1H26 2H26 3H26 
CONECT     1HN6    1 NP6 
CONECT     2HN6    1 NP6 
CONECT      HC8    1 C08 
CONECT      HC9    1 C09 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      HN4    1 N04 
CONECT     1HC3    1 C03 
CONECT     2HC3    1 C03 
CONECT      HC2    1 C02 
CONECT     1HC1    1 C01 
CONECT     2HC1    1 C01 
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     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    SBS             47
HETNAM     SBS (S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-
HETNAM   2 SBS BENZAMIDE
FORMUL      SBS    C19 H21 N3 O3 S1

RESIDUE   SBT     15
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   OH   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      OH     2 C2   HO  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      HO     1 OH  
END
HET    SBT             15
HETNAM     SBT 2-BUTANOL
FORMUL      SBT    C4 H10 O1

RESIDUE   SBU     13
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    SBU             13
HETNAM     SBU SEC-BUTYL GROUP
FORMUL      SBU    C4 H9

RESIDUE   SBX     74
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   N7   C3   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C2   C6   C8  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C15 
CONECT      C8     3 N7   C9   O3  
CONECT      O3     1 C8  
CONECT      C9     3 C8   C10  O4  
CONECT      O4     1 C9  
CONECT      C10    4 C9   C11  C13  C14 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C13    4 C10 1H13 2H13 3H13 
CONECT      C14    4 C10 1H14 2H14 3H14 
CONECT      C15    4 O2   C16  C24  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
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 C15  C25  C29  H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C24  C28 1H29 2H29 
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    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     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
END
HET    SBX             74
HETNAM     SBX 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-
HETNAM   2 SBX DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE
FORMUL      SBX    C28 H41 N1 O4

RESIDUE   SBZ     30
CONECT      BD     3 OE1  OE3  OE2 
CONECT      OE1    2 BD   CZ1 
CONECT      OE2    2 BD   CZ2 
CONECT      OE3    2 BD   CZ3 
CONECT      CZ2    4 OE2  CZ3 2HZ2 3HZ2 
CONECT      CZ3    4 OE3  CZ2 2HZ3 3HZ3 
CONECT      CZ1    4 OE1  CH  2HZ1 3HZ1 
CONECT      CH     3 CZ1  CQ2  CQ1 
CONECT      CQ1    3 CH   HQ1  CI1 
CONECT      CQ2    3 CH   CI2  HQ2 
CONECT      CI1    3 CQ1  CK   HI1 
CONECT      CI2    3 CQ2  CK   HI2 
CONECT      CK     3 CI1  CI2  CL  
CONECT      CL     3 CK   NM1  NM2 
CONECT      NM1    3 CL  2HM1 3HM1 
CONECT      NM2    3 CL  2HM2 3HM2 
CONECT     2HM1    1 NM1 
CONECT     3HM1    1 NM1 
CONECT     2HM2    1 NM2 
CONECT     3HM2    1 NM2 
CONECT      HI2    1 CI2 
CONECT      HQ2    1 CQ2 
CONECT      HQ1    1 CQ1 
CONECT      HI1    1 CI1 
CONECT     2HZ1    1 CZ1 
CONECT     3HZ1    1 CZ1 
CONECT     2HZ3    1 CZ3 
CONECT     3HZ3    1 CZ3 
CONECT     2HZ2    1 CZ2 
CONECT     3HZ2    1 CZ2 
END
HET    SBZ             30
HETNAM     SBZ [4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE
FORMUL      SBZ    C10 H14 N2 O3 B1

RESIDUE   SC      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  1HN4 2HN4 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  S2P  O3P 
CONECT      O1P    2 P   1HOP 
CONECT      S2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     1HOP    1 O1P 
xxCONECT     3HOP    1 O3P 
END
HET    SC              34
HETNAM     SC  2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE
FORMUL      SC     C9 H14 N3 O6 P1 S1

RESIDUE   SC1     41
CONECT      C1     3 C6   C2   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C2   O1   C4   H3  
CONECT      C4     4 C3   C5   O2   H4  
CONECT      C5     4 C4   O3   C6   H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     3 C1   O4   O5  
CONECT      O1     2 C3   P1  
CONECT      O2     2 C4   HO2 
CONECT      O3     2 C5   C8  
CONECT      O4     1 C7  
CONECT      O5     2 C7   HO5 
CONECT      P1     4 O1   O6   O7   O8  
CONECT      O6     1 P1  
CONECT      O7     2 P1   HO7 
CONECT      O8     2 P1   HO8 
CONECT      C8     4 O3   C9   C10  P2  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    3 C8   O9   O10 
CONECT      O9     1 C10 
CONECT      O10    2 C10  H10 
CONECT      P2     4 C8   O11  O12  O13 
CONECT      O11    2 P2   H11 
CONECT      O12    1 P2  
CONECT      O13    2 P2   H13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
xxCONECT      HO7    1 O7  
xxCONECT      HO8    1 O8  
CONECT      H4     1 C4  
CONECT      HO2    1 O2  
xxCONECT      HO5    1 O5  
xxCONECT      H10    1 O10 
xxCONECT      H11    1 O11 
xxCONECT      H13    1 O13 
END
HET    SC1             41
HETNAM     SC1 [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-
HETNAM   2 SC1 HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC
HETNAM   3 SC1 ACID
FORMUL      SC1    C10 H16 O13 P2

RESIDUE   SC2     19
CONECT      C      3 O    OXT  CA  
CONECT      CB     4 CA   SG  1HBC 2HBC 
CONECT      CT     3 N    OT   CM  
CONECT      CA     4 C    CB   N    HA  
CONECT      N      3 CT   CA   H   
CONECT      O      2 C    HB  
CONECT      OXT    1 C   
CONECT      OT     1 CT  
CONECT      CM     4 CT  1HMC 2HMC 3HMC 
CONECT      SG     2 CB   HSG 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HB     1 O   
CONECT     1HMC    1 CM  
CONECT     2HMC    1 CM  
CONECT     3HMC    1 CM  
CONECT      HSG    1 SG  
END
HET    SC2             19
HETNAM     SC2 N-ACETYL-L-CYSTEINE
FORMUL      SC2    C5 H9 N1 O3 S1

RESIDUE   SC3     49
CONECT      N1     3 C24  C6   C2  
CONECT      C2     3 N1   N3   O25 
CONECT      N3     3 C2   C4   C26 
CONECT      C4     3 N3   C5   N9  
CONECT      C5     3 C4   C6   N7  
CONECT      C6     3 N1   C5   O23 
CONECT      N7     3 C5   C8   C16 
CONECT      C8     3 N7   N9   N10 
CONECT      N9     2 C4   C8  
CONECT      N10    3 C8   C15  C11 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 C11  N13 1H12 2H12 
CONECT      N13    4 C12  C14 1H13 2H13 
CONECT      C14    4 N13  C15 1H14 2H14 
CONECT      C15    4 N10  C14 1H15 2H15 
CONECT      C16    4 N7   C17 1H16 2H16 
CONECT      C17    3 C16  C22  C18 
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      O23    1 C6  
CONECT      C24    4 N1  1H24 2H24 3H24 
CONECT      O25    1 C2  
CONECT      C26    4 N3  1H26 2H26 3H26 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 N13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     2H13    1 N13 
END
HET    SC3             49
HETNAM     SC3 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-
HETNAM   2 SC3 PURINE-2,6-DIONE
FORMUL      SC3    C18 H23 N6 O2 1+

RESIDUE   SC4     44
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   O1  
CONECT      C4     3 C3  CL1   C5  
CONECT     CL1     1 C4  
CONECT     CL2     1 C16 
CONECT     CL3     1 C20 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   O3  
CONECT      O1     2 C3   C7  
CONECT      C7     4 O1   C8  1H7  2H7  
CONECT      C10    3 C11  C9   H10 
CONECT      C11    3 C10  C12  C14 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C8   H13 
CONECT      C8     3 C7   C13  C9  
CONECT      C9     3 C10  C8   H9  
CONECT      O3     2 C6   C21 
CONECT      C21    4 O3  1H21 2H21 3H21 
CONECT      C14    4 C11  O2  1H14 2H14 
CONECT      O2     2 C14  C15 
CONECT      C16    3CL2   C17  C15 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3CL3   C19  C15 
CONECT      C15    3 O2   C16  C20 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H9     1 C9  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
END
HET    SC4             44
HETNAM     SC4 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO
HETNAM   2 SC4 -PHENYL-OXYMETHYL]-BENZENE
FORMUL      SC4    C21 H17 O3 CL3

RESIDUE   SC5     50
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C8   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C8  1H7  2H7  3H7  
CONECT      C8     4 C4   C7   N3   H8  
CONECT      C9     4 N2   C10 1H9  2H9  
CONECT      C10    4 C9   O1   O2   H10 
CONECT      O1     2 C10  HO1 
CONECT      O2     2 C10  HO2 
CONECT      N1     3 C11  C15  HN1 
CONECT      C11    4 N1   N3   N2   H11 
CONECT      N2     3 C9   C11  HN2 
CONECT      N3     3 C8   C11  HN3 
CONECT      C12    4 C18  N4  1H12 2H12 
CONECT      N4     3 C12 1HN4 2HN4 
CONECT      C13    3 C18  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 N1   C14  C16 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C12  C13  C17 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H8     1 C8  
CONECT      HN3    1 N3  
CONECT      H11    1 C11 
CONECT      HN2    1 N2  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HN1    1 N1  
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
END
HET    SC5             50
HETSYN     SC5 SC45647
HETNAM     SC5 2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-
HETNAM   2 SC5 PHENYLETHYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL
FORMUL      SC5    C18 H26 N4 O2

RESIDUE   SCA     95
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  1HN6 2HN6 
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'  P3  
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  P1  
CONECT      P1     4 O5'  O11  O12  O6  
CONECT      O11    2 P1   HOB 
CONECT      O12    1 P1  
CONECT      O6     2 P1   P2  
CONECT      P2     4 O6   O21  O22  O7  
CONECT      O21    1 P2  
CONECT      O22    2 P2   HOM 
CONECT      O7     2 P2   CPB 
CONECT      CPB    4 O7   CPA 1HPB 2HPB 
CONECT      CPA    4 CPB  CP7  CP9  CP8 
CONECT      CP7    4 CPA  OP3  CP6  H7  
CONECT      CP9    4 CPA 1H9  2H9  3H9  
CONECT      CP8    4 CPA 1H8  2H8  3H8  
CONECT      OP3    2 CP7  HO3 
CONECT      CP6    3 CP7  OP2  NP2 
CONECT      OP2    1 CP6 
CONECT      NP2    3 CP6  CP5  HN2 
CONECT      CP5    4 NP2  CP4 1H5  2H5  
CONECT      CP4    4 CP5  CP3 1H4  2H4  
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2  HN1 
CONECT      CP2    4 NP1  CP1 1H2  2H2  
CONECT      CP1    4 CP2  S   1H1  2H1  
CONECT      P3     4 O3'  O31  O32  O33 
CONECT      O31    1 P3  
CONECT      O32    2 P3   HOW 
CONECT      O33    2 P3   HOX 
CONECT      S      2 CP1  CS1 
CONECT      CS1    3 S    OS1  CS2 
CONECT      OS1    1 CS1 
CONECT      CS2    4 CS1  CS3 1HS2 2HS2 
CONECT      CS3    4 CS2  CS4 1HS3 2HS3 
CONECT      CS4    3 CS3  OS4  OS5 
CONECT      OS4    2 CS4  HO4 
CONECT      OS5    1 CS4 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     'HO2    1 O2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      HOB    1 O11 
xxCONECT      HOM    1 O22 
CONECT     1HPB    1 CPB 
CONECT     2HPB    1 CPB 
CONECT      H7     1 CP7 
CONECT     1H9     1 CP9 
CONECT     2H9     1 CP9 
CONECT     3H9     1 CP9 
CONECT     1H8     1 CP8 
CONECT     2H8     1 CP8 
CONECT     3H8     1 CP8 
CONECT      HO3    1 OP3 
CONECT      HN2    1 NP2 
CONECT     1H5     1 CP5 
CONECT     2H5     1 CP5 
CONECT     1H4     1 CP4 
CONECT     2H4     1 CP4 
CONECT      HN1    1 NP1 
CONECT     1H2     1 CP2 
CONECT     2H2     1 CP2 
CONECT     1H1     1 CP1 
CONECT     2H1     1 CP1 
xxCONECT      HOW    1 O32 
xxCONECT      HOX    1 O33 
CONECT     1HS2    1 CS2 
CONECT     2HS2    1 CS2 
CONECT     1HS3    1 CS3 
CONECT     2HS3    1 CS3 
xxCONECT      HO4    1 OS4 
END
HET    SCA             95
HETNAM     SCA SUCCINYL-COENZYME A
FORMUL      SCA    C25 H40 N7 O19 P3 S1

RESIDUE   SCC      8
CONECT      S      1 C1  
CONECT      C1     4 S    C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    SCC              8
HETNAM     SCC THIOETHYL GROUP
FORMUL      SCC    C2 H5 S1

RESIDUE   SCD     97
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  1HN6 2HN6 
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'  P3  
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
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 1HPB 2HPB 
CONECT      CPA    4 CPB  CP7  CP9  CP8 
CONECT      CP7    4 CPA  OP3  CP6  HP7 
CONECT      CP9    4 CPA 1HP9 2HP9 3HP9 
CONECT      CP8    4 CPA 1HP8 2HP8 3HP8 
CONECT      OP3    2 CP7 3HOP 
CONECT      CP6    3 CP7  OP2  NP2 
CONECT      OP2    1 CP6 
CONECT      NP2    3 CP6  CP5 2HNP 
CONECT      CP5    4 NP2  CP4 1HP5 2HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    3 CP4  OP1  NP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2 1HNP 
CONECT      CP2    4 NP1  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  CPS 1HP1 2HP1 
CONECT      P3     4 O3'  O31  O32  O33 
CONECT      O31    1 P3  
CONECT      O32    2 P3   H32 
CONECT      O33    2 P3   H33 
CONECT      CPS    4 CP1  CS1 1HPS 2HPS 
CONECT      CS1    3 CPS  OS1  CS2 
CONECT      OS1    1 CS1 
CONECT      CS2    4 CS1  CS3 1HS2 2HS2 
CONECT      CS3    4 CS2  CS4 1HS3 2HS3 
CONECT      CS4    3 CS3  OS4  OS5 
CONECT      OS4    1 CS4 
CONECT      OS5    2 CS4 5HOS 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     'HO2    1 O2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT      H12    1 O12 
xxCONECT      H22    1 O22 
CONECT     1HPB    1 CPB 
CONECT     2HPB    1 CPB 
CONECT      HP7    1 CP7 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     3HP9    1 CP9 
CONECT     1HP8    1 CP8 
CONECT     2HP8    1 CP8 
CONECT     3HP8    1 CP8 
CONECT     3HOP    1 OP3 
CONECT     2HNP    1 NP2 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT     1HNP    1 NP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
xxCONECT      H32    1 O32 
xxCONECT      H33    1 O33 
CONECT     1HPS    1 CPS 
CONECT     2HPS    1 CPS 
CONECT     1HS2    1 CS2 
CONECT     2HS2    1 CS2 
CONECT     1HS3    1 CS3 
CONECT     2HS3    1 CS3 
CONECT     5HOS    1 OS5 
END
HET    SCD             97
HETNAM     SCD SUCCINYL(CARBADETHIA)-COENZYME A
FORMUL      SCD    C26 H42 N7 O19 P3

RESIDUE   SCG     51
CONECT      O16    1 C10 
CONECT      C10    3 O16  C9   H10 
CONECT      C9     4 C10  C1  1H9  2H9  
CONECT      C1     4 C9   C2   H1   C6  
CONECT      C6     4 C1   C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7  1H8  2H8  
CONECT      C5     4 C6   O11  H5   O4  
CONECT      O4     2 C5   C3  
CONECT      C3     3 O4   H3   C2  
CONECT      C2     3 C1   C3   C12 
CONECT      C12    3 C2   O13  O14 
CONECT      O14    2 C12  C15 
CONECT      C15    4 O14 1H15 2H15 3H15 
CONECT      O13    1 C12 
CONECT      O11    2 C5   C17 
CONECT      C17    4 O11  O22  H17  C18 
CONECT      O22    2 C17  C21 
CONECT      C21    4 O22  C23  H21  C20 
CONECT      C23    4 C21  O24 1H23 2H23 
CONECT      O24    2 C23  H24 
CONECT      C20    4 C21  C19  H20  O25 
CONECT      O25    2 C20  H25 
CONECT      C19    4 C20  C18  H19  O26 
CONECT      O26    2 C19  H26 
CONECT      C18    4 C17  C19  H18  O27 
CONECT      O27    2 C18  H27 
CONECT      H24    1 O24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H21    1 C21 
CONECT      H17    1 C17 
CONECT      H5     1 C5  
CONECT      H3     1 C3  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H1     1 C1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H18    1 C18 
CONECT      H27    1 O27 
CONECT      H19    1 C19 
CONECT      H26    1 O26 
CONECT      H20    1 C20 
CONECT      H25    1 O25 
END
HET    SCG             51
HETSYN     SCG SECOLOGANIN
HETNAM     SCG METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-
HETNAM   2 SCG OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
FORMUL      SCG    C17 H24 O10

RESIDUE   SCH     18
CONECT      N      3 CA   H    HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HXT    1 OXT 
END
HET    SCH             18
HETNAM     SCH S-METHYL THIOCYSTEINE GROUP
FORMUL      SCH    C4 H9 N1 O2 S2

RESIDUE   SCI     25
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     2 CD   CZ  
CONECT      CZ     3 NE   NH1  S   
CONECT      NH1    3 CZ  1HN1 2HN1 
CONECT      S      2 CZ   HS  
CONECT      C      3 CA   OT1  OT2 
CONECT      OT1    1 C   
CONECT      OT2    2 C    HO2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HN1    1 NH1 
CONECT     2HN1    1 NH1 
CONECT      HS     1 S   
xxCONECT      HO2    1 OT2 
END
HET    SCI             25
HETNAM     SCI L-THIOCITRULLINE
FORMUL      SCI    C6 H13 N3 O2 S1

RESIDUE   SCK     50
CONECT      O13    1 C12 
CONECT      C12    3 O13  O14  C11 
CONECT      O14    2 C12  C15 
CONECT      C15    4 O14  C16 1H15 2H15 
CONECT      C16    4 C15  N17 1H16 2H16 
CONECT      N17    4 C16  C20  C19  C18 
CONECT      C20    4 N17 1H20 2H20 3H20 
CONECT      C19    4 N17 1H19 2H19 3H19 
CONECT      C18    4 N17 1H18 2H18 3H18 
CONECT      C11    4 C12 1H11 2H11  C6  
CONECT      C6     4 C11 1H6  2H6   C5  
CONECT      C5     3 C6   O7   O4  
CONECT      O7     1 C5  
CONECT      O4     2 C5   C3  
CONECT      C3     4 O4  1H3  2H3   C2  
CONECT      C2     4 C3  1H2  2H2   N1  
CONECT      N1     4 C2   C8   C9   C10 
CONECT      C8     4 N1  1H8  2H8  3H8  
CONECT      C9     4 N1  1H9  2H9  3H9  
CONECT      C10    4 N1  1H10 2H10 3H10 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    SCK             50
HETSYN     SCK SUCCINYLDICHOLINE
HETNAM     SCK 2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-
HETNAM   2 SCK TRIMETHYLETHANAMINIUM)
FORMUL      SCK    C14 H30 N2 O4 2+

RESIDUE   SCL     23
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   O1  
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   N1   O2  
CONECT      C8     3 C9   O3   O4  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      N1     3 C7   O3   HN1 
CONECT      O1     2 C2   HO1 
CONECT      O2     1 C7  
CONECT      O3     2 C8   N1  
CONECT      O4     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN1    1 N1  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    SCL             23
HETNAM     SCL ACETIC ACID SALICYLOYL-AMINO-ESTER
FORMUL      SCL    C9 H9 N1 O4

RESIDUE   SCM     47
CONECT      O1     2 C2   C6  
CONECT      C2     4 O1   C2M  C3   H2  
CONECT      C2M    4 C2  1H2M 2H2M 3H2M 
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     4 C4   O5   C6   O1B 
CONECT      O5     2 C5   HO5 
CONECT      C6     4 O1   C5   O2B  H6  
CONECT      O1B    2 C5   C7  
CONECT      O2B    2 C6   C12 
CONECT      C7     4 O1B  C8   C12  H7  
CONECT      C8     4 C7   N8   C9   H8  
CONECT      N8     3 C8   C8M  HN8 
CONECT      C8M    4 N8  1H8M 2H8M 3H8M 
CONECT      C9     4 C8   O9   C10  H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   N10  C11  H10 
CONECT      N10    3 C10  C1M  HN1 
CONECT      C1M    4 N10 1H1M 2H1M 3H1M 
CONECT      C11    4 C10  O11  C12  H11 
CONECT      O11    2 C11  HO1 
CONECT      C12    4 O2B  C7   C11  H12 
CONECT      H2     1 C2  
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO5    1 O5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      HN8    1 N8  
CONECT     1H8M    1 C8M 
CONECT     2H8M    1 C8M 
CONECT     3H8M    1 C8M 
CONECT      H9     1 C9  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT      HN1    1 N10 
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    1 C1M 
CONECT      H11    1 C11 
CONECT      HO1    1 O11 
CONECT      H12    1 C12 
END
HET    SCM             47
HETSYN     SCM ACTINOSPECTACIN, ESPECTINOMICINA, CHX-3101
HETNAM     SCM SPECTINOMYCIN
FORMUL      SCM    C14 H24 N2 O7

RESIDUE   SCN      3
CONECT      S      1 C   
CONECT      C      2 S    N   
CONECT      N      1 C   
END
HET    SCN              3
HETNAM     SCN THIOCYANATE ION
FORMUL      SCN    C1 N1 S1 1-

RESIDUE   SCO     96
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   N3   HC2 
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  1HN6 2HN6 
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   N9   HC8 
CONECT      N9     3 C4   C8   C1* 
CONECT      C1*    4 N9   C2*  O4   HC1 
CONECT      C2*    4 C1*  O2   C3* *HC2 
CONECT      O2     2 C2*  H02 
CONECT      C3*    4 C2*  O3   C4*  HC3 
CONECT      O3     2 C3*  P3  
CONECT      P3     4 O3   O7   O8   O9  
CONECT      O7     2 P3   H07 
CONECT      O8     2 P3   HO8 
CONECT      O9     1 P3  
CONECT      C4*    4 C3*  O4   C5*  HC4 
CONECT      O4     2 C1*  C4* 
CONECT      C5*    4 C4*  O5  1HC5 2HC5 
CONECT      O5     2 C5*  P1  
CONECT      P1     4 O5   O1*  O2*  O3* 
CONECT      O1*    2 P1   H01 
CONECT      O2*    1 P1  
CONECT      O3*    2 P1   P2  
CONECT      P2     4 O3*  O4*  O5*  O6* 
CONECT      O4*    1 P2  
CONECT      O5*    2 P2   HO5 
CONECT      O6*    2 P2   C11 
CONECT      C11    4 O6*  C12 1H11 2H11 
CONECT      C12    4 C11  C13  C14  C15 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C15    4 C12  O10  C9   H15 
CONECT      O10    2 C15  H10 
CONECT      C9     3 C15  O11  N8  
CONECT      O11    1 C9  
CONECT      N8     3 C9   C27  HN8 
CONECT      C27    4 N8   C26 1H27 2H27 
CONECT      C26    4 C27  C25 1H26 2H26 
CONECT      C25    3 C26  O12  N34 
CONECT      O12    1 C25 
CONECT      N34    3 C25  C33  H34 
CONECT      C33    4 N34  C32 1H33 2H33 
CONECT      C32    4 C33  N31 1H32 2H32 
CONECT      N31    3 C32  C41  H31 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C41    3 N31  C42  O41 
CONECT      O41    1 C41 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    3 C43  O44  O45 
CONECT      O44    2 C44  H44 
CONECT      O45    1 C44 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      HC2    1 C2  
CONECT      HC8    1 C8  
CONECT     *HC2    1 C2* 
CONECT      HC1    1 C1* 
CONECT      HC3    1 C3* 
CONECT      HC4    1 C4* 
CONECT      H02    1 O2  
xxCONECT      H07    1 O7  
xxCONECT      HO8    1 O8  
CONECT     1HC5    1 C5* 
CONECT     2HC5    1 C5* 
xxCONECT      H01    1 O1* 
xxCONECT      HO5    1 O5* 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H15    1 C15 
CONECT      H10    1 O10 
CONECT      HN8    1 N8  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H34    1 N34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 N31 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
xxCONECT      H44    1 O44 
END
HET    SCO             96
HETNAM     SCO SUCCINAMIDE-COA
FORMUL      SCO    C25 H41 N8 O19 P3

RESIDUE   SCP     38
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C2A  C3  
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C4A  C5  
CONECT      C4A    4 C4   N   1H4A 2H4A 
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 N1   C5   H6  
CONECT      C5A    4 C5   O4P 1H5A 2H5A 
CONECT      O4P    2 C5A  P   
CONECT      P      4 O4P  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      N      3 C4A  CA   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   ND   O   
CONECT      O      1 C   
CONECT      ND     3 C    OG   HND 
CONECT      OG     2 ND   CB  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT      HO3    1 O3  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT      H6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT      HND    1 ND  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    SCP             38
HETSYN     SCP PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
HETNAM     SCP [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 SCP YLMETHYL]-N,O-CYCLOSERYLAMIDE
FORMUL      SCP    C11 H16 N3 O7 P1

RESIDUE   SCR     77
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  1H6  2H6  
CONECT      C11    4 C12  O81 1H11 2H11 
CONECT      C12    4 C11  C13  O1   O10 
CONECT      C13    4 C12  C14  O91  H13 
CONECT      C14    4 C13  C15  O71  H14 
CONECT      C15    4 C14  C16  O10  H15 
CONECT      C16    4 C15  O51 1H16 2H16 
CONECT      O1     2 C1   C12 
CONECT      O2     2 C2   S2  
CONECT      O22    1 S2  
CONECT      O23    1 S2  
CONECT      O24    2 S2   H24 
CONECT      O3     2 C3   S3  
CONECT      O32    1 S3  
CONECT      O33    1 S3  
CONECT      O34    2 S3   H34 
CONECT      O4     2 C4   S4  
CONECT      O42    1 S4  
CONECT      O43    1 S4  
CONECT      O44    2 S4   H44 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   S6  
CONECT      O62    1 S6  
CONECT      O63    1 S6  
CONECT      O64    2 S6   H64 
CONECT      O10    2 C12  C15 
CONECT      O51    2 C16  S14 
CONECT      O52    1 S14 
CONECT      O53    1 S14 
CONECT      O54    2 S14  H54 
CONECT      O71    2 C14  S13 
CONECT      O72    1 S13 
CONECT      O73    1 S13 
CONECT      O74    2 S13  H74 
CONECT      O81    2 C11  S11 
CONECT      O82    1 S11 
CONECT      O83    1 S11 
CONECT      O84    2 S11  H84 
CONECT      O91    2 C13  S12 
CONECT      O92    1 S12 
CONECT      O93    1 S12 
CONECT      O94    2 S12  H94 
CONECT      S2     4 O2   O22  O23  O24 
CONECT      S3     4 O3   O32  O33  O34 
CONECT      S4     4 O4   O42  O43  O44 
CONECT      S6     4 O6   O62  O63  O64 
CONECT      S11    4 O81  O82  O83  O84 
CONECT      S12    4 O91  O92  O93  O94 
CONECT      S13    4 O71  O72  O73  O74 
CONECT      S14    4 O51  O52  O53  O54 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H24    1 O24 
CONECT      H34    1 O34 
CONECT      H44    1 O44 
CONECT      H54    1 O54 
CONECT      H64    1 O64 
CONECT      H74    1 O74 
CONECT      H84    1 O84 
CONECT      H94    1 O94 
END
HET    SCR             77
HETNAM     SCR SUCROSE OCTASULFATE
FORMUL      SCR    C12 H22 O35 S8

RESIDUE   SCS     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    H   
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   SD  
CONECT      SD     2 SG   CZ  
CONECT      CE     4 CZ  1HE  2HE  3HE  
CONECT      CZ     4 SD   CE  1HZ  2HZ  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      H      1 C   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
END
HET    SCS             20
HETNAM     SCS S,S-ETHYLTHIOCYSTEINE
FORMUL      SCS    C5 H11 N1 O1 S2

RESIDUE   SCT     33
CONECT      O16    2 C12  H16 
CONECT      O18    2 C10  H18 
CONECT      O9     1 C11 
CONECT      O7     1 C6  
CONECT      N8     3 C17  C11  C2  
CONECT      N5     2 C11  C6  
CONECT      C1     4 C10  C13  C12  H1  
CONECT      C10    4 O18  C1   C14  H10 
CONECT      C14    4 C10  C17 1H14 2H14 
CONECT      C17    4 N8   C14  C13  C15 
CONECT      C13    4 C1   C17  C15  H13 
CONECT      C12    4 O16  C1  1H12 2H12 
CONECT      C11    3 O9   N8   N5  
CONECT      C15    4 C17  C13 1H15 2H15 
CONECT      C6     3 O7   N5   C4  
CONECT      C4     3 C6   C2   C3  
CONECT      C2     3 N8   C4   H2  
CONECT      C3     4 C4  1H3C 2H3C 3H3C 
CONECT      H16    1 O16 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H18    1 O18 
CONECT      H10    1 C10 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     3H3C    1 C3  
END
HET    SCT             33
HETNAM     SCT (SOUTH)-METHANOCARBA-THYMIDINE
FORMUL      SCT    C12 H15 N2 O4

RESIDUE   SCU     31
CONECT      O13    1 C12 
CONECT      C12    3 O13  C11  O14 
CONECT      C11    4 C12  C6  1H11 2H11 
CONECT      C6     4 C11  C5  1H6  2H6  
CONECT      C5     3 C6   H5   O4  
CONECT      O4     1 C5  
CONECT      O14    2 C12  C15 
CONECT      C15    4 O14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  N17 
CONECT      N17    4 C16  C20  C19  C18 
CONECT      C20    4 N17 1H20 2H20 3H20 
CONECT      C19    4 N17 1H19 2H19 3H19 
CONECT      C18    4 N17 1H18 2H18 3H18 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    SCU             31
HETSYN     SCU SUCCINYLMONOCHOLINE
HETNAM     SCU N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM
FORMUL      SCU    C9 H18 N1 O3 1+

RESIDUE   SCV     46
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3   N1  2HC  
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C7     4 N2   C8   C9  7HC  
CONECT      C10    4 C12  O5   C11 1HC0 
CONECT      C12    4 C10  C13  C14 1HC2 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      O1     1 C1  
CONECT      O2     2 C1  2HO  
CONECT      O5     2 C10  C8  
CONECT      C11    3 C10  O6   O7  
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      O6     2 C11 6HO  
CONECT      O7     1 C11 
CONECT      C6     3 C5   O3   N2  
CONECT      O3     1 C6  
CONECT      N2     3 C7   C6  2HN  
CONECT      O4     1 C8  
CONECT      C8     3 C7   O5   O4  
CONECT      C9     3 C7   O8   S   
CONECT      O8     1 C9  
CONECT      S      1 C9  
CONECT     2HC     1 C2  
CONECT     2HO     1 O2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     7HC     1 C7  
CONECT     2HN     1 N2  
CONECT     1HC0    1 C10 
CONECT     1HC2    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     6HO     1 O6  
END
HET    SCV             46
HETSYN     SCV L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE
HETNAM     SCV N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-
HETNAM   2 SCV (MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE
FORMUL      SCV    C14 H21 N2 O8 S1

RESIDUE   SCY     19
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     3 SG   OCD  CE  
CONECT      OCD    1 CD  
CONECT      CE     4 CD  1HE  2HE  3HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
END
HET    SCY             19
HETNAM     SCY S-ACETYL-CYSTEINE
FORMUL      SCY    C5 H9 N1 O3 S1

RESIDUE   SD2     62
CONECT      CBE    4 SBD 1HBE 2HBE 3HBE 
CONECT      SBD    2 CBE  CBC 
CONECT      CBC    4 SBD  CBB 1HBC 2HBC 
CONECT      CBB    4 CBC  CAY 1HBB 2HBB 
CONECT      CAY    4 CBB  NAX  HAY  CAZ 
CONECT      CAZ    3 CAY  OBA  NBF 
CONECT      OBA    1 CAZ 
CONECT      NBF    3 CAZ 1HBF 2HBF 
CONECT      NAX    3 CAY  CAS  HAX 
CONECT      CAS    3 NAX  CAR  OAT 
CONECT      OAT    1 CAS 
CONECT      CAR    4 CAS  CAU  NAQ  HAR 
CONECT      CAU    4 CAR  CAV 1HAU 2HAU 
CONECT      CAV    4 CAU  CAW 1HAV 2HAV 
CONECT      CAW    4 CAV  NAQ 1HAW 2HAW 
CONECT      NAQ    3 CAR  CAW  CAG 
CONECT      CAG    3 NAQ  CAF  OAH 
CONECT      OAH    1 CAG 
CONECT      CAF    4 CAG  CAI  HAF  NAA 
CONECT      NAA    3 CAF  HAA  CAB 
CONECT      CAB    3 NAA  OAC  CAD 
CONECT      OAC    1 CAB 
CONECT      CAD    4 CAB 1HAD 2HAD  SAE 
CONECT      SAE    2 CAD  HAE 
CONECT      CAI    4 CAF  CAJ 1HAI 2HAI 
CONECT      CAJ    3 CAI  CAL  CAK 
CONECT      CAK    3 CAJ  HAK  CAM 
CONECT      CAM    3 CAK  CAO  HAM 
CONECT      CAO    3 CAM  OAP  CAN 
CONECT      OAP    2 CAO  HAP 
CONECT      CAN    3 CAO  HAN  CAL 
CONECT      CAL    3 CAJ  CAN  HAL 
CONECT      HAP    1 OAP 
CONECT      HAN    1 CAN 
CONECT      HAL    1 CAL 
CONECT      HAK    1 CAK 
CONECT      HAM    1 CAM 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT      HAF    1 CAF 
CONECT      HAA    1 NAA 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAE    1 SAE 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT      HAR    1 CAR 
CONECT      HAX    1 NAX 
CONECT      HAY    1 CAY 
CONECT     1HBF    1 NBF 
CONECT     2HBF    1 NBF 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HBE    1 CBE 
CONECT     2HBE    1 CBE 
CONECT     3HBE    1 CBE 
END
HET    SD2             62
HETNAM     SD2 N-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE
FORMUL      SD2    C21 H30 N4 O5 S2

RESIDUE   SD8     46
CONECT      C1     3 C2   N1   N2  
CONECT      C2     4 C1   S1  1H2  2H2  
CONECT      C3     3 C4   C8   S1  
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   N1  
CONECT      C9     4 C10  N2  1H9  2H9  
CONECT      C10    4 C9   N3  1H10 2H10 
CONECT      C11    4 C12  N3  1H11 2H11 
CONECT      C12    4 C11  N2  1H12 2H12 
CONECT      C13    3 N3   N4   S2  
CONECT      C14    3 C15  S2   H14 
CONECT      C15    3 C14  C16  N4  
CONECT      C16    3 C15  O1   O2  
CONECT      C17    4 C18  O2  1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      N1     2 C1   C8  
CONECT      N2     3 C1   C9   C12 
CONECT      N3     3 C10  C11  C13 
CONECT      N4     2 C13  C15 
CONECT      O1     1 C16 
CONECT      O2     2 C16  C17 
CONECT      S1     2 C2   C3  
CONECT      S2     2 C13  C14 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    SD8             46
HETSYN     SD8 SDZ 880-061
HETNAM     SD8 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-
HETNAM   2 SD8 THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER
FORMUL      SD8    C18 H20 N4 O2 S2

RESIDUE   SDA     19
CONECT      S1     4 C2   N13  O12  O11 
CONECT      N13    3 S1  1H13 2H13 
CONECT      O12    1 S1  
CONECT      O11    1 S1  
CONECT      C2     3 S1   C3   C7  
CONECT      C7     3 C2   C6   H7  
CONECT      C6     3 C7   C5  CL8  
CONECT     CL8     1 C6  
CONECT      C5     3 C6   N10  C4  
CONECT      N10    3 C5  1H10 2H10 
CONECT      C4     3 C5  CL9   C3  
CONECT     CL9     1 C4  
CONECT      C3     3 C2   C4   H3  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H13    1 N13 
CONECT     2H13    1 N13 
END
HET    SDA             19
HETNAM     SDA 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE
FORMUL      SDA    C6 H6 N2 O2 CL2 S1

RESIDUE   SDC     27
CONECT      O01    2 H01  C04 
CONECT      NP2    3 C03 1HP2 2HP2 
CONECT      C03    4 NP2  C04  H03  C06 
CONECT      C04    3 O01  C03  O05 
CONECT      O05    1 C04 
CONECT      C06    4 C03 1H06 2H06  S07 
CONECT      S07    2 C06  C08 
CONECT      C08    4 S07 1H08 2H08  C09 
CONECT      C09    4 C08 1H09 2H09  S10 
CONECT      S10    4 C09  O11  O13  N12 
CONECT      O11    2 S10  H11 
CONECT      N12    3 S10 1H12 2H12 
CONECT      O13    2 S10  H13 
CONECT      H01    1 O01 
CONECT      H03    1 C03 
CONECT     1HP2    1 NP2 
CONECT     2HP2    1 NP2 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT     1H08    1 C08 
CONECT     2H08    1 C08 
CONECT     1H09    1 C09 
CONECT     2H09    1 C09 
CONECT      H11    1 O11 
CONECT      H13    1 O13 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
END
HET    SDC             27
HETNAM     SDC S-{2-[AMINO(DIHYDROXY)-LAMBDA~4~-SULFANYL]ETHYL}-D-
HETNAM   2 SDC CYSTEINE
FORMUL      SDC    C5 H14 N2 O4 S2

RESIDUE   SDK     84
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   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     3 O8   O10  N20 
CONECT      O10    1 C9  
CONECT      C11    4 C12  C16  N20  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C15  H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C16    3 C11  O17  N18 
CONECT      O17    1 C16 
CONECT      N18    3 C16  C19  HN8 
CONECT      C19    4 N18  C21 1H19 2H19 
CONECT      N20    3 C9   C11  HN2 
CONECT      C21    3 C19  O22  C41 
CONECT      O22    1 C21 
CONECT      C23    3 C24  C28  H23 
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    4 C26  O30 1H29 2H29 
CONECT      O30    2 C29  C31 
CONECT      C31    3 O30  O32  N42 
CONECT      O32    1 C31 
CONECT      C33    4 C34  C38  N42  H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36  C37  H35 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT      C37    4 C35 1H37 2H37 3H37 
CONECT      C38    3 C33  O39  N40 
CONECT      O39    1 C38 
CONECT      N40    3 C38  C41  HN4 
CONECT      C41    4 C21  N40 1H41 2H41 
CONECT      N42    3 C31  C33  HN  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      HN8    1 N18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HN2    1 N20 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      HN4    1 N40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      HN     1 N42 
END
HET    SDK             84
HETSYN     SDK SYMMETRIC DIACYLAMINOETHYL KETONE
HETNAM     SDK 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-
HETNAM   2 SDK 2-PROPANONE
FORMUL      SDK    C31 H42 N4 O7

RESIDUE   SDP     31
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   P   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      C31    4 C32  O1  1H31 2H31 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C41    4 C42  O2  1H41 2H41 
CONECT      C42    4 C41 1H42 2H42 3H42 
CONECT      O1     2 C31  P   
CONECT      O2     2 C41  P   
CONECT      O3     1 P   
CONECT      P      4 OG   O1   O2   O3  
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
END
HET    SDP             31
HETNAM     SDP 2-AMINO-3-(DIETHOXY-PHOSPHORYLOXY)-PROPIONIC ACID
FORMUL      SDP    C7 H16 N1 O6 P1

RESIDUE   SDS     43
CONECT      S      4 O1S  O2S  O3S  O4  
CONECT      O1S    1 S   
CONECT      O2S    2 S    C1  
CONECT      O3S    2 S    H3S 
CONECT      O4     1 S   
CONECT      C1     4 O2S  C12 1H1C 2H1C 
CONECT      C2     41H2C 2H2C 3H2C  C3  
CONECT      C3     4 C2  1H3C 2H3C  C4  
CONECT      C4     4 C3  1H4C 2H4C  C5  
CONECT      C5     4 C4  1H5C 2H5C  C6  
CONECT      C6     4 C5  1H6C 2H6C  C7  
CONECT      C7     4 C6  1H7C 2H7C  C8  
CONECT      C8     4 C7  1H8C 2H8C  C9  
CONECT      C9     4 C8  1H9C 2H9C  C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C1   C11 1H12 2H12 
CONECT      H3S    1 O3S 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
END
HET    SDS             43
HETNAM     SDS DODECYL SULFATE
FORMUL      SDS    C12 H26 O4 S1

RESIDUE   SDZ     62
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   N2  
CONECT      N2     3 C6   C7   C9  
CONECT      C7     4 N2   C8  1H7  2H7  
CONECT      C8     4 C7   N3  1H8  2H8  
CONECT      N3     3 C8   C10  C11 
CONECT      C9     4 N2   C10 1H9  2H9  
CONECT      C10    4 N3   C9  1H10 2H10 
CONECT      C11    4 N3   C12 1H11 2H11 
CONECT      C12    4 C11  C13  O1   H12 
CONECT      O1     2 C12  HO1 
CONECT      C13    4 C12  O2  1H13 2H13 
CONECT      O2     2 C13  C14 
CONECT      C14    3 O2   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    4 C17  C21  C25  H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C20  C24 1H25 2H25 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      HO1    1 O1  
END
HET    SDZ             62
HETNAM     SDZ 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-
HETNAM   2 SDZ PYRIDYL)-PIPERAZINE
FORMUL      SDZ    C24 H33 N3 O2

RESIDUE   SE       1
CONECT     SE      0
END
HET    SE               1
HETNAM     SE  SELENIUM ATOM
FORMUL      SE     SE1

RESIDUE   SE4      5
CONECT     SE      4 O1   O2   O3   O4  
CONECT      O1     1SE   
CONECT      O2     1SE   
CONECT      O3     1SE   
CONECT      O4     1SE   
END
HET    SE4              5
HETNAM     SE4 SELENATE ION
FORMUL      SE4    O4 SE1 2-

RESIDUE   SEA     11
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB  1HA  2HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   HG  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 SG  
END
HET    SEA             11
HETNAM     SEA THIOETHYLAMINE
FORMUL      SEA    C2 H7 N1 S1

RESIDUE   SEB     30
CONECT      C      3 CA   O    OXT 
CONECT      N      3 CA   H    HN2 
CONECT      CI2    3 CH2  CJ   HI2 
CONECT      CH2    3 CI2  CZ   HH2 
CONECT      CJ     3 CI2  CI1  HJ  
CONECT      CI1    3 CJ   CH1  HI1 
CONECT      CH1    3 CI1  CZ   HH1 
CONECT      CZ     3 CH2  CH1  CE  
CONECT      CE     4 CZ   SD  1HE  2HE  
CONECT      OD2    1 SD  
CONECT      OD1    1 SD  
CONECT      SD     4 CE   OD2  OD1  OG  
CONECT      OG     2 SD   CB  
CONECT      CB     4 OG   CA  1HB  2HB  
CONECT      CA     4 C    N    CB   HA  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HH1    1 CH1 
CONECT      HH2    1 CH2 
CONECT      HI1    1 CI1 
CONECT      HI2    1 CI2 
CONECT      HJ     1 CJ  
END
HET    SEB             30
HETNAM     SEB O-BENZYLSULFONYL-SERINE
FORMUL      SEB    C10 H13 N1 O5 S1

RESIDUE   SEC     16
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA  SEG  1HB  2HB  
CONECT     SEG     3 CB   OD1  OD2 
CONECT      OD1    1SEG  
CONECT      OD2    2SEG   HD2 
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 OD2 
xxCONECT      HXT    1 OXT 
END
HET    SEC             16
HETNAM     SEC 2-AMINO-3-SELENINO-PROPIONIC ACID
FORMUL      SEC    C3 H7 N1 O4 SE1

RESIDUE   SEG     14
CONECT      N      3 CA  1HN  2HN  
CONECT      OD     2 CB   HOD 
CONECT      CB     4 OD   CA  1HB  2HB  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HOD    1 OD  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
END
HET    SEG             14
HETNAM     SEG HYDROXYALANINE
FORMUL      SEG    C3 H7 N1 O3

RESIDUE   SEH     30
CONECT      C1     4 S1   C2  1H1C 2H1C 
CONECT      S1     2 C1   C13 
CONECT      C2     4 C1  1H2C 2H2C 3H2C 
CONECT      CB     4 CG   C13 1HBC 2HBC 
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     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT     1HBC    1 CB  
CONECT     2HBC    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    SEH             30
HETSYN     SEH ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
HETNAM     SEH S-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE
FORMUL      SEH    C10 H13 N1 O4 S2

RESIDUE   SEI     81
CONECT      C2     4 C3   O1  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      C15    3 C22  N4   O16 
CONECT      C19    3 C20  C27  C18 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C15  C21  C17 
CONECT      C27    3 C19  N28  O81 
CONECT      C30    4 C31  C35  C29 1H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C35    4 C30 1H35 2H35 3H35 
CONECT      O1     2 C2   C6  
CONECT      N4     3 C3   C15  C5  
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 O1   C5  1H6  2H6  
CONECT      O16    1 C15 
CONECT      C17    3 C22  C18 1H17 
CONECT      C18    3 C19  C17 2H18 
CONECT      N28    3 C27  C29 1H28 
CONECT      C29    4 C30  N28  C40 1H29 
CONECT      C40    3 C29  O42  N54 
CONECT      O42    1 C40 
CONECT      C44    4 C47  C52  N54 1H44 
CONECT      C45    4 C46  N54 1H45 2H45 
CONECT      C46    4 C45  C47 1H46 2H46 
CONECT      C47    4 C44  C46 1H47 2H47 
CONECT      C52    3 C44  N53  O58 
CONECT      N53    3 C52  C59 1H53 
CONECT      N54    3 C40  C44  C45 
CONECT      O58    1 C52 
CONECT      C59    4 N53  C61  C71 1H59 
CONECT      C61    4 C59  C62  C66 1H61 
CONECT      C62    4 C61 1H62 2H62 3H62 
CONECT      C66    4 C61 1H66 2H66 3H66 
CONECT      C71    3 C59  C73  O74 
CONECT      C73    4 C71  F75  F76  C77 
CONECT      O74    1 C71 
CONECT      F75    1 C73 
CONECT      F76    1 C73 
CONECT      C77    4 C73  F78  F79  F80 
CONECT      F78    1 C77 
CONECT      F79    1 C77 
CONECT      F80    1 C77 
CONECT      O81    1 C27 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H17    1 C17 
CONECT     2H18    1 C18 
CONECT     1H21    1 C21 
CONECT     1H20    1 C20 
CONECT     1H28    1 N28 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H30    1 C30 
CONECT     1H29    1 C29 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H44    1 C44 
CONECT     1H53    1 N53 
CONECT     1H59    1 C59 
CONECT     1H61    1 C61 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT     3H66    1 C66 
END
HET    SEI             81
HETSYN     SEI MDL 101,146
HETNAM     SEI 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]
HETNAM   2 SEI -BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-
HETNAM   3 SEI PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE
FORMUL      SEI    C29 H37 N4 O6 F5

RESIDUE   SEK      3
CONECT     SE      1 C   
CONECT      C      2SE    N   
CONECT      N      1 C   
END
HET    SEK              3
HETNAM     SEK SELENOCYANATE ION
FORMUL      SEK    C1 N1 SE1 1-

RESIDUE   SEL     15
CONECT      N      3 CA  1HN1 2HN1 
CONECT      CA     4 N    CB   CB2 1HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   HOG 
CONECT      CB2    4 CA   OG2 1HB2 2HB2 
CONECT      OG2    2 CB2 1HO2 
CONECT      HOG    1 OG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HA     1 CA  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HO2    1 OG2 
CONECT     1HN1    1 N   
CONECT     2HN1    1 N   
END
HET    SEL             15
HETSYN     SEL SERINOL
HETNAM     SEL 2-AMINO-1,3-PROPANEDIOL
FORMUL      SEL    C3 H9 N1 O2

RESIDUE   SEM     29
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     4 C2   C4   N3   H3  
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      C4     4 C3   O'  1H4  2H4  
CONECT      O'     2 C4   C'  
CONECT      C'     4 O'   C1' 1H'  2H'  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H'     1 C'  
CONECT     2H'     1 C'  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    SEM             29
HETNAM     SEM 3-AMINO-4-OXYBENZYL-2-BUTANONE
FORMUL      SEM    C11 H15 N1 O2

RESIDUE   SEO     10
CONECT      OB1    2 CB1 1HO  
CONECT      CB1    4 OB1  CB  1HB1 2HB1 
CONECT      CB     4 CB1  SG  1HB  2HB  
CONECT      SG     2 CB   HS  
CONECT     1HO     1 OB1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HS     1 SG  
END
HET    SEO             10
HETSYN     SEO 2-SULFHYDRYL-ETHANOL
HETNAM     SEO 2-MERCAPTOETHANOL
FORMUL      SEO    C2 H6 O1 S1

RESIDUE   SEP     19
CONECT      N      3 CA   H   2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   P   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      P      4 OG   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H      1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    SEP             19
HETSYN     SEP PHOSPHONOSERINE
HETNAM     SEP PHOSPHOSERINE
FORMUL      SEP    C3 H8 N1 O6 P1

RESIDUE   SER     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   OG  1HB  2HB  
CONECT      OG     2 CB   HG  
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 OG  
xxCONECT      HXT    1 OXT 
END
HET    SER             14
HETNAM     SER SERINE
FORMUL      SER    C3 H7 N1 O3

RESIDUE   SES     31
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C25 1H4  2H4  
CONECT      C11    4 C12 1H11 2H11 3H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C24 1H13 2H13 
CONECT      N21    2 C25  C22 
CONECT      C22    3 N21 SE1   N22 
CONECT      N22    3 C22 1HN2 2HN2 
CONECT     SE1     2 C22  C24 
CONECT      C24    3 C13 SE1   C25 
CONECT      C25    3 C4   N21  C24 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HN2    1 N22 
CONECT     2HN2    1 N22 
END
HET    SES             31
HETNAM     SES 2-AMINO-4-BUTYL-5-PROPYLSELENAZOLE
FORMUL      SES    C10 H18 N2 SE1

RESIDUE   SET     15
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   HOG 
CONECT      NT     3 C   1HNT 2HNT 
CONECT      C      3 CA   NT   O   
CONECT      O      1 C   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HOG    1 OG  
CONECT     1HNT    1 NT  
CONECT     2HNT    1 NT  
END
HET    SET             15
HETNAM     SET AMINOSERINE
FORMUL      SET    C3 H8 N2 O2

RESIDUE   SEU     14
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   S3  1H2  2H2  
CONECT      S3     2 C2   C4  
CONECT      C4     3 S3   N5   N6  
CONECT      N5     2 C4   HN5 
CONECT      N6     3 C4  1HN6 2HN6 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN5    1 N5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    SEU             14
HETNAM     SEU S-ETHYLISOTHIOUREA
FORMUL      SEU    C3 H8 N2 S1

RESIDUE   SF3      7
CONECT     FE1     3 S1   S3   S2  
CONECT     FE3     2 S1   S3  
CONECT     FE4     2 S3   S2  
CONECT     FE7     1 S2  
CONECT      S1     2FE1  FE3  
CONECT      S2     3FE1  FE4  FE7  
CONECT      S3     3FE1  FE3  FE4  
END
HET    SF3              7
HETNAM     SF3 FE4-S3 CLUSTER
FORMUL      SF3    FE4 S3

RESIDUE   SF4      8
CONECT     FE1     3 S2   S3   S4  
CONECT     FE2     3 S1   S3   S4  
CONECT     FE3     3 S1   S2   S4  
CONECT     FE4     3 S1   S2   S3  
CONECT      S1     3FE2  FE3  FE4  
CONECT      S2     3FE1  FE3  FE4  
CONECT      S3     3FE1  FE2  FE4  
CONECT      S4     3FE1  FE2  FE3  
END
HET    SF4              8
HETNAM     SF4 IRON/SULFUR CLUSTER
FORMUL      SF4    FE4 S4 2+

RESIDUE   SFA    169
CONECT      O77    1 C41 
CONECT      C41    3 O77  N42  C40 
CONECT      C40    4 C41  C43  C39  H40 
CONECT      C43    4 C40  C44 1H43 2H43 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      C39    4 C40  C38 1H39 2H39 
CONECT      N42    3 C41  C37  H42 
CONECT      C37    4 N42  C38  O76  C36 
CONECT      O76    2 C37  C33 
CONECT      C38    4 C39  C37  C45  H38 
CONECT      C45    4 C38 1H45 2H45 3H45 
CONECT      C36    4 C37  C35  C46  H36 
CONECT      C46    4 C36 1H46 2H46 3H46 
CONECT      C35    4 C36  C34  O75  H35 
CONECT      O75    2 C35  H75 
CONECT      C34    4 C35  C33  C47  H34 
CONECT      C47    4 C34 1H47 2H47 3H47 
CONECT      C33    4 O76  C34  C32  H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    4 C32  O74  C30  H31 
CONECT      O74    2 C31  H74 
CONECT      C30    4 C31  C48  C29  H30 
CONECT      C48    4 C30 1H48 2H48 3H48 
CONECT      C29    4 C30  C28 1H29 2H29 
CONECT      C28    4 C29  C27 1H28 2H28 
CONECT      C27    3 C28  C26  H27 
CONECT      C26    3 C27  C25  H26 
CONECT      C25    3 C26  C24  H25 
CONECT      C24    3 C25  C49  C23 
CONECT      C49    4 C24 1H49 2H49 3H49 
CONECT      C23    4 C24  C22  O65  H23 
CONECT      O65    2 C23  C1  
CONECT      C22    4 C23  C21 1H22 2H22 
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    4 C18  O73  C16  H17 
CONECT      O73    2 C17  H73 
CONECT      C16    4 C17  C50  C15  H16 
CONECT      C50    4 C16 1H50 2H50 3H50 
CONECT      C15    4 C16  O72  C14  H15 
CONECT      O72    2 C15  H72 
CONECT      C14    4 C15  C51  C13  H14 
CONECT      C51    4 C14  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    3 C52  C54  O71 
CONECT      C54    4 C53 1H54 2H54 3H54 
CONECT      O71    1 C53 
CONECT      C13    3 C14  O70  N12 
CONECT      O70    1 C13 
CONECT      N12    3 C13  C11  H12 
CONECT      C11    4 N12  C55  C10  H11 
CONECT      C55    4 C11  C56  C57  H55 
CONECT      C56    4 C55 1H56 2H56 3H56 
CONECT      C57    4 C55 1H57 2H57 3H57 
CONECT      C10    3 C11  O69  N9  
CONECT      O69    1 C10 
CONECT      N9     3 C10  C8   HN9 
CONECT      C8     4 N9   C58  C7   H8  
CONECT      C58    4 C8   C59 1H58 2H58 
CONECT      C59    3 C58  C64  C60 
CONECT      C60    3 C59  C61  H60 
CONECT      C61    3 C60  C62  O68 
CONECT      O68    2 C61  H68 
CONECT      C62    3 C61  C63  H62 
CONECT      C63    3 C62  C64  H63 
CONECT      C64    3 C59  C63  H64 
CONECT      C7     3 C8   O67  N6  
CONECT      O67    1 C7  
CONECT      N6     3 C7   C5   N65 
CONECT      N65    3 N6   C2   H65 
CONECT      C5     4 N6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 N65  C3   C1   H2  
CONECT      C1     3 O65  C2   O66 
CONECT      O66    1 C1  
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT      H40    1 C40 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H38    1 C38 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT      H42    1 N42 
CONECT      H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H74    1 O74 
CONECT      H30    1 C30 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT      H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H73    1 O73 
CONECT      H16    1 C16 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT      H15    1 C15 
CONECT      H72    1 O72 
CONECT      H14    1 C14 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT      H12    1 N12 
CONECT      H11    1 C11 
CONECT      H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     3H56    1 C56 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     3H57    1 C57 
CONECT      HN9    1 N9  
CONECT      H8     1 C8  
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT      H64    1 C64 
CONECT      H63    1 C63 
CONECT      H62    1 C62 
CONECT      H68    1 O68 
CONECT      H60    1 C60 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      H65    1 N65 
CONECT      H34    1 C34 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H35    1 C35 
CONECT      H75    1 O75 
CONECT      H36    1 C36 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
END
HET    SFA            169
HETSYN     SFA (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,
HETSYN   2 SFA 8S)-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5,
HETSYN   3 SFA 11-TRIMETHYL-8-OXO-1-OXA-7-AZASPIRO[5.5]UNDEC-2-YL]-8-
HETSYN   4 SFA HYDROXY-1,7-DIMETHYLNONA-1,3-DIENYL}-10,12-DIHYDROXY-
HETSYN   5 SFA 3-(3-HYDROXYBENZYL)-6-ISOPROPYL-11-METHYL-9-(3-
HETSYN   6 SFA OXOBUTYL)-19-OXA-1,4,7,25-TETRAAZABICYCLO[19.3.1]
HETSYN   7 SFA PENTACOSA-13,15-DIENE-2,5,8,20-TETRONE
HETNAM     SFA SANGLIFEHRIN A
FORMUL      SFA    C60 H91 N5 O13

RESIDUE   SFC    115
CONECT     AO7     2AP3*  HO7 
CONECT     AP3*    4AO7  AO3* AO9  AO8  
CONECT     AO9     1AP3* 
CONECT     AO8     2AP3*  HO8 
CONECT     AO3*    2AP3* AC3* 
CONECT     AC3*    4AO3* AC2* AC4*  H3* 
CONECT     AC2*    4AC3* AC1* AO2*  H2* 
CONECT     AO2*    2AC2*  H7  
CONECT     AC1*    4AC2* AO4* AN9   H1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC4     3AN9  AN3  AC5  
CONECT     AC5     3AC4  AN7  AC6  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3   H11 
CONECT     AN3     2AC4  AC2  
CONECT     AN7     3AC5  AC8   HN7 
CONECT     AC8     3AN9  AN7   H9  
CONECT     AO4*    2AC1* AC4* 
CONECT     AC4*    4AC3* AO4* AC5*  H4* 
CONECT     AC5*    4AC4* AO5* 1H5* 2H5* 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO3  AO1  AO2  
CONECT     AO1     2AP1   HO1 
CONECT     AO2     1AP1  
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO6  AO4  AO5  
CONECT     AO4     2AP2   HO4 
CONECT     AO5     1AP2  
CONECT     AO6     2AP2  PC12 
CONECT     PC12    4AO6  PC11 1H4  2H4  
CONECT     PC11    4PC12 PC10 PC13 PC14 
CONECT     PC13    4PC11 1H1  2H1  3H1  
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC9  PO10  H1  
CONECT     PO10    2PC10  H3  
CONECT     PC9     3PC10 PN8  PO9  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C1  
CONECT      C1     3PS1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3   C13  H2  
CONECT      C13    4 C2  1H13 2H13 3H13 
CONECT      C3     3 C2   C5   C4  
CONECT      C4     3 C3   C8   H4  
CONECT      C8     3 C4   C7   H8  
CONECT      C7     3 C8   C9   C6  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C3   C6   H5  
CONECT      C9     4 C7   C10 1H9  2H9  
CONECT      C10    4 C9   C12  C11  H10 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT      HN4    1PN4  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT      HN8    1PN8  
CONECT      H1     1PC10 
CONECT      H3     1PO10 
CONECT     1H1     1PC13 
CONECT     2H1     1PC13 
CONECT     3H1     1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT     1H4     1PC12 
CONECT     2H4     1PC12 
xxCONECT      HO4    1AO4  
xxCONECT      HO1    1AO1  
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H2*    1AC2* 
CONECT      H7     1AO2* 
CONECT      H3*    1AC3* 
xxCONECT      HO7    1AO7  
xxCONECT      HO8    1AO8  
CONECT      H9     1AC8  
CONECT      HN7    1AN7  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H11    1AC2  
END
HET    SFC            115
HETSYN     SFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-
HETSYN   2 SFC METHYLPROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL
HETSYN   3 SFC ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-
HETSYN   4 SFC HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-
HETSYN   5 SFC 4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID
HETNAM     SFC (S)-IBUPROFENOYL-COENZYME A
FORMUL      SFC    C34 H53 N7 O17 P3 S1

RESIDUE   SFD     92
CONECT      O2     2 S    HO2 
CONECT      C4A    3 C5M  N9A  N3A 
CONECT      N10    3 C0F  C1R  C9F 
CONECT      C0F    3 N10  N1F  C5F 
CONECT      N1F    2 C0F  C2F 
CONECT      C2F    3 N1F  N3F  O2F 
CONECT      O2F    1 C2F 
CONECT      N3F    3 C2F  C4F  H3F 
CONECT      C4F    3 N3F  C5F  O4F 
CONECT      O4F    1 C4F 
CONECT      C5F    4 C0F  C4F  N5F  H5F 
CONECT      N5F    3 C5F  C6F  S   
CONECT      C6F    3 N5F  CBF  C9F 
CONECT      C9F    3 N10  C6F  C1F 
CONECT      C1F    3 C9F  C8F  H1F 
CONECT      C8F    3 C1F  C3F  C7F 
CONECT      C3F    4 C8F 1H3F 2H3F 3H3F 
CONECT      C7F    3 C8F  CAF  CBF 
CONECT      CBF    3 C6F  C7F  HBF 
CONECT      CAF    4 C7F 1HAF 2HAF 3HAF 
CONECT      C1R    4 N10  C2R 1H1R 2H1R 
CONECT      C2R    4 C1R  O2R  C3R  H2R 
CONECT      O2R    2 C2R  H1  
CONECT      C3R    4 C2R  O3R  C4R  H3R 
CONECT      O3R    2 C3R  H2  
CONECT      C4R    4 C3R  O4R  C5R  H4R 
CONECT      O4R    2 C4R  H3  
CONECT      C5R    4 C4R  O5R 1H5R 2H5R 
CONECT      O5R    2 C5R  PF  
CONECT      PF     4 O5R  OP1  OP2  OP  
CONECT      OP1    2 PF   HP1 
CONECT      OP2    1 PF  
CONECT      OP     2 PF   PA  
CONECT      PA     4 OP   OP3  OP4  O0R 
CONECT      OP3    2 PA   HP3 
CONECT      OP4    1 PA  
CONECT      O0R    2 PA   C0R 
CONECT      C0R    4 O0R  C9R 1H0R 2H0R 
CONECT      C9R    4 C0R  O9R  C8R  H9R 
CONECT      O9R    2 C9R  C6R 
CONECT      C6R    4 O9R  C7R  N9A  H6R 
CONECT      N9A    3 C4A  C6R  C8A 
CONECT      N3A    2 C4A  C2A 
CONECT      C2A    3 N3A  N1A  H2A 
CONECT      N1A    2 C2A  C6A 
CONECT      C6A    3 N1A  C5M  N9  
CONECT      N9     3 C6A 1HN9 2HN9 
CONECT      C5M    3 C4A  C6A  N7A 
CONECT      N7A    2 C5M  C8A 
CONECT      C8A    3 N9A  N7A  H8A 
CONECT      C7R    4 C6R  O7R  C8R  H7R 
CONECT      O7R    2 C7R  H4  
CONECT      C8R    4 C9R  C7R  O8R  H8R 
CONECT      O8R    2 C8R  H5  
CONECT      S      4 O2   N5F  O1   O3  
CONECT      O1     1 S   
CONECT      O3     1 S   
CONECT     1H3F    1 C3F 
CONECT     2H3F    1 C3F 
CONECT     3H3F    1 C3F 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     3HAF    1 CAF 
CONECT      HBF    1 CBF 
CONECT      H5F    1 C5F 
CONECT      H3F    1 N3F 
CONECT     1H1R    1 C1R 
CONECT     2H1R    1 C1R 
CONECT      H2R    1 C2R 
CONECT      H1     1 O2R 
CONECT      H3R    1 C3R 
CONECT      H2     1 O3R 
CONECT      H4R    1 C4R 
CONECT      H3     1 O4R 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
xxCONECT      HP1    1 OP1 
xxCONECT      HP3    1 OP3 
CONECT     1H0R    1 C0R 
CONECT     2H0R    1 C0R 
CONECT      H9R    1 C9R 
CONECT      H6R    1 C6R 
CONECT      H7R    1 C7R 
CONECT      H4     1 O7R 
CONECT      H8R    1 C8R 
CONECT      H5     1 O8R 
CONECT      H8A    1 C8A 
CONECT      H2A    1 C2A 
CONECT     1HN9    1 N9  
CONECT     2HN9    1 N9  
CONECT      H1F    1 C1F 
CONECT      HO2    1 O2  
END
HET    SFD             92
HETSYN     SFD N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE
HETNAM     SFD (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-
HETNAM   2 SFD AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-
HETNAM   3 SFD YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)
HETNAM   4 SFD PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,
HETNAM   5 SFD 4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)-
HETNAM   6 SFD SULFONIC ACID
FORMUL      SFD    C27 H35 N9 O18 P2 S1

RESIDUE   SFG     50
CONECT      N      3 CA  1HN  2HN  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE   C5*  HD  
CONECT      NE     3 CD  1HNE 2HNE 
CONECT      C5*    4 CD   C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT      HD     1 CD  
CONECT     1HNE    1 NE  
CONECT     2HNE    1 NE  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    SFG             50
HETNAM     SFG ADENOSYL-ORNITHINE
FORMUL      SFG    C15 H23 N7 O5

RESIDUE   SFM    109
CONECT      C54    4 C53 1H54 2H54 3H54 
CONECT      C53    3 C54  O71  C52 
CONECT      O71    1 C53 
CONECT      C52    4 C53  C51 1H52 2H52 
CONECT      C51    4 C52  C14 1H51 2H51 
CONECT      C14    4 C51  C13  C15  H14 
CONECT      C13    3 C14  O70  N12 
CONECT      O70    1 C13 
CONECT      N12    3 C13  C11  H12 
CONECT      C11    4 N12  C55  C10  H11 
CONECT      C55    4 C11  C56  C57  H55 
CONECT      C56    4 C55 1H56 2H56 3H56 
CONECT      C57    4 C55 1H57 2H57 3H57 
CONECT      C10    3 C11  O69  N9  
CONECT      N9     3 C10  C8   HN9 
CONECT      C8     4 N9   C58  C7   H8  
CONECT      C58    4 C8   C59 1H58 2H58 
CONECT      C59    3 C58  C64  C60 
CONECT      C64    3 C59  C63  H64 
CONECT      C63    3 C64  C62  H63 
CONECT      C62    3 C63  C61  H62 
CONECT      C61    3 C62  O68  C60 
CONECT      O68    2 C61  H68 
CONECT      C60    3 C59  C61  H60 
CONECT      C7     3 C8   O67  N6  
CONECT      O67    1 C7  
CONECT      N6     3 C7   C5   N65 
CONECT      C5     4 N6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   N65  C1   H2  
CONECT      N65    3 N6   C2   H65 
CONECT      C1     3 C2   O66  O65 
CONECT      O66    1 C1  
CONECT      O65    2 C1   C23 
CONECT      C23    4 O65  C22  C24  H23 
CONECT      C22    4 C23  C21 1H22 2H22 
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    4 C18  O73  C16  H17 
CONECT      O73    2 C17  H73 
CONECT      C16    4 C17  C50  C15  H16 
CONECT      C50    4 C16 1H50 2H50 3H50 
CONECT      C15    4 C14  C16  O72  H15 
CONECT      O72    2 C15  H72 
CONECT      C24    3 C23  C49  C25 
CONECT      C49    4 C24 1H49 2H49 3H49 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    4 C25  O78 1H26 2H26 
CONECT      O78    2 C26  H78 
CONECT      O69    1 C10 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H14    1 C14 
CONECT      H12    1 N12 
CONECT      H11    1 C11 
CONECT      H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     3H56    1 C56 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     3H57    1 C57 
CONECT      HN9    1 N9  
CONECT      H8     1 C8  
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT      H64    1 C64 
CONECT      H63    1 C63 
CONECT      H62    1 C62 
CONECT      H68    1 O68 
CONECT      H60    1 C60 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      H65    1 N65 
CONECT      H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H73    1 O73 
CONECT      H16    1 C16 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT      H15    1 C15 
CONECT      H72    1 O72 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H78    1 O78 
END
HET    SFM            109
HETSYN     SFM SANGLIFEHRIN A MACROCYCLE
HETNAM     SFM (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-
HETNAM   2 SFM DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-
HETNAM   3 SFM METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-
HETNAM   4 SFM 19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,
HETNAM   5 SFM 15-DIENE-2,5,8,20-TETRAONE
FORMUL      SFM    C39 H56 N4 O10

RESIDUE   SFN      4
CONECT      S      3 O1   O2   O3  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      O3     1 S   
END
HET    SFN              4
HETNAM     SFN SULFONATE GROUP
FORMUL      SFN    O3 S1 1-

RESIDUE   SFO      5
CONECT      S      3 O1   O2   O3  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      O3     2 S    HO3 
CONECT      HO3    1 O3  
END
HET    SFO              5
HETNAM     SFO SULFO GROUP
FORMUL      SFO    H1 O3 S1

RESIDUE   SFP     98
CONECT      C1     3 C2C  H1   C2  
CONECT      C2     3 C1   H2   C2A 
CONECT      C2A    3 C2   CA   N2B 
CONECT      N2B    3 C2A  C2C  H2B 
CONECT      C2C    3 C1   N2B  CD  
CONECT      CA     3 C2A  C28  C4C 
CONECT      C4C    3 CA   N4B  C3  
CONECT      C3     3 C4C  C4   H3  
CONECT      C4     3 C3   C4A  H4  
CONECT      C4A    3 C4   N4B  CB  
CONECT      N4B    2 C4C  C4A 
CONECT      CB     3 C4A  C6C  C20 
CONECT      C6C    3 CB   N6B  C5  
CONECT      C5     3 C6C  C6   H5  
CONECT      C6     3 C5   C6A  H6  
CONECT      C6A    3 C6   N6B  CC  
CONECT      N6B    3 C6C  C6A  H6B 
CONECT      CC     3 C6A  C8C  C12 
CONECT      C8C    3 CC   N8B  C7  
CONECT      C7     3 C8C  C8   H7  
CONECT      C8     3 C7   C8A  H8  
CONECT      C8A    3 C8   N8B  CD  
CONECT      N8B    2 C8C  C8A 
CONECT      CD     3 C2C  C8A  C24 
CONECT      C9     3 C14  C10  S1  
CONECT      C10    3 C9   H12  C11 
CONECT      C11    3 C10  C12  H15 
CONECT      C12    3 CC   C11  C13 
CONECT      C13    3 C12  H9   C14 
CONECT      C14    3 C9   C13  H14 
CONECT      C15    3 C16  C20  H17 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  S2  
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 CB   C15  C19 
CONECT      C21    3 C22  C26  S3  
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 CD   C23  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C21  C25  H26 
CONECT      C27    3 C32  H27  C28 
CONECT      C28    3 CA   C27  C29 
CONECT      C29    3 C28  H29  C30 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  S4   C32 
CONECT      C32    3 C27  C31  H32 
CONECT      S1     4 C9   O2   O3   O4  
CONECT      O2     1 S1  
CONECT      O3     2 S1   HO3 
CONECT      O4     2 S1   HO4 
CONECT      S2     4 C17  O5   O6   O7  
CONECT      O5     1 S2  
CONECT      O6     2 S2   HO6 
CONECT      O7     2 S2   HO7 
CONECT      S3     4 C21  O8   O9   O10 
CONECT      O8     1 S3  
CONECT      O9     2 S3   HO9 
CONECT      O10    2 S3   H10 
CONECT      S4     4 C31  O11  O12  O13 
CONECT      O11    2 S4   H11 
CONECT      O12    1 S4  
CONECT      O13    2 S4   H13 
CONECT      H11    1 O11 
CONECT      H13    1 O13 
CONECT      H32    1 C32 
CONECT      H27    1 C27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H6B    1 N6B 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H2B    1 N2B 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      HO9    1 O9  
CONECT      H10    1 O10 
CONECT      H9     1 C13 
CONECT      H14    1 C14 
CONECT      H12    1 C10 
CONECT      H15    1 C11 
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H17    1 C15 
CONECT      HO6    1 O6  
CONECT      HO7    1 O7  
END
HET    SFP             98
HETNAM     SFP 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-
HETNAM   2 SFP PORPHINE
FORMUL      SFP    C44 H34 N4 O12 S4

RESIDUE   SFT    155
CONECT     2C4     42C3  1H2' 2H2' 3H2' 
CONECT     2C3     42C4  2C2  1H2A 2H2A 
CONECT     2C2     42C3  2C1  1H2B 2H2B 
CONECT     2C1     42C2  2C0  1H2C 2H2C 
CONECT     2C0     42C1  1C9  1H2D 2H2D 
CONECT     1C9     42C0  1C8  1H1' 2H1' 
CONECT     1C8     41C9  1C7  1H1A 2H1A 
CONECT     1C7     41C8  1C6  1H1B 2H1B 
CONECT     1C6     41C7  1C5  1H1C 2H1C 
CONECT     1C5     41C6  1C4  1H1D 2H1D 
CONECT     1C4     41C5  1C3  1H1E 2H1E 
CONECT     1C3     41C4  1C2  1H1F 2H1F 
CONECT     1C2     41C3  1C1  1H1G 2H1G 
CONECT     1C1     41C2  1C0  1H1H 2H1H 
CONECT     1C0     41C1   C9' 1H1I 2H1I 
CONECT      C9'    41C0   C8' 1H9' 2H9' 
CONECT      C8'    4 C9'  C7' 1H8' 2H8' 
CONECT      C7'    4 C8'  C6' 1H7' 2H7' 
CONECT      C6'    4 C7'  C5' 1H6' 2H6' 
CONECT      C5'    4 C6'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  C3' 1H4' 2H4' 
CONECT      C3'    4 C4'  C2' 1H3' 2H3' 
CONECT      C2'    4 C3'  O2'  C1'  H2' 
CONECT      O2'    2 C2'  HA  
CONECT      C1'    3 C2'  O1'  N1  
CONECT      O1'    1 C1' 
CONECT      N1     3 C1'  C2   H1  
CONECT      C2     4 N1   C1   C3   H2  
CONECT      C1     4 C2   O1  1HA  2HB  
CONECT      O1     2 C1   C1* 
CONECT      C1*    4 O1   C2*  O5*  H1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2*  HB  
CONECT      O5*    2 C1*  C5* 
CONECT      C5*    4 O5*  C6*  C4*  H5* 
CONECT      C6*    4 C5*  O6* 1H6* 2H6* 
CONECT      O6*    2 C6*  H6* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  HC  
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  S   
CONECT      S      4 O3*  O3S  O1S  O2S 
CONECT      O3S    1 S   
CONECT      O1S    2 S    H1S 
CONECT      O2S    1 S   
CONECT      C3     4 C2   O2   C4   H3  
CONECT      O2     2 C3   HD  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H2'    12C4  
CONECT     2H2'    12C4  
CONECT     3H2'    12C4  
CONECT     1H2A    12C3  
CONECT     2H2A    12C3  
CONECT     1H2B    12C2  
CONECT     2H2B    12C2  
CONECT     1H2C    12C1  
CONECT     2H2C    12C1  
CONECT     1H2D    12C0  
CONECT     2H2D    12C0  
CONECT     1H1'    11C9  
CONECT     2H1'    11C9  
CONECT     1H1A    11C8  
CONECT     2H1A    11C8  
CONECT     1H1B    11C7  
CONECT     2H1B    11C7  
CONECT     1H1C    11C6  
CONECT     2H1C    11C6  
CONECT     1H1D    11C5  
CONECT     2H1D    11C5  
CONECT     1H1E    11C4  
CONECT     2H1E    11C4  
CONECT     1H1F    11C3  
CONECT     2H1F    11C3  
CONECT     1H1G    11C2  
CONECT     2H1G    11C2  
CONECT     1H1H    11C1  
CONECT     2H1H    11C1  
CONECT     1H1I    11C0  
CONECT     2H1I    11C0  
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT      H2'    1 C2' 
CONECT      HA     1 O2' 
CONECT      H1     1 N1  
CONECT      H2     1 C2  
CONECT     1HA     1 C1  
CONECT     2HB     1 C1  
CONECT      H3     1 C3  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      HB     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H4*    1 C4* 
CONECT      H6*    1 O6* 
CONECT      HC     1 O4* 
CONECT      H1S    1 O1S 
CONECT      HD     1 O2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    SFT            155
HETSYN     SFT SULFATIDE
HETNAM     SFT SULFOGALACTOCERAMIDE
FORMUL      SFT    C48 H93 N1 O12 S1

RESIDUE   SG1     30
CONECT      S1     4 C2   N17  O18  O19 
CONECT      C2     3 S1   C3   C16 
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   N6   C12 
CONECT      N6     3 C5   C7   C11 
CONECT      C7     3 N6   O8   C9  
CONECT      O8     1 C7  
CONECT      C9     4 C7   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 N6   C10 1H11 2H11 
CONECT      C12    3 C5   N13  C16 
CONECT      N13    3 C12  O14  O15 
CONECT      O14    1 N13 
CONECT      O15    1 N13 
CONECT      C16    3 C2   C12 1H16 
CONECT      N17    3 S1  1H17 2H17 
CONECT      O18    1 S1  
CONECT      O19    1 S1  
CONECT     1H17    1 N17 
CONECT     2H17    1 N17 
CONECT     1H16    1 C16 
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
END
HET    SG1             30
HETNAM     SG1 3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE
FORMUL      SG1    C10 H11 N3 O5 S1

RESIDUE   SG2     23
CONECT      S1     4 C2   N12  O13  O14 
CONECT      C2     3 S1   C3   C11 
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   N    C10 
CONECT      N      3 C5   C6   S7  
CONECT      C6     4 N   1H6  2H6  3H6  
CONECT      S7     2 N    C8  
CONECT      C8     3 S7   O9   C10 
CONECT      O9     1 C8  
CONECT      C10    3 C5   C8   C11 
CONECT      C11    3 C2   C10 1H11 
CONECT      N12    3 S1  1H12 2H12 
CONECT      O13    1 S1  
CONECT      O14    1 S1  
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT     1H3     1 C3  
CONECT     1H11    1 C11 
CONECT     1H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
END
HET    SG2             23
HETNAM     SG2 1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-
HETNAM   2 SG2 SULFONIC ACID AMIDE
FORMUL      SG2    C8 H8 N2 O3 S2

RESIDUE   SG3     25
CONECT      O3     2 P    H3  
CONECT      P      4 O3   O4   O2   C5  
CONECT      O4     2 P    H4  
CONECT      O2     1 P   
CONECT      C5     3 P    C6  2H5C 
CONECT      C6     3 C5   C7  2H6C 
CONECT      C7     4 C6   O13  C8   H7  
CONECT      O13    2 C7   H13 
CONECT      C8     4 C7   C12  F11  C9  
CONECT      C12    4 C8  1H12 2H12 3H12 
CONECT      F11    1 C8  
CONECT      C9     4 C8   O10 1H9C 2H9C 
CONECT      O10    2 C9   H10 
xxCONECT      H3     1 O3  
xxCONECT      H4     1 O4  
CONECT     2H5C    1 C5  
CONECT     2H6C    1 C6  
CONECT      H7     1 C7  
CONECT      H13    1 O13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H10    1 O10 
END
HET    SG3             25
HETNAM     SG3 [(1E,3R,4S)-4-FLUORO-3,5-DIHYDROXY-4-METHYLPENT-1-EN-
HETNAM   2 SG3 1-YL]PHOSPHONIC ACID
FORMUL      SG3    C6 H12 O5 F1 P1

RESIDUE   SGA     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   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   S   
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   HO6 
CONECT      S      4 O3   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT     3HOS    1 O3S 
END
HET    SGA             28
HETNAM     SGA O3-SULFONYLGALACTOSE
FORMUL      SGA    C6 H12 O9 S1

RESIDUE   SGB     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   OG  1HBC 2HBC 
CONECT      OG     2 CB   P1  
CONECT      O1     1 P1  
CONECT      P1     4 OG   O1   C1   O2  
CONECT      C1     4 P1  1H1C 2H1C 3H1C 
CONECT      O2     2 P1   C2  
CONECT      C2     4 O2   C4   C3   H2  
CONECT      C4     4 C2  1H4C 2H4C 3H4C 
CONECT      C3     4 C2  1H3C 2H3C 3H3C 
CONECT      OXT    2 C    HOT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HOT    1 OXT 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT      H2     1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     3H3C    1 C3  
END
HET    SGB             30
HETSYN     SGB O-ISOPROPYL METHYL PHOSPHONATE-L-SERINE
HETNAM     SGB O-[(S)-METHYL(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SGB    C7 H16 N1 O5 P1

RESIDUE   SGC     24
CONECT      C1     4 C2   O1   O5   H1  
CONECT      O1     2 C1   H1O 
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   H2O 
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   H3O 
CONECT      C4     4 C3   C5   S4   H4  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  2H6  1H6  
CONECT      O6     2 C6   H6  
CONECT      S4     2 C4   H4S 
CONECT      H1     1 C1  
CONECT      H1O    1 O1  
CONECT      H2     1 C2  
CONECT      H2O    1 O2  
CONECT      H3     1 C3  
CONECT      H3O    1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT      H6     1 O6  
CONECT      H4S    1 S4  
END
HET    SGC             24
HETNAM     SGC 4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE
FORMUL      SGC    C6 H12 O5 S1

RESIDUE   SGL     15
CONECT      C1     4 S1   C2  1H1  2H1  
CONECT      S1     2 C1   O4  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 S1   HO4 
CONECT      HO4    1 O4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
END
HET    SGL             15
HETNAM     SGL 1-HYDROXY-1-THIO-GLYCEROL
FORMUL      SGL    C3 H8 O3 S1

RESIDUE   SGM     14
CONECT      C1     4 C2   S1  1H1  2H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   O3  1H3  2H3  
CONECT      O3     2 C3   HO3 
CONECT      S1     2 C1   HS1 
CONECT      HS1    1 S1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO3    1 O3  
END
HET    SGM             14
HETNAM     SGM MONOTHIOGLYCEROL
FORMUL      SGM    C3 H8 O2 S1

RESIDUE   SGN     33
CONECT      C1     4 C2   O5   O1   H1  
CONECT      C2     4 C1   C3   N    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  1H6  2H6  
CONECT      N      3 C2   S1   HN  
CONECT      O1     2 C1   HO1 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   S2  
CONECT      S1     4 N    O1S  O2S  O3S 
CONECT      O1S    1 S1  
CONECT      O2S    1 S1  
CONECT      O3S    2 S1  3HOS 
CONECT      S2     4 O6   O4S  O5S  O6S 
CONECT      O4S    1 S2  
CONECT      O5S    1 S2  
CONECT      O6S    2 S2  6HOS 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN     1 N   
CONECT      HO1    1 O1  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
CONECT     3HOS    1 O3S 
CONECT     6HOS    1 O6S 
END
HET    SGN             33
HETNAM     SGN N,O6-DISULFO-GLUCOSAMINE
FORMUL      SGN    C6 H13 N1 O11 S2

RESIDUE   SGP     35
CONECT      P      4 S1P  O1P  O2*  O3* 
CONECT      S1P    1 P   
CONECT      O1P    2 P   1HOP 
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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 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  1HN2 2HN2 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     1HOP    1 O1P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    SGP             35
HETNAM     SGP GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOATE
FORMUL      SGP    C10 H12 N5 O6 P1 S1

RESIDUE   SGR     23
CONECT      N      3 CA   H    H2  
CONECT      CA     4 N    H1   C    CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   OG  1HBC 2HBC 
CONECT      OG     2 CB   P1  
CONECT      N4     3 P1  1H4N 2H4N 
CONECT      P1     4 OG   N4   O5   O2  
CONECT      O5     1 P1  
CONECT      O2     2 P1   C3  
CONECT      C3     4 O2  1H3C 2H3C 3H3C 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     3H3C    1 C3  
xxCONECT      HXT    1 OXT 
CONECT      H1     1 CA  
CONECT      H2     1 N   
END
HET    SGR             23
HETSYN     SGR O-(R)-METHYL PHOSPHOROAMIDATE-L-SERINE
HETNAM     SGR O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SGR    C4 H11 N2 O5 P1

RESIDUE   SGS     49
CONECT      O5     2 C1   C5  
CONECT      C1     4 O5   O1   H18  C2  
CONECT      O1     2 C1   C13 
CONECT      C13    3 O1   C21  O32 
CONECT      O32    1 C13 
CONECT      C21    3 C13  C25  H1  
CONECT      C25    3 C21  C26  H2  
CONECT      C26    3 C25  C31  C27 
CONECT      C27    3 C26  H3   C28 
CONECT      C28    3 C27  C29  O5A 
CONECT      O5A    2 C28  C7  
CONECT      C7     4 O5A  H7   H6   H5  
CONECT      C29    3 C28  O35  C30 
CONECT      O35    2 C29  H9  
CONECT      C30    3 C29  O37  C31 
CONECT      O37    2 C30  C38 
CONECT      C38    4 O37  H10  H11  H12 
CONECT      C31    3 C26  C30  H4  
CONECT      C2     4 C1   C3   H17  O13 
CONECT      O13    2 C2   H22 
CONECT      C3     4 C2   C4   H16  O3  
CONECT      O3     2 C3   H20 
CONECT      C4     4 C3   C5   H15  O4  
CONECT      O4     2 C4   H19 
CONECT      C5     4 O5   C4   H31  C6  
CONECT      C6     4 C5   H32  H33  O6  
CONECT      O6     2 C6   H34 
CONECT      H9     1 O35 
CONECT      H10    1 C38 
CONECT      H11    1 C38 
CONECT      H12    1 C38 
CONECT      H4     1 C31 
CONECT      H2     1 C25 
CONECT      H1     1 C21 
CONECT      H18    1 C1  
CONECT      H31    1 C5  
CONECT      H32    1 C6  
CONECT      H33    1 C6  
CONECT      H34    1 O6  
CONECT      H15    1 C4  
CONECT      H19    1 O4  
CONECT      H16    1 C3  
CONECT      H20    1 O3  
CONECT      H17    1 C2  
CONECT      H22    1 O13 
CONECT      H3     1 C27 
CONECT      H7     1 C7  
CONECT      H6     1 C7  
CONECT      H5     1 C7  
END
HET    SGS             49
HETSYN     SGS 1-O-SINAPOYL-BETA-D-GLUCOSE
HETNAM     SGS (E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-
HETNAM   2 SGS (HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-
HETNAM   3 SGS DIMETHOXYPHENYL)ACRYLATE
FORMUL      SGS    C17 H22 O10

RESIDUE   SGX     23
CONECT      N      3 H2   CA   H   
CONECT      CA     4 N    H1   C    CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   OG  1HA  2HB  
CONECT      OG     2 CB   P2  
CONECT      O1     1 P2  
CONECT      P2     4 OG   O1   N3   O2  
CONECT      N3     3 P2  1H3N 2H3N 
CONECT      O2     2 P2   C1  
CONECT      C1     4 O2  1H1C 2H1C 3H1C 
CONECT      OXT    2 C    HA  
CONECT      H      1 N   
CONECT     1HA     1 CB  
CONECT     2HB     1 CB  
CONECT     1H3N    1 N3  
CONECT     2H3N    1 N3  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
xxCONECT      HA     1 OXT 
CONECT      H1     1 CA  
CONECT      H2     1 N   
END
HET    SGX             23
HETSYN     SGX O-(S)-METHYL PHOSPHOROAMIDATE-L-SERINE
HETNAM     SGX O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SGX    C4 H11 N2 O5 P1

RESIDUE   SH1     67
CONECT      C1     4 C2   S1  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   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   H7  
CONECT      C8     3 C6   C7   H8  
CONECT      S1     4 C1   O1   O2   N1  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N1     3 S1   C9   H1  
CONECT      C9     4 N1   C10  C11  H9  
CONECT      C10    4 C9   O3  1H10 2H10 
CONECT      O3     2 C10  H3  
CONECT      C11    3 C9   O4   N2  
CONECT      O4     1 C11 
CONECT      N2     3 C11  C12  H2  
CONECT      C12    4 N2   C13  C14  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    3 C12  O5   N3  
CONECT      O5     1 C14 
CONECT      N3     3 C14  C15  HA  
CONECT      C15    4 N3   C16  C20  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  N4  1H18 2H18 
CONECT      N4     2 C18  C19 
CONECT      C19    3 N4   N5   N6  
CONECT      N5     3 C19 1H5N 2H5N 
CONECT      N6     3 C19 1H6N 2H6N 
CONECT      C20    4 C15  O6  1H20 2H20 
CONECT      O6     2 C20  HB  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H3     1 O3  
CONECT      H2     1 N2  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      HA     1 N3  
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H5N    1 N5  
CONECT     2H5N    1 N5  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      HB     1 O6  
END
HET    SH1             67
HETNAM     SH1 N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-
HETNAM   2 SH1 [(DIAMINOMETHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-
HETNAM   3 SH1 ALANINAMIDE
FORMUL      SH1    C20 H34 N6 O6 S1

RESIDUE   SH4     42
CONECT      O1     1 P1  
CONECT      P1     4 O1   O2   O3   C9  
CONECT      O2     1 P1  
CONECT      O3     2 P1   C1  
CONECT      C1     4 O3   H1   C2   C8  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C2   C6   H7  
CONECT      C8     4 C1  1H8  2H8  3H8  
CONECT      C9     4 P1  1H9  2H9   C10 
CONECT      C10    3 C9   C11  C17 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  N1   C16 
CONECT      N1     3 C13  HN1  C14 
CONECT      C14    3 N1   O4   C15 
CONECT      O4     1 C14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    3 C13  H16  C17 
CONECT      C17    3 C10  C16  H17 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      HN1    1 N1  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    SH4             42
HETSYN     SH4 (1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE
HETNAM     SH4 (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE
FORMUL      SH4    C17 H19 N1 O4 P1

RESIDUE   SHA     18
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     3 C1   O7   N8  
CONECT      O7     1 C7  
CONECT      N8     3 C7   O9   HN8 
CONECT      O9     2 N8   HO9 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO6    1 O6  
CONECT      HN8    1 N8  
CONECT      HO9    1 O9  
END
HET    SHA             18
HETNAM     SHA SALICYLHYDROXAMIC ACID
FORMUL      SHA    C7 H7 N1 O3

RESIDUE   SHC     32
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   C1  
CONECT      C1     4 SG   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C      3 CA   O1   OXT 
CONECT      OXT    2 C    HXT 
CONECT      O1     1 C   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
xxCONECT      HXT    1 OXT 
END
HET    SHC             32
HETNAM     SHC S-HEXYLCYSTEINE
FORMUL      SHC    C9 H19 N1 O2 S1

RESIDUE   SHF     16
CONECT      C4     3 C5   C3   O4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     3 C2   O1   OH1 
CONECT      O4     1 C4  
CONECT      O1     1 C1  
CONECT      OH1    2 C1   HO1 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO1    1 OH1 
END
HET    SHF             16
HETNAM     SHF LAEVULINIC ACID
FORMUL      SHF    C5 H8 O3

RESIDUE   SHH     39
CONECT      O1     2 N1   HO1 
CONECT      O2     1 C1  
CONECT      N1     3 O1   C1   HN1 
CONECT      C1     3 O2   N1   C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   O3   N2  
CONECT      O3     1 C8  
CONECT      N2     3 C8   C9   HN2 
CONECT      C9     3 N2   C10  C14 
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C9   C13 1H14 
CONECT     1H14    1 C14 
CONECT     1H13    1 C13 
CONECT     1H12    1 C12 
CONECT     1H11    1 C11 
CONECT     1H10    1 C10 
CONECT      HN2    1 N2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HN1    1 N1  
CONECT      HO1    1 O1  
END
HET    SHH             39
HETSYN     SHH SAHA
HETNAM     SHH OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE
FORMUL      SHH    C14 H20 N2 O3

RESIDUE   SHI     20
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C5     3 O1   C4   HC5 
CONECT      C4     3 C5   C3   C41 
CONECT      C3     3 N2   C4   O31 
CONECT      O31    2 C3   H31 
CONECT      C41    4 C4   C42 1H41 2H41 
CONECT      C42    4 C41  N1   C43 HC42 
CONECT      N1     3 C42 1HN1 2HN1 
CONECT      C43    3 C42  O41  O42 
CONECT      O41    1 C43 
CONECT      O42    2 C43 HO42 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HC5    1 C5  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     HC42    1 C42 
CONECT      H31    1 O31 
xxCONECT     HO42    1 O42 
END
HET    SHI             20
HETSYN     SHI (S)-DES-ME-AMPA
HETNAM     SHI (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID
FORMUL      SHI    C6 H8 N2 O4

RESIDUE   SHM     35
CONECT      C1     4 C2   N5   C8   H11 
CONECT      C2     4 C1   N3   C6   H12 
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   N5   O17 
CONECT      N5     3 C1   C4   HN5 
CONECT      C6     4 C2   S7   C9   H6  
CONECT      S7     2 C6   C8  
CONECT      C8     4 C1   S7   H81  H82 
CONECT      C9     4 C6   C10 1H1  1H2  
CONECT      C10    4 C9   C11 2H1  2H2  
CONECT      C11    4 C10  C12 3H1  3H2  
CONECT      C12    4 C11  C13 4H1  4H2  
CONECT      C13    4 C12  C14 5H1  5H2  
CONECT      C14    3 C13  O15  O16 
CONECT      O15    1 C14 
CONECT      O16    2 C14  H16 
CONECT      O17    1 C4  
CONECT      H11    1 C1  
CONECT      H12    1 C2  
CONECT      HN3    1 N3  
CONECT      HN5    1 N5  
CONECT      H6     1 C6  
CONECT      H81    1 C8  
CONECT      H82    1 C8  
CONECT     1H1     1 C9  
CONECT     1H2     1 C9  
CONECT     2H1     1 C10 
CONECT     2H2     1 C10 
CONECT     3H1     1 C11 
CONECT     3H2     1 C11 
CONECT     4H1     1 C12 
CONECT     4H2     1 C12 
CONECT     5H1     1 C13 
CONECT     5H2     1 C13 
xxCONECT      H16    1 O16 
END
HET    SHM             35
HETSYN     SHM 6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-
HETSYN   2 SHM HEXANOIC ACID
HETNAM     SHM HOMOBIOTIN
FORMUL      SHM    C11 H18 N2 O3 S1

RESIDUE   SHO     18
CONECT      CA     4 C   1HAC 2HAC  CB  
CONECT      CB     4 CA  1HBC 2HBC  CG  
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     4 CG   OE1 1HDC 2HDC 
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    H   
CONECT      OE1    2 CD   HE1 
CONECT      OXT    1 C   
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HE1    1 OE1 
CONECT     1HAC    1 CA  
CONECT     2HAC    1 CA  
xxCONECT      H      1 O   
END
HET    SHO             18
HETSYN     SHO 5-HYDROXYPENTANOIC ACID
HETNAM     SHO 5-HYDROXYLAEVULINIC ACID
FORMUL      SHO    C5 H10 O3

RESIDUE   SHP     63
CONECT      N      3 CA  1HN  2HN  
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*  H2* 
CONECT      C3*    3 C2*  C4*  H3* 
CONECT      C4*    3 C3*  C5*  O4* 
CONECT      O4*    2 C4*  C1  
CONECT      C5*    3 C4*  C6*  H5* 
CONECT      C6*    3 C1*  C5*  H6* 
CONECT      C1     4 O4*  C2   O5   H1  
CONECT      C2     4 C1   C3   O1   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  1H6  2H6  
CONECT      O1     2 C2   C1' 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
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' 1H6' 2H6' 
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     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
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      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
CONECT     'HO6    1 O6' 
END
HET    SHP             63
HETNAM     SHP (4-HYDROXYMALTOSEPHENYL)GLYCINE
FORMUL      SHP    C20 H29 N1 O13

RESIDUE   SHR     39
CONECT      N1     3 C10 2H1  1H1  
CONECT      C10    4 N1   C9   C11  H10 
CONECT      C9     4 C10  C8  2H9  1H9  
CONECT      C8     4 C9   C7  2H8  1H8  
CONECT      C7     4 C8   C6  2H7  1H7  
CONECT      C6     4 C7   N   2H6  1H6  
CONECT      N      3 C6   C4   H   
CONECT      C11    3 C10  O5   O6  
CONECT      O5     2 C11  HO5 
CONECT      O6     1 C11 
CONECT      C4     4 N    C3   C5   H4  
CONECT      C3     4 C4   C2  2H3  1H3  
CONECT      C2     4 C3   C1  2H2  1H2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
CONECT      C5     3 C4   O3   O4  
CONECT      O3     2 C5   HO3 
CONECT      O4     1 C5  
CONECT     2H1     1 N1  
CONECT     1H1     1 N1  
CONECT      H10    1 C10 
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT      H      1 N   
CONECT      H4     1 C4  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
xxCONECT      HO3    1 O3  
xxCONECT      HO1    1 O1  
xxCONECT      HO5    1 O5  
END
HET    SHR             39
HETNAM     SHR N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID
FORMUL      SHR    C11 H20 N2 O6

RESIDUE   SHT     52
CONECT      S1     2 CC   SK  
CONECT      OS3    1 SG2 
CONECT      SG2    4 OS3  OS1  OS2  CD  
CONECT      OS1    1 SG2 
CONECT      OS2    2 SG2 SHO2 
CONECT      CD     4 SG2  CC  1HCD 2HCD 
CONECT      CC     4 S1   CD  1HCC 2HCC 
CONECT      SK     2 S1   CK6 
CONECT      CK6    4 SK   CK5 1HK6 2HK6 
CONECT      CK5    4 CK6  CK4 1HK5 2HK5 
CONECT      CK4    4 CK5  CK3 1HK4 2HK4 
CONECT      CK3    4 CK4  CK2 1HK3 2HK3 
CONECT      CK2    3 CK3  CK1 KHC2 
CONECT      CK1    3 CK2  CK  KHC1 
CONECT      CK     3 CK1  OK   N   
CONECT      OK     1 CK  
CONECT      N      3 CK   CA   HN  
CONECT      CA     4 N    C    CB  AHC  
CONECT      C      3 CA   OXT  O   
CONECT      OXT    1 C   
CONECT      O      2 C    HO  
CONECT      CB     4 CA   CG2  O3' BHC  
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      O3'    2 CB   P   
CONECT      P      4 O3'  O1P  O2P  O8P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O8P    2 P   8HOP 
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     SHO2    1 OS2 
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HK6    1 CK6 
CONECT     2HK6    1 CK6 
CONECT     1HK5    1 CK5 
CONECT     2HK5    1 CK5 
CONECT     1HK4    1 CK4 
CONECT     2HK4    1 CK4 
CONECT     1HK3    1 CK3 
CONECT     2HK3    1 CK3 
CONECT     KHC2    1 CK2 
CONECT     KHC1    1 CK1 
CONECT      HN     1 N   
CONECT     AHC     1 CA  
CONECT     BHC     1 CB  
xxCONECT      HO     1 O   
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT     2HOP    1 O2P 
xxCONECT     8HOP    1 O8P 
END
HET    SHT             52
HETNAM     SHT O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-
HETNAM   2 SHT ENOYL}-L-THREONINE
FORMUL      SHT    C13 H24 N1 O10 P1 S3

RESIDUE   SHU     21
CONECT      C4     3 C3   C5   O4L 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     3 C5   O6   C7  
CONECT      O6     1 C6  
CONECT      C7     4 C6  1HC  2HC  3HC  
CONECT      C3     4 C4   C2  1HC3 2HC3 
CONECT      C2     4 C3   C1  1HC2 2HC2 
CONECT      C1     3 C2   O1   OH1 
CONECT      O1     1 C1  
CONECT      OH1    2 C1   HH1 
CONECT      O4L    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC     1 C7  
CONECT     2HC     1 C7  
CONECT     3HC     1 C7  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
xxCONECT      HH1    1 OH1 
END
HET    SHU             21
HETSYN     SHU SUCCINYLACETONE
HETNAM     SHU 4,6-DIOXOHEPTANOIC ACID
FORMUL      SHU    C7 H10 O4

RESIDUE   SHV     23
CONECT      C1     3 O1   O2   C2  
CONECT      O1     2 C1   HO1 
CONECT      O2     1 C1  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    SHV             23
HETNAM     SHV HEPTANOIC ACID
FORMUL      SHV    C7 H14 O2

RESIDUE   SHY     57
CONECT      N1     2 C3   H1N 
CONECT      C3     3 N1   N2   C4  
CONECT      N2     3 C3  1H2N 2H2N 
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 1H12 2H12 
CONECT      C13    4 C12  C14  O20  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 N11  C14  C16  H15 
CONECT      C16    4 C15  C17  C22  H16 
CONECT      C17    3 C16  N19  O24 
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 1H23 2H23 
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  O27 1H28 2H28 
CONECT      O20    2 C13  H20 
CONECT      O27    2 C28  C26 
CONECT      C26    3 C30  O27  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      O24    1 C17 
CONECT      H1N    1 N1  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      H22    1 C22 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H20    1 O20 
CONECT      H16    1 C16 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H32    1 C32 
CONECT      H25    1 C25 
CONECT      H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
END
HET    SHY             57
HETNAM     SHY 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-
HETNAM   2 SHY 7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-
HETNAM   3 SHY 4-YL]BENZENECARBOXIMIDAMIDE
FORMUL      SHY    C24 H24 N4 O5

RESIDUE   SI2     40
CONECT      C1     3 C2   O1A  O1B 
CONECT      C2     4 C1   C3   O6   O2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   N5   C6   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  1H9  2H9  
CONECT      C10    3 N5   C11  O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
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      O10    1 C10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN5    1 N5  
CONECT     1HOB    1 O1B 
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
END
HET    SI2             40
HETNAM     SI2 O-SIALIC ACID (CHAIR CONFORMATION)
FORMUL      SI2    C11 H19 N1 O9

RESIDUE   SIA     40
CONECT      C1     3 C2   O1A  O1B 
CONECT      C2     4 C1   C3   O6   O2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   N5   C6   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  1H9  2H9  
CONECT      C10    3 N5   C11  O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
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      O10    1 C10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN5    1 N5  
CONECT     1HOB    1 O1B 
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
END
HET    SIA             40
HETNAM     SIA O-SIALIC ACID
FORMUL      SIA    C11 H19 N1 O9

RESIDUE   SIF     26
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  SI    H3  
CONECT     SI      4 C3   C5   C6   C7  
CONECT      C4     3 C3   O3   O4  
CONECT      O3     1 C4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4SI   1H5  2H5  3H5  
CONECT      C6     4SI   1H6  2H6  3H6  
CONECT      C7     4SI   1H7  2H7  3H7  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    SIF             26
HETNAM     SIF 3-TRIMETHYLSILYLSUCCINIC ACID
FORMUL      SIF    C7 H14 O4 SI1

RESIDUE   SIG     77
CONECT      C1     3 C2   C6   O13 
CONECT      C2     3 C1   C3   O12 
CONECT      C3     3 C2   C4   O7  
CONECT      C4     3 C3   C5   C10 
CONECT      C5     3 C4   C6   O14 
CONECT      C6     3 C1   C5   H6  
CONECT      O7     2 C3   C8  
CONECT      C8     3 O7   C9   C20 
CONECT      C9     3 C8   C10  C33 
CONECT      C10    3 C4   C9   O15 
CONECT      O12    2 C2   HO2 
CONECT      O13    2 C1   C26 
CONECT      O14    2 C5   C16 
CONECT      O15    1 C10 
CONECT      C16    4 O14 1H16 2H16 3H16 
CONECT      C20    4 C8   C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23  C27  H22 
CONECT      C23    4 C22  C24  C28  H23 
CONECT      C24    4 C23  C25  C35  H24 
CONECT      C25    4 C24  C29  C34  H25 
CONECT      C26    4 O13 1H26 2H26 3H26 
CONECT      C27    4 C22 1H27 2H27 3H27 
CONECT      C28    4 C23 1H28 2H28 3H28 
CONECT      C29    3 C25  C30  H29 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C31  C36  H32 
CONECT      C33    4 C9  1H33 2H33 3H33 
CONECT      C34    4 C25 1H34 2H34 3H34 
CONECT      C35    4 C24 1H35 2H35 3H35 
CONECT      C36    3 C32  C37  C39 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT      C39    4 C36 1H39 2H39 3H39 
CONECT      H6     1 C6  
CONECT      HO2    1 O12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
END
HET    SIG             77
HETNAM     SIG STIGMATELLIN
FORMUL      SIG    C30 H42 O5

RESIDUE   SIH     65
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     1 C3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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  O11  H11 
CONECT      O11    2 C11  CH1 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    3 C17  C21  O20 
CONECT      O20    1 C20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      CH1    3 O11  OH1  CH2 
CONECT      OH1    1 CH1 
CONECT      CH2    4 CH1  CH3 1HH2 2HH2 
CONECT      CH3    4 CH2  CH4 1HH3 2HH3 
CONECT      CH4    3 CH3  OH4  OH5 
CONECT      OH4    1 CH4 
CONECT      OH5    2 CH4 5HOH 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     5HOH    1 OH5 
END
HET    SIH             65
HETNAM     SIH PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
FORMUL      SIH    C25 H34 O6

RESIDUE   SIL     41
CONECT      C1     3 C2  1H1  2H1  
CONECT      C2     3 C1   C5   H2  
CONECT      C5     4 C2   C7  1H5  2H5  
CONECT      C7     4 C5   C10 1H7  2H7  
CONECT      C10    4 C7   C13 1H10 2H10 
CONECT      C13    4 C10  P16 1H13 2H13 
CONECT      P16    4 C13  O1   O20  O21 
CONECT      O20    1 P16 
CONECT      O21    2 P16  C23 
CONECT      C23    4 O21 1H23 2H23  C24 
CONECT      C24    4 C23  H24  O28  C27 
CONECT      C27    4 C24  O31 1H27 2H27 
CONECT      O28    2 C24  C30 
CONECT      C30    4 O28  O31  C34  C38 
CONECT      O31    2 C27  C30 
CONECT      C34    4 C30 1H34 2H34 3H34 
CONECT      C38    4 C30 1H38 2H38 3H38 
CONECT      O1     2 P16  HO1 
xxCONECT      HO1    1 O1  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
END
HET    SIL             41
HETSYN     SIL O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL
HETSYN   2 SIL PHOSPHONATE, O-[(S)-IPG] 6-HEXENYL PHOSPHONATE
HETNAM     SIL [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN
HETNAM   2 SIL HEX-5-ENYLPHOSPHONATE
FORMUL      SIL    C12 H23 O5 P1

RESIDUE   SIM     71
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  1H2  2H2  
CONECT      C3     4 O3   C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 O5   C4   C6   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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  H16  C24 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    4 O14  C15  C13  H14 
CONECT      C13    4 C8   C12  C14  H13 
CONECT      C9A    4 C9  1H9A 2H9A 3H9A 
CONECT      C18    3 O14  O18  C19 
CONECT      C19    4 C18  C20  C22  C23 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C19 1H22 2H22 3H22 
CONECT      C23    4 C19 1H23 2H23 3H23 
CONECT      C24    4 C16 1H24 2H24 3H24 
CONECT      H13    1 C13 
CONECT      H1B    1 O1B 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H9A    1 C9A 
CONECT     2H9A    1 C9A 
CONECT     3H9A    1 C9A 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    SIM             71
HETSYN     SIM DIMETHYL-COMPACTIN
HETNAM     SIM SIMVASTATIN
FORMUL      SIM    C25 H40 O6

RESIDUE   SIN     14
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   O3   O4  
CONECT      O3     1 C4  
CONECT      O4     2 C4   HO4 
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    SIN             14
HETNAM     SIN SUCCINIC ACID
FORMUL      SIN    C4 H6 O4

RESIDUE   SK2     50
CONECT      O6     2 S1   HO6 
CONECT      S1     4 O6   N3   O4   O5  
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      N3     3 S1   C15  HN3 
CONECT      C15    3 N3   C14  C16 
CONECT      C16    3 C15  C1   H16 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C2   C12 
CONECT      C12    4 C13  N2  1H12 2H12 
CONECT      N2     3 C12  C4   C7  
CONECT      C4     4 N2   C5   C3   H4  
CONECT      C5     3 C4   N1   O1  
CONECT      O1     1 C5  
CONECT      N1     3 C5   C6   HN1 
CONECT      C6     4 N1  1H6  2H6  3H6  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     3 C13  C3   C1  
CONECT      C1     3 C16  C2   H1  
CONECT      C7     3 N2   O3   O2  
CONECT      O3     1 C7  
CONECT      O2     2 C7   C8  
CONECT      C8     4 O2   C11 1H8  2H8  
CONECT      C11    3 C8   C18  C19 
CONECT      C19    3 C11  C9   H19 
CONECT      C9     3 C19  C17  H9  
CONECT      C18    3 C11  C10  H18 
CONECT      C10    3 C18  C17  H10 
CONECT      C17    3 C9   C10  H17 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H18    1 C18 
CONECT      H10    1 C10 
CONECT      H17    1 C17 
CONECT      H9     1 C9  
CONECT      H19    1 C19 
CONECT      H14    1 C14 
CONECT      HN3    1 N3  
CONECT      HO6    1 O6  
CONECT      H16    1 C16 
CONECT      H1     1 C1  
END
HET    SK2             50
HETNAM     SK2 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-
HETNAM   2 SK2 ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER
FORMUL      SK2    C19 H21 N3 O6 S1

RESIDUE   SK3     34
CONECT      C5     4 C1   C4   N5   H5  
CONECT      N5     3 C5   C6   HN5 
CONECT      C4     4 C5   C3   O4   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   O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      C6     4 N5   C7  1H6  2H6  
CONECT      C7     3 C6   C8   C12 
CONECT      C12    3 C7   C11  H12 
CONECT      C11    3 C12  C10  H11 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C11  C9   H10 
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      HO1    1 O1  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
END
HET    SK3             34
HETNAM     SK3 (1R,2R,3S,4S,5R)-5-(BENZYLAMINO)CYCLOPENTANE-1,2,3,4-
HETNAM   2 SK3 TETROL
FORMUL      SK3    C12 H17 N1 O4

RESIDUE   SKA     21
CONECT     CL4     1 C4  
CONECT      C4     3CL4   C5   C3  
CONECT      C5     3 C4   C11  C6  
CONECT      C11    4 C5   N10 1H11 2H11 
CONECT      N10    3 C11  H10  C9  
CONECT      C9     4 N10  C8  1H9  2H9  
CONECT      C8     4 C9   C6  1H8  2H8  
CONECT      C6     3 C5   C8   C1  
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C4   C2  CL3  
CONECT     CL3     1 C3  
CONECT      H10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
END
HET    SKA             21
HETSYN     SKA SK&F 64139
HETNAM     SKA 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE
FORMUL      SKA    C9 H9 N1 CL2

RESIDUE   SKD     37
CONECT      C1     3 C2   O1A  O1B 
CONECT      C2     4 C1   C3   O6   O7  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   N5   C6   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  1H9  2H9  
CONECT      C10    3 N5   C11  O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
CONECT      O4     2 C4   HO4 
CONECT      O6     2 C2   C6  
CONECT      O7     2 C2   C7  
CONECT      O8     2 C8   HO8 
CONECT      O9     2 C9   HO9 
CONECT      O10    1 C10 
CONECT     1HOB    1 O1B 
CONECT     1H3     1 C3  
CONECT     2H3     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      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    SKD             37
HETSYN     SKD 2,7-ANHYDRO-NEU5AC
HETNAM     SKD 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-
HETNAM   2 SKD DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID
FORMUL      SKD    C11 H17 N1 O8

RESIDUE   SKF     26
CONECT      C4     3 C5   C9   HC4 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C5   C7   S   
CONECT      C7     3 C6   C8   HC7 
CONECT      S      4 C6   O1   O2   N   
CONECT      C8     3 C7   C9   C1  
CONECT      C9     3 C4   C8   C3  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N      3 S    H1N  H2N 
CONECT      C1     4 C8   N1  1HC1 2HC1 
CONECT      C2     4 C3   N1  1HC2 2HC2 
CONECT      C3     4 C9   C2  1HC3 2HC3 
CONECT      N1     3 C1   C2   HN1 
CONECT      H1N    1 N   
CONECT      H2N    1 N   
CONECT      HC5    1 C5  
CONECT      HC4    1 C4  
CONECT      HC7    1 C7  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HN1    1 N1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
END
HET    SKF             26
HETNAM     SKF 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE
FORMUL      SKF    C9 H12 N2 O2 S1

RESIDUE   SKM     22
CONECT      O12    2 C8   H12 
CONECT      C8     4 O12  C9   H8   C6  
CONECT      C6     4 C8   H6   O7   C5  
CONECT      O7     2 C6   HO7 
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     3 C5   C1   C10 
CONECT      C1     3 C4   O2   O3  
CONECT      O2     2 C1   HO2 
CONECT      O3     1 C1  
CONECT      C10    3 C4   H10  C9  
CONECT      C9     4 C8   C10  H9   O11 
CONECT      O11    2 C9   H11 
xxCONECT      HO2    1 O2  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H11    1 O11 
CONECT      H8     1 C8  
CONECT      H12    1 O12 
CONECT      H6     1 C6  
CONECT      HO7    1 O7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
END
HET    SKM             22
HETSYN     SKM SHIKIMATE
HETNAM     SKM (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC
HETNAM   2 SKM ACID
FORMUL      SKM    C7 H10 O5

RESIDUE   SKP     42
CONECT      C1     3 C7   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     4 C2   H3   O1   C4  
CONECT      C4     4 C3   H4   O2   C5  
CONECT      C5     4 C4   H5   O3   C6  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     3 C1   O4   O5  
CONECT      O1     2 C3   P1  
CONECT      O2     2 C4   HO2 
CONECT      O3     2 C5   C8  
CONECT      O4     2 C7   HO4 
CONECT      O5     1 C7  
CONECT      P1     4 O1   O6   O7   O8  
CONECT      O6     1 P1  
CONECT      O7     2 P1   HO7 
CONECT      O8     2 P1   HO8 
CONECT      C8     4 O3   O14  C10  C9  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    3 C8   O9   O10 
CONECT      O9     1 C10 
CONECT      O10    2 C10  H10 
CONECT      P2     4 O14  O11  O12  O13 
CONECT      O11    1 P2  
CONECT      O12    2 P2   H12 
CONECT      O13    2 P2   H13 
CONECT      O14    2 C8   P2  
xxCONECT      HO4    1 O4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
xxCONECT      HO7    1 O7  
xxCONECT      HO8    1 O8  
CONECT      H4     1 C4  
CONECT      HO2    1 O2  
CONECT      H5     1 C5  
xxCONECT      H12    1 O12 
xxCONECT      H13    1 O13 
xxCONECT      H10    1 O10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    SKP             42
HETSYN     SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-
HETSYN   2 SKP PHOSPHATE
HETNAM     SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-
HETNAM   2 SKP PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID
FORMUL      SKP    C10 H16 O14 P2

RESIDUE   SL1     77
CONECT      N1     3 C1   S    H1  
CONECT      C1     4 N1   C2   N4   HA  
CONECT      C2     3 C1   O1   N2  
CONECT      O1     1 C2  
CONECT      N2     3 C2   C3   C7  
CONECT      C3     4 N2   C4  1H3C 2H3C 
CONECT      C4     3 C3   O3   N3  
CONECT      O3     1 C4  
CONECT      N3     3 C4   C5   H3  
CONECT      C5     4 N3   C6   C20  H5  
CONECT      C6     3 C5   O2   H6  
CONECT      O2     2 C6   HO' 
CONECT      C7     3 N2   C9   C19 
CONECT      C9     3 C7   C8   C16 
CONECT      C8     3 C9   N4   C10 
CONECT      N4     2 C1   C8  
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  H15 
CONECT      C16    3 C9   C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C7   C18  H19 
CONECT      C20    4 C5   C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  N5  1H22 2H22 
CONECT      N5     3 C22  C23  HB  
CONECT      C23    3 N5   N6   N7  
CONECT      N6     3 C23 1H6N 2H6N 
CONECT      N7     2 C23  H7  
CONECT      S      4 N1   O4   O5   C24 
CONECT      O4     1 S   
CONECT      O5     1 S   
CONECT      C24    4 S    C25 1H24 2H24 
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      H1     1 N1  
CONECT      HA     1 C1  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      HB     1 N5  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H26    1 C26 
CONECT      H30    1 C30 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      HO'    1 O2  
CONECT      H6     1 C6  
CONECT      H7     1 N7  
END
HET    SL1             77
HETNAM     SL1 N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-
HETNAM   2 SL1 2-{(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-
HETNAM   3 SL1 DIHYDRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE
FORMUL      SL1    C30 H34 N7 O5 S1

RESIDUE   SL2     63
CONECT      PB     4 O1B  O2B  O3A  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      O3B    1 PB  
CONECT      PA     4 O3A  O1A  O2A  O5' 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O5'    2 PA   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' H22' 
CONECT      C2'    4 C3'  C1' H21'  O3' 
CONECT      C1'    4 O4'  C2'  H1'  N9  
CONECT      N9     3 C1'  C4   C8  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 N1   C5   N6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N6     3 C6   H61  H62 
CONECT      O3'    2 C2'  C1  
CONECT      C1     3 O3'  OC   CA  
CONECT      OC     1 C1  
CONECT      CA     3 C1   CB   CE  
CONECT      CB     3 CA   HCB  CC  
CONECT      CC     4 CB   CC1  CC2  ND  
CONECT      CC1    4 CC  H1CC H2CC H3CC 
CONECT      CC2    4 CC  H4CC H5CC H6CC 
CONECT      ND     3 CC   OR   CE  
CONECT      OR     2 ND   HOR 
CONECT      CE     4 CA   ND   CE1  CE2 
CONECT      CE1    4 CE  H1CE H2CE H3CE 
CONECT      CE2    4 CE  H4CE H5CE H6CE 
CONECT      H1'    1 C1' 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H61    1 N6  
CONECT      H62    1 N6  
CONECT      H4'    1 C4' 
CONECT     H51'    1 C5' 
CONECT     H52'    1 C5' 
CONECT     H21'    1 C2' 
CONECT      H3'    1 C3' 
CONECT     H22'    1 C3' 
CONECT      HCB    1 CB  
CONECT     H1CC    1 CC1 
CONECT     H2CC    1 CC1 
CONECT     H3CC    1 CC1 
CONECT     H4CC    1 CC2 
CONECT     H5CC    1 CC2 
CONECT     H6CC    1 CC2 
CONECT      HOR    1 OR  
CONECT     H1CE    1 CE1 
CONECT     H2CE    1 CE1 
CONECT     H3CE    1 CE1 
CONECT     H4CE    1 CE2 
CONECT     H5CE    1 CE2 
CONECT     H6CE    1 CE2 
END
HET    SL2             63
HETNAM     SL2 3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-
HETNAM   2 SL2 YL) ADENOSINE 5'-DIPHOSPHATE
FORMUL      SL2    C19 H25 N6 O11 P2

RESIDUE   SL3     63
CONECT      N6     3 H61  H62  C6  
CONECT      C6     3 N6   N1   C5  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   H2   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   H8   N9  
CONECT      N9     3 C4   C8   C1' 
CONECT      C1'    4 N9   H1'  C2'  O4' 
CONECT      C2'    4 C1' H21' H22'  C3' 
CONECT      O4'    2 C1'  C4' 
CONECT      C4'    4 O4'  H4'  C5'  C3' 
CONECT      C5'    4 C4' H51' H52'  O5' 
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  O2B  O1B  O3B 
CONECT      O2B    1 PB  
CONECT      O1B    1 PB  
CONECT      O3B    1 PB  
CONECT      C3'    4 C2'  C4'  H3'  O3' 
CONECT      O3'    2 C3'  C1  
CONECT      C1     3 O3'  OC   CA  
CONECT      OC     1 C1  
CONECT      CA     3 C1   CB   CE  
CONECT      CB     3 CA   HCB  CC  
CONECT      CC     4 CB   CC1  CC2  ND  
CONECT      CC1    4 CC  H1CC H2CC H3CC 
CONECT      CC2    4 CC  H4CC H5CC H6CC 
CONECT      ND     3 CC   OR   CE  
CONECT      OR     2 ND   HOR 
CONECT      CE     4 CA   ND   CE2  CE1 
CONECT      CE2    4 CE  H4CE H5CE H6CE 
CONECT      CE1    4 CE  H1CE H2CE H3CE 
CONECT      H61    1 N6  
CONECT      H62    1 N6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT     H21'    1 C2' 
CONECT     H22'    1 C2' 
CONECT      H4'    1 C4' 
CONECT     H51'    1 C5' 
CONECT     H52'    1 C5' 
CONECT      H3'    1 C3' 
CONECT      HCB    1 CB  
CONECT     H1CC    1 CC1 
CONECT     H2CC    1 CC1 
CONECT     H3CC    1 CC1 
CONECT     H4CC    1 CC2 
CONECT     H5CC    1 CC2 
CONECT     H6CC    1 CC2 
CONECT      HOR    1 OR  
CONECT     H4CE    1 CE2 
CONECT     H5CE    1 CE2 
CONECT     H6CE    1 CE2 
CONECT     H1CE    1 CE1 
CONECT     H2CE    1 CE1 
CONECT     H3CE    1 CE1 
END
HET    SL3             63
HETNAM     SL3 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-
HETNAM   2 SL3 YL) ADENOSINE 5'-DIPHOSPHATE
FORMUL      SL3    C19 H25 N6 O11 P2

RESIDUE   SLB     40
CONECT      C1     3 C2   O1A  O1B 
CONECT      C2     4 C1   C3   O6   O2  
CONECT      C3     4 C2   C4  1H3  2H3  
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  1H9  2H9  
CONECT      C10    3 C11  N5   O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N5     3 C5   C10  HN5 
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
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      O10    1 C10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HN5    1 N5  
CONECT     1HOB    1 O1B 
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
CONECT      HO7    1 O7  
CONECT      HO8    1 O8  
CONECT      HO9    1 O9  
END
HET    SLB             40
HETSYN     SLB BETA-SIALIC ACID
HETNAM     SLB 5-N-ACETYL-BETA-D-NEURAMINIC ACID
FORMUL      SLB    C11 H19 N1 O9

RESIDUE   SLE     24
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   CH   C3   H2  
CONECT      CH     4 C2   S   1HH  2HH  
CONECT      S      2 CH   HS  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   CM   H4  
CONECT      CM     4 C4  1HM  2HM  3HM  
CONECT      C5     4 C4  1H5  2H5  3H5  
xxCONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT      HS     1 S   
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
END
HET    SLE             24
HETNAM     SLE 2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID
FORMUL      SLE    C7 H14 O2 S1

RESIDUE   SLF    136
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    4 C32  C30 1H31 2H31 
CONECT      C30    4 C31  C29 1H30 2H30 
CONECT      C29    4 C30  C28 1H29 2H29 
CONECT      C28    4 C29  C27 1H28 2H28 
CONECT      C27    4 C28  C26 1H27 2H27 
CONECT      C26    4 C27  C25 1H26 2H26 
CONECT      C25    4 C26  C24 1H25 2H25 
CONECT      C24    4 C25  C23 1H24 2H24 
CONECT      C23    4 C24  C22 1H23 2H23 
CONECT      C22    4 C23  C21 1H22 2H22 
CONECT      C21    4 C22  C20 1H21 2H21 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  C18 1H19 2H19 
CONECT      C18    3 C19  O2   N   
CONECT      O2     1 C18 
CONECT      N      3 C18  C1   HN  
CONECT      C1     4 N    C    C2   H1  
CONECT      C      4 C1   O   1H   2H   
CONECT      O      2 C    C36 
CONECT      C36    4 O    O8   C37  H36 
CONECT      O8     2 C36  C40 
CONECT      C40    4 O8   C41  C39  H40 
CONECT      C41    4 C40  O9  1H41 2H41 
CONECT      O9     2 C41  HO9 
CONECT      C39    4 C40  O7   C38  H39 
CONECT      O7     2 C39  HO7 
CONECT      C38    4 C39  O5   C37  H38 
CONECT      O5     2 C38  S   
CONECT      S      4 O5   O6   O12  O13 
CONECT      O6     2 S    HO6 
CONECT      O12    1 S   
CONECT      O13    1 S   
CONECT      C37    4 C36  C38  O4   H37 
CONECT      O4     2 C37  HO4 
CONECT      C2     4 C1   O1   C3   H2  
CONECT      O1     2 C2   HO1 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HN     1 N   
CONECT      H1     1 C1  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      H36    1 C36 
CONECT      H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT      HO9    1 O9  
CONECT      H39    1 C39 
CONECT      HO7    1 O7  
CONECT      H38    1 C38 
CONECT      HO6    1 O6  
CONECT      H37    1 C37 
CONECT      HO4    1 O4  
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    SLF            136
HETNAM     SLF SULFATE-3-D-GALACTOSYL-BETA-1-1-N-STEAROYL-D-
HETNAM   2 SLF SPHINGOSINE
FORMUL      SLF    C42 H81 N1 O11 S1

RESIDUE   SLN     69
CONECT      O1B    2 PB   H1B 
CONECT      PB     4 O1B  O3A  O2B  O3B 
CONECT      O2B    2 PB   H2B 
CONECT      O3B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O2   O1A  O2A 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
CONECT      O2     2 PA   C2' 
CONECT      C2'    4 O2   C1A  C1'  H21 
CONECT      C1A    4 C2'  NB  H1AA H2AA 
CONECT      NB     3 C1A  C1B  HNB 
CONECT      C1B    3 NB   CA   OC  
CONECT      OC     1 C1B 
CONECT      CA     4 C1B  CB   CE   HCA 
CONECT      CB     4 CA   CC  HCB1 HCB2 
CONECT      CC     4 CB   ND   CC1  CC2 
CONECT      CC1    4 CC  H1CC H2CC H3CC 
CONECT      CC2    4 CC  H4CC H5CC H6CC 
CONECT      ND     3 CC   OR   CE  
CONECT      OR     2 ND   HOR 
CONECT      CE     4 CA   ND   CE1  CE2 
CONECT      CE1    4 CE  H1CE H2CE H3CE 
CONECT      CE2    4 CE  H4CE H5CE H6CE 
CONECT      C1'    4 C2'  N1   H11  H12 
CONECT      N1     3 C1'  CB1  HN1 
CONECT      CB1    3 N1   CB2  CB6 
CONECT      CB2    3 CB1  CB3 NN1  
CONECT     NN1     3 CB2  ON1  ON2 
CONECT      ON1    2NN1   H1  
CONECT      ON2    1NN1  
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB4    3 CB3  NA1  CB5 
CONECT      NA1    2 CB4  NA2 
CONECT      NA2    2 NA1  NA3 
CONECT      NA3    2 NA2  HA3 
CONECT      CB5    3 CB4  CB6  HB5 
CONECT      CB6    3 CB1  CB5  HB6 
CONECT      HOR    1 OR  
CONECT     H1CC    1 CC1 
CONECT     H2CC    1 CC1 
CONECT     H3CC    1 CC1 
CONECT     H4CC    1 CC2 
CONECT     H5CC    1 CC2 
CONECT     H6CC    1 CC2 
CONECT     HCB1    1 CB  
CONECT     HCB2    1 CB  
CONECT      HCA    1 CA  
CONECT      HNB    1 NB  
CONECT     H1AA    1 C1A 
CONECT     H2AA    1 C1A 
CONECT      H21    1 C2' 
xxCONECT      H1A    1 O1A 
xxCONECT      H1B    1 O1B 
xxCONECT      H2B    1 O2B 
CONECT      H11    1 C1' 
CONECT      H12    1 C1' 
CONECT      HN1    1 N1  
CONECT      HB3    1 CB3 
CONECT      HA3    1 NA3 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      H1     1 ON1 
CONECT     H1CE    1 CE1 
CONECT     H2CE    1 CE1 
CONECT     H3CE    1 CE1 
CONECT     H4CE    1 CE2 
CONECT     H5CE    1 CE2 
CONECT     H6CE    1 CE2 
END
HET    SLN             69
HETSYN     SLN (SL-NANDP)
HETNAM     SLN 1-(4-AZIDO-2-NITROPHENYL)AMINO-3-(1-OXYL-2,2,5,5-
HETNAM   2 SLN TETRAMETHYLPYRROLIDINYL-3-CARBAMIDO)-2-
HETNAM   3 SLN PROPYLDISPHOSPHATE
FORMUL      SLN    C18 H31 N7 O11 P2

RESIDUE   SLT     82
CONECT      O17    1 C17 
CONECT      C17    3 O17  N12  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      N12    3 C17  C12  H11 
CONECT      C12    4 N12  C13  H12  C11 
CONECT      C13    4 C12  O13  H13  C14 
CONECT      O13    2 C13  C9  
CONECT      C14    4 C13  H14  O14  C15 
CONECT      O14    2 C14  H9  
CONECT      C15    4 C14  H15  O15  C16 
CONECT      O15    2 C15  H10 
CONECT      C16    4 C15 1H16 2H16  O16 
CONECT      O16    2 C16  H16 
CONECT      C11    4 C12  H17  O11  C10 
CONECT      O11    2 C11  H18 
CONECT      C10    4 C11  C9  1H10 2H10 
CONECT      C9     4 O13  C10  C19  O9  
CONECT      C19    3 C9   O20  O19 
CONECT      O20    2 C19  H20 
CONECT      O19    1 C19 
CONECT      O9     2 C9   C3  
CONECT      C3     4 O9   H3   C2   C4  
CONECT      C4     4 C3   C5   H4   O4  
CONECT      C5     4 C4   O5   H5   C6  
CONECT      O5     2 C5   C1  
CONECT      C6     4 C5  1H6  2H6   O6  
CONECT      O6     2 C6   HO6 
CONECT      O4     2 C4   HO4 
CONECT      C2     4 C3   H2   O2   C1  
CONECT      O2     2 C2   HO2 
CONECT      C1     4 O5   C2   H1   O1  
CONECT      O1     2 C1   C4A 
CONECT      C4A    4 O1   H4A  C3A  C5A 
CONECT      C5A    4 C4A  O5A  H5A  C6A 
CONECT      O5A    2 C5A  C1A 
CONECT      C6A    4 C5A 1H6A 2H6A  O6A 
CONECT      O6A    2 C6A  H6A 
CONECT      C3A    4 C4A  H3A  O3A  C2A 
CONECT      O3A    2 C3A  H6  
CONECT      C2A    4 C3A  H2A  O2A  C1A 
CONECT      O2A    2 C2A  H7  
CONECT      C1A    4 O5A  C2A  H1A  O1A 
CONECT      O1A    2 C1A  H8  
xxCONECT      H20    1 O20 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H4A    1 C4A 
CONECT      H3A    1 C3A 
CONECT      H6     1 O3A 
CONECT      H2A    1 C2A 
CONECT      H7     1 O2A 
CONECT      H1A    1 C1A 
CONECT      H8     1 O1A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT      H6A    1 O6A 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H9     1 O14 
CONECT      H15    1 C15 
CONECT      H10    1 O15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H16    1 O16 
CONECT      H12    1 C12 
CONECT      H11    1 N12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H17    1 C11 
CONECT      H18    1 O11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    SLT             82
HETSYN     SLT LACTOSE SIALIC ACID; ALPHA(2,3) SIALYL LACTOSE
HETNAM     SLT 5-(ACETYLAMINO)-3,5-DIDEOXYNON-2-ULOPYRANONOSYL-(2->3)
HETNAM   2 SLT -BETA-D-LYXO-HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
FORMUL      SLT    C23 H39 N1 O19

RESIDUE   SLU     58
CONECT      O39    1 C16 
CONECT      C16    3 O39  C14  N40 
CONECT      C14    3 C16  N15  C13 
CONECT      N15    2 C14  C11 
CONECT      C13    3 C14  H13  S12 
CONECT      S12    2 C13  C11 
CONECT      C11    3 N15  S12  C8  
CONECT      C8     3 C11  N7   S9  
CONECT      S9     2 C8   C4  
CONECT      C4     3 S9   C5   C3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   O10  C1  
CONECT      O10    2 C6   H10 
CONECT      C3     3 C4   N7   C2  
CONECT      N7     2 C8   C3  
CONECT      C2     3 C3   H2   C1  
CONECT      C1     3 C6   C2   H1  
CONECT      N40    3 C16  H40  S17 
CONECT      S17    4 N40  O18  O19  O20 
CONECT      O18    1 S17 
CONECT      O19    1 S17 
CONECT      O20    2 S17  C21 
CONECT      C21    4 O20 1H21 2H21  C22 
CONECT      C22    4 C21  H22  O26  C23 
CONECT      C23    4 C22  C24  H23  O27 
CONECT      O27    2 C23  H27 
CONECT      C24    4 C23  C25  H24  O28 
CONECT      O28    2 C24  H28 
CONECT      C25    4 C24  O26  H25  N35 
CONECT      O26    2 C22  C25 
CONECT      N35    3 C25  C36  C32 
CONECT      C32    3 N35  C33  N31 
CONECT      N31    2 C32  C30 
CONECT      C30    3 N31  H30  N29 
CONECT      N29    2 C30  C34 
CONECT      C33    3 C32  N37  C34 
CONECT      C34    3 N29  C33  N38 
CONECT      N38    3 C34 1H38 2H38 
CONECT      N37    2 C33  C36 
CONECT      C36    3 N35  N37  H36 
CONECT      H10    1 O10 
CONECT      H5     1 C5  
CONECT      H13    1 C13 
CONECT      H40    1 N40 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT      H36    1 C36 
CONECT      H30    1 C30 
CONECT     1H38    1 N38 
CONECT     2H38    1 N38 
CONECT      H24    1 C24 
CONECT      H28    1 O28 
CONECT      H23    1 C23 
CONECT      H27    1 O27 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
END
HET    SLU             58
HETNAM     SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE
FORMUL      SLU    C21 H18 N8 O8 S3

RESIDUE   SLZ     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HZ  2HZ  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
xxCONECT      HXT    1 OXT 
END
HET    SLZ             22
HETNAM     SLZ L-THIALYSINE
FORMUL      SLZ    C5 H12 N2 O2 S1

RESIDUE   SM       1
CONECT     SM      0
END
HET    SM               1
HETNAM     SM  SAMARIUM (III) ION
FORMUL      SM     SM1 3+

RESIDUE   SM1     61
CONECT      N6     31H6N 2H6N  C18 
CONECT      C18    3 N6   N5   N4  
CONECT      N5     2 C18  H51 
CONECT      N4     3 C18  C14  H4  
CONECT      C14    3 N4   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  1H11 2H11 
CONECT      N3     3 C11  C10  H3  
CONECT      C10    3 N3   O5   C8  
CONECT      O5     1 C10 
CONECT      C8     4 C10  C22  N2   H8  
CONECT      C22    4 C8  1H22 2H22 3H22 
CONECT      N2     3 C8   C7   H2  
CONECT      C7     3 N2   C5   O4  
CONECT      C5     4 C7   C6   N1   H5  
CONECT      C6     4 C5   O3  1H6C 2H6C 
CONECT      O3     2 C6   HA  
CONECT      N1     3 C5   S1   H1  
CONECT      O4     1 C7  
CONECT      O2     1 S1  
CONECT      S1     4 N1   O2   O1   C1  
CONECT      O1     1 S1  
CONECT      C1     4 S1   C4  1H1C 2H1C 
CONECT      C4     3 C1   C19  C3  
CONECT      C19    3 C4   C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C2   H21 
CONECT      C2     3 C21  C3   HC  
CONECT      C3     3 C4   C2   HB  
CONECT     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H4     1 N4  
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H3     1 N3  
CONECT      H8     1 C8  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H2     1 N2  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H1     1 N1  
CONECT      HA     1 O3  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H19    1 C19 
CONECT      HB     1 C3  
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      HC     1 C2  
CONECT      H51    1 N5  
END
HET    SM1             61
HETNAM     SM1 N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)METHYL]
HETNAM   2 SM1 AMINO}BENZYL)-L-ALANINAMIDE
FORMUL      SM1    C21 H28 N6 O5 S1

RESIDUE   SM2     36
CONECT      CAF    3 CAC  CAE  HAF 
CONECT      CAC    3 CAF  CAB  HAC 
CONECT      CAB    3 CAC  SAD  HAB 
CONECT      SAD    2 CAB  CAE 
CONECT      CAE    3 CAF  SAD  CAG 
CONECT      CAG    4 CAE  CAH 1HAG 2HAG 
CONECT      CAH    3 CAG  OAI  NAJ 
CONECT      OAI    1 CAH 
CONECT      NAJ    3 CAH  CAK  HAJ 
CONECT      CAK    4 NAJ  B    CAL  HAK 
CONECT      B      3 CAK  OAT  OAO 
CONECT      OAT    2 B    HAT 
CONECT      OAO    2 B    HAO 
CONECT      CAL    3 CAK  CAQ  CAM 
CONECT      CAQ    3 CAL  CAR  HAQ 
CONECT      CAM    3 CAL  CAN  HAM 
CONECT      CAN    3 CAM  CAS  HAN 
CONECT      CAS    3 CAN  CAR  HAS 
CONECT      CAR    3 CAQ  CAS  CAU 
CONECT      CAU    3 CAR  OAW  OAV 
CONECT      OAW    1 CAU 
CONECT      OAV    2 CAU  HAV 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT      HAF    1 CAF 
CONECT      HAJ    1 NAJ 
CONECT      HAT    1 OAT 
CONECT      HAO    1 OAO 
CONECT      HAK    1 CAK 
CONECT      HAM    1 CAM 
CONECT      HAN    1 CAN 
CONECT      HAS    1 CAS 
CONECT      HAQ    1 CAQ 
xxCONECT      HAV    1 OAV 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
END
HET    SM2             36
HETNAM     SM2 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)
HETNAM   2 SM2 METHYLBORONIC ACID
FORMUL      SM2    B1 C14 H14 N1 O5 S1

RESIDUE   SM3     33
CONECT      CAF    3 CAC  CAE  HAF 
CONECT      CAC    3 CAF  CAB  HAC 
CONECT      CAB    3 CAC  SAD  HAB 
CONECT      SAD    2 CAB  CAE 
CONECT      CAE    3 CAF  SAD  CAG 
CONECT      CAG    4 CAE  CAH 1HAG 2HAG 
CONECT      CAH    3 CAG  OAI  NAJ 
CONECT      OAI    1 CAH 
CONECT      NAJ    3 CAH  CAK  HAJ 
CONECT      CAK    4 NAJ  B    CAL  HAK 
CONECT      B      3 CAK  OAT  OAO 
CONECT      OAT    2 B    HAT 
CONECT      OAO    2 B    HAO 
CONECT      CAL    3 CAK  CAQ  CAM 
CONECT      CAQ    3 CAL  CAR  HAQ 
CONECT      CAM    3 CAL  CAN  HAM 
CONECT      CAN    3 CAM  CAS  HAN 
CONECT      CAS    3 CAN  CAR  HAS 
CONECT      CAR    3 CAQ  CAS  HAR 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT      HAF    1 CAF 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT      HAJ    1 NAJ 
CONECT      HAT    1 OAT 
CONECT      HAO    1 OAO 
CONECT      HAK    1 CAK 
CONECT      HAM    1 CAM 
CONECT      HAN    1 CAN 
CONECT      HAS    1 CAS 
CONECT      HAQ    1 CAQ 
CONECT      HAR    1 CAR 
END
HET    SM3             33
HETNAM     SM3 (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC
HETNAM   2 SM3 ACID
FORMUL      SM3    B1 H14 C13 N1 O3 S1

RESIDUE   SMA     79
CONECT      C2     3 C9   C3   O1  
CONECT      C3     3 C2   C3M  C4  
CONECT      C3M    4 C3  1H3M 2H3M 3H3M 
CONECT      C4     3 C3   O4   C4A 
CONECT      C4A    3 C4   C8A  C5  
CONECT      C5     3 C4A  C6   O5  
CONECT      C5M    4 O5  1H5M 2H5M 3H5M 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   O7  
CONECT      C7M    4 O7  1H7M 2H7M 3H7M 
CONECT      C8     3 C7   C8A  O8  
CONECT      C8A    3 C4A  C8   O1  
CONECT      C9     4 C2   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12  C22  H11 
CONECT      C12    4 C11  C13  O12  H12 
CONECT      C13    4 C12  C14  C24  H13 
CONECT      C14    4 C13  C15  O14  H14 
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 C18  C20  C26 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C11 1H22 2H22 3H22 
CONECT      C23    4 O12 1H23 2H23 3H23 
CONECT      C24    4 C13 1H24 2H24 3H24 
CONECT      C25    4 O14 1H25 2H25 3H25 
CONECT      C26    4 C19 1H26 2H26 3H26 
CONECT      O1     2 C2   C8A 
CONECT      O4     1 C4  
CONECT      O5     2 C5   C5M 
CONECT      O7     2 C7   C7M 
CONECT      O8     2 C8   HO8 
CONECT      O12    2 C12  C23 
CONECT      O14    2 C14  C25 
CONECT      H6     1 C6  
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H7M    1 C7M 
CONECT     2H7M    1 C7M 
CONECT     3H7M    1 C7M 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    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      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      HO8    1 O8  
END
HET    SMA             79
HETNAM     SMA STIGMATELLIN A
FORMUL      SMA    C30 H42 O7

RESIDUE   SMB     17
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C5   H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     3 C3   O1   O2  
CONECT      O1     2 C5   HO1 
CONECT      O2     1 C5  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
xxCONECT      HO1    1 O1  
END
HET    SMB             17
HETNAM     SMB 2-METHYLBUTANOIC ACID
FORMUL      SMB    C5 H10 O2

RESIDUE   SMC     17
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CS  
CONECT      CS     4 SG  1HCS 2HCS 3HCS 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HCS    1 CS  
CONECT     2HCS    1 CS  
CONECT     3HCS    1 CS  
xxCONECT      HXT    1 OXT 
END
HET    SMC             17
HETNAM     SMC S-METHYLCYSTEINE
FORMUL      SMC    C4 H9 N1 O2 S1

RESIDUE   SMD     48
CONECT      O12    2 C12  H5  
CONECT      C12    4 O12  C13  C11  H12 
CONECT      C13    4 C12  C14  O13  H13 
CONECT      O13    2 C13  H4  
CONECT      C14    4 C13  C15  O14  H14 
CONECT      O14    2 C14  H3  
CONECT      C15    4 C14  O15  C16  H15 
CONECT      C16    4 C15  O16 1H16 2H16 
CONECT      O16    2 C16  H16 
CONECT      O15    2 C15  C11 
CONECT      C11    4 C12  O15  S22  H11 
CONECT      S22    2 C11  C22 
CONECT      C22    4 S22  C23  C21  H22 
CONECT      C21    4 C22  O21  O25  H21 
CONECT      O21    2 C21  C27 
CONECT      C27    4 O21 1H27 2H27 3H27 
CONECT      O25    2 C21  C25 
CONECT      C23    4 C22  C24  O23  H23 
CONECT      O23    2 C23  H2  
CONECT      C24    4 C23  C25  O24  H24 
CONECT      O24    2 C24  H1  
CONECT      C25    4 O25  C24  C26  H25 
CONECT      C26    4 C25  O26 1H26 2H26 
CONECT      O26    2 C26  H26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H21    1 C21 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H26    1 O26 
CONECT      H24    1 C24 
CONECT      H1     1 O24 
CONECT      H23    1 C23 
CONECT      H2     1 O23 
CONECT      H22    1 C22 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H16    1 O16 
CONECT      H14    1 C14 
CONECT      H3     1 O14 
CONECT      H13    1 C13 
CONECT      H4     1 O13 
CONECT      H12    1 C12 
CONECT      H5     1 O12 
END
HET    SMD             48
HETNAM     SMD METHYL-2-S-(ALPHA-D-MANNOPYRANOSYL)-2-THIO-ALPHA-D-
HETNAM   2 SMD MANNOPYRANOSIDE
FORMUL      SMD    C13 H24 O10 S1

RESIDUE   SME     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   S   1HG  2HG  
CONECT      S      3 CG   OE   CE  
CONECT      OE     1 S   
CONECT      CE     4 S   1HE  2HE  3HE  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
xxCONECT      HXT    1 OXT 
END
HET    SME             21
HETNAM     SME METHIONINE SULFOXIDE
FORMUL      SME    C5 H11 N1 O3 S1

RESIDUE   SMF     30
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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   S   1HH  2HH  
CONECT      S      4 CH   O1   O2   O3  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      O3     2 S    HO3 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT      HO3    1 O3  
END
HET    SMF             30
HETNAM     SMF 4-SULFOMETHYL-L-PHENYLALANINE
FORMUL      SMF    C10 H13 N1 O5 S1

RESIDUE   SMG     31
CONECT      O61    2 C6   H61 
CONECT      O62    1 C6  
CONECT      C6     3 O61  O62  C5  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      O31    1 C3  
CONECT      C3     3 C4   O31  N1  
CONECT      N1     3 C3   C1   HN1 
CONECT      O11    1 C2  
CONECT      O12    2 C2   H12 
CONECT      C2     3 O11  O12  C1  
CONECT      C1     4 N1   C2   CB   H1  
CONECT      CB     4 C1   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     2 CG   CE  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H61    1 O61 
CONECT      H12    1 O12 
END
HET    SMG             31
HETNAM     SMG N-SUCCINYL METHIONINE
FORMUL      SMG    C9 H15 N1 O5 S1

RESIDUE   SML     18
CONECT      C32    4 S33 1H32 2H32 3H32 
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 1H37 
CONECT      C38    3 C37  C39 1H38 
CONECT      C39    3 C38  C40 1H39 
CONECT      C40    3 C39  C41 1H40 
CONECT      C41    3 C36  C40 1H41 
CONECT     1H41    1 C41 
CONECT     1H40    1 C40 
CONECT     1H39    1 C39 
CONECT     1H38    1 C38 
CONECT     1H37    1 C37 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
END
HET    SML             18
HETNAM     SML PHENYL METHYL SULFONE
FORMUL      SML    C7 H8 O2 S1

RESIDUE   SMM     54
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C   1HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   SD  1HG  2HG  
CONECT      SD     4 CG   CE   C5* 1HD  
CONECT      CE     4 SD  1HE  2HE  3HE  
CONECT      C5*    4 SD   C4* 1H5* 2H5* 
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  1HN6 2HN6 
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 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    CXT 
CONECT      CXT    4 OXT 1HXT 2HXT 3HXT 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HD     1 SD  
CONECT     1HA     1 CA  
CONECT     1HXT    1 CXT 
CONECT     2HXT    1 CXT 
CONECT     3HXT    1 CXT 
END
HET    SMM             54
HETNAM     SMM S-ADENOSYLMETHIONINE METHYL ESTER
FORMUL      SMM    C16 H26 N6 O5 S1

RESIDUE   SMN     19
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   C10  O8   H7  
CONECT      C10    3 C7   O11  O12 
CONECT      O8     2 C7   HO8 
CONECT      O11    1 C10 
CONECT      O12    2 C10  HO2 
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      HO8    1 O8  
xxCONECT      HO2    1 O12 
END
HET    SMN             19
HETNAM     SMN (S)-MANDELIC ACID
FORMUL      SMN    C8 H8 O3

RESIDUE   SMO      4
CONECT      S      1MO   
CONECT     MO      3 S    OM2  OM1 
CONECT      OM2    1MO   
CONECT      OM1    1MO   
END
HET    SMO              4
HETNAM     SMO DIOXOSULFIDOMOLYBDENUM(VI) ION
FORMUL      SMO    O2 MO1 S1

RESIDUE   SMP     38
CONECT      P      4 CMP  O1P  O5*  O3P 
CONECT      CMP    4 P   1HMP 2HMP 3HMP 
CONECT      O1P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N9   C2* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
CONECT      N7     2 C8   C5  
CONECT      C5     3 N7   C6   C4  
CONECT      C6     3 C5   N6   N1  
CONECT      N6     3 C6  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   H2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C3*    4 C4*  H3*  C2*  O3* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1HMP    1 CMP 
CONECT     2HMP    1 CMP 
CONECT     3HMP    1 CMP 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3T    1 O3* 
xxCONECT     3HOP    1 O3P 
END
HET    SMP             38
HETNAM     SMP 2'-DEOXY-ADENOSINE-5'-SP-MONOMETHYLPHOSPHONATE
FORMUL      SMP    C11 H16 N5 O5 P1

RESIDUE   SMS     37
CONECT      S2     4 N1   O10  O9   O8  
CONECT      N1     3 S2  1HN1 2HN1 
CONECT      O10    1 S2  
CONECT      O9     1 S2  
CONECT      O8     2 S2   C1  
CONECT      C1     4 O8   C2  1HC1 2HC1 
CONECT      C2     4 C1   C3   O3   O1  
CONECT      C3     4 C2   C4   O2   HC3 
CONECT      C4     4 C3   C5   O4   HC4 
CONECT      C5     4 C4   C6   O5   HC5 
CONECT      C6     4 C5   O3  1HC6 2HC6 
CONECT      O3     2 C2   C6  
CONECT      O5     2 C5   S1  
CONECT      S1     4 O5   O7   O6   O4  
CONECT      O7     1 S1  
CONECT      O6     1 S1  
CONECT      O4     2 C4   S1  
CONECT      O2     2 C3   C7  
CONECT      C7     4 O2   C9   C8   O1  
CONECT      C9     4 C7  1HC9 2HC9 3HC9 
CONECT      C8     4 C7  1HC8 2HC8 3HC8 
CONECT      O1     2 C2   C7  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     3HC9    1 C9  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    SMS             37
HETNAM     SMS SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-
HETNAM   2 SMS SULFONYL-BETA-FRUCTOPYRANOSE ESTER
FORMUL      SMS    C9 H15 N1 O10 S2

RESIDUE   SMT     47
CONECT      P      4 O1P  O2P  O5'  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  H5'  C4' 2H5' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  HO3 
CONECT      C2'    4 C3'  C1'  O2'  H2' 
CONECT      O2'    2 C2'  CA' 
CONECT      C1'    4 O4'  C2'  H1'  N1  
CONECT      N1     3 C1'  C6   C2  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   H3   C4  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   C5A 
CONECT      C5A    4 C5   H5A 1H5A 2H5A 
CONECT      C6     3 N1   C5   H6  
CONECT      CA'    4 O2'  CB  1HA  2HA  
CONECT      CB     4 CA'  SC  1HB  2HB  
CONECT      SC     2 CB   CD  
CONECT      CD     4 SC  1HD  2HD  3HD  
CONECT      H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H2'    1 C2' 
CONECT      H1'    1 C1' 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT      H3     1 N3  
CONECT      H5A    1 C5A 
CONECT      H6     1 C6  
CONECT     1HA     1 CA' 
CONECT     2HA     1 CA' 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT      HO3    1 O3' 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
END
HET    SMT             47
HETNAM     SMT 2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE
FORMUL      SMT    C13 H21 N2 O9 P1 S1

RESIDUE   SN0     30
CONECT      CA     4 CB   N1   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG  1HD  2HD  3HD  
CONECT      N1     3 CA   C1   HN1 
CONECT      C1     3 N1   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   OD1  OD2 
CONECT      OD1    2 C4   HD1 
CONECT      OD2    1 C4  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
xxCONECT      HD1    1 OD1 
xxCONECT      HO     1 O   
END
HET    SN0             30
HETNAM     SN0 N-(3-CARBOXYPROPANOYL)-L-NORVALINE
FORMUL      SN0    C9 H15 N1 O5

RESIDUE   SN1     21
CONECT      CA2    3 CB2  C2   HA2 
CONECT      CB2    3 CA2  CG   HB2 
CONECT      CG     3 CB2  CD1  CD2 
CONECT      CD1    3 CG   CE1  OH2 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CZ     3 CE1  CE2  OH1 
CONECT      OH1    2 CZ   HH1 
CONECT      OH2    2 CD1  HH2 
CONECT      C2     3 CA2  O2   O1  
CONECT      O2     1 C2  
CONECT      O1     2 C2   HO1 
CONECT      HA2    1 CA2 
CONECT      HB2    1 CB2 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HH1    1 OH1 
CONECT      HE1    1 CE1 
CONECT      HH2    1 OH2 
xxCONECT      HO1    1 O1  
END
HET    SN1             21
HETNAM     SN1 2,4-DIHYDROXY-TRANS CINNAMIC ACID
FORMUL      SN1    C9 H8 O4

RESIDUE   SN2     34
CONECT      C1     3 C2   C6   N3  
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C4   C13 
CONECT      C4     3 C3   C5   N1  
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   N2  
CONECT      C7     4 C9   N3  1HC7 2HC7 
CONECT      C8     4 C10  N3  1HC8 2HC8 
CONECT      C9     4 C7  CL2  1HC9 2HC9 
CONECT      C10    4 C8  CL1  1H10 2H10 
CONECT      C13    3 C3   O4   N4  
CONECT      O1     1 N1  
CONECT      O2     1 N2  
CONECT      O3     1 N1  
CONECT      O4     1 C13 
CONECT      O5     1 N2  
CONECT      N1     3 C4   O1   O3  
CONECT      N2     3 C6   O2   O5  
CONECT      N3     3 C1   C7   C8  
CONECT      N4     3 C13 1HN4 2HN4 
CONECT     CL1     1 C10 
CONECT     CL2     1 C9  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      HC2    1 C2  
CONECT      HC5    1 C5  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    SN2             34
HETNAM     SN2 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE
FORMUL      SN2    C11 H12 N4 O5 CL2

RESIDUE   SN3     87
CONECT      C1     4 C2   C6   H1   O46 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C10  C4   H3  
CONECT      C4     4 C3   C5   H4   N8  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5   O7   H6  
CONECT      O7     2 C6   HO7 
CONECT      N8     3 C4   C24  C9  
CONECT      C9     4 N8   H9   C11  C10 
CONECT      C10    4 C3   C9  1H10 2H10 
CONECT      C11    3 C9   O23  N12 
CONECT      N12    3 C11 HN12  C13 
CONECT      C13    4 N12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    3 C14  C19  C16 
CONECT      C16    4 C15  N17 1H16 2H16 
CONECT      N17    3 C16  C18  C20 
CONECT      C18    4 N17  C19 1H18 2H18 
CONECT      C19    3 C15  C18 2H19 
CONECT      C20    3 N17  N21  N22 
CONECT      N21    2 C20 HN21 
CONECT      N22    3 C20 1H22 2H22 
CONECT      O23    1 C11 
CONECT      C24    3 N8   O25  C26 
CONECT      O25    1 C24 
CONECT      C26    4 C24  H26  N32  C27 
CONECT      C27    4 C26  H27 CL31  C28 
CONECT      C28    4 C27  H28  C29  C30 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30 3H30 
CONECT     CL31    1 C27 
CONECT      N32    3 C26 HN32  C33 
CONECT      C33    3 N32  O43  C34 
CONECT      C34    4 C33  H34  O35  C37 
CONECT      O35    2 C34  C36 
CONECT      C36    4 O35 1H36 2H36 3H36 
CONECT      C37    4 C34 1H37 2H37  O38 
CONECT      O38    2 C37  S39 
CONECT      S39    4 O38  O42  O41  O40 
CONECT      O40    2 S39 HO40 
CONECT      O41    1 S39 
CONECT      O42    1 S39 
CONECT      O43    1 C33 
CONECT      O46    2 C1  HO46 
CONECT      HO7    1 O7  
CONECT      H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT      H26    1 C26 
CONECT     HN32    1 N32 
CONECT      H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     HO40    1 O40 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      H9     1 C9  
CONECT     HN12    1 N12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     HN21    1 N21 
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
CONECT     HO46    1 O46 
END
HET    SN3             87
HETNAM     SN3 (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-
HETNAM   2 SN3 CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)
HETNAM   3 SN3 ETHYLCARBAMOYL)-5,6-DIHYDROXYOCTAHYDRO-1H-INDOL-1-YL)-
HETNAM   4 SN3 3-CHLORO-4-METHYL-1-OXOPENTAN-2-YLAMINO)-2-METHOXY-3-
HETNAM   5 SN3 OXOPROPYL HYDROGEN SULFATE
FORMUL      SN3    C26 H43 N6 O10 CL1 S1

RESIDUE   SN6     62
CONECT      C1     3 C2   C6   H1  
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   H6  
CONECT      N7     3 C3   C8   C35 
CONECT      C8     3 N7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C4   C9   N11 
CONECT      N11    3 C10  C12  HN1 
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  O19  N20 
CONECT      O19    1 C18 
CONECT      N20    3 C18  C21  HN2 
CONECT      C21    3 N20  C22  C26 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  N27 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C21  C25  H26 
CONECT      N27    3 C24  C28  HN7 
CONECT      C28    3 N27  C29  C33 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  N31  H30 
CONECT      N31    3 C30  C32  C34 
CONECT      C32    3 N31  C33  H32 
CONECT      C33    3 C28  C32  H33 
CONECT      C34    4 N31 1H34 2H34 3H34 
CONECT      C35    4 N7  1H35 2H35 3H35 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HN1    1 N11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      HN2    1 N20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      HN7    1 N27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    SN6             62
HETSYN     SN6 SN6999
HETNAM     SN6 1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)
HETNAM   2 SN6 BENZAMIDO]ANILINO]PYRIDINIUM
FORMUL      SN6    C29 H27 N5 O1 2+

RESIDUE   SN7     66
CONECT      C1     3 C2   C6   H1  
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   N36 
CONECT      N7     3 C3   C8   C35 
CONECT      C8     3 N7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C4   C9   N11 
CONECT      N11    3 C10  C12  HN1 
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  N37 
CONECT      C17    3 C12  C16  H17 
CONECT      C18    3 C15  O19  N20 
CONECT      O19    1 C18 
CONECT      N20    3 C18  C21  HN2 
CONECT      C21    3 N20  C22  C26 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  N27 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C21  C25  H26 
CONECT      N27    3 C24  C28  HN7 
CONECT      C28    3 N27  C29  C33 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  N31  H30 
CONECT      N31    3 C30  C32  C34 
CONECT      C32    3 N31  C33  H32 
CONECT      C33    3 C28  C32  H33 
CONECT      C34    4 N31 1H34 2H34 3H34 
CONECT      C35    4 N7  1H35 2H35 3H35 
CONECT      N36    3 C6  1H36 2H36 
CONECT      N37    3 C16 1H37 2H37 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HN1    1 N11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      HN2    1 N20 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      HN7    1 N27 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 N36 
CONECT     2H36    1 N36 
CONECT     1H37    1 N37 
CONECT     2H37    1 N37 
END
HET    SN7             66
HETSYN     SN7 SN7167
HETNAM     SN7 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]
HETNAM   2 SN7 BENZAMIDO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE
FORMUL      SN7    C29 H29 N7 O1 2+

RESIDUE   SN8     65
CONECT      CBG    3 CAU  CBF  CBH 
CONECT      CAU    3 CBG  CAZ  HAU 
CONECT      CAZ    3 CAU  CAM  CAA 
CONECT      CAA    4 CAZ 1HAA 2HAA 3HAA 
CONECT      CAM    3 CAZ  CAQ  HAM 
CONECT      CAQ    3 CAM  CBH  HAQ 
CONECT      CBH    3 CBG  CAQ  NBJ 
CONECT      NBJ    3 CBH  CAT  CAC 
CONECT      CAC    4 NBJ 1HAC 2HAC 3HAC 
CONECT      CAT    3 NBJ  CAP  HAT 
CONECT      CAP    3 CAT  CBF  HAP 
CONECT      CBF    3 CBG  CAP  NAX 
CONECT      NAX    3 CBF  CBC  HAX 
CONECT      CBC    3 NAX  CAI  CAJ 
CONECT      CAJ    3 CBC  HAJ  CAL 
CONECT      CAL    3 CAJ  CBE  HAL 
CONECT      CAI    3 CBC  CAK  HAI 
CONECT      CAK    3 CAI  CBE  HAK 
CONECT      CBE    3 CAL  CAK  CAY 
CONECT      CAY    3 CBE  NAV  OAD 
CONECT      OAD    1 CAY 
CONECT      NAV    3 CAY  HAV  CBA 
CONECT      CBA    3 NAV  CAE  CAF 
CONECT      CAF    3 CBA  CAH  HAF 
CONECT      CAH    3 CAF  CBB  HAH 
CONECT      CAE    3 CBA  HAE  CAG 
CONECT      CAG    3 CAE  HAG  CBB 
CONECT      CBB    3 CAH  CAG  NAW 
CONECT      NAW    3 CBB  HAW  CBD 
CONECT      CBD    3 NAW  CAO  CAN 
CONECT      CAN    3 CBD  CAR  HAN 
CONECT      CAR    3 CAN  NBI  HAR 
CONECT      NBI    3 CAR  CAS  CAB 
CONECT      CAB    4 NBI 1HAB 2HAB 3HAB 
CONECT      CAS    3 NBI  CAO  HAS 
CONECT      CAO    3 CBD  CAS  HAO 
CONECT      HAV    1 NAV 
CONECT      HAK    1 CAK 
CONECT      HAI    1 CAI 
CONECT      HAX    1 NAX 
CONECT      HAP    1 CAP 
CONECT      HAT    1 CAT 
CONECT      HAQ    1 CAQ 
CONECT      HAM    1 CAM 
CONECT      HAU    1 CAU 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT      HAJ    1 CAJ 
CONECT      HAL    1 CAL 
CONECT      HAE    1 CAE 
CONECT      HAG    1 CAG 
CONECT      HAW    1 NAW 
CONECT      HAO    1 CAO 
CONECT      HAS    1 CAS 
CONECT      HAR    1 CAR 
CONECT      HAN    1 CAN 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HAH    1 CAH 
CONECT      HAF    1 CAF 
END
HET    SN8             65
HETSYN     SN8 SN8315
HETNAM     SN8 1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)
HETNAM   2 SN8 PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM
FORMUL      SN8    C30 H29 N5 O1

RESIDUE   SN9     66
CONECT      CAA    4 OAY 1HAA 2HAA 3HAA 
CONECT      OAY    2 CAA  CBG 
CONECT      CBG    3 OAY  CAF  CBI 
CONECT      CAF    3 CBG  CAE  HAF 
CONECT      CAE    3 CAF  CAR  HAE 
CONECT      CAR    3 CAE  CBH  HAR 
CONECT      CBH    3 CAR  CBF  CBI 
CONECT      CBI    3 CBG  CBH  NBK 
CONECT      NBK    3 CBI  CAU  CAC 
CONECT      CAC    4 NBK 1HAC 2HAC 3HAC 
CONECT      CAU    3 NBK  CAQ  HAU 
CONECT      CAQ    3 CAU  CBF  HAQ 
CONECT      CBF    3 CBH  CAQ  NAX 
CONECT      NAX    3 CBF  CBC  HAX 
CONECT      CBC    3 NAX  CAK  CAL 
CONECT      CAL    3 CBC  CAN  HAL 
CONECT      CAN    3 CAL  CBE  HAN 
CONECT      CAK    3 CBC  CAM  HAK 
CONECT      CAM    3 CAK  CBE  HAM 
CONECT      CBE    3 CAN  CAM  CAZ 
CONECT      CAZ    3 CBE  OAD  NAV 
CONECT      OAD    1 CAZ 
CONECT      NAV    3 CAZ  CBA  HAV 
CONECT      CBA    3 NAV  CAG  CAH 
CONECT      CAH    3 CBA  CAJ  HAH 
CONECT      CAJ    3 CAH  CBB  HAJ 
CONECT      CAG    3 CBA  CAI  HAG 
CONECT      CAI    3 CAG  CBB  HAI 
CONECT      CBB    3 CAJ  CAI  NAW 
CONECT      NAW    3 CBB  CBD  HAW 
CONECT      CBD    3 NAW  CAP  CAO 
CONECT      CAO    3 CBD  CAS  HAO 
CONECT      CAS    3 CAO  NBJ  HAS 
CONECT      NBJ    3 CAS  CAT  CAB 
CONECT      CAB    4 NBJ 1HAB 2HAB 3HAB 
CONECT      CAT    3 NBJ  CAP  HAT 
CONECT      CAP    3 CBD  CAT  HAP 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      HAF    1 CAF 
CONECT      HAE    1 CAE 
CONECT      HAR    1 CAR 
CONECT      HAX    1 NAX 
CONECT      HAK    1 CAK 
CONECT      HAM    1 CAM 
CONECT      HAN    1 CAN 
CONECT      HAL    1 CAL 
CONECT      HAV    1 NAV 
CONECT      HAG    1 CAG 
CONECT      HAI    1 CAI 
CONECT      HAW    1 NAW 
CONECT      HAP    1 CAP 
CONECT      HAT    1 CAT 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      HAS    1 CAS 
CONECT      HAO    1 CAO 
CONECT      HAJ    1 CAJ 
CONECT      HAH    1 CAH 
CONECT      HAQ    1 CAQ 
CONECT      HAU    1 CAU 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
END
HET    SN9             66
HETSYN     SN9 SN8224
HETNAM     SN9 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-
HETNAM   2 SN9 YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM
FORMUL      SN9    C30 H29 N5 O2

RESIDUE   SNA     98
CONECT      P1     4 O2   O3   O4   C5  
CONECT      O2     1 P1  
CONECT      O3     2 P1   HO3 
CONECT      O4     2 P1   HO4 
CONECT      C5     4 P1   F6   F7   C8  
CONECT      F6     1 C5  
CONECT      F7     1 C5  
CONECT      C8     3 C5   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 1H14 2H14 
CONECT      C15    4 C14  N16  C17  H15 
CONECT      N16    3 C15  C31  H16 
CONECT      C17    3 C15  N18  O19 
CONECT      N18    3 C17  C20  H18 
CONECT      O19    1 C17 
CONECT      C20    4 N18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C49 1H24 2H24 
CONECT      N25    3 C26  C33  H25 
CONECT      C26    4 N25  C27  C31  H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  O29  O30 
CONECT      O29    1 C28 
CONECT      O30    2 C28  H30 
CONECT      C31    3 N16  C26  O32 
CONECT      O32    1 C31 
CONECT      C33    3 N25  O34  C46 
CONECT      O34    1 C33 
CONECT      P35    4 O36  O37  O38  C39 
CONECT      O36    1 P35 
CONECT      O37    2 P35  H37 
CONECT      O38    2 P35  H38 
CONECT      C39    4 P35  F40  F41  C43 
CONECT      F40    1 C39 
CONECT      F41    1 C39 
CONECT      C42    3 C43  C47  H42 
CONECT      C43    3 C39  C42  C44 
CONECT      C44    3 C43  C45  H44 
CONECT      C45    3 C44  C48  H45 
CONECT      C46    4 C33  C48 1H46 2H46 
CONECT      C47    3 C42  C48  H47 
CONECT      C48    3 C45  C46  C47 
CONECT      C49    3 C24  O50  N51 
CONECT      O50    1 C49 
CONECT      N51    3 C49  C52  H51 
CONECT      C52    4 N51  C53  C55  H52 
CONECT      C53    4 C52  S54 1H53 2H53 
CONECT      S54    2 C53  H54 
CONECT      C55    3 C52  O56  N57 
CONECT      O56    1 C55 
CONECT      N57    3 C55 1H57 2H57 
xxCONECT      HO3    1 O3  
xxCONECT      HO4    1 O4  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 N16 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
xxCONECT      H30    1 O30 
CONECT      H25    1 N25 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
CONECT      H42    1 C42 
CONECT      H47    1 C47 
xxCONECT      H37    1 O37 
xxCONECT      H38    1 O38 
CONECT      H18    1 N18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H51    1 N51 
CONECT      H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H54    1 S54 
CONECT     1H57    1 N57 
CONECT     2H57    1 N57 
END
HET    SNA             98
HETNAM     SNA N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-
HETNAM   2 SNA PENTYLCARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-
HETNAM   3 SNA PHENYL]-ETHYL}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-
HETNAM   4 SNA PHENYL]-ACETYLAMINO}-SUCCINAMIC ACID
FORMUL      SNA    C32 H41 N5 O13 F4 P2 S1

RESIDUE   SNC     15
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   ND  
CONECT      ND     2 SG   OE  
CONECT      OE     1 ND  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    SNC             15
HETNAM     SNC S-NITROSO-CYSTEINE
FORMUL      SNC    C3 H6 N2 O3 S1

RESIDUE   SND     71
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NS7  NN7  
CONECT     NS7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
END
HET    SND             71
HETNAM     SND THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      SND    C21 H27 N7 O13 P2 S1

RESIDUE   SNG     33
CONECT      C1     4 C2   O5  SE    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  1H6C 2H6C 
CONECT      C7     3 C8   N2   O7  
CONECT      C8     4 C7  1H8C 2H8C 3H8C 
CONECT      CM     4SE   1HMC 2HMC 3HMC 
CONECT      N2     3 C2   C7   HA  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   HC  
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   H6  
CONECT      O7     1 C7  
CONECT     SE      2 C1   CM  
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     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1HMC    1 CM  
CONECT     2HMC    1 CM  
CONECT     3HMC    1 CM  
END
HET    SNG             33
HETNAM     SNG METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D-
HETNAM   2 SNG GLUCOPYRANOSIDE
FORMUL      SNG    C9 H17 N1 O5 SE1

RESIDUE   SNH     45
CONECT      C1     3 S5   C2   C22 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   N9  
CONECT      C4     3 C3   C6   S5  
CONECT      S5     2 C1   C4  
CONECT      C6     3 C4   O7   O8  
CONECT      O7     2 C6   HO7 
CONECT      O8     1 C6  
CONECT      N9     3 C3   HN9  S11 
CONECT      S11    4 N9   O12  O13  C14 
CONECT      O12    1 S11 
CONECT      O13    1 S11 
CONECT      C14    3 S11  C15  C19 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  C18  C21 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C14  C18  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C17 1H21 2H21 3H21 
CONECT      C22    3 C1   S26  C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  S26  C27 
CONECT      S26    2 C22  C25 
CONECT      C27    3 C25  O29  C28 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      O29    1 C27 
xxCONECT      HO7    1 O7  
CONECT      H2     1 C2  
CONECT      HN9    1 N9  
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    SNH             45
HETNAM     SNH 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'
HETNAM   2 SNH -BITHIOPHENE-5-CARBOXYLIC ACID
FORMUL      SNH    C19 H17 N1 O5 S3

RESIDUE   SNI     31
CONECT      O5*    2 H5*  C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N9   C2* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   H2   N1  
CONECT      N1     3 C2   HN1  C6  
CONECT      C6     3 N1   C5  SE   
CONECT     SE      1 C6  
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2*  H1  
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3  
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3     1 O3* 
END
HET    SNI             31
HETSYN     SNI SELENOINOSINE
HETNAM     SNI 9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-
HETNAM   2 SNI YL)-1,9-DIHYDRO-PURINE-6-THIONE
FORMUL      SNI    C10 H12 N4 O4 SE1

RESIDUE   SNL     61
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C10  C6   C9  
CONECT      C2     4 C1   C20  C11  C24 
CONECT      C6     4 C5   C7   C23  H6  
CONECT      C1     4 C2   C12 1H1  2H1  
CONECT      C3     4 C4   C24 1H3  2H3  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C9     4 C8   C5   C13  O58 
CONECT      C10    4 C5  1H10 2H10 3H10 
CONECT      C11    4 C2  1H11 2H11 3H11 
CONECT      C12    4 C1   C18 1H12 2H12 
CONECT      C13    4 C9   C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  O57  O58 
CONECT      C16    3 C17  O59  S61 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    3 C12  C19  O60 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C2   C19  C21 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  S61  C23  H22 
CONECT      C23    4 C6   C22  C24  H23 
CONECT      C24    4 C2   C3   C23  H24 
CONECT      O57    1 C15 
CONECT      O58    2 C9   C15 
CONECT      O59    1 C16 
CONECT      O60    1 C18 
CONECT      S61    2 C16  C22 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H19    1 C19 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H24    1 C24 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H23    1 C23 
END
HET    SNL             61
HETSYN     SNL 17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-
HETSYN   2 SNL 21- CARBOXYLIC ACID, GAMMA-LACTONE ACETATE
HETNAM     SNL SPIRONOLACTONE
FORMUL      SNL    C24 H32 O4 S1

RESIDUE   SNN     14
CONECT      N1     3 C2   C5   HN  
CONECT      C2     3 N1   C3   O2  
CONECT      C3     4 C2   C4   N3   H3  
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 N1   C4   O5  
CONECT      O2     1 C2  
CONECT      O5     1 C5  
CONECT      HN     1 N1  
CONECT      H3     1 C3  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    SNN             14
HETNAM     SNN L-3-AMINOSUCCINIMIDE
FORMUL      SNN    C4 H6 N2 O2

RESIDUE   SNO     12
CONECT      C1     3 N1   C6   C2  
CONECT      C2     2 C1   C3  
CONECT      C3     2 C2   C4  
CONECT      C4     3 C3   C5   C7  
CONECT      C5     2 C4   C6  
CONECT      C6     2 C1   C5  
CONECT      C7     3 C4   C8   O3  
CONECT      C8     2 C7   O3  
CONECT      N1     3 C1   O1   O2  
CONECT      O1     1 N1  
CONECT      O2     1 N1  
CONECT      O3     2 C7   C8  
END
HET    SNO             12
HETSYN     SNO (2S)-2-(4-NITROPHENYL)OXIRANE
HETNAM     SNO (S)-PARA-NITROSTYRENE OXIDE
FORMUL      SNO    C8 N1 O3

RESIDUE   SNP     40
CONECT      C1     3 C2   C9   O1  
CONECT      C2     3 C1   C3   H2  
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      C10    3 C4   C5   C9  
CONECT      O1     2 C1   C11 
CONECT      C11    4 O1   C12 2H11 1H11 
CONECT      C12    4 C11  O2   C13  H12 
CONECT      O2     2 C12 1H2O 
CONECT      C13    4 C12  N1  2H13 1H13 
CONECT      N1     3 C13  C14  H1  
CONECT      C14    4 N1   C15  C16  H14 
CONECT      C15    4 C14 3H15 2H15 1H15 
CONECT      C16    4 C14 3H16 2H16 1H16 
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     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H2O    1 O2  
CONECT     2H13    1 C13 
CONECT     1H13    1 C13 
CONECT      H1     1 N1  
CONECT      H14    1 C14 
CONECT     3H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     3H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
END
HET    SNP             40
HETNAM     SNP 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL
FORMUL      SNP    C16 H21 N1 O2

RESIDUE   SNR     29
CONECT      C1     3 N2   N5   O11 
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     4 N2   C4   C8   H3  
CONECT      C4     4 C3   N5   C6   H4  
CONECT      N5     3 C1   C4   HN5 
CONECT      C6     4 C4   S7   C12  H6  
CONECT      S7     2 C6   C8  
CONECT      C8     4 C3   S7   H81  H82 
CONECT      O11    1 C1  
CONECT      C12    4 C6   C13 1H1  1H2  
CONECT      C13    4 C12  C14 2H1  2H2  
CONECT      C14    4 C13  C15 3H1  3H2  
CONECT      C15    3 C14  O16  O17 
CONECT      O16    2 C15  H16 
CONECT      O17    1 C15 
CONECT      HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HN5    1 N5  
CONECT      H6     1 C6  
CONECT      H81    1 C8  
CONECT      H82    1 C8  
CONECT     1H1     1 C12 
CONECT     1H2     1 C12 
CONECT     2H1     1 C13 
CONECT     2H2     1 C13 
CONECT     3H1     1 C14 
CONECT     3H2     1 C14 
xxCONECT      H16    1 O16 
END
HET    SNR             29
HETSYN     SNR 4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC
HETSYN   2 SNR ACID
HETNAM     SNR NORBIOTIN
FORMUL      SNR    C9 H14 N2 O3 S1

RESIDUE   SO1     77
CONECT      O14    2 H14  C5  
CONECT      C5     3 O14  O15  C1  
CONECT      O15    1 C5  
CONECT      C1     4 C5   C4   C3   C2  
CONECT      C4     4 C1   H4   C12  C13 
CONECT      C12    4 C4  1H12 2H12  C6  
CONECT      C6     4 C12  H6   C10  C2  
CONECT      C10    4 C6  1H10 2H10  C3  
CONECT      C3     4 C1   C10  C11  C9  
CONECT      C11    3 C3   H11  O19 
CONECT      O19    1 C11 
CONECT      C9     4 C3   H9   C18  C16 
CONECT      C18    4 C9  1H18 2H18  C24 
CONECT      C24    4 C18 1H24 2H24  C22 
CONECT      C22    4 C24  H22  C25  C16 
CONECT      C25    4 C22 1H25 2H25 3H25 
CONECT      C16    4 C9   C22  H16  C7  
CONECT      C7     4 C16 1H7  2H7   C2  
CONECT      C2     4 C1   C6   C7   C8  
CONECT      C8     4 C2  1H8  2H8   O17 
CONECT      O17    2 C8   C52 
CONECT      C52    4 O17  H52  O56  C53 
CONECT      O56    2 C52  C56 
CONECT      C56    4 O56  H56  C61  C55 
CONECT      C61    4 C56 1H61 2H61 3H61 
CONECT      C55    4 C56  H55  O64  C54 
CONECT      O64    2 C55  C65 
CONECT      C65    4 O64 1H65 2H65 3H65 
CONECT      C54    4 C55  H54  O60  C53 
CONECT      O60    2 C54  H60 
CONECT      C53    4 C52  C54  H53  O57 
CONECT      O57    2 C53  H57 
CONECT      C13    4 C4   H13  C20  C21 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      C21    4 C13 1H21 2H21 3H21 
CONECT      H14    1 O14 
CONECT      H4     1 C4  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H6     1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H16    1 C16 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H52    1 C52 
CONECT      H56    1 C56 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     3H61    1 C61 
CONECT      H55    1 C55 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     3H65    1 C65 
CONECT      H54    1 C54 
CONECT      H60    1 O60 
CONECT      H53    1 C53 
CONECT      H57    1 O57 
CONECT      H13    1 C13 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    SO1             77
HETSYN     SO1 SORDARIN
HETNAM     SO1 [1R-(1.ALPHA.,3A.BETA.,4.BETA.,4A.BETA.,7.BETA.,
HETNAM   2 SO1 7A.ALPHA.,8A.BETA.)]8A-[(6-DEOXY-4-O-METHYL-BETA-D-
HETNAM   3 SO1 ALTROPYRANOSYLOXY)METHYL]-4-FORMYL-4,4A,5,6,7,7A,8,8A-
HETNAM   4 SO1 OCTAHYDRO-7-METHYL-3-(1-METHYLETHYL)-1,4-METHANO-S-
HETNAM   5 SO1 INDACENE-3A(1H)-CARBOXYLIC ACID
FORMUL      SO1    C27 H42 O8

RESIDUE   SO2      3
CONECT      S      2 O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
END
HET    SO2              3
HETNAM     SO2 SULFUR DIOXIDE
FORMUL      SO2    O2 S1

RESIDUE   SO3      4
CONECT      S      3 O1   O2   O3  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      O3     1 S   
END
HET    SO3              4
HETNAM     SO3 SULFITE ION
FORMUL      SO3    O3 S1 2-

RESIDUE   SO4      5
CONECT      S      4 O1   O2   O3   O4  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      O3     1 S   
CONECT      O4     1 S   
END
HET    SO4              5
HETNAM     SO4 SULFATE ION
FORMUL      SO4    O4 S1 2-

RESIDUE   SOA     18
CONECT      C4     3 C3   C5   C12 
CONECT      C3     3 C4   C2   N11 
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   C6   H1  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      N11    3 C3  1HNB 2HNB 
CONECT      C12    4 C4   O1  1H12 2H12 
CONECT      O1     2 C12  HO1 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HNB    1 N11 
CONECT     2HNB    1 N11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HO1    1 O1  
END
HET    SOA             18
HETNAM     SOA ISATOIC ANHYDRIDE
FORMUL      SOA    C7 H9 N1 O1

RESIDUE   SOC     15
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA  SE   1HB  2HB  
CONECT     SE      3 CB   OD1  OD2 
CONECT      OD1    1SE   
CONECT      OD2    1SE   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
END
HET    SOC             15
HETNAM     SOC DIOXYSELENOCYSTEINE
FORMUL      SOC    C3 H6 N1 O4 SE1

RESIDUE   SOD     75
CONECT      C1     4 C5   C4   C3   C2  
CONECT      C2     4 C1   C7   C6   C8  
CONECT      C3     4 C1   C10  C11  C9  
CONECT      C4     3 C1   C12  C13 
CONECT      C5     3 C1   O14  O15 
CONECT      C6     4 C2   C12  H6   C10 
CONECT      C7     4 C2   C16 1H7  2H7  
CONECT      C8     4 C2  1H8  2H8   O17 
CONECT      C9     4 C3   H9   C18  C16 
CONECT      C10    4 C3   C6  1H10 2H10 
CONECT      C11    3 C3   H11  O19 
CONECT      C12    3 C4   C6   H12 
CONECT      C13    4 C4   H13  C20  C21 
CONECT      O14    2 C5   H14 
CONECT      O15    1 C5  
CONECT      C16    4 C7   C9   C22  H16 
CONECT      O17    2 C8   C52 
CONECT      C18    4 C9  1H18 2H18  C24 
CONECT      O19    1 C11 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      C21    4 C13 1H21 2H21 3H21 
CONECT      C22    4 C16  C24  H22  C25 
CONECT      C24    4 C18  C22  H24 CL5  
CONECT      C25    4 C22 1H25 2H25 3H25 
CONECT      C52    4 O17  H52  O56  C53 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  C64  C55  H54 
CONECT      C55    4 C54  C56  H55  O64 
CONECT      C56    4 C55  O56  H56  C61 
CONECT      O56    2 C52  C56 
CONECT      C61    4 C56 1H61 2H61 3H61 
CONECT      O64    2 C55  C65 
CONECT      C65    4 O64 1H65 2H65  C64 
CONECT     CL5     1 C24 
CONECT      C64    3 C54  C65  C70 
CONECT      C70    3 C64 1H70 2H70 
xxCONECT      H14    1 O14 
CONECT      H12    1 C12 
CONECT      H6     1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H24    1 C24 
CONECT      H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      H16    1 C16 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H52    1 C52 
CONECT      H56    1 C56 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     3H61    1 C61 
CONECT      H55    1 C55 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
CONECT      H54    1 C54 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H13    1 C13 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    SOD             75
HETNAM     SOD (1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5-
HETNAM   2 SOD METHYL-2-({[(3AR,5R,7R ,7AS)-7-METHYL-3-
HETNAM   3 SOD METHYLENEHEXAHYDRO-2H-FURO[2,3-C]PYRAN-5-YL]OXY}
HETNAM   4 SOD METHYL)TETR ACYCLO[7.4.0.02,11.04,8]TRIDEC-12-ENE-1-
HETNAM   5 SOD CARBOXYLIC ACI
FORMUL      SOD    C29 H39 O6 CL1

RESIDUE   SOG     48
CONECT      C1     4 C2   S1   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  1H6  2H6  
CONECT      C1'    4 C2'  S1  1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  C8' 1H7' 2H7' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
CONECT      S1     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      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     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     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
END
HET    SOG             48
HETSYN     SOG 1-S-OCTYL-BETA-D-THIOGLUCOSIDE
HETNAM     SOG 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,
HETNAM   2 SOG 5-TRIOL
FORMUL      SOG    C14 H28 O5 S1

RESIDUE   SOH      6
CONECT      S      4 O1   O2   O3   O4  
CONECT      O1     2 S    HO1 
CONECT      O2     1 S   
CONECT      O3     1 S   
CONECT      O4     1 S   
CONECT      HO1    1 O1  
END
HET    SOH              6
HETSYN     SOH HYDROSULFATE ION
HETNAM     SOH HYDROGEN SULFATE
FORMUL      SOH    H1 O4 S1 1-

RESIDUE   SOM      9
CONECT      P1     4 O1   O2   C1   HP1 
CONECT      O1     2 P1   HO1 
CONECT      O2     1 P1  
CONECT      C1     4 P1  1H1  2H1  3H1  
CONECT      HP1    1 P1  
xxCONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    SOM              9
HETNAM     SOM METHYL PHOSPHINIC ACID
FORMUL      SOM    C1 H5 O2 P1

RESIDUE   SON     42
CONECT      PB     4 CB   O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB   H2B 
CONECT      O3B    2 PB   H3B 
CONECT      CB     4 PB   CA  1HB  2HB  
CONECT      CA     3 CB   O5'  OA  
CONECT      OA     1 CA  
CONECT      O5'    2 CA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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      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  1HN6 2HN6 
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      O2'    2 C2'  H3  
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3'  H1  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1'    1 C1' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      H2B    1 O2B 
xxCONECT      H3B    1 O3B 
CONECT      H3'    1 C3' 
CONECT      H1     1 O3' 
CONECT      H2'    1 C2' 
CONECT      H3     1 O2' 
END
HET    SON             42
HETNAM     SON ADENOSINE PHOSPHONOACETIC ACID
FORMUL      SON    C12 H16 N5 O8 P1

RESIDUE   SOP     92
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C6     3 N6   C5   N1  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N9   C5  
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   C2*  O4*  H1* 
CONECT      O4*    2 C1*  C4* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* HO2* 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      O3*    2 C3*  P3  
CONECT      P3     4 O3*  O31  O33  O32 
CONECT      O32    2 P3  HO32 
CONECT      O33    2 P3  HO33 
CONECT      O31    1 P3  
CONECT      C4*    4 O4*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P1  
CONECT      P1     4 O5*  O6   O12  O11 
CONECT      O11    2 P1  HO11 
CONECT      O12    1 P1  
CONECT      O6     2 P1   P2  
CONECT      P2     4 O6   O22  O7   O21 
CONECT      O21    2 P2  HO21 
CONECT      O22    1 P2  
CONECT      O7     2 P2   CP9 
CONECT      CP9    4 O7   CP8 1HP9 2HP9 
CONECT      CP8    4 CP9  CP7  CPB  CPA 
CONECT      CPB    4 CP8 1HPB 2HPB 3HPB 
CONECT      CPA    4 CP8 1HPA 2HPA 3HPA 
CONECT      CP7    4 CP8  CP6  OP3  HP7 
CONECT      OP3    2 CP7 HOP3 
CONECT      CP6    3 CP7  NP2  OP2 
CONECT      OP2    1 CP6 
CONECT      NP2    3 CP6  CP5 HNP2 
CONECT      CP5    4 NP2  CP4 1HP5 2HP5 
CONECT      CP4    4 CP5  CP3 1HP4 2HP4 
CONECT      CP3    3 CP4  NP1  OP1 
CONECT      OP1    1 CP3 
CONECT      NP1    3 CP3  CP2 HNP1 
CONECT      CP2    4 NP1  CP1 1HP2 2HP2 
CONECT      CP1    4 CP2  S   1HP1 2HP1 
CONECT      S      2 CP1  CA1 
CONECT      CA1    4 S    CA2 1HA1 2HA1 
CONECT      CA2    3 CA1  CA3  OA1 
CONECT      OA1    1 CA2 
CONECT      CA3    4 CA2 1HA3 2HA3 3HA3 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     HO32    1 O32 
CONECT     HO33    1 O33 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO11    1 O11 
CONECT     HO21    1 O21 
CONECT     1HP9    1 CP9 
CONECT     2HP9    1 CP9 
CONECT     1HPB    1 CPB 
CONECT     2HPB    1 CPB 
CONECT     3HPB    1 CPB 
CONECT     1HPA    1 CPA 
CONECT     2HPA    1 CPA 
CONECT     3HPA    1 CPA 
CONECT      HP7    1 CP7 
CONECT     HOP3    1 OP3 
CONECT     HNP2    1 NP2 
CONECT     1HP5    1 CP5 
CONECT     2HP5    1 CP5 
CONECT     1HP4    1 CP4 
CONECT     2HP4    1 CP4 
CONECT     HNP1    1 NP1 
CONECT     1HP2    1 CP2 
CONECT     2HP2    1 CP2 
CONECT     1HP1    1 CP1 
CONECT     2HP1    1 CP1 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     3HA3    1 CA3 
END
HET    SOP             92
HETSYN     SOP S-(2-OXOPROPYL)-COENZYME A
HETNAM     SOP [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-
HETNAM   2 SOP (PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-
HETNAM   3 SOP HYDROXY-2,2-DIMETHYL-4-OXO-4-{[3-OXO-3-({2-[(2-
HETNAM   4 SOP OXOPROPYL)THIO]ETHYL}AMINO)PROPYL]AMINO}BUTYL
HETNAM   5 SOP DIHYDROGEN DIPHOSPHATE
FORMUL      SOP    C24 H40 N7 O17 P3 S1

RESIDUE   SOR     26
CONECT      C1     4 C2   O1  1H1  2H1  
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  1H6  2H6  
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   HO6 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
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    SOR             26
HETNAM     SOR D-SORBITOL
FORMUL      SOR    C6 H14 O6

RESIDUE   SOT     17
CONECT      O1     2 C2   C6  
CONECT      C2     4 O1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C5   S   
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 O1   C5  1H6  2H6  
CONECT      S      3 N4   O1S  O2S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    SOT             17
HETNAM     SOT N-SULFONYLMORPHOLINE
FORMUL      SOT    C4 H8 N1 O3 S1

RESIDUE   SOX     44
CONECT      O8     1 C7  
CONECT      C7     3 O8   N4   C6  
CONECT      N4     3 C7   C3   C5  
CONECT      C3     4 N4   C2   C11  H3  
CONECT      C11    3 C3   O13  O12 
CONECT      O13    1 C11 
CONECT      O12    2 C11  H12 
CONECT      C2     4 C3   S1   C10  C9  
CONECT      C10    4 C2  1H10 2H10 3H10 
CONECT      C9     4 C2  1H9C 2H9C 3H9C 
CONECT      S1     4 C2   O5   C5   HS  
CONECT      C5     4 N4   S1   C6   H5  
CONECT      C6     4 C7   C5   N14  H6  
CONECT      N14    3 C6   C15  H14 
CONECT      C15    3 N14  O16  C17 
CONECT      O16    1 C15 
CONECT      C17    4 C15  C18 1H17 2H17 
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      O5     2 S1   HO5 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT      H6     1 C6  
CONECT      H14    1 N14 
xxCONECT      H12    1 O12 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H23    1 C23 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      HS     1 S1  
CONECT      HO5    1 O5  
END
HET    SOX             44
HETSYN     SOX OXIDISED PENICILLIN G
HETNAM     SOX N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-
HETNAM   2 SOX DIMETHYL-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT
HETNAM   3 SOX -6-YL]-2-PHENYLACETAMIDE
FORMUL      SOX    C16 H20 N2 O5 S1

RESIDUE   SOY     61
CONECT      O      1 C   
CONECT      C      3 O    CA   OXT 
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   OG  1HBC 2HBC 
CONECT      OG     2 CB   C1  
CONECT      C1     3 OG   O2   C3  
CONECT      O2     1 C1  
CONECT      C3     4 C1   C4   N14  H3  
CONECT      C4     4 C3   S5   N13  H4  
CONECT      S5     2 C4   C6  
CONECT      C6     4 S5   C7   C8   C9  
CONECT      C7     4 C6  1H7C 2H7C 3H7C 
CONECT      C8     4 C6  1H8C 2H8C 3H8C 
CONECT      C9     4 C6   C10  N13  H9  
CONECT      C10    3 C9   O12  O11 
CONECT      O12    1 C10 
CONECT      O11    2 C10  H11 
CONECT      N13    3 C4   C9   H13 
CONECT      N14    3 C3   C15  H14 
CONECT      C15    3 N14  O16  C17 
CONECT      O16    1 C15 
CONECT      C17    3 C15  C18  C22 
CONECT      C18    3 C17  C19  O20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      O20    2 C18  N21 
CONECT      N21    2 O20  C22 
CONECT      C22    3 C17  N21  C23 
CONECT      C23    3 C22  C28  C24 
CONECT      C28    3 C23  C27  H28 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C28  C26  H27 
CONECT      OXT    2 C    HXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      H9     1 C9  
xxCONECT      H11    1 O11 
CONECT      H13    1 N13 
CONECT      H14    1 N14 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H28    1 C28 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      HXT    1 OXT 
END
HET    SOY             61
HETNAM     SOY OXACILLIN-ACYLATED SERINE
FORMUL      SOY    C22 H26 N4 O8 S1

RESIDUE   SP0     41
CONECT      C22    3 C23  C21  H22 
CONECT      C23    3 C22  C24  F40 
CONECT      F40    1 C23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C21  H26 
CONECT      C21    3 C22  C26  S18 
CONECT      S18    4 C21  N17  O19  O20 
CONECT      O19    1 S18 
CONECT      O20    1 S18 
CONECT      N17    3 S18  H17  C9  
CONECT      C9     3 N17  C10  N8  
CONECT      C10    3 C9   H10  C6  
CONECT      C6     3 C10  N7   C4  
CONECT      C4     3 C6   C5   S3  
CONECT      C5     3 C4   H5   C1  
CONECT      C1     3 C5   H1   C2  
CONECT      C2     3 C1   H2   S3  
CONECT      S3     2 C4   C2  
CONECT      N7     2 C6   N8  
CONECT      N8     3 C9   N7   C11 
CONECT      C11    3 N8   C16  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  F27 
CONECT      F27    1 C14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  H16 
CONECT      H17    1 N17 
CONECT      H10    1 C10 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H22    1 C22 
END
HET    SP0             41
HETNAM     SP0 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-
HETNAM   2 SP0 PYRAZOL-5-YL]BENZENESULFONAMIDE
FORMUL      SP0    C19 H13 N3 O2 F2 S2

RESIDUE   SP1     34
CONECT      P      4 S1P  O2P  O5*  O3* 
CONECT      S1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H8     1 C8  
CONECT      H2     1 C2  
END
HET    SP1             34
HETSYN     SP1 SP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
HETNAM     SP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-
HETNAM   2 SP1 D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL
FORMUL      SP1    C10 H12 N5 O5 P1 S1

RESIDUE   SP2    104
CONECT      CMA    4 O1  1HMA 2HMA 3HMA 
CONECT      O1     2 CMA  C1  
CONECT      C1     4 O1   C2   CM1  CM2 
CONECT      CM1    4 C1  1HM1 2HM1 3HM1 
CONECT      CM2    4 C1  1HM2 2HM2 3HM2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   CM3 
CONECT      CM3    4 C5  1HM3 2HM3 3HM3 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  CM4 
CONECT      CM4    4 C9  1HM4 2HM4 3HM4 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  CM5 
CONECT      CM5    4 C13 1HM5 2HM5 3HM5 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  C19  CM6 
CONECT      CM6    4 C18 1HM6 2HM6 3HM6 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  CM7  C23 
CONECT      CM7    4 C22 1HM7 2HM7 3HM7 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    3 C24  H25  C26 
CONECT      C26    3 C25  CM8  C27 
CONECT      CM8    4 C26 1HM8 2HM8 3HM8 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    3 C28  H29  C30 
CONECT      C30    3 C29  CMB  CM9 
CONECT      CMB    4 C30 1HMB 2HMB 3HMB 
CONECT      CM9    4 C30 1HM9 2HM9 3HM9 
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     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     3HM7    1 CM7 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1HM8    1 CM8 
CONECT     2HM8    1 CM8 
CONECT     3HM8    1 CM8 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HM9    1 CM9 
CONECT     2HM9    1 CM9 
CONECT     3HM9    1 CM9 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
END
HET    SP2            104
HETNAM     SP2 3,4-DIHYDROSPHEROIDENE
FORMUL      SP2    C41 H62 O1

RESIDUE   SP3     47
CONECT      C30    3 C31  C29  H30 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C31  C33  F35 
CONECT      F35    1 C32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C29  H34 
CONECT      C29    3 C30  C34  N8  
CONECT      N8     3 C29  N7   C9  
CONECT      N7     2 N8   C6  
CONECT      C6     3 N7   C10  C3  
CONECT      C3     3 C6   C2   S4  
CONECT      C2     3 C3   H2   C1  
CONECT      C1     3 C2   H1   C5  
CONECT      C5     3 C1   H5   S4  
CONECT      S4     2 C3   C5  
CONECT      C10    3 C6   C9   H10 
CONECT      C9     3 N8   C10  N11 
CONECT      N11    3 C9   H11  S12 
CONECT      S12    4 N11  O13  O14  C15 
CONECT      O13    1 S12 
CONECT      O14    1 S12 
CONECT      C15    3 S12  C16  C20 
CONECT      C16    3 C15  H16  C17 
CONECT      C20    3 C15  C19  H20 
CONECT      C19    3 C20  C18  C25 
CONECT      C25    4 C19  F28  F26  F27 
CONECT      F28    1 C25 
CONECT      F26    1 C25 
CONECT      F27    1 C25 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C16  C18  C21 
CONECT      C21    4 C17  F24  F22  F23 
CONECT      F24    1 C21 
CONECT      F22    1 C21 
CONECT      F23    1 C21 
CONECT      H11    1 N11 
CONECT      H10    1 C10 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H20    1 C20 
END
HET    SP3             47
HETNAM     SP3 N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-
HETNAM   2 SP3 3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE
FORMUL      SP3    C21 H12 N3 O2 F7 S2

RESIDUE   SP6     44
CONECT      N1     3 C3   C5   C6  
CONECT      C4     4 N6   C21 1H4  2H4  
CONECT      C5     3 N1   N6   O2  
CONECT      C6     3 N1   C8  1H6  
CONECT      C7     3 C8   O4   O3  
CONECT      C8     3 C6   C7   S1  
CONECT      C10    3 C13  C19  H10 
CONECT      C13    3 C10  C15  H13 
CONECT      C15    3 C13  C21  H15 
CONECT      C17    3 C21  C19  H17 
CONECT      C20    3 C11  C14  C16 
CONECT      C21    3 C4   C15  C17 
CONECT      O3     1 C7  
CONECT      O4     2 C7   C11 
CONECT      C11    4 C20  O4  1H11 2H11 
CONECT      C16    3 C20  C18  H16 
CONECT      C18    3 C16  C9   H18 
CONECT      C14    3 C20  C12  H14 
CONECT      C12    3 C14  C9   H12 
CONECT      C9     3 C18  C12  H9  
CONECT      C3     3 N1   C2   S1  
CONECT      S1     2 C8   C3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   O1   N6  
CONECT      O1     1 C1  
CONECT      O2     1 C5  
CONECT      N6     3 C4   C5   C1  
CONECT      C19    3 C10  C17  H19 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H9     1 C9  
CONECT      H2     1 C2  
CONECT      H19    1 C19 
END
HET    SP6             44
HETNAM     SP6 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]
HETNAM   2 SP6 THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE
FORMUL      SP6    C21 H16 N2 O4 S1

RESIDUE   SPA     15
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  1H6  2H6  
CONECT      C7     3 C6   O1   O2  
CONECT      O1     1 C7  
CONECT      O2     2 C7   HO2 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
xxCONECT      HO2    1 O2  
END
HET    SPA             15
HETNAM     SPA THIOPHENEACETIC ACID
FORMUL      SPA    C6 H6 O2 S1

RESIDUE   SPB     42
CONECT      C1     3 C2   C6   HC1 
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   C7  
CONECT      C7     3 C6   C8   HC7 
CONECT      C8     3 C7   C9   HC8 
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 C9   C11 CH10 
CONECT      C11    3 C10  C12 CH11 
CONECT      C12    3 C11  C13  N15 
CONECT      C13    3 C12  C14 CH13 
CONECT      C14    3 C9   C13 CH14 
CONECT      N15    3 C12  C16 NH15 
CONECT      C16    3 N15  C17  O22 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    3 C19  O21  O23 
CONECT      O21    1 C20 
CONECT      O22    1 C16 
CONECT      O23    2 C20 OH23 
CONECT     OH23    1 O23 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     NH15    1 N15 
CONECT     CH13    1 C13 
CONECT     CH14    1 C14 
CONECT     CH11    1 C11 
CONECT     CH10    1 C10 
CONECT      HC8    1 C8  
CONECT      HC7    1 C7  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
END
HET    SPB             42
HETSYN     SPB 5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC
HETSYN   2 SPB ACID; N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC
HETSYN   3 SPB ACID
HETNAM     SPB 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID
FORMUL      SPB    C19 H19 N1 O3

RESIDUE   SPC     42
CONECT      C1     3 C2   C6   S11 
CONECT      C2     3 C1   C3  1HC2 
CONECT      C3     3 C2   C4  1HC3 
CONECT      C4     3 C3   C5   O35 
CONECT      C5     3 C4   C6  1HC5 
CONECT      C6     3 C1   C5  1HC6 
CONECT      S11    4 C1   O12  O13  N14 
CONECT      O12    1 S11 
CONECT      O13    1 S11 
CONECT      O35    2 C4   C8  
CONECT      C8     4 O35 1HC8 2HC8 3HC8 
CONECT      N14    3 S11  C15  C18 
CONECT      C15    4 N14  C16  C29 1H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18  N23 1H17 
CONECT      C29    3 C15  O31  N32 
CONECT      O31    1 C29 
CONECT      N32    3 C29  O33  H32 
CONECT      O33    2 N32  H33 
CONECT      C18    4 N14  C17 1H18 2H18 
CONECT      N23    3 C17  O24 1H23 
CONECT      O24    2 N23  C25 
CONECT      C25    4 O24 1H25 2H25 3H25 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H23    1 N23 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     1HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT      H32    1 N32 
CONECT      H33    1 O33 
END
HET    SPC             42
HETNAM     SPC N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-
HETNAM   2 SPC METHOXYIMINO)PYRROLIDINE-2R-CARBOXAMIDE
FORMUL      SPC    C13 H19 N3 O6 S1

RESIDUE   SPD     29
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 C5   C7   HN6 
CONECT      C7     4 N6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   N10 1H9  2H9  
CONECT      N10    3 C9  1H10 2H10 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN6    1 N6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
END
HET    SPD             29
HETSYN     SPD N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE; PA(34)
HETNAM     SPD SPERMIDINE
FORMUL      SPD    C7 H19 N3

RESIDUE   SPE     37
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     4 N5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   N9  1H8  2H8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N13 1H12 2H12 
CONECT      N13    3 C12 1HN3 2HN3 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN9    1 N9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HN3    1 N13 
CONECT     2HN3    1 N13 
END
HET    SPE             37
HETNAM     SPE THERMINE
FORMUL      SPE    C9 H24 N4

RESIDUE   SPF    107
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3   H3  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AN9  AC5  
CONECT     AC5     3AC4  AN7  AC6  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9   H2  
CONECT     AN9     3AC4  AC8  AC1* 
CONECT     AC1*    4AN9  AO4* AC2*  H1* 
CONECT     AC2*    4AC1* AO2* AC3*  H2* 
CONECT     AO2*    2AC2*  H1  
CONECT     AC3*    4AC2* AC4* AO3*  H3* 
CONECT     AO3*    2AC3* AP3* 
CONECT     AP3*    4AO3* AO7  AO8  AO9  
CONECT     AO7     2AP3*  HO7 
CONECT     AO8     1AP3* 
CONECT     AO9     2AP3*  HO9 
CONECT     AC4*    4AC3* AC5* AO4*  H4* 
CONECT     AO4*    2AC1* AC4* 
CONECT     AC5*    4AC4* AO5* 1H5* 2H5* 
CONECT     AO5*    2AC5* AP1  
CONECT     AP1     4AO5* AO3  AO1  AO2  
CONECT     AO1     2AP1   HO1 
CONECT     AO2     1AP1  
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO6  AO4  AO5  
CONECT     AO4     2AP2   HO4 
CONECT     AO5     1AP2  
CONECT     AO6     2AP2  PC12 
CONECT     PC11    4PC12 PC10 PC13 PC14 
CONECT     PC12    4AO6  PC11 PC10  H12 
CONECT     PC13    4PC11 1H1  2H1  3H1  
CONECT     PC14    4PC11 1H14 2H14 3H14 
CONECT     PC10    4PC11 PC12 PC9  PO10 
CONECT     PO10    2PC10  H10 
CONECT     PC9     3PC10 PN8  PO9  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7   HN8 
CONECT     PC7     4PN8  PC6  1H7  2H7  
CONECT     PC6     4PC7  PC5  1H6  2H6  
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3   HN4 
CONECT     PC3     4PN4  PC2  1H3  2H3  
CONECT     PC2     4PC3  PS1  1H2  2H2  
CONECT     PS1     2PC2   C9  
CONECT      C1     3 C2   C6   O12 
CONECT      C2     3 C1   C3   O11 
CONECT      C3     3 C2   C4   H4  
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     3PS1   C8   O10 
CONECT      O10    1 C9  
CONECT      O11    2 C2   C11 
CONECT      C11    4 O11 1H11 2H11 3H11 
CONECT      O12    2 C1   H6  
CONECT      O13    2 C6   C13 
CONECT      C13    4 O13 1H13 2H13 3H13 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H2     1PC2  
CONECT     2H2     1PC2  
CONECT     1H3     1PC3  
CONECT     2H3     1PC3  
CONECT      HN4    1PN4  
CONECT     1H6     1PC6  
CONECT     2H6     1PC6  
CONECT     1H7     1PC7  
CONECT     2H7     1PC7  
CONECT      HN8    1PN8  
CONECT      H10    1PO10 
CONECT      H12    1PC12 
xxCONECT      HO4    1AO4  
xxCONECT      HO1    1AO1  
CONECT     1H5*    1AC5* 
CONECT     2H5*    1AC5* 
CONECT      H4*    1AC4* 
CONECT      H1*    1AC1* 
CONECT      H2*    1AC2* 
CONECT      H1     1AO2* 
CONECT      H3*    1AC3* 
xxCONECT      HO7    1AO7  
xxCONECT      HO9    1AO9  
CONECT      H2     1AC8  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      H3     1AC2  
CONECT     1H1     1PC13 
CONECT     2H1     1PC13 
CONECT     3H1     1PC13 
CONECT     1H14    1PC14 
CONECT     2H14    1PC14 
CONECT     3H14    1PC14 
CONECT      H4     1 C3  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 O12 
END
HET    SPF            107
HETNAM     SPF SINAPOYL COENZYME A
FORMUL      SPF    C32 H44 N7 O20 P3 S1

RESIDUE   SPG     42
CONECT      P      4 O1P  O2P  O3P  S6  
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      S6     2 P    C6  
CONECT      O1A    1 PA  
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA  3HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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 S6   C5   N1  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOA    1 O2A 
xxCONECT     3HOA    1 O3A 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
END
HET    SPG             42
HETNAM     SPG 2-DEAMINO-6-DEOXY-6THIOPHOSPHITE-5'-PHOSPHATE GUANOSINE
FORMUL      SPG    C10 H15 N4 O10 P2 S1 1+

RESIDUE   SPH     58
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   N2   C3   H2  
CONECT      N2     3 C2  1HN2 2HN2 
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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    SPH             58
HETNAM     SPH SPHINGOSINE
FORMUL      SPH    C18 H37 N1 O2

RESIDUE   SPI     54
CONECT      S1     4 O1   O2   C1   N1  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      C1     3 S1   C2   C6  
CONECT      C2     3 C1   C3  1HC2 
CONECT      C3     3 C2   C4  1HC3 
CONECT      C4     3 C3   C5   O3  
CONECT      C5     3 C4   C6  1HC5 
CONECT      C6     3 C1   C5  1HC6 
CONECT      O3     2 C4   C7  
CONECT      C7     4 O3  1HC7 2HC7 3HC7 
CONECT      N1     3 S1   C8   C11 
CONECT      C8     4 N1   C9   C20 1HC8 
CONECT      C9     4 C8   N2  1HC9 2HC9 
CONECT      N2     3 C9   C10  C12 
CONECT      C10    4 N2   C11 1H10 2H10 
CONECT      C11    4 N1   C10 1H11 2H11 
CONECT      C12    3 N2   O4   O5  
CONECT      O4     1 C12 
CONECT      O5     2 C12  C13 
CONECT      C13    4 O5   C14 1H13 2H13 
CONECT      C14    3 C13  C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18 1H19 
CONECT      C20    3 C8   NA   OB  
CONECT      NA     3 C20  OA   HNA 
CONECT      OA     2 NA   HOA 
CONECT      OB     1 C20 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1HC8    1 C8  
CONECT     1HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     1HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT      HNA    1 NA  
CONECT      HOA    1 OA  
END
HET    SPI             54
HETNAM     SPI N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-
HETNAM   2 SPI BENZYLOXYCARBONYL-PIPERAZINE-2-CARBOXAMIDE
FORMUL      SPI    C20 H23 N3 O7 S1

RESIDUE   SPK     44
CONECT      N1     4 H1A  H1B  H1C  C2  
CONECT      C2     4 N1   H2A  H2B  C3  
CONECT      C3     4 C2   H3A  H3B  C4  
CONECT      C4     4 C3   H4A  H4B  N5  
CONECT      N5     4 C4   H5A  H5B  C6  
CONECT      C6     4 N5   H6A  H6B  C7  
CONECT      C7     4 C6   H7A  H7B  C8  
CONECT      C8     4 C7   H8A  H8B  C9  
CONECT      C9     4 C8   H9A  H9B  N10 
CONECT      N10    4 C9  1H10 2H10  C11 
CONECT      C11    4 N10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  N14 
CONECT      N14    4 C13 1H14 2H14 3H14 
CONECT      H1A    1 N1  
CONECT      H1B    1 N1  
CONECT      H1C    1 N1  
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 N5  
CONECT      H5B    1 N5  
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     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     3H14    1 N14 
END
HET    SPK             44
HETNAM     SPK SPERMINE (FULLY PROTONATED FORM)
FORMUL      SPK    C10 H30 N4 4+

RESIDUE   SPL     81
CONECT      C1     4 O1  1H1  2H1   C2  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   H2   N2   C3  
CONECT      N2     3 C2   HN2  C19 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    3 N2   O19  C20 
CONECT      O19    1 C19 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      HO1    1 O1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    SPL             81
HETSYN     SPL CERAMIDE
HETNAM     SPL OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3-
HETNAM   2 SPL ENYL)-AMIDE
FORMUL      SPL    C26 H51 N1 O3

RESIDUE   SPM     40
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     4 N5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   N10 1H9  2H9  
CONECT      N10    3 C9   C11  HN0 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  N14 1H13 2H13 
CONECT      N14    3 C13 1HN4 2HN4 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN0    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HN4    1 N14 
CONECT     2HN4    1 N14 
END
HET    SPM             40
HETNAM     SPM SPERMINE
FORMUL      SPM    C10 H26 N4

RESIDUE   SPN    113
CONECT      CMA    4 O1  1HMA 2HMA 3HMA 
CONECT      O1     2 CMA  C1  
CONECT      CM1    4 C1  1HM1 2HM1 3HM1 
CONECT      CM2    4 C1  1HM2 2HM2 3HM2 
CONECT      C1     4 O1   CM1  CM2  C2  
CONECT      C2     3 C1   O2   C3  
CONECT      O2     1 C2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   CM3  C6  
CONECT      CM3    4 C5  1HM3 2HM3 3HM3 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   CM4  C10 
CONECT      CM4    4 C9  1HM4 2HM4 3HM4 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  CM5  C14 
CONECT      CM5    4 C13 1HM5 2HM5 3HM5 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  CM6  C19 
CONECT      CM6    4 C18 1HM6 2HM6 3HM6 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  CM7  C23  H22 
CONECT      CM7    4 C22 1HM7 2HM7 3HM7 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  CM8  C27 
CONECT      CM8    4 C26 1HM8 2HM8 3HM8 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C30    3 C29  CM9  CMB 
CONECT      CM9    4 C30 1HM9 2HM9 3HM9 
CONECT      CMB    4 C30 1HMB 2HMB 3HMB 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1HM7    1 CM7 
CONECT     2HM7    1 CM7 
CONECT     3HM7    1 CM7 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 C25 
CONECT     1HM8    1 CM8 
CONECT     2HM8    1 CM8 
CONECT     3HM8    1 CM8 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H29    1 C29 
CONECT     1HM9    1 CM9 
CONECT     2HM9    1 CM9 
CONECT     3HM9    1 CM9 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
END
HET    SPN            113
HETNAM     SPN SPEROIDENONE
FORMUL      SPN    C41 H70 O2

RESIDUE   SPO    102
CONECT      CM1    4 O1  1HM1 2HM1 3HM1 
CONECT      O1     2 CM1  C1  
CONECT      C1     4 O1   C2   C3   C4  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C3     4 C1  1H3  2H3  3H3  
CONECT      C4     4 C1   C5  1H4  2H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
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 1H13 2H13 3H13 
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 1H18 2H18 3H18 
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 1H24 2H24 3H24 
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 1H29 2H29 3H29 
CONECT      C30    4 C28  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  C34  C35 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C35    4 C33  C36 1H35 2H35 
CONECT      C36    4 C35  C37 1H36 2H36 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    3 C37  C39  C40 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
END
HET    SPO            102
HETNAM     SPO SPHEROIDENE
FORMUL      SPO    C41 H60 O1

RESIDUE   SPP     60
CONECT      C2     3 C3   N1   N7  
CONECT      C3     3 C2   C4   N   
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   N1   H6  
CONECT      C8     4 C9   N7  1H8  2H8  
CONECT      C9     4 C8   N10 1H9  2H9  
CONECT      C11    4 C12  N10 1H11 2H11 
CONECT      C12    4 C11  N7  1H12 2H12 
CONECT      C      3 C14  N10  O   
CONECT      C14    3 C    C15  N13 
CONECT      C15    3 C14  C21  H15 
CONECT      C16    3 C17  C21  H16 
CONECT      C17    3 C16  C18  ND  
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  N13 
CONECT      C21    3 C15  C16  C20 
CONECT      CA     4 N    CC   CB   HA  
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      CC     4 CA  1HC  2HC  3HC  
CONECT      CE     4 S   1HE  2HE  3HE  
CONECT      N      3 C3   CA   HN  
CONECT      N1     2 C2   C6  
CONECT      N7     3 C2   C8   C12 
CONECT      N10    3 C9   C11  C   
CONECT      N13    3 C14  C20  HN3 
CONECT      ND     3 C17  S    HND 
CONECT      O      1 C   
CONECT      OS1    1 S   
CONECT      OS2    1 S   
CONECT      S      4 CE   ND   OS1  OS2 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     3HC     1 CC  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT      HN3    1 N13 
CONECT      HN     1 N   
CONECT      HND    1 ND  
END
HET    SPP             60
HETNAM     SPP (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-
HETNAM   2 SPP [METHYLAMINO)PYRIDINYL]PIPERAZINE
FORMUL      SPP    C22 H28 N6 O3 S1

RESIDUE   SPQ     42
CONECT      O6P    2 P2   H6P 
CONECT      P2     4 O6P  O10  O4P  O5P 
CONECT      O4P    2 P2   H4P 
CONECT      O5P    1 P2  
CONECT      O10    2 P2   C9  
CONECT      C9     4 O10  O3   C10  C8  
CONECT      C8     3 C9   O2'  O9  
CONECT      O2'    2 C8   H2' 
CONECT      O9     1 C8  
CONECT      C10    4 C9   F   1H10 2H10 
CONECT      F      1 C10 
CONECT      O3     2 C9   C5  
CONECT      C5     4 O3   C4   C6   H5  
CONECT      C4     4 C5   O2   C3   H4  
CONECT      O2     2 C4   HO2 
CONECT      C6     4 C5   C1  1H6  2H6  
CONECT      C1     3 C6   C2   C7  
CONECT      C7     3 C1   O5   O4  
CONECT      O5     2 C7   HO5 
CONECT      O4     1 C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     4 C4   C2   O1   H3  
CONECT      O1     2 C3   P1  
CONECT      P1     4 O1   O3P  O2P  O1P 
CONECT      O3P    2 P1   H3P 
CONECT      O2P    2 P1   H2P 
CONECT      O1P    1 P1  
CONECT      HO2    1 O2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
xxCONECT      H3P    1 O3P 
xxCONECT      H2P    1 O2P 
xxCONECT      HO5    1 O5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
xxCONECT      H6P    1 O6P 
xxCONECT      H4P    1 O4P 
xxCONECT      H2'    1 O2' 
END
HET    SPQ             42
HETNAM     SPQ (3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-
HETNAM   2 SPQ (PHOSPHONOOXY)ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY)
HETNAM   3 SPQ CYCLOHEX-1-ENE-1-CARBOXYLIC ACID
FORMUL      SPQ    C10 H15 O14 F1 P2

RESIDUE   SPR    133
CONECT      C18    4 C19  C6  1H18 2H18 
CONECT      C19    3 C18  O19  H19 
CONECT      O19    1 C19 
CONECT      C1     3 C2   O1   O15 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O1A  H5  
CONECT      C6     4 C18  C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C20  H8  
CONECT      C9     4 C8   C10  O1C  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 1H14 2H14 
CONECT      C15    4 C14  C16  O15  H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 O4  1H17 2H17 3H17 
CONECT      C20    4 C8  1H20 2H20 3H20 
CONECT      O1     1 C1  
CONECT      O3     2 C3   HO3 
CONECT      O15    2 C1   C15 
CONECT      O4     2 C4   C17 
CONECT      C1A    4 C2A  O1A  O5A  H1A 
CONECT      C2A    4 C1A  C3A  O2A  H2A 
CONECT      C3A    4 C2A  C4A  N3A  H3A 
CONECT      C4A    4 C3A  C5A  O4A  H4A 
CONECT      C5A    4 C4A  C6A  O5A  H5A 
CONECT      C6A    4 C5A 1H6A 2H6A 3H6A 
CONECT      C7A    4 N3A 1H7A 2H7A 3H7A 
CONECT      C8A    4 N3A 1H8A 2H8A 3H8A 
CONECT      O1A    2 C5   C1A 
CONECT      O2A    2 C2A HO2A 
CONECT      N3A    3 C3A  C7A  C8A 
CONECT      O4A    2 C4A  C1B 
CONECT      O5A    2 C1A  C5A 
CONECT      C1B    4 O4A  C2B  O5B  H1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B  C7B  O3B 
CONECT      C4B    4 C3B  C5B  O4B  H4B 
CONECT      C5B    4 C4B  C6B  O5B  H5B 
CONECT      C6B    4 C5B 1H6B 2H6B 3H6B 
CONECT      C7B    4 C3B 1H7B 2H7B 3H7B 
CONECT      O3B    2 C3B HO3B 
CONECT      O4B    2 C4B HO4B 
CONECT      O5B    2 C1B  C5B 
CONECT      C1C    4 C2C  O1C  O5C 1H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C  N4C  H4C 
CONECT      C5C    4 C4C  C6C  O5C  H5C 
CONECT      C6C    4 C5C 1H6C 2H6C 3H6C 
CONECT      C7C    4 N4C 1H7C 2H7C 3H7C 
CONECT      C8C    4 N4C 1H8C 2H8C 3H8C 
CONECT      O1C    2 C9   C1C 
CONECT      N4C    3 C4C  C7C  C8C 
CONECT      O5C    2 C1C  C5C 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H1A    1 C1A 
CONECT      H2A    1 C2A 
CONECT      H3A    1 C3A 
CONECT      H4A    1 C4A 
CONECT      H5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
CONECT     3H8A    1 C8A 
CONECT      H1B    1 C1B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     3H6B    1 C6B 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT     3H7B    1 C7B 
CONECT     1H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT      H4C    1 C4C 
CONECT      H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     3H6C    1 C6C 
CONECT     1H7C    1 C7C 
CONECT     2H7C    1 C7C 
CONECT     3H7C    1 C7C 
CONECT     1H8C    1 C8C 
CONECT     2H8C    1 C8C 
CONECT     3H8C    1 C8C 
CONECT      HO3    1 O3  
CONECT     HO2A    1 O2A 
CONECT     HO3B    1 O3B 
CONECT     HO4B    1 O4B 
END
HET    SPR            133
HETNAM     SPR SPIRAMYCIN I
FORMUL      SPR    C43 H74 N2 O14

RESIDUE   SPS     42
CONECT      C1     3 O1   N2   C6  
CONECT      O1     1 C1  
CONECT      N2     3 C1   C3   HN2 
CONECT      C3     3 N2   O3   N4  
CONECT      O3     1 C3  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     3 N4   C7   C6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C6     3 C1   C5   C8  
CONECT      C8     3 C6   C9  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C9   O10  N11 
CONECT      O10    1 C10 
CONECT      N11    3 C10  C12 HN11 
CONECT      C12    4 N11  C13  C14 1H12 
CONECT      C13    4 C12  O13 1H13 2H13 
CONECT      O13    2 C13 HO13 
CONECT      C14    4 C12  S15 1H14 2H14 
CONECT      S15    3 C14  O15  C16 
CONECT      O15    1 S15 
CONECT      C16    4 S15  S17 1H16 2H16 
CONECT      S17    2 C16  C18 
CONECT      C18    4 S17 1H18 2H18 3H18 
CONECT      HN2    1 N2  
CONECT      HN4    1 N4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     HN11    1 N11 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     HO13    1 O13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    SPS             42
HETNAM     SPS SPARSOMYCIN
FORMUL      SPS    C13 H19 N3 O5 S2

RESIDUE   SPT     36
CONECT      S5*    2 C5*  P   
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   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 S5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      P      4 S5*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    SPT             36
HETNAM     SPT 5'-THIO-THYMIDINE PHOSPHONIC ACID
FORMUL      SPT    C10 H15 N2 O7 P1 S1

RESIDUE   SPV     14
CONECT      C1     3 O1   O2'  C2  
CONECT      O1     1 C1  
CONECT      O2'    2 C1  OH2' 
CONECT      C2     3 C1   C3   O2  
CONECT      C3     4 C2   S   1H3  2H3  
CONECT      O2     1 C2  
CONECT      S      4 C3   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    2 S   OH2S 
CONECT      O3S    1 S   
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     OH2S    1 O2S 
CONECT     OH2'    1 O2' 
END
HET    SPV             14
HETNAM     SPV SULFOPYRUVATE
FORMUL      SPV    C3 H4 O6 S1

RESIDUE   SPW     44
CONECT      N1     4 C2   D1A  D1B  D1C 
CONECT      C2     4 N1   C3   H2A  H2B 
CONECT      C3     4 C2   C4   H3A  H3B 
CONECT      C4     4 C3   N5   H4A  H4B 
CONECT      N5     4 C4   C6   D5A  D5B 
CONECT      C6     4 N5   C7   H6A  H6B 
CONECT      C7     4 C6   C8   H7A  H7B 
CONECT      C8     4 C7   C9   H8A  H8B 
CONECT      C9     4 C8   N10  H9A  H9B 
CONECT      N10    4 C9   C11 1D10 2D10 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  N14 1H13 2H13 
CONECT      N14    4 C13 1D14 2D14 3D14 
CONECT      D1A    1 N1  
CONECT      D1B    1 N1  
CONECT      D1C    1 N1  
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      D5A    1 N5  
CONECT      D5B    1 N5  
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     1D10    1 N10 
CONECT     2D10    1 N10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1D14    1 N14 
CONECT     2D14    1 N14 
CONECT     3D14    1 N14 
END
HET    SPW             44
HETSYN     SPW SPERMINE (FULLY DEUTERATED FORM)
HETNAM     SPW N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM
FORMUL      SPW    C10 H20 N4 D10 4+

RESIDUE   SPX    153
CONECT      O40    1 C40 
CONECT      C40    3 O40  C39  O11 
CONECT      C39    3 C40  C9   H39 
CONECT      C9     3 C39  C8   C10 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  H5  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   C6   O7   H7  
CONECT      O7     2 C7   C48 
CONECT      C48    4 O7  1H48 2H48 3H48 
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     3 C6   C4   C38 
CONECT      C38    4 C5  1H38 2H38 3H38 
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   O25  O1  
CONECT      O1     1 C1  
CONECT      O25    2 C1   C25 
CONECT      O11    2 C40  C11 
CONECT      C11    4 C10  O11  C12  H11 
CONECT      C12    4 C11  C41  C13  H12 
CONECT      C41    4 C12 1H41 2H41 3H41 
CONECT      C13    4 C12  C14  O13  H13 
CONECT      O13    2 C13  C49 
CONECT      C49    4 O13 1H49 2H49 3H49 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  O15  H15 
CONECT      O15    2 C15  C50 
CONECT      C50    4 O15 1H50 2H50 3H50 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    4 C17  C42  C19  H18 
CONECT      C42    4 C18 1H42 2H42 3H42 
CONECT      C19    4 C18  O19  C20  H19 
CONECT      O19    2 C19  H1  
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  O21  C22  H21 
CONECT      O21    2 C21  C51 
CONECT      C51    4 O21 1H51 2H51 3H51 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    4 C23  C43  C25  H24 
CONECT      C43    4 C24 1H43 2H43 3H43 
CONECT      C25    4 O25  C24  C26  H25 
CONECT      C26    4 C25  C44  C27  H26 
CONECT      C44    4 C26 1H44 2H44 3H44 
CONECT      C27    4 C26  O27  C28  H27 
CONECT      O27    2 C27  C52 
CONECT      C52    4 O27 1H52 2H52 3H52 
CONECT      C28    4 C27  C45  C29  H28 
CONECT      C45    4 C28 1H45 2H45 3H45 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    3 C30  O31  C32 
CONECT      O31    1 C31 
CONECT      C32    4 C31  C46  C33  H32 
CONECT      C46    4 C32 1H46 2H46 3H46 
CONECT      C33    4 C32  C34  O33  H33 
CONECT      O33    2 C33  C53 
CONECT      C53    4 O33 1H53 2H53 3H53 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C35  N36  H36 
CONECT      N36    3 C36  C47  C37 
CONECT      C47    4 N36 1H47 2H47 3H47 
CONECT      C37    3 N36  O37  H37 
CONECT      O37    1 C37 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      H25    1 C25 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H39    1 C39 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H19    1 C19 
CONECT      H1     1 O19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     3H49    1 C49 
CONECT      H10    1 C10 
CONECT      H5     1 O10 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     3H48    1 C48 
CONECT      H26    1 C26 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      H27    1 C27 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT      H28    1 C28 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H32    1 C32 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H37    1 C37 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
END
HET    SPX            153
HETSYN     SPX N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,
HETSYN   2 SPX 17S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,
HETSYN   3 SPX 21,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-
HETSYN   4 SPX 10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-
HETSYN   5 SPX PENTAEN-11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-
HETSYN   6 SPX 1-ENYL)-N-METHYLFORMAMIDE
HETNAM     SPX SPHINXOLIDE B
FORMUL      SPX    C53 H85 N1 O14

RESIDUE   SPY     13
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   S   
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      S      3 C4   O1S  O2S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    SPY             13
HETNAM     SPY PYRIDINYLSULFONYL
FORMUL      SPY    C5 H4 N1 O2 S1

RESIDUE   SQ      23
CONECT      O1     1 C2  
CONECT      O2     1 C3  
CONECT      N1     3 C1   C6   H1  
CONECT      N2     3 C4   C5   H3  
CONECT      C1     4 N1   C2   C4   H2  
CONECT      C2     3 O1   C1   C3  
CONECT      C3     3 O2   C2   C4  
CONECT      C4     4 N2   C1   C3   H4  
CONECT      C5     4 N2   H10  H11  H12 
CONECT      C6     4 N1   C7   H5   H6  
CONECT      C7     4 C6   H7   H8   H9  
CONECT      H1     1 N1  
CONECT      H2     1 C1  
CONECT      H3     1 N2  
CONECT      H4     1 C4  
CONECT      H5     1 C6  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C7  
CONECT      H9     1 C7  
CONECT      H10    1 C5  
CONECT      H11    1 C5  
CONECT      H12    1 C5  
END
HET    SQ              23
HETSYN     SQ  SQUARIC ACID
HETNAM     SQ  3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE
FORMUL      SQ     C7 H12 N2 O2

RESIDUE   SQA     82
CONECT      C1     4 N2  1H1C 2H1C 3H1C 
CONECT      N2     4 C1   C3   C25  H31 
CONECT      C3     4 N2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     3 C5   C7   C26 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    3 C9   C11  C27 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  C28 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C29 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  C30 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C25    4 N2  1H25 2H25 3H25 
CONECT      C26    4 C6  1H26 2H26 3H26 
CONECT      C27    4 C10 1H27 2H27 3H27 
CONECT      C28    4 C15 1H28 2H28 3H28 
CONECT      C29    4 C19 1H29 2H29 3H29 
CONECT      C30    4 C23 1H30 2H30 3H30 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H7     1 C7  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H11    1 C11 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      H31    1 N2  
END
HET    SQA             82
HETSYN     SQA (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,
HETSYN   2 SQA 8,12,16,20-PENTAEN-1-AMINE
HETNAM     SQA 2-AZASQUALENE
FORMUL      SQA    C29 H52 N1

RESIDUE   SQD    132
CONECT      O6     2 C1   C44 
CONECT      C44    4 O6  1H44 2H44  C45 
CONECT      C45    4 C44  H45  O47  C46 
CONECT      C46    4 C45 1H46 2H46  O48 
CONECT      O47    2 C45  C7  
CONECT      C7     3 O47  O49  C8  
CONECT      O49    1 C7  
CONECT      C8     4 C7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      O48    2 C46  C23 
CONECT      C23    3 O48  O10  C24 
CONECT      O10    1 C23 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36  C37 
CONECT      C37    4 C36 1H37 2H37  C38 
CONECT      C38    4 C37 1H38 2H38 3H38 
CONECT      C1     4 O6   C2   H1   O5  
CONECT      C2     4 C1   O2   H2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   H3   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O5   H5   C6  
CONECT      C6     4 C5  1H6  2H6   S   
CONECT      O5     2 C1   C5  
CONECT      S      4 C6   O7   O8   O9  
CONECT      O7     1 S   
CONECT      O8     2 S    HO8 
CONECT      O9     1 S   
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      H45    1 C45 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      HO8    1 O8  
END
HET    SQD            132
HETSYN     SQD SULFOQUINOVOSYLDIACYLGLYCEROL
HETNAM     SQD 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-
HETNAM   2 SQD GLUCOPYRANOSYL]-SN-GLYCEROL
FORMUL      SQD    C41 H78 O12 S1

RESIDUE   SQU     83
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3   C4   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      C4     4 C2   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C9  1H7  2H7  
CONECT      C9     4 C7   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13  C14  H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C20 1H18 2H18 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C25 1H23 2H23 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29  C30  H28 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C30    4 C28 1H30 2H30 3H30 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    SQU             83
HETSYN     SQU LIPID FRAGMENT
HETNAM     SQU 2,10,23-TRIMETHYL-TETRACOSANE
FORMUL      SQU    C27 H56

RESIDUE   SR       1
CONECT     SR      0
END
HET    SR               1
HETNAM     SR  STRONTIUM ION
FORMUL      SR     SR1 2+

RESIDUE   SR1     23
CONECT      CS     4 S   1HS  2HS  3HS  
CONECT      S      2 CS   C5' 
CONECT      C5'    4 S    C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  O1'  C2'  H1' 
CONECT      O1'    2 C1' 1HO' 
CONECT      C2'    4 C1'  O2'  C3'  H2' 
CONECT      O2'    2 C2' 2HO' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3' 3HO' 
CONECT     1HO'    1 O1' 
CONECT      H1'    1 C1' 
CONECT     2HO'    1 O2' 
CONECT      H2'    1 C2' 
CONECT     3HO'    1 O3' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1HS     1 CS  
CONECT     2HS     1 CS  
CONECT     3HS     1 CS  
END
HET    SR1             23
HETNAM     SR1 5-S-METHYL-5-THIO-ALPHA-D-RIBOFURANOSE
FORMUL      SR1    C6 H12 O4 S1

RESIDUE   SRA     37
CONECT      P      4 O1P  S2P  O3P  O5* 
CONECT      O1P    2 P   1HOP 
CONECT      S2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2*  O2* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O2*    2 C2* *HO2 
xxCONECT     1HOP    1 O1P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    SRA             37
HETNAM     SRA ADENOSINE -5'-THIO-MONOPHOSPHATE
FORMUL      SRA    C10 H14 N5 O6 P1 S1

RESIDUE   SRB     37
CONECT      C1     3 C2   C6   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 C2   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C3   C9   H10 
CONECT      C7'    4 C1   C8' 1H7' 2H7' 
CONECT      C8'    4 C7'  N    B    H8' 
CONECT      C9'    4 C   1H9' 2H9' 3H9' 
CONECT      C      3 C9'  N    O   
CONECT      N      3 C8'  C    HN  
CONECT      O      1 C   
CONECT      O1B    2 B   1HOB 
CONECT      O2B    2 B   2HOB 
CONECT      O3B    2 B   3HOB 
CONECT      B      4 C8'  O1B  O2B  O3B 
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     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     3H9'    1 C9' 
CONECT      HN     1 N   
CONECT     1HOB    1 O1B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
END
HET    SRB             37
HETNAM     SRB L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
FORMUL      SRB    C14 H17 N1 O4 B1 1-

RESIDUE   SRD     37
CONECT      C1     3 C2   C6   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 C2   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C3   C9   H10 
CONECT      C7'    4 C1   C8' 1H7' 2H7' 
CONECT      C8'    4 C7'  N    B    H8' 
CONECT      C9'    4 C   1H9' 2H9' 3H9' 
CONECT      C      3 C9'  N    O   
CONECT      N      3 C8'  C    HN  
CONECT      O      1 C   
CONECT      O1B    2 B   1HOB 
CONECT      O2B    2 B   2HOB 
CONECT      O3B    2 B   3HOB 
CONECT      B      4 C8'  O1B  O2B  O3B 
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     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H8'    1 C8' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     3H9'    1 C9' 
CONECT      HN     1 N   
CONECT     1HOB    1 O1B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
END
HET    SRD             37
HETNAM     SRD D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
FORMUL      SRD    C14 H17 N1 O4 B1 1-

RESIDUE   SRI     12
CONECT      OXT    1 C   
CONECT      C      3 OXT  CA   O   
CONECT      O      2 C    HO  
CONECT      CA     3 C    N    CB  
CONECT      N      2 CA   HN  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   HOG 
CONECT      HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HOG    1 OG  
CONECT      HO     1 O   
END
HET    SRI             12
HETSYN     SRI IMINO-SERINE
HETNAM     SRI (2Z)-3-HYDROXY-2-IMINOPROPANOIC ACID
FORMUL      SRI    C3 H5 N1 O3

RESIDUE   SRL     75
CONECT      C1     3 C2   C6   C12 
CONECT      C2     3 C1   C3   O11 
CONECT      C3     3 C2   C4   C13 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 C1   C5   HC6 
CONECT      C7     3 C5   C8   HC7 
CONECT      C8     3 C7   P9   P10 
CONECT      P9     4 C8   O20  O21  O24 
CONECT      P10    4 C8   O27  O28  O31 
CONECT      O11    2 C2   H11 
CONECT      C12    4 C1   C14  C15  C16 
CONECT      C13    4 C3   C17  C18  C19 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C15    4 C12 1H15 2H15 3H15 
CONECT      C16    4 C12 1H16 2H16 3H16 
CONECT      C17    4 C13 1H17 2H17 3H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C13 1H19 2H19 3H19 
CONECT      O20    1 P9  
CONECT      O21    2 P9   C22 
CONECT      C22    4 O21  C23 1H22 2H22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      O24    2 P9   C25 
CONECT      C25    4 O24  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      O27    1 P10 
CONECT      O28    2 P10  C29 
CONECT      C29    4 O28  C30 1H29 2H29 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      O31    2 P10  C32 
CONECT      C32    4 O31  C33 1H32 2H32 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H11    1 O11 
END
HET    SRL             75
HETSYN     SRL SR12813
HETNAM     SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-
HETNAM   2 SRL PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER
FORMUL      SRL    C24 H42 O7 P2

RESIDUE   SRM    105
CONECT     FE      4 N A  N B  N C  N D 
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      N A    3FE    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    4 C1A  C3A  CMA  CDA 
CONECT      CMA    4 C2A 1HMA 2HMA 3HMA 
CONECT      CDA    4 C2A  CEA 1HDA 2HDA 
CONECT      CEA    3 CDA  O3A  O4A 
CONECT      O3A    1 CEA 
CONECT      O4A    2 CEA  H4A 
CONECT      C3A    3 C2A  C4A  CAA 
CONECT      CAA    4 C3A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CCA 1HBA 2HBA 
CONECT      CCA    3 CBA  O1A  O2A 
CONECT      O1A    1 CCA 
CONECT      O2A    2 CCA  H2A 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      N B    3FE    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    4 C1B  C3B  CMB  CDB 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CDB    4 C2B  CEB 1HDB 2HDB 
CONECT      CEB    3 CDB  O3B  O4B 
CONECT      O3B    1 CEB 
CONECT      O4B    2 CEB  H4B 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      CAB    4 C3B  CBB 1HAB 2HAB 
CONECT      CBB    4 CAB  CCB 1HBB 2HBB 
CONECT      CCB    3 CBB  O1B  O2B 
CONECT      O1B    1 CCB 
CONECT      O2B    2 CCB  H2B 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      N C    3FE    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CDC 
CONECT      CDC    4 C2C  CEC 1HCD 2HCD 
CONECT      CEC    3 CDC  O3C  O4C 
CONECT      O3C    1 CEC 
CONECT      O4C    2 CEC  H4C 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      CAC    4 C3C  CBC 1HAC 2HAC 
CONECT      CBC    4 CAC  CCC 1HBC 2HBC 
CONECT      CCC    3 CBC  O1C  O2C 
CONECT      O1C    1 CCC 
CONECT      O2C    2 CCC  H2C 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      N D    3FE    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CAD 
CONECT      CAD    4 C2D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CCD 1HBD 2HBD 
CONECT      CCD    3 CBD  O1D  O2D 
CONECT      O1D    1 CCD 
CONECT      O2D    2 CCD  H2D 
CONECT      C3D    3 C2D  C4D  CDD 
CONECT      CDD    4 C3D  CED 1HDD 2HDD 
CONECT      CED    3 CDD  O3D  O4D 
CONECT      O3D    1 CED 
CONECT      O4D    2 CED  H4D 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      HHA    1 CHA 
CONECT      HHB    1 CHB 
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HDA    1 CDA 
CONECT     2HDA    1 CDA 
xxCONECT      H4A    1 O4A 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT     1HDB    1 CDB 
CONECT     2HDB    1 CDB 
xxCONECT      H4B    1 O4B 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
xxCONECT      H2B    1 O2B 
CONECT     1HCD    1 CDC 
CONECT     2HCD    1 CDC 
xxCONECT      H4C    1 O4C 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
xxCONECT      H2C    1 O2C 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
CONECT     1HDD    1 CDD 
CONECT     2HDD    1 CDD 
xxCONECT      H4D    1 O4D 
END
HET    SRM            105
HETNAM     SRM SIROHEME
FORMUL      SRM    C42 H42 N4 O16 FE1

RESIDUE   SRN    124
CONECT      O11    1 C45 
CONECT      C45    3 O11  C44  O10 
CONECT      O10    2 C45  H10 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C39 1H41 2H41 
CONECT      C39    4 C41  C40  C38  H39 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      C38    3 C39  C36  H38 
CONECT      C36    3 C38  C37  C32 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      C32    4 C36  O7   C33  H32 
CONECT      C33    4 C32  O1   C47  H33 
CONECT      C47    3 C33  C46  H47 
CONECT      C46    3 C47  C31  H46 
CONECT      O1     2 C33  C1  
CONECT      O7     2 C32  C31 
CONECT      C31    4 C46  O7   C30  H31 
CONECT      C30    4 C31  C29 1H30 2H30 
CONECT      C29    3 C30  C28  H29 
CONECT      C28    3 C29  C27  H28 
CONECT      C27    4 C28  C26 1H27 2H27 
CONECT      C26    4 C27  C25 1H26 2H26 
CONECT      C25    3 C26  C24  H25 
CONECT      C24    3 C25  C23  H24 
CONECT      C23    4 C24  O6   C22  H23 
CONECT      O6     2 C23  HO6 
CONECT      C22    4 C23  O5   C21  H22 
CONECT      O5     2 C22  HO5 
CONECT      C21    4 C22  C20  O9   H21 
CONECT      O9     2 C21  C16 
CONECT      C20    4 C21  C19 1H20 2H20 
CONECT      C19    4 C20  O4   C17  H19 
CONECT      O4     2 C19  HO4 
CONECT      C17    4 C19  C18  C16  H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C16    4 O9   C17  C15  H16 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    4 C13  O8   C10  H12 
CONECT      O8     2 C12  C35 
CONECT      C35    4 O8   C34  C8   H35 
CONECT      C34    4 C35  C9  1H34 2H34 
CONECT      C9     4 C34  O3   C10  H9  
CONECT      C10    4 C12  C9   C11  H1  
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      O3     2 C9   C8  
CONECT      C8     4 C35  O3   C7   H8  
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     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 O1   C2   O2  
CONECT      O2     1 C1  
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H39    1 C39 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT      H10    1 O10 
CONECT      H38    1 C38 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      HO6    1 O6  
CONECT      H22    1 C22 
CONECT      HO5    1 O5  
CONECT      H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H19    1 C19 
CONECT      HO4    1 O4  
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
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      H33    1 C33 
CONECT      H47    1 C47 
CONECT      H46    1 C46 
CONECT      H1     1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    SRN            124
HETNAM     SRN SORANGICIN A
FORMUL      SRN    C47 H66 O11

RESIDUE   SRP     48
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O3A    2 PA   C   
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2*  H1  
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      O      1 C   
CONECT      C      3 O3A  O    CA  
CONECT      CA     4 C    N    CB   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   HOG 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HOG    1 OG  
xxCONECT      H2A    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H3     1 C2  
END
HET    SRP             48
HETNAM     SRP SERYL ADENYLATE
FORMUL      SRP    C13 H19 N6 O9 P1

RESIDUE   SRS     72
CONECT      S1     4 C2   N5   N6   C26 
CONECT      N5     2 S1   HN5 
CONECT      N6     2 S1   HN6 
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C13  H3  
CONECT      C4     3 C3   N2   O3  
CONECT      O3     1 C4  
CONECT      N2     3 C4   C5   HN2 
CONECT      C5     4 N2   C6   C17  H5  
CONECT      C6     3 C5   N3   O4  
CONECT      O4     1 C6  
CONECT      N3     3 C6   C7   HN3 
CONECT      C7     4 N3   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N4  1H12 2H12 
CONECT      N4     3 C12  C19  C21 
CONECT      C13    4 C3   C14 1H13 2H13 
CONECT      C14    4 C13  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    4 C5   C18 1H17 2H17 
CONECT      C18    3 C17  C19  C20 
CONECT      C19    3 N4   C18  H19 
CONECT      C20    3 C18  C21  C22 
CONECT      C21    3 N4   C20  C23 
CONECT      C22    3 C20  C24  H22 
CONECT      C23    3 C21  C25  H23 
CONECT      C24    3 C22  C25  H24 
CONECT      C25    3 C23  C24  H25 
CONECT      C26    4 S1  1H26 2H26 3H26 
CONECT      HN5    1 N5  
CONECT      HN6    1 N6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    SRS             72
HETNAM     SRS 4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]
HETNAM   2 SRS NONADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL)
HETNAM   3 SRS PENTA-METHYLSULFONEDIIMINE
FORMUL      SRS    C25 H39 N5 O2 S1

RESIDUE   SRT     16
CONECT      O1     2 C1   H1  
CONECT      O11    1 C1  
CONECT      C1     3 O1   O11  C2  
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     3 C3   O4   O41 
CONECT      O4     1 C4  
CONECT      O41    2 C4   H41 
CONECT      H1     1 O1  
CONECT      H2     1 C2  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
xxCONECT      H41    1 O41 
END
HET    SRT             16
HETNAM     SRT S,R MESO-TARTARIC ACID
FORMUL      SRT    C4 H6 O6

RESIDUE   SRY     79
CONECT      C11    4 N11  C21  C61  H11 
CONECT      N11    3 C11  CA1 1HN1 
CONECT      CA1    3 N11  NB1  NC1 
CONECT      NB1    3 CA1 1HB1 2HB1 
CONECT      NC1    2 CA1 1HC1 
CONECT      C21    4 C11  O21  C31  H21 
CONECT      O21    2 C21 1HO2 
CONECT      C31    4 C21  N31  C41  H31 
CONECT      N31    3 C31  CD1 1HN3 
CONECT      CD1    3 N31  NE1  NF1 
CONECT      NE1    3 CD1 1HE1 2HE1 
CONECT      NF1    2 CD1 1HF1 
CONECT      C41    4 C31  O41  C51  H41 
CONECT      O41    2 C41  C12 
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C51 1HO5 
CONECT      C61    4 C11  C51  O61  H61 
CONECT      O61    2 C61 1HO6 
CONECT      C12    4 O41  C22  O42  H12 
CONECT      C22    4 C12  C32  O13  H22 
CONECT      C32    4 C22  O32  CG2  C42 
CONECT      O32    2 C32 2HO3 
CONECT      CG2    3 C32  OG2 1HG2 
CONECT      OG2    1 CG2 
CONECT      C42    4 C32  CH2  O42  H42 
CONECT      CH2    4 C42 1HH2 2HH2 3HH2 
CONECT      O42    2 C12  C42 
CONECT      O13    2 C22  C13 
CONECT      C13    4 O13  C23  O53  H13 
CONECT      C23    4 C13  N23  C33  H23 
CONECT      N23    3 C23  CI3 3HN2 
CONECT      CI3    4 N23 1HI3 2HI3 3HI3 
CONECT      C33    4 C23  O33  C43  H33 
CONECT      O33    2 C33 3HO3 
CONECT      C43    4 C33  O43  C53  H43 
CONECT      O43    2 C43 3HO4 
CONECT      C53    4 C43  O53  C63  H53 
CONECT      O53    2 C13  C53 
CONECT      C63    4 C53  O63 1H63 2H63 
CONECT      O63    2 C63 3HO6 
CONECT      H11    1 C11 
CONECT     1HN1    1 N11 
CONECT     1HB1    1 NB1 
CONECT     2HB1    1 NB1 
CONECT     1HC1    1 NC1 
CONECT      H21    1 C21 
CONECT     1HO2    1 O21 
CONECT      H31    1 C31 
CONECT     1HN3    1 N31 
CONECT     1HE1    1 NE1 
CONECT     2HE1    1 NE1 
CONECT     1HF1    1 NF1 
CONECT      H41    1 C41 
CONECT      H51    1 C51 
CONECT     1HO5    1 O51 
CONECT      H61    1 C61 
CONECT     1HO6    1 O61 
CONECT      H12    1 C12 
CONECT      H22    1 C22 
CONECT     2HO3    1 O32 
CONECT     1HG2    1 CG2 
CONECT      H42    1 C42 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     3HH2    1 CH2 
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT     3HN2    1 N23 
CONECT     1HI3    1 CI3 
CONECT     2HI3    1 CI3 
CONECT     3HI3    1 CI3 
CONECT      H33    1 C33 
CONECT     3HO3    1 O33 
CONECT      H43    1 C43 
CONECT     3HO4    1 O43 
CONECT      H53    1 C53 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     3HO6    1 O63 
END
HET    SRY             79
HETSYN     SRY STREPTOMYCIN A
HETNAM     SRY STREPTOMYCIN
FORMUL      SRY    C21 H39 N7 O12

RESIDUE   SS1     19
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1   H1   C2   C8  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C2   C6   H7  
CONECT      C8     4 C1  1H8  2H8  3H8  
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    SS1             19
HETSYN     SS1 (1S)-1-PHENYL-ETHANOL
HETNAM     SS1 1-PHENYLETHANOL
FORMUL      SS1    C8 H10 O1

RESIDUE   SS2     19
CONECT      O1     2 C1   HO1 
CONECT      C1     4 O1   C8   C2   H1  
CONECT      C2     3 C1   C7   C3  
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  1H8  2H8  3H8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    SS2             19
HETSYN     SS2 1-PHENYLETHANOL
HETNAM     SS2 (1R)-1-PHENYLETHANOL
FORMUL      SS2    C8 H10 O1

RESIDUE   SS3     49
CONECT      N1     2 C8   N5  
CONECT      N3     2 C19  C18 
CONECT      C4     3 C3   C5   N5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C8     3 N1   C3   C9  
CONECT      C13    3 C17  C14  H13 
CONECT      C15    3 C14  C26  H15 
CONECT      C9     4 C8  1H9C 2H9C 3H9C 
CONECT      C17    3 C13  C25  C16 
CONECT      C20    3 C1   C21  C19 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C18  O1  
CONECT      C24    4 O1   C23 1H24 2H24 
CONECT      C1     3 C6   C20  C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C4   C8   C2  
CONECT      N5     3 N1   C4   HA  
CONECT      C14    3 C13  C15  H14 
CONECT      C16    3 C17  C26  H16 
CONECT      C18    3 N3   C22  H18 
CONECT      C19    3 N3   C20  H19 
CONECT      C26    3 C15  C16  H26 
CONECT      O1     2 C22  C24 
CONECT      C23    4 C24  C25  N4   H23 
CONECT      C25    4 C17  C23 1H25 2H25 
CONECT      N4     3 C23 1H4N 2H4N 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      HA     1 N5  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT      H6     1 C6  
CONECT      H21    1 C21 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H14    1 C14 
CONECT      H26    1 C26 
CONECT      H15    1 C15 
END
HET    SS3             49
HETNAM     SS3 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}
HETNAM   2 SS3 -3-PHENYLPROPAN-2-AMINE
FORMUL      SS3    C22 H22 N4 O1

RESIDUE   SS4     49
CONECT      N1     2 C8   N5  
CONECT      N3     2 C18  C19 
CONECT      C4     3 C5   C3   N5  
CONECT      C5     3 C4   C6   HA  
CONECT      C6     3 C5   C1   H6  
CONECT      C8     3 N1   C9   C3  
CONECT      C13    3 C17  C14  H13 
CONECT      C15    3 C14  C26 BR1  
CONECT      C9     4 C8  1H9C 2H9C 3H9C 
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   C10 1H24 2H24 
CONECT      C1     3 C6   C20  C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C4   C8   C2  
CONECT      N5     3 N1   C4   H5  
CONECT      C14    3 C13  C15  H14 
CONECT      C16    3 C17  C26  H16 
CONECT      C18    3 N3   C22  H18 
CONECT      C19    3 N3   C20  H19 
CONECT      C26    3 C15  C16  H26 
CONECT      O1     2 C22  C24 
CONECT      C10    4 C24  C25  N4   H10 
CONECT      C25    4 C17  C10 1H25 2H25 
CONECT      N4     3 C10 1H4N 2H4N 
CONECT     BR1     1 C15 
CONECT      H5     1 N5  
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      HA     1 C5  
CONECT      H6     1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H26    1 C26 
CONECT      H16    1 C16 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H10    1 C10 
CONECT      H2     1 C2  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
END
HET    SS4             49
HETNAM     SS4 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE
FORMUL      SS4    C22 H21 N4 O1 BR1

RESIDUE   SS5     69
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   O8  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1   C9  1H7C 2H7C 
CONECT      O8     2 C5   C29 
CONECT      C9     4 C7   C10  N12  H9  
CONECT      C10    4 C9   O11 1H10 2H10 
CONECT      O11    2 C10  C13 
CONECT      N12    3 C9  1H12 2H12 
CONECT      C13    3 O11  C14  C18 
CONECT      C14    3 C13  N15  H14 
CONECT      N15    2 C14  C16 
CONECT      C16    3 N15  C17  H16 
CONECT      C17    3 C16  C18  C24 
CONECT      C18    3 C13  C17  H18 
CONECT      C19    3 C20  C24  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  N25 
CONECT      C22    3 C21  C23  C27 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C17  C19  C23 
CONECT      N25    3 C21  N26  H25 
CONECT      N26    2 N25  C27 
CONECT      C27    3 C22  N26  C28 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 O8   C30 1H29 2H29 
CONECT      C30    4 C29  C31  C35  H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C30  C34 1H35 2H35 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H9     1 C9  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      H14    1 C14 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H25    1 N25 
CONECT      H23    1 C23 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
END
HET    SS5             69
HETNAM     SS5 (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-
HETNAM   2 SS5 1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
FORMUL      SS5    C29 H34 N4 O2

RESIDUE   SSA     48
CONECT      N10    3 CA  1HN1 2HN1 
CONECT      CA     4 N10  CB   C9   HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   HOG 
CONECT      C9     3 CA   O9   N8  
CONECT      O9     1 C9  
CONECT      N8     3 C9   S1   HN8 
CONECT      S1     4 N8   O1S  O2S  O5* 
CONECT      O1S    1 S1  
CONECT      O2S    1 S1  
CONECT      O5*    2 S1   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      HN8    1 N8  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HOG    1 OG  
CONECT     1HN1    1 N10 
CONECT     2HN1    1 N10 
END
HET    SSA             48
HETNAM     SSA 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE
FORMUL      SSA    C13 H19 N7 O8 S1

RESIDUE   SSB     26
CONECT      S1     3 C2   C5   O6  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   C7   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 S1   C4  1H5  2H5  
CONECT      O6     1 S1  
CONECT      C7     4 C3   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    SSB             26
HETNAM     SSB 3-BUTYLTHIOLANE 1-OXIDE
FORMUL      SSB    C8 H16 O1 S1

RESIDUE   SSC     23
CONECT      NS     3 C4S  HNS  C1S 
CONECT      C1S    4 NS   H1S  CS   CSS 
CONECT      CS     3 C1S  O1S  O2S 
CONECT      O1S    1 CS  
CONECT      O2S    2 CS   H2S 
CONECT      CSS    4 C1S 1HSS 2HSS  C3S 
CONECT      C3S    4 CSS  C4S 1H3S 2H3S 
CONECT      C4S    4 NS   C3S  C5S  H4S 
CONECT      C5S    4 C4S  C6S 1H5S 2H5S 
CONECT      C6S    3 C5S  O3S  O4S 
CONECT      O3S    2 C6S  H3S 
CONECT      O4S    1 C6S 
xxCONECT      H3S    1 O3S 
CONECT     1H5S    1 C5S 
CONECT     2H5S    1 C5S 
CONECT      H4S    1 C4S 
CONECT      HNS    1 NS  
CONECT      H1S    1 C1S 
xxCONECT      H2S    1 O2S 
CONECT     1HSS    1 CSS 
CONECT     2HSS    1 CSS 
CONECT     1H3S    1 C3S 
CONECT     2H3S    1 C3S 
END
HET    SSC             23
HETNAM     SSC (2S,5S)-5-CARBOXYMETHYLPROLINE
FORMUL      SSC    C7 H11 N1 O4

RESIDUE   SSD     38
CONECT      C1     4 C2   H1   O1   C5  
CONECT      C2     4 C1   C3   H2   O2  
CONECT      C3     4 C2   S4  1H3  2H3  
CONECT      C5     4 C1   S4   H5   C6  
CONECT      S4     3 C3   C5   C7  
CONECT      O2     2 C2   HO2 
CONECT      O1     2 C1   HO1 
CONECT      C6     4 C5  1H6  2H6   O6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 S4   C8  1H7  2H7  
CONECT      C8     4 C7   C9   H8   O8  
CONECT      C9     4 C8   C10  H9   O9  
CONECT      C10    4 C9   O10 1H10 2H10 
CONECT      O10    2 C10  H10 
CONECT      O8     2 C8   HO8 
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      H10    1 O10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    SSD             38
HETSYN     SSD DIASTEREOMER OF SALACINOL
HETNAM     SSD 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)
HETNAM   2 SSD BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      SSD    C9 H18 O9 S2

RESIDUE   SSE     38
CONECT      C1     4 C2   O1   C5   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2  SE4  1H3  2H3  
CONECT     SE4     3 C3   C7   C5  
CONECT      C5     4 C1  SE4   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4SE4   C8  1H7  2H7  
CONECT      C8     4 C7   C9   O8   H8  
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   C10  O9   H9  
CONECT      C10    4 C9   O10 1H10 2H10 
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      H10    1 O10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    SSE             38
HETSYN     SSE SELENO-SALACINOL, BLINTOL
HETNAM     SSE 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)
HETNAM   2 SSE BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      SSE    C9 H18 O9 S1 SE1

RESIDUE   SSG     24
CONECT      C1     4 C2   S1   O5   H1  
CONECT      S1     2 C1   H1S 
CONECT      C2     4 C1   O2   C3   H2  
CONECT      O2     2 C2   H2O 
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   H3O 
CONECT      C4     4 C3   C5   S4   H4  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  2H6  1H6  
CONECT      O6     2 C6   H6  
CONECT      S4     2 C4   H4S 
CONECT      H1     1 C1  
CONECT      H1S    1 S1  
CONECT      H2     1 C2  
CONECT      H2O    1 O2  
CONECT      H3     1 C3  
CONECT      H3O    1 O3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT      H6     1 O6  
CONECT      H4S    1 S4  
END
HET    SSG             24
HETNAM     SSG 1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYRANOSE
FORMUL      SSG    C6 H12 O4 S2

RESIDUE   SSH     24
CONECT      O2     2 H2   C1  
CONECT      C1     3 O2   O1   C2  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3   OT  1H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
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  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      OT     2 C2   HT  
CONECT      H2     1 O2  
CONECT     1H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H4     1 C4  
CONECT      HA     1 O4  
CONECT      H5     1 C5  
CONECT      HB     1 O5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
CONECT      HT     1 OT  
END
HET    SSH             24
HETSYN     SSH D-2-KETO-3-DEOXYGLUCONATE
HETNAM     SSH 3-DEOXY-D-ARABINO-HEXONIC ACID
FORMUL      SSH    C6 H12 O6

RESIDUE   SSL     66
CONECT      OR     2 HOR  ND  
CONECT      ND     3 OR   CE   CC  
CONECT      CE     4 ND   CE1  CE2  CF  
CONECT      CE1    4 CE  H1CE H2CE H3CE 
CONECT      CE2    4 CE  H4CE H5CE H6CE 
CONECT      CF     4 CE  HACF HBCF  CB  
CONECT      CB     4 CF   OR2  OR1  CR1 
CONECT      OR2    2 CB   CG  
CONECT      CG     4 OR2 HACG HBCG  C2  
CONECT      C2     4 CG   N1   CA   C1  
CONECT      N1     3 C2   HN1  CB1 
CONECT      CB1    3 N1   CB6  CB2 
CONECT      CB6    3 CB1  HB6  CB5 
CONECT      CB5    3 CB6  HB5  CB4 
CONECT      CB4    3 CB5  NA1  CB3 
CONECT      NA1    2 CB4  NA2 
CONECT      NA2    2 NA1  NA3 
CONECT      NA3    1 NA2 
CONECT      CB3    3 CB4  HB3  CB2 
CONECT      CB2    3 CB1  CB3 NN1  
CONECT     NN1     3 CB2  ON1  ON2 
CONECT      ON1    1NN1  
CONECT      ON2    1NN1  
CONECT      CA     4 C2  H1CA H2CA  OR1 
CONECT      OR1    2 CB   CA  
CONECT      C1     4 C2   H11  H12  O2  
CONECT      O2     2 C1   PA  
CONECT      PA     4 O2   O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3B    1 PB  
CONECT      CR1    4 CB  HACR HBCR  CC  
CONECT      CC     4 ND   CR1  CC1  CC2 
CONECT      CC1    4 CC  H1CC H2CC H3CC 
CONECT      CC2    4 CC  H4CC H5CC H6CC 
CONECT      HOR    1 OR  
CONECT     H1CE    1 CE1 
CONECT     H2CE    1 CE1 
CONECT     H3CE    1 CE1 
CONECT     H4CE    1 CE2 
CONECT     H5CE    1 CE2 
CONECT     H6CE    1 CE2 
CONECT     HACF    1 CF  
CONECT     HBCF    1 CF  
CONECT     HACG    1 CG  
CONECT     HBCG    1 CG  
CONECT      HN1    1 N1  
CONECT      HB6    1 CB6 
CONECT      HB5    1 CB5 
CONECT      HB3    1 CB3 
CONECT     H1CA    1 CA  
CONECT     H2CA    1 CA  
CONECT      H11    1 C1  
CONECT      H12    1 C1  
CONECT     HACR    1 CR1 
CONECT     HBCR    1 CR1 
CONECT     H1CC    1 CC1 
CONECT     H2CC    1 CC1 
CONECT     H3CC    1 CC1 
CONECT     H4CC    1 CC2 
CONECT     H5CC    1 CC2 
CONECT     H6CC    1 CC2 
END
HET    SSL             66
HETNAM     SSL (3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2-
HETNAM   2 SSL DIENYL)PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL-
HETNAM   3 SSL 1,5-DIOXA-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN
HETNAM   4 SSL DIPHOSPHATE
FORMUL      SSL    C19 H27 N6 O12 P2

RESIDUE   SSO     38
CONECT      C1     4 C2   O1   C5   H1  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   S4  1H3  2H3  
CONECT      S4     3 C3   C7   C5  
CONECT      C5     4 C1   S4   C6   H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 S4   C8  1H7  2H7  
CONECT      C8     4 C7   C9   O8   H8  
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   C10  O9   H9  
CONECT      C10    4 C9   O10 1H10 2H10 
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      H10    1 O10 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    SSO             38
HETSYN     SSO SALACINOL
HETNAM     SSO 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)
HETNAM   2 SSO BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      SSO    C9 H18 O9 S2

RESIDUE   SSP     22
CONECT      S1     2 S2   CG1 
CONECT      S2     2 S1   CG2 
CONECT      CA1    4 CB1 1HA1 2HA1 3HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 S1   CB1 1HG1 2HG1 
CONECT      CA2    4 CB2 1HA2 2HA2 3HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    4 S2   CB2 1HG2 2HG2 
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     3HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     3HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
END
HET    SSP             22
HETNAM     SSP DITHIOBIS-(PROPANE)
FORMUL      SSP    C6 H14 S2

RESIDUE   SSS     47
CONECT      PA     4 O1A  O2A  O3A  O5' 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O3A    1 PA  
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  C3'  O4'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C4   C8  
CONECT      C4     3 N9   C5   N3  
CONECT      O6     1 C6  
CONECT      N3     3 C4  1H3N 2H3N 
CONECT      C6     3 O6   N6   C5  
CONECT      N6     3 C6   H6   C61 
CONECT      C61    4 N6   H61  C63  C62 
CONECT      C62    3 C61  O65  O66 
CONECT      C63    4 C61  C64 1H63 2H63 
CONECT      C64    3 C63  O68  O67 
CONECT      O65    1 C62 
CONECT      O66    2 C62  H66 
CONECT      O67    1 C64 
CONECT      O68    2 C64  H68 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  HA  
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  HB  
xxCONECT      H68    1 O68 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT      H61    1 C61 
CONECT      H6     1 N6  
xxCONECT      H66    1 O66 
CONECT     1H3N    1 N3  
CONECT     2H3N    1 N3  
CONECT      H8     1 C8  
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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
END
HET    SSS             47
HETSYN     SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-
HETSYN   2 SSS 1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
HETNAM     SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-
HETNAM   2 SSS 1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
FORMUL      SSS    C13 H17 N4 O12 P1

RESIDUE   SSU     34
CONECT      O2*    22HO*  C2* 
CONECT      C2*    4 O2*  H2*  C1*  C3* 
CONECT      C1*    4 C2*  H1*  O4*  N1  
CONECT      O4*    2 C1*  C4* 
CONECT      C4*    4 O4*  H4*  C5*  C3* 
CONECT      C5*    4 C4* 1H5* 2H5*  O5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  S1P  O2P  O3P 
CONECT      S1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  H3T 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1  6H    C5  
CONECT      C5     3 C6  5H    C4  
CONECT      C4     3 C5   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4  3H    C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     6H      1 C6  
CONECT     5H      1 C5  
CONECT     3H      1 N3  
END
HET    SSU             34
HETSYN     SSU SP-SULFUR-SUBSTITUTED URIDINE
HETNAM     SSU URIDINE-5'-PHOSPHOROTHIOATE
FORMUL      SSU    C9 H13 N2 O8 P1 S1

RESIDUE   ST1     25
CONECT      C'     3 C1   O1'  O2' 
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   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   C5   N4  
CONECT      N4     3 C4   C4'  HN4 
CONECT      C4'    3 N4   O4'  CM4 
CONECT      O4'    1 C4' 
CONECT      CM4    4 C4' 1HM4 2HM4 3HM4 
CONECT      C5     3 C4   C6   N5  
CONECT      N5     3 C5   ON1  ON2 
CONECT      ON1    1 N5  
CONECT      ON2    1 N5  
CONECT      C6     3 C1   C5   H6  
CONECT     'HO2    1 O2' 
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      HN4    1 N4  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H6     1 C6  
END
HET    ST1             25
HETNAM     ST1 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID
FORMUL      ST1    C9 H8 N2 O6

RESIDUE   ST2     25
CONECT      C'     3 C1   O1'  O2' 
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   N3  
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      C4     3 C3   C5   N4  
CONECT      N4     3 C4   C4'  HN4 
CONECT      C4'    3 N4   O4'  CM4 
CONECT      O4'    1 C4' 
CONECT      CM4    4 C4' 1HM4 2HM4 3HM4 
CONECT      C5     3 C4   C6   O5  
CONECT      O5     2 C5   HO5 
CONECT      C6     3 C1   C5   H6  
CONECT     'HO2    1 O2' 
CONECT      H2     1 C2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN4    1 N4  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      HO5    1 O5  
CONECT      H6     1 C6  
END
HET    ST2             25
HETNAM     ST2 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID
FORMUL      ST2    C9 H10 N2 O4

RESIDUE   ST3     24
CONECT      C'     3 C1   O1'  O2' 
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   N3  
CONECT      N3     3 C3  1HN3 2HN3 
CONECT      C4     3 C3   C5   N4  
CONECT      N4     3 C4   C4'  HN4 
CONECT      C4'    3 N4   O4'  CM4 
CONECT      O4'    1 C4' 
CONECT      CM4    4 C4' 1HM4 2HM4 3HM4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT     'HO2    1 O2' 
CONECT      H2     1 C2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN4    1 N4  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    ST3             24
HETNAM     ST3 4-(ACETYLAMINO)-3-AMINO BENZOIC ACID
FORMUL      ST3    C9 H10 N2 O3

RESIDUE   ST4     31
CONECT      C'     3 C1   O1'  O2' 
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   N3  
CONECT      N3     3 C3   C3'  HN3 
CONECT      C3'    4 N3   N1   N2   H3' 
CONECT      N1     3 C3' 1HN1 2HN1 
CONECT      N2     3 C3' 1HN2 2HN2 
CONECT      C4     3 C3   C5   N4  
CONECT      N4     3 C4   C4'  HN4 
CONECT      C4'    3 N4   O4   CM4 
CONECT      O4     1 C4' 
CONECT      CM4    4 C4' 1HM4 2HM4 3HM4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT     'HO2    1 O2' 
CONECT      H2     1 C2  
CONECT      HN3    1 N3  
CONECT      H3'    1 C3' 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN4    1 N4  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    ST4             31
HETNAM     ST4 4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID
FORMUL      ST4    C10 H14 N4 O3

RESIDUE   ST5     30
CONECT      C'     3 C1   O1'  O2' 
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   N3  
CONECT      N3     3 C3   C3'  HN3 
CONECT      C3'    3 N3   O3   CM3 
CONECT      O3     1 C3' 
CONECT      CM3    4 C3'  O3' 1HM3 2HM3 
CONECT      O3'    2 CM3  HO3 
CONECT      C4     3 C3   C5   N4  
CONECT      N4     3 C4   C4'  HN4 
CONECT      C4'    3 N4   O4   CM4 
CONECT      O4     1 C4' 
CONECT      CM4    4 C4' 1HM4 2HM4 3HM4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT     'HO2    1 O2' 
CONECT      H2     1 C2  
CONECT      HN3    1 N3  
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT      HO3    1 O3' 
CONECT      HN4    1 N4  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    ST5             30
HETNAM     ST5 4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AMINO]BENZOIC ACID
FORMUL      ST5    C11 H12 N2 O5

RESIDUE   ST6     32
CONECT      C'     3 C1   O1'  O2' 
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   N3  
CONECT      N3     3 C3   C3'  HN3 
CONECT      C3'    3 N3   O3   CM3 
CONECT      O3     1 C3' 
CONECT      CM3    4 C3'  N3' 1HM3 2HM3 
CONECT      N3'    4 CM3 1HN3 2HN3 3HN3 
CONECT      C4     3 C3   C5   N4  
CONECT      N4     3 C4   C4'  HN4 
CONECT      C4'    3 N4   O4   CM4 
CONECT      O4     1 C4' 
CONECT      CM4    4 C4' 1HM4 2HM4 3HM4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT     'HO2    1 O2' 
CONECT      H2     1 C2  
CONECT      HN3    1 N3  
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     1HN3    1 N3' 
CONECT     2HN3    1 N3' 
CONECT     3HN3    1 N3' 
CONECT      HN4    1 N4  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    ST6             32
HETNAM     ST6 4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID
FORMUL      ST6    C11 H14 N3 O4 1+

RESIDUE   ST8     49
CONECT      C2     3 N3   N1   N2  
CONECT      C10    4 C11  O6  1H10 2H10 
CONECT      C11    4 C10  C12  C16  H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C11  C15 1H16 2H16 
CONECT      C19    3 C20  C18  H19 
CONECT      C20    3 C19  C21  C23 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C17  H22 
CONECT      N25    3 C23 1H25 2H25 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   O6   C5  
CONECT      O6     2 C10  C4  
CONECT      C5     3 C4   N7   C6  
CONECT      N7     2 C5   O8  
CONECT      N9     3 C6  1H9N 2H9N 
CONECT      C6     3 C5   N9   N1  
CONECT      N1     2 C2   C6  
CONECT      N2     3 C2   C17  H2  
CONECT      C17    3 C22  N2   C18 
CONECT      C18    3 C19  C17  H18 
CONECT      C23    3 C20  N25  O24 
CONECT      O8     1 N7  
CONECT      O24    1 C23 
CONECT      H2     1 N2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H25    1 N25 
CONECT     2H25    1 N25 
CONECT     1H9N    1 N9  
CONECT     2H9N    1 N9  
END
HET    ST8             49
HETNAM     ST8 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-
HETNAM   2 ST8 2-YL]AMINO}BENZAMIDE
FORMUL      ST8    C18 H22 N6 O3

RESIDUE   STA     29
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      CH     4 CA   CM   OH   HC  
CONECT      OH     2 CH   HH  
CONECT      CM     4 CH   C   1HM  2HM  
CONECT      C      3 CM   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HC     1 CH  
CONECT      HH     1 OH  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
xxCONECT      HXT    1 OXT 
END
HET    STA             29
HETNAM     STA STATINE
FORMUL      STA    C8 H17 N1 O3

RESIDUE   STB     39
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     3 C1   N    O7  
CONECT      O7     1 C7  
CONECT      N      3 C7   C1'  HN  
CONECT      C1'    4 N    C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  N5' 1H4' 2H4' 
CONECT      N5'    3 C4'  C6'  HN5 
CONECT      C6'    4 N5'  S7' 1H6' 2H6' 
CONECT      S7'    2 C6'  HS7 
CONECT      S      4 C4   O1S  O2S  N3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      N3S    3 S   1HN3 2HN3 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN     1 N   
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT      HN5    1 N5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      HS7    1 S7' 
CONECT     1HN3    1 N3S 
CONECT     2HN3    1 N3S 
END
HET    STB             39
HETNAM     STB 4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE
FORMUL      STB    C12 H19 N3 O3 S2

RESIDUE   STC     27
CONECT      N1     3 C2   S13 1HN1 
CONECT      C2     3 N1   C3   C4  
CONECT      C3     3 C2   C5  1H3  
CONECT      C4     3 C2   C6  1H4  
CONECT      C5     3 C3   C7  1H5  
CONECT      C6     3 C4   C7  1H6  
CONECT      C7     3 C5   C6  CL8  
CONECT     CL8     1 C7  
CONECT      S13    4 N1   C15  O16  O17 
CONECT      C15    3 S13  C18  C19 
CONECT      O16    1 S13 
CONECT      O17    1 S13 
CONECT      C18    3 C15  S20  C21 
CONECT      C19    3 C15  C22 1H19 
CONECT      S20    2 C18  C22 
CONECT      C21    3 C18  O23  O24 
CONECT      C22    3 C19  S20 1H22 
CONECT      O23    2 C21 1H23 
CONECT      O24    1 C21 
CONECT     1H5     1 C5  
CONECT     1H3     1 C3  
CONECT     1H6     1 C6  
CONECT     1H4     1 C4  
CONECT     1HN1    1 N1  
CONECT     1H19    1 C19 
CONECT     1H22    1 C22 
CONECT     1H23    1 O23 
END
HET    STC             27
HETNAM     STC 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC
HETNAM   2 STC ACID
FORMUL      STC    C11 H8 N1 O4 S2 CL1

RESIDUE   STD     87
CONECT      C1     3 C3   C5   C2  
CONECT      C2     3 C1   O2   N1  
CONECT      N1     3 C2   C20  C4  
CONECT      C3     3 C1   C20  O1  
CONECT      C4     4 N1   C12  O4   H4  
CONECT      O1     1 C3  
CONECT      O2     1 C2  
CONECT      C5     3 C1   O3   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C11  C9  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    4 C9   C14  C13  H10 
CONECT      C11    4 C8  1H11 2H11 3H11 
CONECT      O3     2 C5   HO3 
CONECT      O4     2 C4   C25 
CONECT      C12    4 C4   C15 1H12 2H12 
CONECT      C13    4 C10  O5   C16  H13 
CONECT      C14    4 C10 1H14 2H14 3H14 
CONECT      C15    4 C12  C26 1H15 2H15 
CONECT      C16    4 C13  C17  C18  H16 
CONECT      O5     2 C13  C19 
CONECT      C17    4 C16  O8   C30  H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 O5   C29  O8   C28 
CONECT      C20    4 N1   C3   C21  H20 
CONECT      C21    4 C20  C22  C23  H21 
CONECT      C22    3 C21  N2   O6  
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      N2     3 C22  C24  HN2 
CONECT      O6     1 C22 
CONECT      C24    4 N2  1H24 2H24 3H24 
CONECT      C25    4 O4   C26  C27  H25 
CONECT      C26    4 C15  C25  O7   H26 
CONECT      O7     2 C26  HO7 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      O8     2 C17  C19 
CONECT      C28    4 C19  C32  C31  O9  
CONECT      C29    4 C19 1H29 2H29 3H29 
CONECT      C30    3 C17  C32  H30 
CONECT      C31    4 C28  O9  1H31 2H31 
CONECT      C32    3 C28  C30  H32 
CONECT      O9     2 C28  C31 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT      HN2    1 N2  
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H20    1 C20 
CONECT      HO3    1 O3  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H17    1 C17 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H4     1 C4  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H26    1 C26 
CONECT      HO7    1 O7  
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
END
HET    STD             87
HETSYN     STD 2-PYRROLIDINEACETAMIDE, 4-[6-(1,4-DIMETHYLSPIRO[2,9-
HETSYN   2 STD DIOXABICYCLO[3.3.1]NON-6-ENE-8,2'-OXIRAN-3-YL)-1-
HETSYN   3 STD HYDROXY-4-METHYL-2,4-HEPTADIENYLIDENE]-N,ALPHA-
HETSYN   4 STD DIMETHYL-3,5-DIOXO-1-(TETRAHYDRO-5-HYDROXY-6-METHYL-2H
HETSYN   5 STD -PYRAN-2-YL)-; PORTAMYCIN
HETNAM     STD STREPTOLYDIGIN
FORMUL      STD    C32 H44 N2 O9

RESIDUE   STE     56
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
xxCONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    STE             56
HETNAM     STE STEARIC ACID
FORMUL      STE    C18 H36 O2

RESIDUE   STF     26
CONECT      C8     4 C9  7H    S12  C7  
CONECT      S12    2 C8   C11 
CONECT      C11    3 S12  S18  N10 
CONECT      N10    2 C11  C9  
CONECT      C9     3 C8   N10  O17 
CONECT      O17    1 C9  
CONECT      S18    2 C11 9H1  
CONECT      C7     4 C8  6H   5H    C1  
CONECT      C1     3 C7   C2   C6  
CONECT      C6     3 C1   C5  4H   
CONECT      C5     3 C6   C4  3H   
CONECT      C4     3 C5   C3   C13 
CONECT      C3     3 C4   C2  2H   
CONECT      C2     3 C1   C3  1H   
CONECT      C13    4 C4   F16  F15  F14 
CONECT      F16    1 C13 
CONECT      F15    1 C13 
CONECT      F14    1 C13 
CONECT     9H1     1 S18 
CONECT     7H      1 C8  
CONECT     6H      1 C7  
CONECT     5H      1 C7  
CONECT     1H      1 C2  
CONECT     2H      1 C3  
CONECT     3H      1 C5  
CONECT     4H      1 C6  
END
HET    STF             26
HETNAM     STF (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-
HETNAM   2 STF THIAZOL-4-ONE
FORMUL      STF    C11 H8 N1 O1 F3 S2

RESIDUE   STG     65
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  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  O33  H16 
CONECT      C17    4 C13  C16  O19  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      O19    2 C17  HO1 
CONECT      O20    2 C3   C21 
CONECT      C21    4 O20  C22  O27  H21 
CONECT      C22    4 C21  C23  O28  H22 
CONECT      C23    4 C22  C24  O29  H23 
CONECT      C24    4 C23  C25  O30  H24 
CONECT      C25    4 C24  C26  O27  H25 
CONECT      C26    3 C25  O31  O32 
CONECT      O27    2 C21  C25 
CONECT      O28    2 C22  HO8 
CONECT      O29    2 C23  HO9 
CONECT      O30    2 C24  HO3 
CONECT      O31    1 C26 
CONECT      O32    2 C26  HO2 
CONECT      O33    2 C16  HO0 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HO1    1 O19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      HO8    1 O28 
CONECT      HO9    1 O29 
CONECT      HO3    1 O30 
xxCONECT      HO2    1 O32 
CONECT      HO0    1 O33 
END
HET    STG             65
HETNAM     STG ESTRIOL 3-(B-D-GLUCURONIDE)
FORMUL      STG    C24 H32 O9

RESIDUE   STH     21
CONECT      C8     4 O8   H8   S7   C1  
CONECT      O8     2 C8   HO8 
CONECT      C1     3 C8   C2   C6  
CONECT      C2     3 C1   O2   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     4 S7   H7   O2   N7  
CONECT      O2     2 C2   C7  
CONECT      N7     3 C7  1HN7 2HN7 
CONECT      S7     2 C8   C7  
CONECT      HO8    1 O8  
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     1HN7    1 N7  
CONECT     2HN7    1 N7  
END
HET    STH             21
HETNAM     STH 2-AMINO-4H-1,3-BENZOXATHIIN-4-OL
FORMUL      STH    C8 H9 N1 O2 S1

RESIDUE   STI     68
CONECT      C1     3 C6   C2  1H1  
CONECT      C6     3 C1   C5  1H6  
CONECT      C5     3 C6   C4   C7  
CONECT      C4     3 C5   N3  1H4  
CONECT      N3     2 C4   C2  
CONECT      C2     3 C1   N3  1H2  
CONECT      C7     3 C5   C12  N8  
CONECT      C12    3 C7   C11 1H12 
CONECT      C11    3 C12  N10 1H11 
CONECT      N10    2 C11  C9  
CONECT      C9     3 N10  N8   N13 
CONECT      N8     2 C7   C9  
CONECT      N13    3 C9   C14 1H13 
CONECT      C14    3 N13  C19  C15 
CONECT      C19    3 C14  C18  C20 
CONECT      C18    3 C19  C17 1H18 
CONECT      C17    3 C18  C16 1H17 
CONECT      C16    3 C17  C15  N21 
CONECT      C15    3 C14  C16 1H15 
CONECT      N21    3 C16  C22 1H21 
CONECT      C22    3 N21  C23  O29 
CONECT      C23    3 C22  C25  C29 
CONECT      C25    3 C23  C26 1H25 
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C26  C28  C46 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C23  C28 1H29 
CONECT      C46    4 C27  N48 1H46 2H46 
CONECT      N48    3 C46  C53  C49 
CONECT      C53    4 N48  C52 1H53 2H53 
CONECT      C52    4 C53  N51 1H52 2H52 
CONECT      N51    3 C52  C54  C50 
CONECT      C54    4 N51 1H54 2H54 3H54 
CONECT      C50    4 N51  C49 1H50 2H50 
CONECT      C49    4 N48  C50 1H49 2H49 
CONECT      O29    1 C22 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H21    1 N21 
CONECT     1H15    1 C15 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H13    1 N13 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H4     1 C4  
CONECT     1H6     1 C6  
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
END
HET    STI             68
HETSYN     STI STI-571; IMATINIB
HETNAM     STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-
HETNAM   2 STI PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE
FORMUL      STI    C29 H31 N7 O1

RESIDUE   STL     29
CONECT      C1     3 C2   C6   O3  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   O2  
CONECT      C4     3 C3   C5   H4  
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  C14 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  O1  
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C9   C13  H14 
CONECT      O1     2 C12  HO1 
CONECT      O2     2 C3   HO2 
CONECT      O3     2 C1   HO3 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
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      H13    1 C13 
CONECT      H14    1 C14 
END
HET    STL             29
HETNAM     STL RESVERATROL
FORMUL      STL    C14 H12 O3

RESIDUE   STN     28
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CG     4 CD1  CB   CD2  HG  
CONECT      CN     4 CA   N   1HCN 2HCN 
CONECT      CA     4 CN   CB   C    HA  
CONECT      CB     4 CG   CA  1HCB 2HCB 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      C      3 CA   O    OXT 
CONECT      CM     3 N    OM   HM  
CONECT      ON     2 N    HN  
CONECT      N      3 CN   CM   ON  
CONECT      OM     1 CM  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT      HG     1 CG  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HCN    1 CN  
CONECT     2HCN    1 CN  
CONECT      HA     1 CA  
CONECT      HM     1 CM  
CONECT      HN     1 ON  
xxCONECT      HXT    1 OXT 
END
HET    STN             28
HETNAM     STN 2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID
FORMUL      STN    C8 H15 N1 O4

RESIDUE   STO     61
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  H13 
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    3 C18  C20  HN9 
CONECT      C20    4 N19  C21 1H20 2H20 
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 1H27 2H27 
CONECT      C28    4 N9   C27  O29  H28 
CONECT      O29    2 C24  C28 
CONECT      O30    1 C18 
CONECT      N31    3 C26  C32  HN3 
CONECT      C32    4 N31 1H32 2H32 3H32 
CONECT      O33    2 C25  C34 
CONECT      C34    4 O33 1H34 2H34 3H34 
CONECT      C35    4 C24 1H35 2H35 3H35 
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      H13    1 C13 
CONECT      H14    1 C14 
CONECT      HN9    1 N19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT      HN3    1 N31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    STO             61
HETNAM     STO STAUROSPORINE
FORMUL      STO    C28 H26 N4 O3

RESIDUE   STP     46
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PG   PB  
CONECT      PA     4 S1A  O2A  O3A  O5* 
CONECT      S1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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  1HN6 2HN6 
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 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    STP             46
HETNAM     STP 2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE)
FORMUL      STP    C10 H16 N5 O11 P3 S1

RESIDUE   STR     53
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     1 C3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    3 C17  C21  O20 
CONECT      O20    1 C20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    STR             53
HETNAM     STR PROGESTERONE
FORMUL      STR    C21 H30 O2

RESIDUE   STS     35
CONECT      S10    2 H10  C2  
CONECT      C2     4 S10 1H2  2H2   C1  
CONECT      C1     4 C2   H1   C11  C3  
CONECT      C11    3 C1   N13  N12 
CONECT      N13    2 C11  C15 
CONECT      C15    3 N13  C17  C14 
CONECT      C14    3 C15  C16  N12 
CONECT      N12    3 C11  C14  H12 
CONECT      C16    3 C14  C19  H16 
CONECT      C19    3 C16  N18  H19 
CONECT      N18    3 C19  C17  H18 
CONECT      C17    3 C15  N18  H17 
CONECT      C3     4 C1  1H3  2H3   C4  
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C4   C8   H9  
CONECT      H10    1 S10 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1     1 C1  
CONECT      H17    1 C17 
CONECT      H18    1 N18 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H12    1 N12 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
END
HET    STS             35
HETNAM     STS 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]
HETNAM   2 STS PYRIDIN-5-IUM
FORMUL      STS    C15 H16 N3 S1 1+

RESIDUE   STU     61
CONECT      O4     2 C25  C21 
CONECT      C25    4 O4   C24  N3   H25 
CONECT      C24    4 C25  C23 1H24 2H24 
CONECT      C23    4 C24  C22  N4   H23 
CONECT      C22    4 C23  C21  O6   H22 
CONECT      C21    4 O4   C22  C26  N2  
CONECT      C26    4 C21 1H26 2H26 3H26 
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     3 C6   C10  C8  
CONECT      C10    3 C7   C11  C9  
CONECT      C11    3 C18  C10  C12 
CONECT      C12    3 C11  C17  C13 
CONECT      C17    3 N2   C12  C16 
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      C9     4 C10  N1  1H9  2H9  
CONECT      N1     3 C9   C8   HN1 
CONECT      C8     3 C7   N1   O5  
CONECT      O5     1 C8  
CONECT      C5     3 C6   C20  C4  
CONECT      C20    3 C5   C1   N3  
CONECT      C1     3 C20  C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C5   C3   H4  
CONECT      N3     3 C25  C19  C20 
CONECT      O6     2 C22  C27 
CONECT      C27    4 O6  1H27 2H27 3H27 
CONECT      N4     3 C23  C28  HN4 
CONECT      C28    4 N4  1H28 2H28 3H28 
CONECT      H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      HN4    1 N4  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    STU             61
HETNAM     STU STAUROSPORINE
FORMUL      STU    C28 H26 N4 O3

RESIDUE   STX     29
CONECT      N      3 HN   CD   CA  
CONECT      CA     4 N   1HA  2HA   C   
CONECT      C      3 CA   O    C5  
CONECT      O      1 C   
CONECT      CD     4 N   1HD  2HD  3HD  
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  1H7  2H7  3H7  
CONECT      C8     4 C6  1H8  2H8  3H8  
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT      HN     1 N   
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    STX             29
HETSYN     STX 2-SARCOSINYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE
HETNAM     STX 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)
HETNAM   2 STX ETHANONE
FORMUL      STX    C9 H15 N3 O2

RESIDUE   STY     28
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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   S   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      S      4 OH   O2   O3   O4  
CONECT      O2     1 S   
CONECT      O3     1 S   
CONECT      O4     2 S    HO4 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HO4    1 O4  
xxCONECT      HXT    1 OXT 
END
HET    STY             28
HETNAM     STY TYROSINE-O-SULPHONIC ACID
FORMUL      STY    C9 H11 N1 O6 S1

RESIDUE   SU1     38
CONECT      N1     3 C2   C8   HN1 
CONECT      C2     3 N1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     3 C2   C9   C10 
CONECT      C4     3 C9   C5   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 C3   C2' 1H10 
CONECT      N1'    3 C2'  C5' 'HN1 
CONECT      C2'    3 C10  N1'  C3' 
CONECT      C3'    3 C2'  C4'  C12 
CONECT      C4'    3 C3'  C5'  C11 
CONECT      C5'    3 N1'  C4' 1H5' 
CONECT      C11    4 C4' 1H11 2H11 3H11 
CONECT      C12    4 C3'  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  O3   O4  
CONECT      O3     1 C14 
CONECT      O4     2 C14  HO4 
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H10    1 C10 
CONECT     'HN1    1 N1' 
CONECT     1H5'    1 C5' 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
xxCONECT      HO4    1 O4  
END
HET    SU1             38
HETSYN     SU1 SU5402
HETNAM     SU1 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-
HETNAM   2 SU1 2-INDOLINONE
FORMUL      SU1    C17 H16 N2 O3

RESIDUE   SU2     46
CONECT      N1     3 C2   C8   HN1 
CONECT      C2     3 N1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     4 C2   C9   C10  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 N1   C7   C9  
CONECT      C9     3 C3   C4   C8  
CONECT      C10    4 C3   C1' 1H10 2H10 
CONECT      C1'    3 C10  C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
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      N1*    3 C2*  C6*  C11 
CONECT      C11    3 N1*  O3   H11 
CONECT      O3     1 C11 
CONECT      C2*    4 N1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  N4* 1H3* 2H3* 
CONECT      N4*    3 C4'  C3*  C5* 
CONECT      C5*    4 N4*  C6* 1H5* 2H5* 
CONECT      C6*    4 N1*  C5* 1H6* 2H6* 
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     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT      H11    1 C11 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
END
HET    SU2             46
HETSYN     SU2 SU4984
HETNAM     SU2 3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-
HETNAM   2 SU2 INDOLINONE
FORMUL      SU2    C20 H21 N3 O2

RESIDUE   SU9     29
CONECT      N5'    3 H5'  C4'  C1' 
CONECT      C4'    3 N5'  H4'  N3' 
CONECT      N3'    2 C4'  C2' 
CONECT      C2'    3 N3'  H2'  C1' 
CONECT      C1'    3 N5'  C2'  C6' 
CONECT      C6'    3 C1'  H6'  C9  
CONECT      C9     3 C6'  C8   C4  
CONECT      C8     3 C9   O10  N7  
CONECT      O10    1 C8  
CONECT      N7     3 C8   HN7  C5  
CONECT      C5     3 N7   C6   C4  
CONECT      C6     3 C5   H6   C1  
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   O11  C3  
CONECT      O11    2 C2   C12 
CONECT      C12    4 O11 1H12 2H12 3H12 
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C9   C5   C3  
CONECT      H5'    1 N5' 
CONECT      H4'    1 C4' 
CONECT      H2'    1 C2' 
CONECT      H6'    1 C6' 
CONECT      HN7    1 N7  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H3     1 C3  
END
HET    SU9             29
HETSYN     SU9 SU9516
HETNAM     SU9 (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-
HETNAM   2 SU9 2(3H)-ONE
FORMUL      SU9    C13 H11 N3 O2

RESIDUE   SUA     35
CONECT      S1     4 O1   O2   N1   C3  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N1     3 S1  1HN1 2HN1 
CONECT      C1     3 C2   C6  1H1  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 S1   C2   C4  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5   N2  
CONECT      N2     3 C6   C7  1HN2 
CONECT      C7     3 N2   S2   O3  
CONECT      S2     1 C7  
CONECT      O3     2 C7   C8  
CONECT      C8     4 O3   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   C11  C13 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  S3  1H12 
CONECT      S3     2 C12  C13 
CONECT      C13    3 C10  S3  1H13 
CONECT     1H12    1 C12 
CONECT     1H11    1 C11 
CONECT     1H13    1 C13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    SUA             35
HETSYN     SUA 16923
HETNAM     SUA (4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-
HETNAM   2 SUA 3-YL-ETHYL) ESTER
FORMUL      SUA    C13 H14 N2 O3 S3

RESIDUE   SUB     60
CONECT      C1     3 N1   O3   C16 
CONECT      N1     3 C1   C2   HN1 
CONECT      C2     4 N1   C4   C11  H2  
CONECT      C3     4 O1   C12 1H3  2H3  
CONECT      C4     4 C2   C5  1H4  2H4  
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      O1     2 C3   C11 
CONECT      O2     1 C11 
CONECT      C11    3 C2   O1   O2  
CONECT      C12    4 C3  1H12 2H12 3H12 
CONECT      C13    4 C14  N2  1H13 2H13 
CONECT      O3     1 C1  
CONECT      C14    4 C13  S1  1H14 2H14 
CONECT      S1     2 C14  C15 
CONECT      C15    4 S1   C16 1H15 2H15 
CONECT      C16    4 C1   C15  N2   H16 
CONECT      N2     3 C13  C16  S2  
CONECT      S2     4 N2   C17  O4   O5  
CONECT      C17    3 S2   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      O4     1 S2  
CONECT      O5     1 S2  
CONECT      C23    4 C20 1H23 2H23 3H23 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      HN1    1 N1  
CONECT      H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    SUB             60
HETSYN     SUB (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC
HETSYN   2 SUB ACID-L-PHENYLALANINE ETHYL ESTER
HETNAM     SUB 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-
HETNAM   2 SUB CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER
FORMUL      SUB    C23 H28 N2 O5 S2

RESIDUE   SUC     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  1H6  2H6  
CONECT      O1     2 C1   C2' 
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      C1'    4 C2'  O1' 1H1' 2H1' 
CONECT      C2'    4 O1   C1'  C3'  O2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      C5'    4 C4'  C6'  O2'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O1'    2 C1' 'HO1 
CONECT      O2'    2 C2'  C5' 
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      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO1    1 O1' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
CONECT     'HO6    1 O6' 
END
HET    SUC             45
HETNAM     SUC SUCROSE
FORMUL      SUC    C12 H22 O11

RESIDUE   SUD     63
CONECT      C1     4 C27 1H1  2H1   O2B 
CONECT      N1     3 C1*  C6   C3  
CONECT      C3     3 N1   N3   O8  
CONECT      N3     2 C3   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      O8     1 C3  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C1*    4 N1   O4*  H1*  C2* 
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2*  H1  
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      C4*    4 C3*  C5*  H4*  O4* 
CONECT      O4*    2 C1*  C4* 
CONECT      O3*    2 C3*  H2  
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O2B  O1B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 C1   PB  
CONECT      O3B    2 PB   H3B 
CONECT      C27    4 C1   C28  H27  O33 
CONECT      C28    4 C27  C29  O31  C32 
CONECT      C29    4 C28  O30 1H29 2H29 
CONECT      O30    2 C29  H30 
CONECT      O31    2 C28  P34 
CONECT      C32    4 C28 1H32 2H32 3H32 
CONECT      O33    2 C27  H33 
CONECT      P34    4 O31  O35  O36  O37 
CONECT      O35    1 P34 
CONECT      O36    2 P34  H36 
CONECT      O37    2 P34  H37 
CONECT      H30    1 O30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
xxCONECT      H36    1 O36 
xxCONECT      H37    1 O37 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      H27    1 C27 
CONECT      H33    1 O33 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
xxCONECT      H3B    1 O3B 
xxCONECT      H2A    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
END
HET    SUD             63
HETNAM     SUD 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE
FORMUL      SUD    C14 H26 N3 O17 P3

RESIDUE   SUG     37
CONECT      O2     2 C    HO2 
CONECT      N      3 CA   CV   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HNE 
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    2 CZ   HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      C      3 O2   CA   O   
CONECT      O      1 C   
CONECT      CW     4 CV   CX  1HW  2HW  
CONECT      CX     4 CW   CY  1HX  2HX  
CONECT      CY     3 CX   OD1  OD2 
CONECT      OD1    1 CY  
CONECT      OD2    2 CY   HD2 
CONECT      CV     3 N    CW   OXT 
CONECT      OXT    1 CV  
CONECT      HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT      HNE    1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1HW     1 CW  
CONECT     2HW     1 CW  
CONECT     1HX     1 CX  
CONECT     2HX     1 CX  
xxCONECT      HD2    1 OD2 
CONECT      HO2    1 O2  
END
HET    SUG             37
HETSYN     SUG N~2~-SUCCINYLARGININE
HETNAM     SUG N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE
FORMUL      SUG    C10 H18 N4 O5

RESIDUE   SUI     20
CONECT      N      3 C1A  H    HN  
CONECT      C1A    4 N    CB   C1   H1A 
CONECT      CB     4 C1A  CG   HB1  HB2 
CONECT      CG     3 CB   OD   N2  
CONECT      OD     1 CG  
CONECT      C1     3 C1A  O1   N2  
CONECT      O1     1 C1  
CONECT      N2     3 CG   C1   C2A 
CONECT      C2A    4 N2   C    H2A  H2B 
CONECT      C      3 C2A  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT      H1A    1 C1A 
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      H2A    1 C2A 
CONECT      H2B    1 C2A 
CONECT      H      1 N   
xxCONECT      HXT    1 OXT 
END
HET    SUI             20
HETNAM     SUI (3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID
FORMUL      SUI    C6 H8 N2 O4

RESIDUE   SUJ     31
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C1   CB   HA  
CONECT      C1     3 CA   O1   N2  
CONECT      O1     1 C1  
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     3 CG   OD   N2  
CONECT      OD     2 CD   HD  
CONECT      N2     3 C1   CD   C2  
CONECT      C2     4 N2   C3   C    H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3  1H4C 2H4C 3H4C 
CONECT      O3     2 C3   HB  
CONECT      C      3 C2   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
CONECT      HB     1 O3  
xxCONECT      HXT    1 OXT 
CONECT      HD     1 OD  
END
HET    SUJ             31
HETNAM     SUJ (2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]
HETNAM   2 SUJ -3-HYDROXYBUTANOIC ACID
FORMUL      SUJ    C9 H15 N2 O5

RESIDUE   SUL      5
CONECT      S      4 O1   O2   O3   O4  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      O3     1 S   
CONECT      O4     1 S   
END
HET    SUL              5
HETNAM     SUL SULFATE ANION
FORMUL      SUL    O4 S1 2-

RESIDUE   SUM     69
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  1H6  2H6  
CONECT      O1     2 C1   C12 
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      C11    4 C12  O11 1H11 2H11 
CONECT      C12    4 O1   C11  C13  O15 
CONECT      C13    4 C12  C14  O13  H13 
CONECT      C14    4 C13  C15  O14  H14 
CONECT      C15    4 C14  O15  CM   H15 
CONECT      O11    2 C11 HO11 
CONECT      O13    2 C13 HO13 
CONECT      O14    2 C14 HO14 
CONECT      O15    2 C12  C15 
CONECT      C21    4 C22  O21  CM   H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      O21    2 C21 HO21 
CONECT      CM     4 C15  C21 1HCM 2HCM 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1HCM    1 CM  
CONECT     2HCM    1 CM  
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT     HO11    1 O11 
CONECT     HO13    1 O13 
CONECT     HO14    1 O14 
CONECT     HO21    1 O21 
END
HET    SUM             69
HETNAM     SUM 2-[3,4-DIHYDROXY-2-HYDROXYMETHYL-5-(2-HYDROXY-NONYL)-
HETNAM   2 SUM TETRAHYDRO-FURAN-2-YLOXY]-6-HYDROXYMETHYL-TETRA HYDRO-
HETNAM   3 SUM PYRAN-3,4,5-TRIOL
FORMUL      SUM    C20 H38 O11

RESIDUE   SUO     32
CONECT      N      3 CA   CV   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD  1HNE 2HNE 
CONECT      C      3 CA   O    O2  
CONECT      O      2 C    HO  
CONECT      OXT    1 CV  
CONECT      O2     1 C   
CONECT      CW     4 CV   CX  1HW  2HW  
CONECT      CX     4 CW   CY  1HX  2HX  
CONECT      CY     3 CX   OD1  OD2 
CONECT      OD1    2 CY   HD1 
CONECT      OD2    1 CY  
CONECT      CV     3 N    OXT  CW  
CONECT     1HNE    1 NE  
CONECT     2HNE    1 NE  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT     1HW     1 CW  
CONECT     2HW     1 CW  
CONECT     1HX     1 CX  
CONECT     2HX     1 CX  
xxCONECT      HD1    1 OD1 
xxCONECT      HO     1 O   
END
HET    SUO             32
HETSYN     SUO N~2~-SUCCINYLORNITHINE
HETNAM     SUO N~2~-(3-CARBOXYPROPANOYL)-L-ORNITHINE
FORMUL      SUO    C9 H16 N2 O5

RESIDUE   SUP     50
CONECT      C1     4 O5   H1   O1   C2  
CONECT      C2     4 C1   H4   O2   C3  
CONECT      C3     4 C2   H6   O3   C4  
CONECT      C4     4 C3   C5   H7   O4  
CONECT      C5     4 C4   C6   H5   O5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O1     2 C1   C2' 
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      C1'    4 C2' 1H1' 2H1'  O1' 
CONECT      C2'    4 O1   C1'  O2'  C3' 
CONECT      C3'    4 C2'  C4'  H3'  O3' 
CONECT      C4'    4 C3'  C5'  H4'  O4' 
CONECT      C5'    4 C4'  O2'  H5'  C6' 
CONECT      C6'    4 C5' 1H6' 2H6'  O6' 
CONECT      O1'    2 C1'  H1' 
CONECT      O2'    2 C2'  C5' 
CONECT      O3'    2 C3'  H3  
CONECT      O4'    2 C4'  H2  
CONECT      O6'    2 C6'  P   
CONECT      P      4 O6'  O10  O11  O12 
CONECT      O10    1 P   
CONECT      O11    2 P    H11 
CONECT      O12    2 P    H12 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
xxCONECT      H11    1 O11 
xxCONECT      H12    1 O12 
CONECT      H4'    1 C4' 
CONECT      H2     1 O4' 
CONECT      H3'    1 C3' 
CONECT      H3     1 O3' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H1'    1 O1' 
CONECT      H4     1 C2  
CONECT      HO2    1 O2  
CONECT      H6     1 C3  
CONECT      HO3    1 O3  
CONECT      H7     1 C4  
CONECT      HO4    1 O4  
END
HET    SUP             50
HETNAM     SUP SUCROSE-6-PHOSHPATE
FORMUL      SUP    C12 H23 O14 P1

RESIDUE   SUR     34
CONECT      P      4 O1P  O2P  O3P  O5' 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      C1'    4 O4'  N1   C2'  H1' 
CONECT      N1     3 C1'  C6   C2  
CONECT      C2'    4 C3'  C1'  O2'  H2' 
CONECT      C6     3 N1   C5   HC6 
CONECT      C2     3 N1   S2   N3  
CONECT      C5     3 C6   HC5  C4  
CONECT      S2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 C5   N3   O4  
CONECT      O4     1 C4  
CONECT      O2'    2 C2'  HO2 
CONECT      O3'    2 C3'  HO3 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HN3    1 N3  
CONECT      HO2    1 O2' 
CONECT      HO3    1 O3' 
xxCONECT     1HOP    1 O1P 
xxCONECT     3HOP    1 O3P 
END
HET    SUR             34
HETNAM     SUR 1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE
FORMUL      SUR    C9 H13 N2 O8 P1 S1

RESIDUE   SUW     62
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 1HO2 2HO2 3HO2 
CONECT      CX3    4 CX2  CX4 1HX3 2HX3 
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 1H11 2H11 3H11 
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 1HX9 2HX9 
CONECT      NX6    3 CX9  C12  HE  
CONECT      C12    3 NX6  O12  C26 
CONECT      O12    1 C12 
CONECT      C25    3 C26  C2A  H25 
CONECT      C26    3 C12  C25  C27 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C2B  H28 
CONECT      C2B    3 C28  C21  C2A 
CONECT      C21    3 C2B  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C2A  H24 
CONECT      C2A    3 C25  C2B  C24 
CONECT      H1B    1 O1B 
CONECT     1HO2    1 CO2 
CONECT     2HO2    1 CO2 
CONECT     3HO2    1 CO2 
CONECT     1HX3    1 CX3 
CONECT     2HX3    1 CX3 
CONECT      HX4    1 CX4 
CONECT      HA     1 OX4 
CONECT      HX5    1 CX5 
CONECT      HB     1 NX5 
CONECT      HX6    1 CX6 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      HX7    1 CX7 
CONECT      HC     1 OX7 
CONECT      HX8    1 CX8 
CONECT      HD     1 OX8 
CONECT     1HX9    1 CX9 
CONECT     2HX9    1 CX9 
CONECT      HE     1 NX6 
CONECT      H25    1 C25 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
END
HET    SUW             62
HETNAM     SUW ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC
FORMUL      SUW    C23 H28 N2 O9

RESIDUE   SVA     19
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG  1HB  2HB  
CONECT      OG     2 CB   V   
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      V      5 OG   O1   O2   O3   O4  
CONECT      O1     1 V   
CONECT      O2     1 V   
CONECT      O3     1 V   
CONECT      O4     2 V    HO4 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HO4    1 O4  
xxCONECT      HXT    1 OXT 
END
HET    SVA             19
HETNAM     SVA SERINE VANADATE
FORMUL      SVA    C3 H7 N1 O7 V1 3-

RESIDUE   SVR    126
CONECT      O35    1 S31 
CONECT      S31    4 O35  C22  O36  O34 
CONECT      O36    1 S31 
CONECT      O34    2 S31  H34 
CONECT      C22    3 S31  C16  C18 
CONECT      C18    3 C22  H18  C11 
CONECT      C11    3 C18  C6   S17 
CONECT      S17    4 C11  O23  O24  O25 
CONECT      O23    1 S17 
CONECT      O24    1 S17 
CONECT      O25    2 S17  H25 
CONECT      C16    3 C22  C10  H16 
CONECT      C10    3 C16  C15  C6  
CONECT      C15    3 C10  C12  S21 
CONECT      S21    4 C15  O28  O29  O30 
CONECT      O28    1 S21 
CONECT      O29    1 S21 
CONECT      O30    2 S21  H30 
CONECT      C12    3 C15  C7   H12 
CONECT      C7     3 C12  C3   H7  
CONECT      C6     3 C11  C10  C3  
CONECT      C3     3 C7   C6   N1  
CONECT      N1     3 C3   C2   HN1 
CONECT      C2     3 N1   C5   O4  
CONECT      O4     1 C2  
CONECT      C5     3 C2   C8   C9  
CONECT      C8     3 C5   C13  H8  
CONECT      C9     3 C5   H9   C14 
CONECT      C14    3 C9   H14  C20 
CONECT      C20    3 C14  C13  C27 
CONECT      C27    4 C20 1H27 2H27 3H27 
CONECT      C13    3 C8   C20  N19 
CONECT      N19    3 C13  C26  H19 
CONECT      C26    3 N19  C33  O32 
CONECT      O32    1 C26 
CONECT      C33    3 C26  C38  C37 
CONECT      C37    3 C33  C39  H37 
CONECT      C38    3 C33  C40  H38 
CONECT      C40    3 C38  C42  H40 
CONECT      C42    3 C40  C39  H42 
CONECT      C39    3 C37  C42  N41 
CONECT      N41    3 C39  C43  H41 
CONECT      C43    3 N41  N44  O45 
CONECT      O45    1 C43 
CONECT      N44    3 C43  C46  H44 
CONECT      C46    3 N44  C48  C47 
CONECT      C47    3 C46  C49  H47 
CONECT      C48    3 C46  C50  H48 
CONECT      C50    3 C48  C52  H50 
CONECT      C52    3 C50  C49  H52 
CONECT      C49    3 C47  C52  C51 
CONECT      C51    3 C49  N53  O54 
CONECT      O54    1 C51 
CONECT      N53    3 C51  C55  H53 
CONECT      C55    3 N53  C57  C56 
CONECT      C56    3 C55  C58  H56 
CONECT      C57    3 C55  C60  C59 
CONECT      C59    4 C57 1H59 2H59 3H59 
CONECT      C60    3 C57  C62  H60 
CONECT      C62    3 C60  C58  H62 
CONECT      C58    3 C56  C62  C61 
CONECT      C61    3 C58  N63  O64 
CONECT      O64    1 C61 
CONECT      N63    3 C61  C65  H63 
CONECT      C65    3 N63  C66  C67 
CONECT      C67    3 C65  H67  C70 
CONECT      C70    3 C67  H70  C71 
CONECT      C71    3 C70  C68  S75 
CONECT      S75    4 C71  O80  O81  O82 
CONECT      O80    1 S75 
CONECT      O81    1 S75 
CONECT      O82    2 S75  H82 
CONECT      C66    3 C65  C69  C68 
CONECT      C68    3 C71  C66  C72 
CONECT      C72    3 C68  C76  H72 
CONECT      C69    3 C66  C74  S73 
CONECT      S73    4 C69  O77  O78  O79 
CONECT      O77    1 S73 
CONECT      O78    1 S73 
CONECT      O79    2 S73  H79 
CONECT      C74    3 C69  C76  H74 
CONECT      C76    3 C72  C74  S83 
CONECT      S83    4 C76  O85  O86  O84 
CONECT      O85    2 S83  H85 
CONECT      O86    1 S83 
CONECT      O84    1 S83 
CONECT      H85    1 O85 
CONECT      H74    1 C74 
CONECT      H63    1 N63 
CONECT      H62    1 C62 
CONECT      H60    1 C60 
CONECT      H53    1 N53 
CONECT      H52    1 C52 
CONECT      H50    1 C50 
CONECT      H48    1 C48 
CONECT      H44    1 N44 
CONECT      H41    1 N41 
CONECT      H42    1 C42 
CONECT      H40    1 C40 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H19    1 N19 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H14    1 C14 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      HN1    1 N1  
CONECT      H7     1 C7  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT      H25    1 O25 
CONECT      H34    1 O34 
CONECT      H30    1 O30 
CONECT      H47    1 C47 
CONECT      H56    1 C56 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     3H59    1 C59 
CONECT      H67    1 C67 
CONECT      H70    1 C70 
CONECT      H72    1 C72 
CONECT      H82    1 O82 
CONECT      H79    1 O79 
END
HET    SVR            126
HETSYN     SVR SURAMIN
HETNAM     SVR 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-
HETNAM   2 SVR METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-
HETNAM   3 SVR NAPHTHALENETRISULFONIC ACID
FORMUL      SVR    C51 H40 N6 O23 S6

RESIDUE   SVV     20
CONECT      N      3 CA   HN1  HN2 
CONECT      CA     4 N    C    CB   HC  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   OG  1HBC 2HA  
CONECT      OG     2 CB   P1  
CONECT      O3     2 P1   H3  
CONECT      P1     4 OG   O3   O2   N4  
CONECT      O2     1 P1  
CONECT      N4     3 P1  1H4N 2H4N 
CONECT      OXT    2 C    HA  
CONECT     1HBC    1 CB  
CONECT     2HA     1 CB  
xxCONECT      H3     1 O3  
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
xxCONECT      HA     1 OXT 
CONECT      HN1    1 N   
CONECT      HN2    1 N   
CONECT      HC     1 CA  
END
HET    SVV             20
HETSYN     SVV (S)-PHOSPHOROAMIDATE-L-SERINE
HETNAM     SVV O-[(S)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      SVV    C3 H9 N2 O5 P1

RESIDUE   SVW     20
CONECT      N      3 HN1  HN2  CA  
CONECT      CA     4 N    HC   C    CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   OG  1HBC 2HBC 
CONECT      OG     2 CB   P1  
CONECT      O3     1 P1  
CONECT      P1     4 OG   O3   O4   N2  
CONECT      O4     2 P1   H4  
CONECT      N2     3 P1  1H2N 2H2N 
CONECT      OXT    2 C    HXT 
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      H4     1 O4  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
xxCONECT      HXT    1 OXT 
CONECT      HN1    1 N   
CONECT      HN2    1 N   
CONECT      HC     1 CA  
END
HET    SVW             20
HETSYN     SVW (R)-PHOSPHOROAMIDATE-L-SERINE
HETNAM     SVW O-[(R)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      SVW    C3 H9 N2 O5 P1

RESIDUE   SVX     27
CONECT      N      31HN  2HN   CA  
CONECT      CA     4 N    HA   C    CB  
CONECT      C      3 CA   OXT  O   
CONECT      CB     4 CA   OG  1HBC 2HBC 
CONECT      O      1 C   
CONECT      OG     2 CB   P1  
CONECT      P1     4 OG   C4   O6   O5  
CONECT      C4     4 P1  1H4C 2H4C 3H4C 
CONECT      OXT    2 C    HOT 
CONECT      C2     4 O5   C1  1H2C 2H2C 
CONECT      O6     1 P1  
CONECT      O5     2 P1   C2  
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HOT    1 OXT 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
END
HET    SVX             27
HETSYN     SVX O-(R)-ETHYL METHYL PHOSPHONATE-L-SERINE
HETNAM     SVX O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-SERINE
FORMUL      SVX    C6 H14 N1 O5 P1

RESIDUE   SVY     37
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   OG  1HBC 2HBC 
CONECT      OG     2 CB   P   
CONECT      C1     4 C2   C3   O1P  H1  
CONECT      C2     4 C1  1H2C 2H2C 3H2C 
CONECT      C3     4 C1  1H3C 2H3C 3H3C 
CONECT      C1'    4 C2'  C3'  O2P  H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT      C3'    4 C1' 1H3' 2H3' 3H3' 
CONECT      P      4 OG   O1P  O2P  O3P 
CONECT      O1P    2 C1   P   
CONECT      O2P    2 C1'  P   
CONECT      O3P    1 P   
CONECT      OXT    2 C    HOT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HOT    1 OXT 
CONECT      H1     1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     3H3C    1 C3  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
END
HET    SVY             37
HETSYN     SVY DIISOPROPYL PHOSPHATE-L-SERINE
HETNAM     SVY O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SVY    C9 H20 N1 O6 P1

RESIDUE   SVZ     29
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   OG  1HBC 2HBC 
CONECT      OG     2 CB   P1  
CONECT      O4     1 P1  
CONECT      P1     4 OG   O4   O2   N3  
CONECT      O2     2 P1   H2  
CONECT      N3     3 P1   C5   H3  
CONECT      C5     4 N3   C7   C6   H5  
CONECT      C7     4 C5  1H7C 2H7C 3H7C 
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
CONECT      OXT    2 C    HOT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HOT    1 OXT 
xxCONECT      H2     1 O2  
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
END
HET    SVZ             29
HETSYN     SVZ N-ISOPROPYL PHOSPHOROAMIDATE-L-SERINE
HETNAM     SVZ O-[(S)-HYDROXY(ISOPROPYLAMINO)PHOSPHORYL]-D-SERINE
FORMUL      SVZ    C6 H15 N2 O5 P1

RESIDUE   SWA     27
CONECT      C1     4 O1   C3   C2   HC1 
CONECT      O1     2 C1   HO1 
CONECT      C3     4 C1   N4   C7   HC3 
CONECT      N4     3 C3   C5   C9  
CONECT      C5     4 N4   C6  1HC5 2HC5 
CONECT      C6     4 C5   C2  1HC6 2HC6 
CONECT      C2     4 C1   C6  1HC2 2HC2 
CONECT      C9     4 N4   C8  1HC9 2HC9 
CONECT      C8     4 C9   O13  C7   HC8 
CONECT      O13    2 C8  OH13 
CONECT      C7     4 C3   C8   O11  HC7 
CONECT      O11    2 C7  OH11 
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC1    1 C1  
CONECT      HO1    1 O1  
CONECT      HC3    1 C3  
CONECT      HC7    1 C7  
CONECT     OH11    1 O11 
CONECT      HC8    1 C8  
CONECT     OH13    1 O13 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
END
HET    SWA             27
HETSYN     SWA SWAINSONINE
HETNAM     SWA 1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL
FORMUL      SWA    C8 H15 N1 O3

RESIDUE   SWF     39
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     3 C1   O3   C4  
CONECT      O3     1 C2  
CONECT      C4     4 C2   C5  1H4C 2H4C 
CONECT      C5     4 C4   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    3 C5   C13  C22 
CONECT      C13    3 C12  O14  C15 
CONECT      O14    2 C13  H14 
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  O21 
CONECT      O21    2 C20  C22 
CONECT      C22    3 C12  O21  O23 
CONECT      O23    1 C22 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H11    1 C11 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H14    1 O14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
END
HET    SWF             39
HETSYN     SWF 4-HYDROXY-3-[(1S)-3-OXO-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE
HETNAM     SWF S-WARFARIN
FORMUL      SWF    C19 H16 O4

RESIDUE   SWI    230
CONECT      O11    1 C40 
CONECT      C40    3 O11  O7   C41 
CONECT      O7     2 C40  C21 
CONECT      C21    4 O7   C22  C20  H21 
CONECT      C22    4 C21  C23  C36  H22 
CONECT      C23    4 C22  C24  O8   H23 
CONECT      C24    4 C23  C25  C37  H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  O9   C28  H27 
CONECT      O9     2 C27  C31 
CONECT      C31    4 O9   C32  C30  H31 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C30    4 C31  C29 1H30 2H30 
CONECT      C29    4 C30  O10  C28  H29 
CONECT      O10    2 C29  C39 
CONECT      C39    4 O10 1H39 2H39 3H39 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C37    4 C24 1H37 2H37 3H37 
CONECT      O8     2 C23  HO8 
CONECT      C36    4 C22 1H36 2H36 3H36 
CONECT      C20    4 C21  C35  C19  H20 
CONECT      C35    4 C20 1H35 2H35 3H35 
CONECT      C19    4 C20  O6   C18  H19 
CONECT      O6     2 C19  HO6 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  O5   C16  H17 
CONECT      O5     2 C17  HO5 
CONECT      C16    4 C17  C34  C15  H16 
CONECT      C34    4 C16 1H34 2H34 3H34 
CONECT      C15    4 C16  O4   C14  H15 
CONECT      O4     2 C15  C38 
CONECT      C38    4 O4  1H38 2H38 3H38 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12  O3   H13 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    3 C12  C10  H11 
CONECT      C10    3 C11  C9   H10 
CONECT      O3     2 C13  C9  
CONECT      C9     4 C10  O3   C8   H9  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      C7     4 C8   O2   C6   H7  
CONECT      O2     2 C7   HO2 
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C33  C3  
CONECT      C33    4 C4  1H33 2H33 3H33 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   O1   O17 
CONECT      O1     1 C1  
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C41  C43  H42 
CONECT      C43    3 C42  C72  C44 
CONECT      C72    4 C43 1H72 2H72 3H72 
CONECT      C44    3 C43  C45  H44 
CONECT      C45    4 C44  C46 1H45 2H45 
CONECT      C46    4 C45  O12  C47  H46 
CONECT      O12    2 C46 2HO1 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    4 C47  O13  C49  H48 
CONECT      O13    2 C48  C52 
CONECT      C52    4 O13  C51  C53  H52 
CONECT      C51    4 C52  C50 1H51 2H51 
CONECT      C50    3 C51  C49  H50 
CONECT      C49    3 C48  C50  H49 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  O14  C55  H54 
CONECT      O14    2 C54  C77 
CONECT      C77    4 O14 1H77 2H77 3H77 
CONECT      C55    4 C54  C73  C56  H55 
CONECT      C73    4 C55 1H73 2H73 3H73 
CONECT      C56    4 C55  O15  C57  H56 
CONECT      O15    2 C56 5HO1 
CONECT      C57    4 C56  C58 1H57 2H57 
CONECT      C58    4 C57  O16  C59  H58 
CONECT      O16    2 C58 6HO1 
CONECT      C59    4 C58  C74  C60  H59 
CONECT      C74    4 C59 1H74 2H74 3H74 
CONECT      C60    4 C59  O17  C61  H60 
CONECT      O17    2 C1   C60 
CONECT      C61    4 C60  C75  C62  H61 
CONECT      C75    4 C61 1H75 2H75 3H75 
CONECT      C62    4 C61  O18  C63  H62 
CONECT      O18    2 C62 8HO1 
CONECT      C63    4 C62  C76  C64  H63 
CONECT      C76    4 C63 1H76 2H76 3H76 
CONECT      C64    4 C63  C65 1H64 2H64 
CONECT      C65    4 C64  C66 1H65 2H65 
CONECT      C66    4 C65  O19  C67  H66 
CONECT      O19    2 C66  C70 
CONECT      C70    4 O19  C71  C69  H70 
CONECT      C71    4 C70 1H71 2H71 3H71 
CONECT      C69    4 C70  C68 1H69 2H69 
CONECT      C68    4 C69  C67  O20  H68 
CONECT      C67    4 C66  C68 1H67 2H67 
CONECT      O20    2 C68  C78 
CONECT      C78    4 O20 1H78 2H78 3H78 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 C31 
CONECT      H27    1 C27 
CONECT      H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H23    1 C23 
CONECT      HO8    1 O8  
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT      H19    1 C19 
CONECT      HO6    1 O6  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H17    1 C17 
CONECT      HO5    1 O5  
CONECT      H16    1 C16 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H15    1 C15 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H13    1 C13 
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT     1H72    1 C72 
CONECT     2H72    1 C72 
CONECT     3H72    1 C72 
CONECT      H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT      H46    1 C46 
CONECT     2HO1    1 O12 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
CONECT      H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H54    1 C54 
CONECT      H55    1 C55 
CONECT     1H77    1 C77 
CONECT     2H77    1 C77 
CONECT     3H77    1 C77 
CONECT     1H73    1 C73 
CONECT     2H73    1 C73 
CONECT     3H73    1 C73 
CONECT      H56    1 C56 
CONECT     5HO1    1 O15 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT      H58    1 C58 
CONECT     6HO1    1 O16 
CONECT      H59    1 C59 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     3H74    1 C74 
CONECT      H60    1 C60 
CONECT      H61    1 C61 
CONECT     1H75    1 C75 
CONECT     2H75    1 C75 
CONECT     3H75    1 C75 
CONECT      H62    1 C62 
CONECT     8HO1    1 O18 
CONECT      H63    1 C63 
CONECT     1H76    1 C76 
CONECT     2H76    1 C76 
CONECT     3H76    1 C76 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT      H66    1 C66 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT      H68    1 C68 
CONECT     1H78    1 C78 
CONECT     2H78    1 C78 
CONECT     3H78    1 C78 
CONECT     1H69    1 C69 
CONECT     2H69    1 C69 
CONECT      H70    1 C70 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     3H71    1 C71 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO2    1 O2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    SWI            230
HETNAM     SWI SWINHOLIDE A
FORMUL      SWI    C78 H132 O20

RESIDUE   SX       2
CONECT      S      1 O   
CONECT      O      1 S   
END
HET    SX               2
HETNAM     SX  SULFUR OXIDE
FORMUL      SX     O1 S1

RESIDUE   SXE     35
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   OG  1HBC 2HBC 
CONECT      OG     2 CB   P1  
CONECT      O1     1 P1  
CONECT      P1     4 OG   O1   N1   O2  
CONECT      N1     3 P1   C1   H1  
CONECT      C1     4 N1   C3   C2   HB  
CONECT      C3     4 C1  1H3C 2H3C 3H3C 
CONECT      C2     4 C1  1H2C 2H2C 3H2C 
CONECT      O2     2 P1   C4  
CONECT      C4     4 O2   C5  1H4C 2H4C 
CONECT      C5     4 C4  1H5C 2H5C 3H5C 
CONECT      OXT    2 C    HOT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
xxCONECT      HOT    1 OXT 
CONECT      H1     1 N1  
CONECT      HB     1 C1  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     3H3C    1 C3  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
END
HET    SXE             35
HETSYN     SXE O-ETHYL N-ISOPROPYL PHOSPHOROAMIDATE-L-SERINE
HETNAM     SXE O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
FORMUL      SXE    C8 H19 N2 O5 P1

RESIDUE   SXX     28
CONECT      C1     3 C2   C6   O7  
CONECT      C2     3 C1   C3   O9  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C10 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   O8  
CONECT      O7     2 C1   H7  
CONECT      O8     2 C6   C14 
CONECT      O9     2 C2   C15 
CONECT      C10    3 C4   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  O13  O14 
CONECT      O13    2 C12  H13 
CONECT      O14    1 C12 
CONECT      C15    4 O9  1H15 2H15 3H15 
CONECT      C14    4 O8  1H14 2H14 3H14 
CONECT      H7     1 O7  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H11    1 C11 
xxCONECT      H13    1 O13 
END
HET    SXX             28
HETNAM     SXX SINAPINATE
FORMUL      SXX    C11 H12 O5

RESIDUE   SYB    140
CONECT      N1     3 C1   C38  HN1 
CONECT      C1     4 N1   C3   C2   H1  
CONECT      C2     3 C1   N2   O1  
CONECT      O1     1 C2  
CONECT      C3     4 C1   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      N2     3 C2   C9   C5  
CONECT      C5     4 N2   C6   C7   H5  
CONECT      C6     3 C5   N3   O2  
CONECT      O2     1 C6  
CONECT      C7     4 C5   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 N2   C8  1H9  2H9  
CONECT      N3     3 C6   C10  C12 
CONECT      C10    4 N3   C11  C13  H2  
CONECT      C11    3 C10  N5   O3  
CONECT      O3     1 C11 
CONECT      C12    4 N3  1H12 2H12 3H12 
CONECT      C13    4 C10  C14 1H13 2H13 
CONECT      C14    3 C13  C19  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  N4  
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C14  C18  H19 
CONECT      N4     3 C17  C20  C21 
CONECT      C20    4 N4  1H20 2H20 3H20 
CONECT      C21    4 N4  1H21 2H21 3H21 
CONECT      N5     3 C11  C24  C22 
CONECT      C22    4 N5   C23  C27  H22 
CONECT      C23    3 C22  N6   O4  
CONECT      O4     1 C23 
CONECT      C24    4 N5   C25 1H24 2H24 
CONECT      C25    4 C24  C26  C81  H25 
CONECT      C26    3 C25  C27  O5  
CONECT      C27    4 C22  C26 1H27 2H27 
CONECT      O5     1 C26 
CONECT      N6     3 C23  C28  HN6 
CONECT      C28    4 N6   C29  C30  H28 
CONECT      C29    3 C28  O7   O6  
CONECT      O6     1 C29 
CONECT      C30    3 C28  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      O7     2 C29  C36 
CONECT      C36    4 O7   C37  C39  H36 
CONECT      C37    4 C36  C38  N7   H37 
CONECT      C38    3 N1   C37  O8  
CONECT      O8     1 C38 
CONECT      C39    4 C36 1H39 2H39 3H39 
CONECT      N7     3 C37  C40  HN7 
CONECT      C40    3 N7   O9   C41 
CONECT      O9     1 C40 
CONECT      C41    3 C40  N8   C45 
CONECT      N8     2 C41  C42 
CONECT      C42    3 N8   C43  H42 
CONECT      C43    3 C42  C44  H43 
CONECT      C44    3 C43  C45  H44 
CONECT      C45    3 C41  C44  O10 
CONECT      O10    2 C45  H10 
CONECT      C81    4 C25  S81 1H81 2H81 
CONECT      S81    2 C81  C97 
CONECT      N91    3 C96  C95  C91 
CONECT      C91    4 N91  C92 1H91 2H91 
CONECT      C92    4 C91  C93 1H92 2H92 
CONECT      C93    4 C92  C94  C97  H93 
CONECT      C94    4 C93  C95 1H94 2H94 
CONECT      C95    4 N91  C94 1H95 2H95 
CONECT      C96    4 N91  C97 1H96 2H96 
CONECT      C97    4 S81  C93  C96  H97 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT      H37    1 C37 
CONECT      HN7    1 N7  
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H10    1 O10 
CONECT      H36    1 C36 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H28    1 C28 
CONECT      HN6    1 N6  
CONECT      H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H25    1 C25 
CONECT     1H81    1 C81 
CONECT     2H81    1 C81 
CONECT      H97    1 C97 
CONECT     1H96    1 C96 
CONECT     2H96    1 C96 
CONECT     1H95    1 C95 
CONECT     2H95    1 C95 
CONECT     1H94    1 C94 
CONECT     2H94    1 C94 
CONECT      H93    1 C93 
CONECT     1H92    1 C92 
CONECT     2H92    1 C92 
CONECT     1H91    1 C91 
CONECT     2H91    1 C91 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H2     1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
END
HET    SYB            140
HETSYN     SYB QUINUPRISTIN
HETNAM     SYB 4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANINE]-5-[(2S,
HETNAM   2 SYB 5R)-5-[[[(3S)-1-AZABICYCLO-[2.2.2]OCT-3-YL]THIO]
HETNAM   3 SYB METHYL]-4-OXO-2-PIPERIDINECARBOXYLIC ACID]VIRGINIAMYCIN
FORMUL      SYB    C53 H67 N9 O10 S1

RESIDUE   SYM     21
CONECT      CB     4 CG1 1HB  2HB   CA  
CONECT      CG1    4 CB   CD   HG1  CG2 
CONECT      CG2    4 CG1 1HG2 2HG2 3HG2 
CONECT      CD     3 CG1  OE1  OE2 
CONECT      OE1    2 CD   HE1 
CONECT      OE2    1 CD  
CONECT      C      3 CA   OT1  OT2 
CONECT      OT1    1 C   
CONECT      OT2    1 C   
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 CB   C    N    HA  
xxCONECT      HE1    1 OE1 
CONECT      HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    SYM             21
HETNAM     SYM 2S,4R-4-METHYLGLUTAMATE
FORMUL      SYM    C6 H10 N1 O4 1-

RESIDUE   SYR     27
CONECT      O3     1 C8  
CONECT      C8     3 O3   O4   C6  
CONECT      O4     2 C8   C10 
CONECT      C10    4 O4  1H10 2H10 3H10 
CONECT      C6     3 C8   C5   C1  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   O2   C3  
CONECT      O2     2 C4   C7  
CONECT      C7     4 O2  1H7C 2H7C 3H7C 
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   O5   C3  
CONECT      O5     2 C2   C9  
CONECT      C9     4 O5  1H9C 2H9C 3H9C 
CONECT      C3     3 C4   C2   O1  
CONECT      O1     2 C3   HA  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT      HA     1 O1  
END
HET    SYR             27
HETNAM     SYR SYRINGATE
FORMUL      SYR    C10 H12 O5

RESIDUE   T       36
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    T               36
HETNAM     T   THYMIDINE-5'-MONOPHOSPHATE
FORMUL      T      C10 H15 N2 O8 P1

RESIDUE   T10     62
CONECT      O1     2 C6   HO1 
CONECT      C6     4 O1   C7  1HC6 2HC6 
CONECT      C7     3 C6   O8   C9  
CONECT      O8     1 C7  
CONECT      C9     4 C7   C10  N17  HC9 
CONECT      C10    4 C9   C11 1H10 2H10 
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      N17    3 C9   C18  H17 
CONECT      C18    3 N17  O19  C20 
CONECT      O19    1 C18 
CONECT      C20    4 C18  C21  N28  H20 
CONECT      C21    4 C20  C22 1H21 2H21 
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      N28    3 C20  C29  H28 
CONECT      C29    3 N28  O30  O31 
CONECT      O30    1 C29 
CONECT      O31    2 C29  C32 
CONECT      C32    4 O31  C33 1H32 2H32 
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      H38    1 C38 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H20    1 C20 
CONECT      H28    1 N28 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H17    1 N17 
CONECT      HC9    1 C9  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HO1    1 O1  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
END
HET    T10             62
HETNAM     T10 [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL
HETNAM   2 T10 -ETHYL]-CARBAMIC ACID BENZYL ESTER
FORMUL      T10    C27 H28 N2 O5

RESIDUE   T12     56
CONECT      O56    1 N54 
CONECT      N54    3 O56  O55  C13 
CONECT      O55    1 N54 
CONECT      C13    3 N54  C14  C12 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C12  C10  H11 
CONECT      C10    3 C11  C15  H10 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C10  C14  C51 
CONECT      C51    3 C15  N50  O53 
CONECT      O53    1 C51 
CONECT      N50    3 C51  C21 HN50 
CONECT      C21    3 N50  N20  N22 
CONECT      N22    2 C21  C3  
CONECT      C3     3 N22  C4   C2  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   O23  C6  
CONECT      O23    2 C5   C24 
CONECT      C24    3 O23  C25  O26 
CONECT      O26    1 C24 
CONECT      C25    4 C24  C31  C27  C35 
CONECT      C35    4 C25 1H35 2H35 3H35 
CONECT      C31    4 C25 1H31 2H31 3H31 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C6     3 C5   C1   H6  
CONECT      C2     3 C3   C1   N20 
CONECT      C1     3 C6   C2   H1  
CONECT      N20    3 C21  C2   C39 
CONECT      C39    4 N20  C40 1H39 2H39 
CONECT      C40    4 C39  C43 1H40 2H40 
CONECT      C43    4 C40  O46 1H43 2H43 
CONECT      O46    2 C43 HO46 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H14    1 C14 
CONECT     HN50    1 N50 
CONECT      H4     1 C4  
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     HO46    1 O46 
END
HET    T12             56
HETNAM     T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-
HETNAM   2 T12 BENZIMIDAZOL-5-YL PIVALATE
FORMUL      T12    C22 H24 N4 O6

RESIDUE   T16     67
CONECT     BR1     1 C1  
CONECT     BR2     1 C1  
CONECT      C1     4BR1  BR2   C2   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   B    N5   H4  
CONECT      B      3 C4   O1A  O1B 
CONECT      O1A    2 B   AHO1 
CONECT      O1B    2 B   BHO1 
CONECT      N5     3 C4   C6   HN5 
CONECT      O6     1 C6  
CONECT      C6     3 N5   O6   C7  
CONECT      C7     4 C6   C7A  N8   H7  
CONECT      C7A    4 C7   C7B 1H7A 2H7A 
CONECT      C7B    4 C7A  C7C 1H7B 2H7B 
CONECT      C7C    4 C7B  N8  1H7C 2H7C 
CONECT      N8     3 C7   C7C  C9  
CONECT      O9     1 C9  
CONECT      C9     3 N8   O9   C10 
CONECT      C10    4 C9   N12  C11  H10 
CONECT      N12    3 C10  C13  HN2 
CONECT      C11    4 C10  C21 1H11 2H11 
CONECT      C21    3 C11  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      O13    1 C13 
CONECT      C13    3 N12  O13  C14 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  O17  H17 
CONECT      O17    1 C17 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     AHO1    1 O1A 
CONECT     BHO1    1 O1B 
CONECT      HN5    1 N5  
CONECT      H7     1 C7  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT     1H7C    1 C7C 
CONECT     2H7C    1 C7C 
CONECT      H10    1 C10 
CONECT      HN2    1 N12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
END
HET    T16             67
HETNAM     T16 BOROLOG2
FORMUL      T16    C23 H32 N3 O6 B1 BR2

RESIDUE   T19     76
CONECT      C1     4 C3  1H1  2H1  3H1  
CONECT      C2     4 C3  1H2  2H2  3H2  
CONECT      C3     4 C1   C2   C4   H3  
CONECT      C4     4 C3   N5   B    H4  
CONECT      B      3 C4   O1B  O1A 
CONECT      O1A    2 B    HOA 
CONECT      O1B    2 B    HOB 
CONECT      N5     3 C4   C6   HN5 
CONECT      O6     1 C6  
CONECT      C6     3 N5   O6   C7  
CONECT      C7     3 C6   C7A  N8  
CONECT      C7A    3 C7   C7B  H7A 
CONECT      C7B    3 C7A  C7C  H7B 
CONECT      C7C    3 C7B  N8   H7C 
CONECT      N8     3 C7   C7C  C9  
CONECT      C9     3 N8   O9   C10 
CONECT      O9     1 C9  
CONECT      C10    4 C9   C11  N12  H10 
CONECT      C11    4 C10  C21  C31  H11 
CONECT      C21    3 C11  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 C11  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      N12    3 C10  C13  HN2 
CONECT      O13    1 C13 
CONECT      C13    3 N12  O13  O14 
CONECT      O14    2 C13  C15 
CONECT      C15    4 O14  C41 1H15 2H15 
CONECT      C41    3 C15  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 C41  C45  H46 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HOA    1 O1A 
CONECT      HOB    1 O1B 
CONECT      HN5    1 N5  
CONECT      H7A    1 C7A 
CONECT      H7B    1 C7B 
CONECT      H7C    1 C7C 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
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      HN2    1 N12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
END
HET    T19             76
HETNAM     T19 PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-
HETNAM   2 T19 DIPHENYLMETHYL)METHY-PRO-BOROVAL
FORMUL      T19    C32 H34 N3 O6 B1

RESIDUE   T1A     29
CONECT     AS      4 C1   C3   C5   C7  
CONECT      C1     4AS    C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
CONECT      C3     4AS    C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4AS    C6  1H5  2H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4AS    C8  1H7  2H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    T1A             29
HETNAM     T1A TETRAETHYLARSONIUM ION
FORMUL      T1A    C8 H20 AS1 1+

RESIDUE   T1D     35
CONECT      O      1 C   
CONECT      C      3 O    N    C1  
CONECT      N      3 C    S    H   
CONECT      S      4 N    O1   O2   N1  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1     3 S    C1   C2  
CONECT      C1     3 C    N1   H1  
CONECT      C2     3 N1   C3   C7  
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 C2   C6   O3  
CONECT      O3     2 C7   C8  
CONECT      C8     4 O3  1H8C 2H8C 3H8C 
CONECT      C9     3 C4   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      H      1 N   
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT      H10    1 C10 
CONECT      H14    1 C14 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
END
HET    T1D             35
HETNAM     T1D 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE
HETNAM   2 T1D 1,1-DIOXIDE
FORMUL      T1D    C15 H13 N2 O4 S1

RESIDUE   T1P     50
CONECT      O33    2 P    H33 
CONECT      P      4 O33  O31  O32  O27 
CONECT      O31    2 P    H31 
CONECT      O32    1 P   
CONECT      O27    2 P    C17 
CONECT      C17    4 O27  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  N5  1H15 2H15 
CONECT      N5     3 C15  C6   C9  
CONECT      C6     3 N5   O6   N7  
CONECT      O6     1 C6  
CONECT      C9     3 N5   C4   C8  
CONECT      C4     3 C9   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   C2   H3  
CONECT      C2     3 N3   O2   N1  
CONECT      O2     1 C2  
CONECT      C8     3 C9   N1   N7  
CONECT      N1     3 C2   C8   H1  
CONECT      N7     3 C6   C8   C10 
CONECT      C10    4 N7   C11 1H10 2H10 
CONECT      C11    4 C10  O19  C12  H11 
CONECT      O19    2 C11  H19 
CONECT      C12    4 C11  O21  C13  H12 
CONECT      O21    2 C12  H21 
CONECT      C13    4 C12  O23  C14  H13 
CONECT      O23    2 C13  H23 
CONECT      C14    4 C13  O26 1H14 2H14 
CONECT      O26    2 C14  H26 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H3     1 N3  
CONECT      H1     1 N1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H19    1 O19 
CONECT      H12    1 C12 
CONECT      H21    1 O21 
CONECT      H13    1 C13 
CONECT      H23    1 O23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H26    1 O26 
xxCONECT      H31    1 O31 
xxCONECT      H33    1 O33 
END
HET    T1P             50
HETNAM     T1P 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-
HETNAM   2 T1P TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-
HETNAM   3 T1P YL}PROPYL DIHYDROGEN PHOSPHATE
FORMUL      T1P    C13 H21 N4 O11 P1

RESIDUE   T23     42
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      N1     3 C6   C2   C1* 
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   H3   C4  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5A 2H5A 3H5A 
CONECT      C2*    4 H2*  O2*  C1*  C3* 
CONECT      O2*    2 C2*  C2M 
CONECT      C2M    4 O2* 1H2M 2H2M 3H2M 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  H3*  C3M 
CONECT      C3M    4 C3* 1H3M 2H3M 3H3M 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5A    1 C5M 
CONECT     2H5A    1 C5M 
CONECT     3H5A    1 C5M 
CONECT      H2*    1 C2* 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
END
HET    T23             42
HETNAM     T23 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-
HETNAM   2 T23 THYMINE-5'-PHOSPHATE
FORMUL      T23    C12 H19 N2 O8 P1

RESIDUE   T29     68
CONECT      N1A    2 C1   HN1 
CONECT      N1B    3 C1  1HN1 2HN1 
CONECT      C1     3 N1A  N1B  S2  
CONECT      S2     2 C1   C3  
CONECT      C3     4 S2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   B    N7   H6  
CONECT      B      3 C6   O1A  O1B 
CONECT      O1A    2 B   AHO1 
CONECT      O1B    2 B   BHO1 
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     3 N7   O8   C9  
CONECT      O8     1 C8  
CONECT      C9     4 C8   C9A  N10  H9  
CONECT      C9A    4 C9   C9B 1H9A 2H9A 
CONECT      C9B    4 C9A  C9C 1H9B 2H9B 
CONECT      C9C    4 C9B  N10 1H9C 2H9C 
CONECT      N10    3 C9   C9C  C11 
CONECT      C11    3 N10  O11  C12 
CONECT      O11    1 C11 
CONECT      C12    4 C11  C13  N14  H12 
CONECT      C13    4 C12  C21 1H13 2H13 
CONECT      C21    3 C13  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      N14    3 C12  C15  HN4 
CONECT      C15    3 N14  O15  C16 
CONECT      O15    1 C15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      HN1    1 N1A 
CONECT     1HN1    1 N1B 
CONECT     2HN1    1 N1B 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     AHO1    1 O1A 
CONECT     BHO1    1 O1B 
CONECT      HN7    1 N7  
CONECT      H9     1 C9  
CONECT     1H9A    1 C9A 
CONECT     2H9A    1 C9A 
CONECT     1H9B    1 C9B 
CONECT     2H9B    1 C9B 
CONECT     1H9C    1 C9C 
CONECT     2H9C    1 C9C 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      HN4    1 N14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    T29             68
HETNAM     T29 TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
FORMUL      T29    C22 H34 N5 O5 B1 S1

RESIDUE   T2M     25
CONECT      C1     4 N2  1H1  2H1  3H1  
CONECT      N2     3 C1   N3   C11 
CONECT      N3     3 N2   HN3  C4  
CONECT      C4     3 N3   O5   O6  
CONECT      O5     1 C4  
CONECT      O6     2 C4   C7  
CONECT      C7     4 O6   C8   C9   C10 
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    4 C7  1H10 2H10 3H10 
CONECT      C11    2 N2   N12 
CONECT      N12    1 C11 
CONECT      HN3    1 N3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    T2M             25
HETNAM     T2M TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
FORMUL      T2M    C7 H13 N3 O2

RESIDUE   T2P     50
CONECT      O33    2 H33  P   
CONECT      P      4 O33  O31  O32  O27 
CONECT      O31    2 P    H31 
CONECT      O32    1 P   
CONECT      O27    2 P    C17 
CONECT      C17    4 O27  C16 1H17 2H17 
CONECT      C16    4 C17 1H16 2H16  C15 
CONECT      C15    4 C16 1H15 2H15  N5  
CONECT      N5     3 C15  C6   C9  
CONECT      C6     3 N5   O6   N7  
CONECT      O6     1 C6  
CONECT      C9     3 N5   C4   C8  
CONECT      C4     3 C9   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   H3   C2  
CONECT      C2     3 N3   O2   N1  
CONECT      O2     1 C2  
CONECT      C8     3 C9   N1   N7  
CONECT      N1     3 C2   C8   H1  
CONECT      N7     3 C6   C8   C10 
CONECT      C10    4 N7  1H10 2H10  C11 
CONECT      C11    4 C10  H11  O19  C12 
CONECT      O19    2 C11  H19 
CONECT      C12    4 C11  H12  O21  C13 
CONECT      O21    2 C12  H21 
CONECT      C13    4 C12  H13  O23  C14 
CONECT      O23    2 C13  H23 
CONECT      C14    4 C13 1H14 2H14  O26 
CONECT      O26    2 C14  H26 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H3     1 N3  
CONECT      H1     1 N1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H19    1 O19 
CONECT      H12    1 C12 
CONECT      H21    1 O21 
CONECT      H13    1 C13 
CONECT      H23    1 O23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H26    1 O26 
xxCONECT      H31    1 O31 
CONECT      H33    1 O33 
END
HET    T2P             50
HETNAM     T2P 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-
HETNAM   2 T2P TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-
HETNAM   3 T2P YL}PROPYL DIHYDROGEN PHOSPHATE
FORMUL      T2P    C13 H21 N4 O11 P1

RESIDUE   T2S     36
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  S1P  S2P  O5* 
CONECT      S1P    1 P   
CONECT      S2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
xxCONECT     3HOP    1 O3P 
CONECT     2HOP    1 S2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    T2S             36
HETNAM     T2S THYMIDINE-5'-DITHIOPHOSPHORATE
FORMUL      T2S    C10 H15 N2 O6 P1 S2

RESIDUE   T2T     80
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      C4     3 C5   O4   N3  
CONECT      N3     3 C4   C2   HN3 
CONECT      C2     3 N3   N1   O2  
CONECT      N1     3 C2   C1*  C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C5     3 C4   C6   C5A 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4X 1H5* 2H5* 
CONECT      C4X    4 C5*  O4X  C3X  H4X 
CONECT      O4X    2 C4X  C1X 
CONECT      C1X    4 O4X  C2X  N1B  H1X 
CONECT      N1B    3 C1X  C6B  C2B 
CONECT      C6B    3 N1B  C5B  H6B 
CONECT      C2B    3 N1B  N3B  O2B 
CONECT      O2B    1 C2B 
CONECT      N3B    3 C2B  C4B  H3B 
CONECT      C4B    3 N3B  C5B  O4B 
CONECT      O4B    1 C4B 
CONECT      C5B    3 C6B  C4B  CAB 
CONECT      CAB    4 C5B 1HAB 2HAB 3HAB 
CONECT      C2X    4 C1X  C3X 1H2X 2H2X 
CONECT      C3X    4 C4X  C2X  CH2  H3X 
CONECT      CH2    4 C3X  CP  1HH2 2HH2 
CONECT      CP     4 CH2  H1P  C2P  CX  
CONECT      C2P    4 CP  1H2P 2H2P 3H2P 
CONECT      CX     3 CP   OX   N5X 
CONECT      OX     1 CX  
CONECT      N5X    3 CX   C5X  H5X 
CONECT      C5X    4 N5X  C4* 1H5X 2H5X 
CONECT      C4*    4 C5X  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   O4*  C2*  H1* 
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      C5A    4 C5  1H5A 2H5A 3H5A 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2*  CH3 
CONECT      CH3    4 O2* 1HH3 2HH3 3HH3 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H1P    1 CP  
CONECT     1H2P    1 C2P 
CONECT     2H2P    1 C2P 
CONECT     3H2P    1 C2P 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT      H3X    1 C3X 
CONECT     1H2X    1 C2X 
CONECT     2H2X    1 C2X 
CONECT      H1X    1 C1X 
CONECT      H4X    1 C4X 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H6B    1 C6B 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT      H3B    1 N3B 
CONECT      H5X    1 N5X 
CONECT     1H5X    1 C5X 
CONECT     2H5X    1 C5X 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     1HH3    1 CH3 
CONECT     2HH3    1 CH3 
CONECT     3HH3    1 CH3 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H6     1 C6  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT      HN3    1 N3  
xxCONECT     2HOP    1 O2P 
END
HET    T2T             80
HETNAM     T2T [(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-
HETNAM   2 T2T METHOXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-
HETNAM   3 T2T 1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-
HETNAM   4 T2T 3-OXOPROPYL]-5-(5-METHYL-2,4-DIOXO-3,4-
HETNAM   5 T2T DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL
HETNAM   6 T2T DIHYDROGEN PHOSPHATE
FORMUL      T2T    C25 H36 N5 O13 P1

RESIDUE   T3      35
CONECT      C1     3 C3   C11  C13 
CONECT      C2     3 C4   C12  O2  
CONECT      C3     3 C1   C5   HC3 
CONECT      C4     3 C2   C6   HC4 
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 HC10 
CONECT      C11    3 C1   C9  HC11 
CONECT      C12    3 C2   C10 HC12 
CONECT      C13    4 C1   C15 1C13 2C13 
CONECT      C15    4 C13  C17  N1  HC15 
CONECT      C17    3 C15  O3   O4  
CONECT      I1     1 C5  
CONECT      I2     1 C6  
CONECT      I3     1 C9  
CONECT      N1     3 C15 1HN1 2HN1 
CONECT      O1     2 C8   HO1 
CONECT      O2     2 C2   C7  
CONECT      O3     2 C17  HO3 
CONECT      O4     1 C17 
xxCONECT      HO3    1 O3  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     HC15    1 C15 
CONECT     1C13    1 C13 
CONECT     2C13    1 C13 
CONECT      HC3    1 C3  
CONECT     HC11    1 C11 
CONECT     HC12    1 C12 
CONECT     HC10    1 C10 
CONECT      HC4    1 C4  
CONECT      HO1    1 O1  
END
HET    T3              35
HETSYN     T3  T3; THYROID HORMONE; LIOTHYRONINE
HETNAM     T3  3,5,3'TRIIODOTHYRONINE
FORMUL      T3     C15 H12 N1 O4 I3

RESIDUE   T31     34
CONECT      O3P    1 P   
CONECT      P      4 O3P  S    O1P  O5* 
CONECT      S      2 P    HS  
CONECT      O1P    2 P    H1P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   H5  
CONECT      C6     3 N1   C5   H6  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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  
CONECT      H5     1 C5  
xxCONECT      H1P    1 O1P 
CONECT      HS     1 S   
END
HET    T31             34
HETNAM     T31 THYMIDINE 5'-MONOTHIOPHOSPHATE
FORMUL      T31    C9 H13 N2 O8 P1 S1

RESIDUE   T32     41
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* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  C*   H4* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  HA  
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   H3  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C5M  C6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      C*     4 C4*  C1*  CM*  H*  
CONECT      CM*    4 C*  1HM* 2HM* 3HM* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H*     1 C*  
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1HM*    1 CM* 
CONECT     2HM*    1 CM* 
CONECT     3HM*    1 CM* 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    T32             41
HETNAM     T32 6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T32    C12 H19 N2 O7 P1

RESIDUE   T33     35
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   I3  
CONECT      I3     1 C3  
CONECT      C4     3 C3   C5   O4  
CONECT      O4     2 C4   C1' 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     4 C7   C9   N8   H8  
CONECT      N8     3 C8  1HN8 2HN8 
CONECT      C9     3 C8   O9   O10 
CONECT      O9     1 C9  
CONECT      O10    2 C9   HO1 
CONECT      C1'    3 O4   C2'  C6' 
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  I3' 
CONECT      I3'    1 C3' 
CONECT      C4'    3 C3'  C5'  O4' 
CONECT      O4'    2 C4' 4HO' 
CONECT      C5'    3 C4'  C6'  H5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
xxCONECT      HO1    1 O10 
CONECT      H2'    1 C2' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     4HO'    1 O4' 
END
HET    T33             35
HETNAM     T33 3,3'-DEIODO-THYROXINE
FORMUL      T33    C15 H13 N1 O4 I2

RESIDUE   T36     35
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* 1H5* 2H5* 
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* 1H2* 2H2* 
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   H4  
CONECT      C5     3 C4   C5M  C6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H6     1 C6  
CONECT      H4     1 C4  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
END
HET    T36             35
HETNAM     T36 SPLIT LINKAGE THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T36    C10 H15 N2 O7 P1

RESIDUE   T37     37
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* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  N3*  H3* 
CONECT      N3*    3 C3* 1HN3 2HN3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5A  C6  
CONECT      C5A    4 C5  1H5A 2H5A 3H5A 
CONECT      C6     3 N1   C5   H6  
CONECT     1HN3    1 N3* 
CONECT     2HN3    1 N3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
xxCONECT      H3P    1 O3P 
xxCONECT      H2P    1 O2P 
END
HET    T37             37
HETNAM     T37 3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
FORMUL      T37    C10 H16 N4 O6 P1

RESIDUE   T38     47
CONECT      P      4 O1P  O3P  O2P  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* 1H5* 2H5* 
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     3 C2   C4   H3  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C5M  C6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      CA*    4 O2*  OC* 1HA* 2HA* 
CONECT      CB*    4 OC*  CD* 1HB* 2HB* 
CONECT      OC*    2 CA*  CB* 
CONECT      CD*    4 CB* 1HD* 2HD* 3HD* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    T38             47
HETNAM     T38 2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T38    C13 H21 N2 O10 P1

RESIDUE   T39     47
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* 1H5* 2H5* 
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     3 C2   C4   H3  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C5M  C6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT      CB*    4 CA*  OC* 1HB* 2HB* 
CONECT      OC*    2 CD*  CB* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    T39             47
HETNAM     T39 2'-O-METHOXYETHYLENE THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T39    C13 H21 N2 O10 P1

RESIDUE   T3A     32
CONECT      S1     4 C1   O1   O2   O3  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      O3     2 S1   HO3 
CONECT      C1     4 S1   C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   N1  1H3  2H3  
CONECT      N1     3 C3   C4   HN1 
CONECT      C4     4 N1   C5   C6   C7  
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C4  1H6  2H6   O6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 C4  1H7  2H7   O7  
CONECT      O7     2 C7   HO7 
CONECT      HO5    1 O5  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN1    1 N1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO3    1 O3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HO7    1 O7  
END
HET    T3A             32
HETNAM     T3A N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC
HETNAM   2 T3A ACID
FORMUL      T3A    C7 H17 N1 O6 S1

RESIDUE   T3O     41
CONECT      CAN    4 CAP  CAD 1HAN 2HAN 
CONECT      CAD    4 CAN  CAI  CAB  HAD 
CONECT      CAI    3 CAD  CAO  CAL 
CONECT      CAL    4 CAI 1HAL 2HAL 3HAL 
CONECT      CAO    3 CAI  CAM  HAO 
CONECT      CAM    4 CAO  CAP 1HAM 2HAM 
CONECT      CAP    4 CAN  CAM  CAK  HAP 
CONECT      CAK    4 CAP  CAF  CAQ  OAR 
CONECT      CAF    4 CAK 1HAF 2HAF 3HAF 
CONECT      CAQ    4 CAK 1HAQ 2HAQ 3HAQ 
CONECT      OAR    2 CAK  CAB 
CONECT      CAB    4 CAD  OAR  CAA  HAB 
CONECT      CAA    3 CAB  CAE  CAC 
CONECT      CAC    3 CAA  CAH  HAC 
CONECT      CAH    3 CAC  CAJ  HAH 
CONECT      CAJ    3 CAH  CAG  OAS 
CONECT      OAS    2 CAJ HOAS 
CONECT      CAG    3 CAJ  CAE  HAG 
CONECT      CAE    3 CAA  CAG  HAE 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT      HAD    1 CAD 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     3HAL    1 CAL 
CONECT      HAO    1 CAO 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HAP    1 CAP 
CONECT     1HAF    1 CAF 
CONECT     2HAF    1 CAF 
CONECT     3HAF    1 CAF 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     3HAQ    1 CAQ 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT      HAH    1 CAH 
CONECT     HOAS    1 OAS 
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
END
HET    T3O             41
HETNAM     T3O 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-
HETNAM   2 T3O 7-EN-2-YL]PHENOL
FORMUL      T3O    C17 H22 O2

RESIDUE   T3P     36
CONECT      P      4 O1P  O2P  O3P  O3* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 H5*  C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 P    C3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5M 
CONECT      C5M    4 C5  1H5  2H5  3H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H5*    1 O5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5     1 C5M 
CONECT     2H5     1 C5M 
CONECT     3H5     1 C5M 
CONECT      H6     1 C6  
END
HET    T3P             36
HETSYN     T3P ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE
HETNAM     T3P THYMIDINE-3'-PHOSPHATE
FORMUL      T3P    C10 H15 N2 O8 P1

RESIDUE   T41     40
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   O4   C5  
CONECT      C5     3 C4   C5M  C6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      C1*    4 N1   O4*  C2*  H1* 
CONECT      C2*    4 C1*  C3*  O2* 1H2* 
CONECT      O2*    2 C2*  C6* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O3*    2 C3*  HA  
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      C6*    4 O2* 1H1  2H1  3H1  
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT     1H1     1 C6* 
CONECT     2H1     1 C6* 
CONECT     3H1     1 C6* 
CONECT      HA     1 O3* 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    T41             40
HETNAM     T41 1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-
HETNAM   2 T41 MONOPHOSPHATE
FORMUL      T41    C11 H17 N2 O9 P1

RESIDUE   T42     81
CONECT      C1     4 O2  1H1  2H1  3H1  
CONECT      O2     2 C1   C2  
CONECT      C2     4 O2   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   N6   B    H5  
CONECT      B      3 C5   O1A  O1B 
CONECT      O1A    2 B    HOA 
CONECT      O1B    2 B    HOB 
CONECT      N6     3 C5   C7   HN6 
CONECT      C7     3 N6   C8   O7  
CONECT      O7     1 C7  
CONECT      C8     3 C7   C8A  N9  
CONECT      C8A    3 C8   C8B  HA8 
CONECT      C8B    3 C8A  C8C  HB8 
CONECT      C8C    3 C8B  N9   HC8 
CONECT      N9     3 C8   C8C  C10 
CONECT      C10    3 N9   C11  O10 
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 1H42 2H42 
CONECT      C43    4 C42  O44 1H43 2H43 
CONECT      O44    2 C43  C45 
CONECT      C45    4 O44  C46 1H45 2H45 
CONECT      C46    4 N41  C45 1H46 2H46 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      HOA    1 O1A 
CONECT      HOB    1 O1B 
CONECT      HN6    1 N6  
CONECT      HA8    1 C8A 
CONECT      HB8    1 C8B 
CONECT      HC8    1 C8C 
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     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
END
HET    T42             81
HETNAM     T42 MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
FORMUL      T42    C30 H39 N4 O7 B1

RESIDUE   T44     35
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   I3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   I5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     4 C7   C9   N8   H8  
CONECT      C9     3 C8   O9   O10 
CONECT      C1'    3 C2'  C6'  O4  
CONECT      C2'    3 C1'  C3'  H2' 
CONECT      C3'    3 C2'  C4'  I3' 
CONECT      C4'    3 C3'  C5'  O4' 
CONECT      C5'    3 C4'  C6'  I5' 
CONECT      C6'    3 C1'  C5'  H6' 
CONECT      N8     3 C8  1HN8 2HN8 
CONECT      O4     2 C4   C1' 
CONECT      O4'    2 C4' 'HO4 
CONECT      O9     1 C9  
CONECT      O10    2 C9   HO1 
CONECT      I3     1 C3  
CONECT      I3'    1 C3' 
CONECT      I5     1 C5  
CONECT      I5'    1 C5' 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H2'    1 C2' 
CONECT      H6'    1 C6' 
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT     'HO4    1 O4' 
xxCONECT      HO1    1 O10 
END
HET    T44             35
HETNAM     T44 3,5,3',5'-TETRAIODO-L-THYRONINE
FORMUL      T44    C15 H11 N1 O4 I4

RESIDUE   T48     39
CONECT      O3P    2 H3P  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* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  C    H4* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  HA  
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   H3  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C5M  C6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C      4 C4*  C1*  O    H   
CONECT      C6     3 N1   C5   H6  
CONECT      O      2 C    HB  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H      1 C   
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HB     1 O   
xxCONECT      H2P    1 O2P 
CONECT      H3P    1 O3P 
END
HET    T48             39
HETNAM     T48 6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T48    C11 H17 N2 O8 P1

RESIDUE   T49     36
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* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  S    H4* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  HA  
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 C2*  N1   S    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  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      S      2 C4*  C1* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
xxCONECT      H2P    1 O2P 
xxCONECT      H1P    1 O1P 
END
HET    T49             36
HETNAM     T49 S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
FORMUL      T49    C10 H15 N2 O7 P1 S1

RESIDUE   T4A     30
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4   I3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   I5  
CONECT      C6     3 C1   C5  1H6  
CONECT      C7     4 C1   C8  1H7  2H7  
CONECT      C8     3 C7   O8   O9  
CONECT      C1'    3 C6'  C2'  O4  
CONECT      C6'    3 C1'  C5' 1H6' 
CONECT      C5'    3 C6'  C4'  I5' 
CONECT      C4'    3 C5'  C3'  O4' 
CONECT      C3'    3 C4'  C2'  I3' 
CONECT      C2'    3 C1'  C3' 1H2' 
CONECT      I3     1 C3  
CONECT      I5     1 C5  
CONECT      I5'    1 C5' 
CONECT      I3'    1 C3' 
CONECT      O8     1 C8  
CONECT      O9     2 C8  1HO9 
CONECT      O4     2 C4   C1' 
CONECT      O4'    2 C4' OH4' 
CONECT     OH4'    1 O4' 
CONECT     1H2'    1 C2' 
CONECT     1H6'    1 C6' 
CONECT     1H2     1 C2  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1HO9    1 O9  
END
HET    T4A             30
HETNAM     T4A 3,3',5,5'-TETRAIODOTHYROACETIC ACID
FORMUL      T4A    C14 H8 O4 I4

RESIDUE   T4B     62
CONECT      C1     3 C5   H1   C   
CONECT      C2     3 C3   C14  C6  
CONECT      C3     3 C2   C11  H3  
CONECT      C7     3 C8   C6   H7  
CONECT      C8     3 C7   C    H8  
CONECT      C9     4 C10 1H9  2H9   O2  
CONECT      C10    3 C9   O    O1  
CONECT      C11    3 C3   O2   C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C2   C13  H14 
CONECT      C15    4 C21 1H15 2H15 3H15 
CONECT      C16    3 C19  C17  C30 
CONECT      C19    3 C16  C18  C20 
CONECT      C20    3 C19  N    C21 
CONECT      C21    4 C15  C20 1H21 2H21 
CONECT      C22    3 C17  H22  C28 
CONECT      C24    3 C25  H24  C23 
CONECT      C27    3 C18  C4   C23 
CONECT      C30    3 C16  C29  H30 
CONECT      C      3 C1   C8   H   
CONECT      C4     3 C27  H4   C26 
CONECT      C5     3 C1   C6   N   
CONECT      C6     3 C2   C7   C5  
CONECT      O      2 C10  HO  
CONECT      O1     1 C10 
CONECT      O2     2 C9   C11 
CONECT      C17    3 C16  C22  H17 
CONECT      N      3 C20  C5   N1  
CONECT      N1     2 N    C18 
CONECT      C18    3 C19  C27  N1  
CONECT      C23    3 C24  C27  H23 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C4   C25  H26 
CONECT      C28    3 C22  H28  C29 
CONECT      C29    3 C30  C28  H29 
xxCONECT      HO     1 O   
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H3     1 C3  
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H1     1 C1  
CONECT      H      1 C   
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H4     1 C4  
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H17    1 C17 
CONECT      H22    1 C22 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    T4B             62
HETNAM     T4B ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-
HETNAM   2 T4B BIPHENYLYL)OXY)ACETIC ACID
FORMUL      T4B    C31 H26 N2 O3

RESIDUE   T4P     50
CONECT      O33    2 P    H33 
CONECT      P      4 O33  O31  O32  O27 
CONECT      O31    2 P    H31 
CONECT      O32    1 P   
CONECT      O27    2 P    C17 
CONECT      C17    4 O27  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  N5  1H15 2H15 
CONECT      N5     3 C15  C6   C9  
CONECT      C6     3 N5   O6   N7  
CONECT      O6     1 C6  
CONECT      C9     3 N5   C4   C8  
CONECT      C4     3 C9   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   C2   H3  
CONECT      C2     3 N3   O2   N1  
CONECT      O2     1 C2  
CONECT      C8     3 C9   N1   N7  
CONECT      N1     3 C2   C8   H1  
CONECT      N7     3 C6   C8   C10 
CONECT      C10    4 N7   C11 1H10 2H10 
CONECT      C11    4 C10  O19  C12  H11 
CONECT      O19    2 C11  H19 
CONECT      C12    4 C11  O21  C13  H12 
CONECT      O21    2 C12  H21 
CONECT      C13    4 C12  O23  C14  H13 
CONECT      O23    2 C13  H23 
CONECT      C14    4 C13  O26 1H14 2H14 
CONECT      O26    2 C14  H26 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H3     1 N3  
CONECT      H1     1 N1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H19    1 O19 
CONECT      H12    1 C12 
CONECT      H21    1 O21 
CONECT      H13    1 C13 
CONECT      H23    1 O23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H26    1 O26 
xxCONECT      H31    1 O31 
xxCONECT      H33    1 O33 
END
HET    T4P             50
HETNAM     T4P 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-
HETNAM   2 T4P TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-
HETNAM   3 T4P YL}PROPYL DIHYDROGEN PHOSPHATE
FORMUL      T4P    C13 H21 N4 O11 P1

RESIDUE   T4S     36
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
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   C5  SE   
CONECT     SE      2 C4   HSE 
CONECT      C5     3 C6   C4   C5A 
CONECT      C5A    4 C5  1H5A 2H5A 3H5A 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H6     1 C6  
CONECT      HSE    1SE   
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
END
HET    T4S             36
HETNAM     T4S 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 T4S PENTOFURANOSYL)-4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)-
HETNAM   3 T4S ONE
FORMUL      T4S    C10 H15 N2 O7 P1 SE1

RESIDUE   T50     41
CONECT      N1     3 C2   C8   C10 
CONECT      C2     3 N1   N3   C17 
CONECT      N3     2 C2   C9  
CONECT      C4     3 C4A  C5   C9  
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 N3   C4   C8  
CONECT      C17    3 C2   C22  C18 
CONECT      C18    3 C17  C19  F1  
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C17  C21  F2  
CONECT      F1     1 C18 
CONECT      F2     1 C22 
CONECT      C10    4 N1   C11 1H10 2H10 
CONECT      C11    3 C10  C16  C12 
CONECT      C12    3 C11  C13  F3  
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C11  C15  F4  
CONECT      F3     1 C12 
CONECT      F4     1 C16 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
END
HET    T50             41
HETNAM     T50 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL
HETNAM   2 T50 -1H-BENZIMIDAZOLE
FORMUL      T50    C21 H14 N2 F4

RESIDUE   T5A     85
CONECT     BN1     3BC6  BC2  BC1* 
CONECT     BC6     3BN1  BC5   HB6 
CONECT     BC2     3BN1  BO2  BN3  
CONECT     BO2     1BC2  
CONECT     BN3     3BC2  BC4   HN3 
CONECT     BC4     3BN3  BO4  BC5  
CONECT     BO4     1BC4  
CONECT     BC5     3BC6  BC4  BC7  
CONECT     BC7     4BC5  1HB7 2HB7 3HB7 
CONECT     BC5*    4BC4* BO5* 1HB5 2HB5 
CONECT     BC4*    4BC5* BO4* BC3*  HB4 
CONECT     BO4*    2BC4* BC1* 
CONECT     BC1*    4BN1  BO4* BC2*  HB1 
CONECT     BC2*    4BC1* BC3* 1HB2 2HB2 
CONECT     BC3*    4BC4* BC2* BO3*  HB3 
CONECT     BO3*    2BC3* 3HB* 
CONECT      PA     4 O1A  O2A BO5*  O3A 
CONECT      O1A    2 PA  AHO1 
CONECT      O2A    1 PA  
CONECT     BO5*    2BC5*  PA  
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  BHO2 
CONECT      O3B    2 PB   PC  
CONECT      PC     4 O3B  O1C  O2C  O3C 
CONECT      O1C    1 PC  
CONECT      O2C    2 PC  CHO2 
CONECT      O3C    2 PC   PD  
CONECT      PD     4 O3C  O1D  O2D  O3D 
CONECT      O1D    2 PD  DHO1 
CONECT      O2D    1 PD  
CONECT      O3D    2 PD   PE  
CONECT      PE     4 O3D  O1E  O2E AO5* 
CONECT      O1E    2 PE  EHO1 
CONECT      O2E    1 PE  
CONECT     AO5*    2 PE  AC5* 
CONECT     AC5*    4AO5* AC4* 1HA5 2HA5 
CONECT     AC4*    4AC5* AO4* AC3*  HA4 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC1*    4AO4* AC2* AN9   HA1 
CONECT     AC2*    4AC1* AO2* AC3*  HC2 
CONECT     AO2*    2AC2*  HO2 
CONECT     AC3*    4AC4* AC2* AO3*  HC3 
CONECT     AO3*    2AC3*  HA3 
CONECT     AN9     3AC1* AC4  AC8  
CONECT     AC4     3AN9  AN3  AC5  
CONECT     AN3     2AC4  AC2  
CONECT     AC2     3AN3  AN1   HA2 
CONECT     AN1     2AC2  AC6  
CONECT     AC6     3AN1  AN6  AC5  
CONECT     AN6     3AC6  1HA6 2HA6 
CONECT     AC5     3AC4  AC6  AN7  
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN9  AN7   HA8 
CONECT      HB6    1BC6  
CONECT      HN3    1BN3  
CONECT     1HB7    1BC7  
CONECT     2HB7    1BC7  
CONECT     3HB7    1BC7  
CONECT     1HB5    1BC5* 
CONECT     2HB5    1BC5* 
CONECT      HB4    1BC4* 
CONECT      HB1    1BC1* 
CONECT     1HB2    1BC2* 
CONECT     2HB2    1BC2* 
CONECT      HB3    1BC3* 
CONECT     3HB*    1BO3* 
xxCONECT     AHO1    1 O1A 
xxCONECT     BHO2    1 O2B 
xxCONECT     CHO2    1 O2C 
xxCONECT     DHO1    1 O1D 
xxCONECT     EHO1    1 O1E 
CONECT     1HA5    1AC5* 
CONECT     2HA5    1AC5* 
CONECT      HA4    1AC4* 
CONECT      HA1    1AC1* 
CONECT      HC2    1AC2* 
CONECT      HO2    1AO2* 
CONECT      HC3    1AC3* 
CONECT      HA3    1AO3* 
CONECT      HA2    1AC2  
CONECT     1HA6    1AN6  
CONECT     2HA6    1AN6  
CONECT      HA8    1AC8  
END
HET    T5A             85
HETNAM     T5A P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE
FORMUL      T5A    C20 H30 N7 O23 P5

RESIDUE   T5P     50
CONECT      O33    2 P    H33 
CONECT      P      4 O33  O31  O32  O27 
CONECT      O31    2 P    H31 
CONECT      O32    1 P   
CONECT      O27    2 P    C17 
CONECT      C17    4 O27  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  N5  1H15 2H15 
CONECT      N5     3 C15  C6   C9  
CONECT      C6     3 N5   O6   N7  
CONECT      O6     1 C6  
CONECT      C9     3 N5   C4   C8  
CONECT      C4     3 C9   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   C2   H3  
CONECT      C2     3 N3   O2   N1  
CONECT      O2     1 C2  
CONECT      C8     3 C9   N1   N7  
CONECT      N1     3 C2   C8   H1  
CONECT      N7     3 C6   C8   C10 
CONECT      C10    4 N7   C11 1H10 2H10 
CONECT      C11    4 C10  O19  C12  H11 
CONECT      O19    2 C11  H19 
CONECT      C12    4 C11  O21  C13  H12 
CONECT      O21    2 C12  H21 
CONECT      C13    4 C12  O23  C14  H13 
CONECT      O23    2 C13  H23 
CONECT      C14    4 C13  O26 1H14 2H14 
CONECT      O26    2 C14  H26 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H3     1 N3  
CONECT      H1     1 N1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H19    1 O19 
CONECT      H12    1 C12 
CONECT      H21    1 O21 
CONECT      H13    1 C13 
CONECT      H23    1 O23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H26    1 O26 
xxCONECT      H31    1 O31 
xxCONECT      H33    1 O33 
END
HET    T5P             50
HETNAM     T5P 3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-
HETNAM   2 T5P TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-
HETNAM   3 T5P YL}PROPYL DIHYDROGEN PHOSPHATE
FORMUL      T5P    C13 H21 N4 O11 P1

RESIDUE   T66     50
CONECT      C8'    4 C7'  N1  1H8' 2H8' 
CONECT      C7'    3 C8'  N4'  O7' 
CONECT      O7'    1 C7' 
CONECT      C5'    4 N4'  C'  1H5'  CB  
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' 1H3' 2H3' 
CONECT      C2'    4 C3'  N1' 1H2' 2H2' 
CONECT      N1'    3 C2' 1H1' 2H1' 
CONECT      N1     3 C8'  C2   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1HM5 2HM5 3HM5 
CONECT      CB     4 C5'  CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HZ  2HZ  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 NZ  
CONECT     2HZ     1 NZ  
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      HXT    1 OXT 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
END
HET    T66             50
HETNAM     T66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE
FORMUL      T66    C15 H25 N5 O5

RESIDUE   T6A     54
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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  HN6 
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 O13A O13B 
CONECT     O13A    1 C13 
CONECT     O13B    2 C13  H13 
CONECT      C14    4 C12  C15  O14  H14 
CONECT      O14    2 C14  HO4 
CONECT      C15    4 C14 1H15 2H15 3H15 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      HN6    1 N6  
CONECT      HN1    1 N11 
CONECT      H12    1 C12 
CONECT      H13    1O13B 
CONECT      H14    1 C14 
CONECT      HO4    1 O14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    T6A             54
HETSYN     T6A N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-
HETSYN   2 T6A MONOPHOSPHATE
HETNAM     T6A N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]
HETNAM   2 T6A THREONINE-5'-MONOPHOSPHATE
FORMUL      T6A    C15 H21 N6 O11 P1

RESIDUE   T6P     50
CONECT      C1     4 C2   O1   O5   HC1 
CONECT      C2     4 C1   C3   O2   HC2 
CONECT      C3     4 C2   C4   O3   HC3 
CONECT      C4     4 C3   C5   O4   HC4 
CONECT      C5     4 C4   C6   O5   HC5 
CONECT      C6     4 C5   O6  1HC6 2HC6 
CONECT      O1     2 C1   C1P 
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      C1P    4 O1   C2P  O5P HC1P 
CONECT      C2P    4 C1P  C3P  O2P HC2P 
CONECT      C3P    4 C2P  C4P  O3P HC3P 
CONECT      C4P    4 C3P  C5P  O4P HC4P 
CONECT      C5P    4 C4P  C6P  O5P HC5P 
CONECT      C6P    4 C5P  O6P 1H6P 2H6P 
CONECT      O2P    2 C2P HO2P 
CONECT      O3P    2 C3P HO3P 
CONECT      O4P    2 C4P HO4P 
CONECT      O5P    2 C1P  C5P 
CONECT      O6P    2 C6P  P   
CONECT      P      4 O6P  O7P  O8P  O9P 
CONECT      O7P    2 P   7HOP 
CONECT      O8P    2 P   8HOP 
CONECT      O9P    1 P   
CONECT      HO6    1 O6  
CONECT     1HC6    1 C6  
CONECT     2HC6    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  
CONECT     HC1P    1 C1P 
CONECT     HC2P    1 C2P 
CONECT     HO2P    1 O2P 
CONECT     HC3P    1 C3P 
CONECT     HO3P    1 O3P 
CONECT     HC4P    1 C4P 
CONECT     HO4P    1 O4P 
CONECT     HC5P    1 C5P 
CONECT     1H6P    1 C6P 
CONECT     2H6P    1 C6P 
xxCONECT     7HOP    1 O7P 
xxCONECT     8HOP    1 O8P 
END
HET    T6P             50
HETNAM     T6P TREHALOSE-6-PHOSPHATE
FORMUL      T6P    C12 H23 O14 P1

RESIDUE   T76     68
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   O12 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6  CL68 
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C1   N8  1H7  2H7  
CONECT      N8     3 C7   C9   H8  
CONECT      C9     3 N8   C10  O11 
CONECT      C10    4 C9   C18  N21  H10 
CONECT      O11    1 C9  
CONECT      O12    2 C2   C43 
CONECT      C18    4 C10  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  N21 1H20 2H20 
CONECT      N21    3 C10  C20  C29 
CONECT      C29    3 N21  C30  O44 
CONECT      C30    4 C29  N31  C45  H30 
CONECT      N31    3 C30  C32  H31 
CONECT      C32    3 N31  O33  C34 
CONECT      O33    1 C32 
CONECT      C34    4 C32  C35 1H34 2H34 
CONECT      C35    4 C34  N38 1H35 2H35 
CONECT      N38    3 C35  C41  H38 
CONECT      C41    3 N38  O42  C43 
CONECT      O42    1 C41 
CONECT      C43    4 O12  C41 1H43 2H43 
CONECT      O44    1 C29 
CONECT      C45    4 C30  C47  C51  H45 
CONECT      C47    4 C45  C48 1H47 2H47 
CONECT      C48    4 C47  C49 1H48 2H48 
CONECT      C49    4 C48  C50 1H49 2H49 
CONECT      C50    4 C49  C51 1H50 2H50 
CONECT      C51    4 C45  C50 1H51 2H51 
CONECT     CL68    1 C5  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 N8  
CONECT      H10    1 C10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H30    1 C30 
CONECT      H45    1 C45 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H31    1 N31 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H38    1 N38 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
END
HET    T76             68
HETNAM     T76 (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-
HETNAM   2 T76 OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]
HETNAM   3 T76 BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,
HETNAM   4 T76 21AH)-TETRONE
FORMUL      T76    C25 H33 N4 O5 CL1

RESIDUE   T80     94
CONECT      C1     4 O2  1H1  2H1  3H1  
CONECT      O2     2 C1   C3  
CONECT      C3     4 O2   C4  1H3  2H3  
CONECT      C4     4 C3   O5  1H4  2H4  
CONECT      O5     2 C4   C6  
CONECT      C6     4 O5   C7  1H6  2H6  
CONECT      C7     4 C6   O8  1H7  2H7  
CONECT      O8     2 C7   C9  
CONECT      C9     4 O8   C10 1H9  2H9  
CONECT      C10    4 C9   O11 1H10 2H10 
CONECT      O11    2 C10  C12 
CONECT      C12    4 O11  C13 1H12 2H12 
CONECT      C13    4 C12  O14 1H13 2H13 
CONECT      O14    2 C13  C15 
CONECT      C15    4 O14  C16 1H15 2H15 
CONECT      C16    4 C15  O17 1H16 2H16 
CONECT      O17    2 C16  C18 
CONECT      C18    3 O17  O19  C20 
CONECT      O19    1 C18 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C34  C36 1H35 2H35 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
END
HET    T80             94
HETNAM     T80 METHYLPENTA(OXYETHYL) HEPTADECANOATE
FORMUL      T80    C29 H58 O7

RESIDUE   T87     70
CONECT      N1     2 C1   HN1 
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      C1     3 N1   N2   C2  
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   N   
CONECT      C6     3 C5   C7   HC6 
CONECT      C7     3 C2   C6   HC7 
CONECT      N      3 C5   C    HN  
CONECT      C      4 N    C8   H1C  H2C 
CONECT      N3     2 C8   C7A 
CONECT      C8     3 C    N3   N9  
CONECT      N9     3 C8   C3A  C14 
CONECT      C3A    3 N9   C7A  C10 
CONECT      C7A    3 N3   C3A  C13 
CONECT      C10    3 C3A  C11 CH10 
CONECT      C11    3 C10  C12 CH11 
CONECT      C12    3 C11  C13  C16 
CONECT      C13    3 C7A  C12 CH13 
CONECT      C14    4 N9  1H14 2H14 3H14 
CONECT      C9     4 C15  C16 1HC9 2HC9 
CONECT      C15    4 C9   C16 1H15 2H15 
CONECT      C16    5 C12  C9   C15  C17 CH16 
CONECT      C17    3 C16  N4   C18 
CONECT      N4     2 C17  OH  
CONECT      N5     2 C18  C22 
CONECT      C18    3 C17  N5   C19 
CONECT      C19    3 C18  C20 CH19 
CONECT      C20    3 C19  C21 CH20 
CONECT      C21    3 C20  C22 CH21 
CONECT      C22    2 N5   C21 
CONECT      OH     2 N4   C23 
CONECT      C23    4 OH   C24 1H23 2H23 
CONECT      C24    3 C23  O2   O3  
CONECT      O2     1 C24 
CONECT      O3     2 C24  C26 
CONECT      C25    4 C26 1H25 2H25 3H25 
CONECT      C26    4 O3   C25 1H26 2H26 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC7    1 C7  
CONECT      HC6    1 C6  
CONECT      HN     1 N   
CONECT      H1C    1 C   
CONECT      H2C    1 C   
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     CH10    1 C10 
CONECT     CH11    1 C11 
CONECT     CH16    1 C16 
CONECT     CH13    1 C13 
CONECT     CH21    1 C21 
CONECT     CH20    1 C20 
CONECT     CH19    1 C19 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    T87             70
HETNAM     T87 [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-
HETNAM   2 T87 1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-
HETNAM   3 T87 METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER
FORMUL      T87    C29 H31 N7 O3

RESIDUE   T98     36
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   O1   C16  C3  
CONECT      C3     3 C2   C8   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C3   C7   N1  
CONECT      N1     3 C8   C9   HN1 
CONECT      C9     3 N1   S1   O1  
CONECT      S1     1 C9  
CONECT      O1     2 C2   C9  
CONECT      C10    3 C5   C11  N2  
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  N2   C15 
CONECT      N2     3 C10  C13  C14 
CONECT      C14    4 N2  1H14 2H14 3H14 
CONECT      C15    2 C13  N3  
CONECT      N3     1 C15 
CONECT      C16    4 C2  1H16 2H16 3H16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HN1    1 N1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H4     1 C4  
END
HET    T98             36
HETSYN     T98 TANAPROGET
HETNAM     T98 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN
HETNAM   2 T98 -6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE
FORMUL      T98    C16 H15 N3 O1 S1

RESIDUE   TA1    113
CONECT      O01    2 C01 1H01 
CONECT      C01    4 O01  C02  C43  C45 
CONECT      C02    4 C01  O02  C10 1H02 
CONECT      O02    2 C02  C03 
CONECT      C03    3 O02  O03  C04 
CONECT      O03    1 C03 
CONECT      C04    3 C03  C05  C09 
CONECT      C05    3 C04  C06 1H05 
CONECT      C06    3 C05  C07 1H06 
CONECT      C07    3 C06  C08 1HC7 
CONECT      C08    3 C07  C09 1H08 
CONECT      C09    3 C04  C08 1H09 
CONECT      C10    4 C02  C11  C18 1H10 
CONECT      C11    4 C10  O04  C14  C15 
CONECT      O04    2 C11  C12 
CONECT      C12    3 O04  O05  C13 
CONECT      O05    1 C12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C11  O06 1H14 2H14 
CONECT      O06    2 C14  C15 
CONECT      C15    4 C11  O06  C16 1H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  O07  C18 1H17 
CONECT      O07    2 C17 1H07 
CONECT      C18    4 C10  C17  C19  C20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    3 C18  O08  C21 
CONECT      O08    1 C20 
CONECT      C21    4 C20  O09  C24 1H21 
CONECT      O09    2 C21  C22 
CONECT      C22    3 O09  O10  C23 
CONECT      O10    1 C22 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    3 C21  C25  C45 
CONECT      C25    3 C24  C26  C44 
CONECT      C26    4 C25  O11  C43 1H26 
CONECT      O11    2 C26  C27 
CONECT      C27    3 O11  O12  C28 
CONECT      O12    1 C27 
CONECT      C28    4 C27  O13  C29 1H28 
CONECT      O13    2 C28 1HO1 
CONECT      C29    4 C28  N01  C37 1H29 
CONECT      N01    3 C29  C30 1HN0 
CONECT      C30    3 N01  O14  C31 
CONECT      O14    1 C30 
CONECT      C31    3 C30  C32  C36 
CONECT      C32    3 C31  C33 1H32 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C34  C36 1H35 
CONECT      C36    3 C31  C35 1H36 
CONECT      C37    3 C29  C38  C42 
CONECT      C38    3 C37  C39 1H38 
CONECT      C39    3 C38  C40 1H39 
CONECT      C40    3 C39  C41 1H40 
CONECT      C41    3 C40  C42 1H41 
CONECT      C42    3 C37  C41 1H42 
CONECT      C43    4 C01  C26 1H43 2H43 
CONECT      C44    4 C25 1H44 2H44 3H44 
CONECT      C45    4 C01  C24  C46  C47 
CONECT      C46    4 C45 1H46 2H46 3H46 
CONECT      C47    4 C45 1H47 2H47 3H47 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
CONECT     1H36    1 C36 
CONECT     1H32    1 C32 
CONECT     1H33    1 C33 
CONECT     1HN0    1 N01 
CONECT     1H38    1 C38 
CONECT     1H39    1 C39 
CONECT     1H40    1 C40 
CONECT     1H41    1 C41 
CONECT     1H42    1 C42 
CONECT     1H29    1 C29 
CONECT     1H28    1 C28 
CONECT     1HO1    1 O13 
CONECT     1H26    1 C26 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H07    1 O07 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H10    1 C10 
CONECT     1H02    1 C02 
CONECT     1H09    1 C09 
CONECT     1H08    1 C08 
CONECT     1HC7    1 C07 
CONECT     1H06    1 C06 
CONECT     1H05    1 C05 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT     1H01    1 O01 
END
HET    TA1            113
HETNAM     TA1 TAXOL
FORMUL      TA1    C47 H51 N1 O14

RESIDUE   TA2     25
CONECT      OH1    2 COH HOH1 
CONECT      COH    4 OH1  C    CA   HOH 
CONECT      C      4 COH  O   1H   2H   
CONECT      O      2 C    HO  
CONECT      CA     4 COH  N    CG   HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CG     3 CA   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     HOH1    1 OH1 
CONECT      HOH    1 COH 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HO     1 O   
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    TA2             25
HETNAM     TA2 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL
FORMUL      TA2    C9 H13 N1 O2

RESIDUE   TA4     31
CONECT      O      1 C   
CONECT      C      3 O    CA   OXT 
CONECT      CA     4 C    CB   NT1  HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD2  CD1  HG  
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      NT1    3 CA   CT5  NT2 
CONECT      CT5    3 NT1  CT4  HT5 
CONECT      CT4    3 CT5  CT6  NT3 
CONECT      NT3    2 CT4  NT2 
CONECT      NT2    2 NT1  NT3 
CONECT      CT6    4 CT4  N   1HT6 2HT6 
CONECT      N      3 CT6  H    HN2 
CONECT      OXT    2 C    HXT 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT      HG     1 CG  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HT5    1 CT5 
CONECT     1HT6    1 CT6 
CONECT     2HT6    1 CT6 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HXT    1 OXT 
END
HET    TA4             31
HETNAM     TA4 (S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-
HETNAM   2 TA4 METHYLPENTANOIC ACID
FORMUL      TA4    C9 H16 N4 O2

RESIDUE   TA6     29
CONECT      O1     2 C1   H1  
CONECT      C1     4 O1   C2  1H1C 2H1C 
CONECT      C2     4 C1   O2   C3   O5  
CONECT      O2     2 C2   H2  
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   O5   C6   H5  
CONECT      O5     2 C2   C5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
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      H1     1 O1  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H2     1 O2  
CONECT      H3     1 C3  
CONECT      HA     1 O3  
CONECT      H4     1 C4  
CONECT      HB     1 O4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
END
HET    TA6             29
HETSYN     TA6 6-O-PHOSPHONO-BETA-L-TAGATOFURANOSE
HETNAM     TA6 TAGATOSE-6-PHOSPHATE
FORMUL      TA6    C6 H13 O9 P1

RESIDUE   TAA     58
CONECT      P1     4 O1   O2   O3   C1  
CONECT      O1     2 P1   C10 
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT      C1     4 P1   C2  1HC1 2HC1 
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   HC3 
CONECT      C7     3 C2   C6   HC7 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   N1  
CONECT      C6     3 C7   C5   HC6 
CONECT      N1     3 C5   C8   HN1 
CONECT      C8     3 N1   O4   C9  
CONECT      O4     1 C8  
CONECT      C9     4 C8   F1   F2   F3  
CONECT      F1     1 C9  
CONECT      F2     1 C9  
CONECT      F3     1 C9  
CONECT      C10    4 O1   C11  C15  H10 
CONECT      C11    4 C10  C12  N2   H11 
CONECT      C12    4 C11  O5  1H12 2H12 
CONECT      O5     2 C12  HO5 
CONECT      N2     3 C11  C13  HN2 
CONECT      C13    4 N2   O6   C14  H13 
CONECT      O6     2 C13  HO6 
CONECT      C14    4 C13 CL1  CL2   H14 
CONECT     CL1     1 C14 
CONECT     CL2     1 C14 
CONECT      C15    3 C10  C16  C20 
CONECT      C16    3 C15  C17  H16 
CONECT      C20    3 C15  C19  H20 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  N3  
CONECT      C19    3 C20  C18  H19 
CONECT      N3     3 C18  O7   O8  
CONECT      O7     1 N3  
CONECT      O8     1 N3  
xxCONECT      HO2    1 O2  
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      HN2    1 N2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      HN1    1 N1  
END
HET    TAA             58
HETNAM     TAA [4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC
HETNAM   2 TAA ACID MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-
HETNAM   3 TAA HYDROXY-1-(4-NITRO-PHENYL)-PROPYL] ESTER
FORMUL      TAA    C20 H21 N3 O8 CL2 F3 P1

RESIDUE   TAB     59
CONECT      C1'    3 C2'  C6'  N8' 
CONECT      C2'    3 C1'  C3' CL8  
CONECT      C3'    3 C2'  C4' 1H3' 
CONECT      C4'    3 C3'  C5' 1H4' 
CONECT      C5'    3 C4'  C6'  C9' 
CONECT      C6'    3 C1'  C5' 1H6' 
CONECT     CL8     1 C2' 
CONECT      N8'    2 C1'  N65 
CONECT      C9'    3 C5'  C10  C15 
CONECT      C10    3 C9'  C11  N17 
CONECT      C11    4 C10  C20 1H11 2H11 
CONECT      N17    2 C10  C14 
CONECT      C14    3 N17  N22  N15 
CONECT      N22    3 C14 1HN2 2HN2 
CONECT      N15    2 C14  C15 
CONECT      C15    3 C9'  N15  N20 
CONECT      N20    3 C15 1HN1 2HN1 
CONECT      N18    3 C19  C21  N65 
CONECT      C19    4 N18  C27 1H19 2H19 
CONECT      C20    4 C11 1H20 2H20 3H20 
CONECT      C21    4 N18  C22 1H21 2H21 
CONECT      C22    4 C21  O23 1H22 2H22 
CONECT      O23    2 C22  C24 
CONECT      C24    3 O23  C25  O26 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      O26    1 C24 
CONECT      C27    3 C19  C28  C29 
CONECT      C28    3 C27  C32 1H28 
CONECT      C29    3 C27  C30 1H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 C30  C32 1H31 
CONECT      C32    3 C28  C31 1H32 
CONECT      N65    2 N8'  N18 
CONECT     1H31    1 C31 
CONECT     1H30    1 C30 
CONECT     1H29    1 C29 
CONECT     1H32    1 C32 
CONECT     1H28    1 C28 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     1H6'    1 C6' 
CONECT     1HN1    1 N20 
CONECT     2HN1    1 N20 
CONECT     1HN2    1 N22 
CONECT     2HN2    1 N22 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    TAB             59
HETNAM     TAB ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID
HETNAM   2 TAB -5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER
FORMUL      TAB    C23 H26 N7 O2 CL1

RESIDUE   TAC     56
CONECT      C1     3 C2   C1C  O1  
CONECT      O1     1 C1  
CONECT      C2     3 C1   C3   C21 
CONECT      C21    3 C2   O21  N21 
CONECT      O21    1 C21 
CONECT      N21    3 C21 1HN2 2HN2 
CONECT      C3     3 C2   C4   O3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C41  N4   H4  
CONECT      N4     3 C4   C42  C43 
CONECT      C42    4 N4  1H42 2H42 3H42 
CONECT      C43    4 N4  1H43 2H43 3H43 
CONECT      C41    4 C4   C5   C1C  H41 
CONECT      C5     4 C41  C51 1H5  2H5  
CONECT      C51    4 C5   C6   C1B  H51 
CONECT      C6     4 C51  C61  C62  O6  
CONECT      C62    4 C6  1H62 2H62 3H62 
CONECT      O6     2 C6   HO6 
CONECT      C61    3 C6   C7   C1A 
CONECT      C7     3 C61  C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C1A  O10 
CONECT      O10    2 C10  HO1 
CONECT      C1A    3 C61  C10  C11 
CONECT      C11    3 C1A  C1B  O11 
CONECT      O11    1 C11 
CONECT      C1B    3 C51  C11  C12 
CONECT      C12    3 C1B  C1C  O12 
CONECT      O12    2 C12  HO2 
CONECT      C1C    4 C1   C41  C12  O1C 
CONECT      O1C    2 C1C  HOC 
CONECT     1HN2    1 N21 
CONECT     2HN2    1 N21 
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT      H41    1 C41 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H51    1 C51 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT      HO6    1 O6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      HO1    1 O10 
CONECT      HO2    1 O12 
CONECT      HOC    1 O1C 
END
HET    TAC             56
HETNAM     TAC TETRACYCLINE
FORMUL      TAC    C22 H24 N2 O8

RESIDUE   TAD     70
CONECT     AP      4AO1  AO2  AO5*  C3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      C3     4AP   NP   1H3  2H3  
CONECT     NP      4 C3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     2NP   2HON 
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NC2  NH1* 
CONECT     NC2     3NC1* NS1  NN3  
CONECT     NN3     2NC2  NC4  
CONECT     NC4     3NN3  NC5  NC6  
CONECT     NC5     3NC4  NS1  NH5  
CONECT     NS1     2NC2  NC5  
CONECT     NC6     3NC4  NO6  NN6  
CONECT     NO6     1NC6  
CONECT     NN6     3NC6  NH61 NH62 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     2HON    1NO2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH5     1NC5  
CONECT     NH61    1NN6  
CONECT     NH62    1NN6  
END
HET    TAD             70
HETNAM     TAD BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE
HETNAM   2 TAD DINUCLEOTIDE
FORMUL      TAD    C20 H27 N7 O13 P2 S1

RESIDUE   TAF     36
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O3P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      N1     3 C6   C2   C1* 
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   H3   C4  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      F2*    1 C2* 
CONECT      C2*    4 F2*  C1*  C3*  H2* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
xxCONECT     1HOP    1 O1P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H2*    1 C2* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
END
HET    TAF             36
HETNAM     TAF 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-
HETNAM   2 TAF PHOSPHATE
FORMUL      TAF    C10 H14 N2 O8 F1 P1

RESIDUE   TAL     36
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5'  H1   C6'  C4' 
CONECT      C6'    4 C5' 1H6' 2H6' 3H6' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C8   C4  
CONECT      C8     3 N9   H8   N7  
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   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   C7  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  H3  
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H4  
CONECT      H5'    1 O5' 
CONECT      H1     1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     3H6'    1 C6' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H2'    1 C2' 
CONECT      H3     1 O2' 
CONECT      H3'    1 C3' 
CONECT      H4     1 O3' 
END
HET    TAL             36
HETNAM     TAL 9-(6-DEOXY-ALPHA-L-TALOFURANOSYL)-6-METHYLPURINE
FORMUL      TAL    C12 H16 N4 O4

RESIDUE   TAM     28
CONECT      C      4 C1   C2   C3   N   
CONECT      C1     4 C    C4  1H1  2H1  
CONECT      C2     4 C    C5  1H2  2H2  
CONECT      C3     4 C    C6  1H3  2H3  
CONECT      C4     4 C1   O4  1H4  2H4  
CONECT      C5     4 C2   O5  1H5  2H5  
CONECT      C6     4 C3   O6  1H6  2H6  
CONECT      N      3 C   1HN  2HN  
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C5   HO5 
CONECT      O6     2 C6   HO6 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    TAM             28
HETNAM     TAM TRIS(HYDROXYETHYL)AMINOMETHANE
FORMUL      TAM    C7 H17 N1 O3

RESIDUE   TAO    124
CONECT      C53    41H53 2H53 3H53  O50 
CONECT      O50    2 C53  C48 
CONECT      C48    4 O50  H48  C42  C51 
CONECT      C42    4 C48 1H42 2H42  C36 
CONECT      C36    4 C42  H36  O43  O30 
CONECT      O43    2 C36  C49 
CONECT      C49    4 O43  H49  C52  C51 
CONECT      C52    4 C49 1H52 2H52 3H52 
CONECT      C51    4 C48  C49  H51  O54 
CONECT      O54    2 C51  C55 
CONECT      C55    3 O54  O57  C56 
CONECT      O57    1 C55 
CONECT      C56    4 C55 1H56 2H56 3H56 
CONECT      O30    2 C36  C26 
CONECT      C26    4 O30  H26  C31  C19 
CONECT      C31    4 C26  H31  C27  C37 
CONECT      C27    3 C31  O32  O23 
CONECT      O32    1 C27 
CONECT      O23    2 C27  C17 
CONECT      C17    4 O23  H17  C22  C12 
CONECT      C22    4 C17 1H22 2H22 3H22 
CONECT      C12    4 C17  H12  C16  C9  
CONECT      C16    4 C12 1H16 2H16 3H16 
CONECT      C9     4 C12  H9   O11  C4  
CONECT      O11    2 C9   C15 
CONECT      C15    3 O11  O21  C20 
CONECT      O21    1 C15 
CONECT      C20    4 C15 1H20 2H20 3H20 
CONECT      C4     4 C9   H4   C2   C8  
CONECT      C2     3 C4   O1   C3  
CONECT      O1     1 C2  
CONECT      C3     4 C2   O6   C5   C7  
CONECT      O6     2 C3   C5  
CONECT      C5     4 C3   O6  1H5  2H5  
CONECT      C7     4 C3  1H7  2H7   C10 
CONECT      C10    4 C7   H10  C13  C14 
CONECT      C13    4 C10 1H13 2H13 3H13 
CONECT      C14    4 C10  H14  O18  C19 
CONECT      O18    2 C14  C24 
CONECT      C24    4 O18  H24  O29  C28 
CONECT      O29    2 C24  C35 
CONECT      C35    4 O29  H35  C41  C40 
CONECT      C41    4 C35 1H41 2H41 3H41 
CONECT      C40    4 C35 1H40 2H40  C34 
CONECT      C34    4 C40  H34  N39  C28 
CONECT      N39    3 C34  C46  C47 
CONECT      C46    4 N39 1H46 2H46 3H46 
CONECT      C47    4 N39 1H47 2H47 3H47 
CONECT      C28    4 C24  C34  H28  O33 
CONECT      O33    2 C28  C38 
CONECT      C38    3 O33  O45  C44 
CONECT      O45    1 C38 
CONECT      C44    4 C38 1H44 2H44 3H44 
CONECT      C19    4 C26  C14  H19  C25 
CONECT      C25    4 C19 1H25 2H25 3H25 
CONECT      C8     4 C4  1H8  2H8  3H8  
CONECT      C37    4 C31 1H37 2H37 3H37 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT      H48    1 C48 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H36    1 C36 
CONECT      H49    1 C49 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT      H51    1 C51 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     3H56    1 C56 
CONECT      H26    1 C26 
CONECT      H31    1 C31 
CONECT      H17    1 C17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H9     1 C9  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H14    1 C14 
CONECT      H24    1 C24 
CONECT      H35    1 C35 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT      H34    1 C34 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT     3H47    1 C47 
CONECT      H28    1 C28 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      H19    1 C19 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    TAO            124
HETSYN     TAO (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-
HETSYN   2 TAO 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)
HETSYN   3 TAO OXY]-14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-
HETSYN   4 TAO BETA-D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-
HETSYN   5 TAO HEXAMETHYL-4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL
HETSYN   6 TAO ACETATE
HETNAM     TAO TROLEANDOMYCIN
FORMUL      TAO    C41 H67 N1 O15

RESIDUE   TAP     76
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AP2* 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NS7  NN7  
CONECT     NS7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  NH4  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
CONECT     AP2*    4AO2* AOP1 AOP2 AOP3 
CONECT     AOP1    1AP2* 
CONECT     AOP2    2AP2* 2HOP 
CONECT     AOP3    2AP2* 3HOP 
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH4     1NC4  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
xxCONECT     2HOP    1AOP2 
xxCONECT     3HOP    1AOP3 
END
HET    TAP             76
HETSYN     TAP TATP
HETNAM     TAP 7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
FORMUL      TAP    C21 H28 N7 O16 P3 S1

RESIDUE   TAQ     22
CONECT      C6     3 N4   C1   C5  
CONECT      N4     3 C6  1H4N 2H4N 
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  1H2N 2H2N 
CONECT      N1     2 C8   C7  
CONECT      C7     3 N1   C4   NAA 
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C6   C4   H5  
CONECT      NAA    3 C7  1HAA 2HAA 
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
END
HET    TAQ             22
HETNAM     TAQ 2,4,6-TRIAMINOQUINAZOLINE
FORMUL      TAQ    C8 H9 N5

RESIDUE   TAR     16
CONECT      O1     1 C1  
CONECT      O11    2 HO1  C1  
CONECT      C1     3 O1   O11  C2  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C3   O4   O41 
CONECT      O4     1 C4  
CONECT      O41    2 C4   HO4 
CONECT      HO1    1 O11 
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
xxCONECT      HO4    1 O41 
END
HET    TAR             16
HETNAM     TAR D(-)-TARTARIC ACID
FORMUL      TAR    C4 H6 O6

RESIDUE   TAS      7
CONECT     AS      3 O1   O2   O3  
CONECT      O1     2AS   1H1  
CONECT      O2     2AS   1H2  
CONECT      O3     2AS   1H3  
CONECT     1H1     1 O1  
CONECT     1H2     1 O2  
CONECT     1H3     1 O3  
END
HET    TAS              7
HETNAM     TAS TRIHYDROXYARSENITE(III)
FORMUL      TAS    H3 O3 AS1

RESIDUE   TAT     43
CONECT      PG     4 O1G  O2G  O3G  O3B 
CONECT      O1G    1 PG  
CONECT      O2G    1 PG  
CONECT      O3G    1 PG  
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3B    2 PG   PB  
CONECT      PA     4 S1A  O2A  O3A  O5* 
CONECT      S1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O3A    2 PB   PA  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H6N 2H6N 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H6N    1 N6  
CONECT     2H6N    1 N6  
CONECT      H2     1 C2  
END
HET    TAT             43
HETNAM     TAT ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE
FORMUL      TAT    C10 H12 N5 O12 P3 S1

RESIDUE   TAU     14
CONECT      C1     4 C2   N1  1H1C 2H1C 
CONECT      C2     4 C1   S   1H2C 2H2C 
CONECT      N1     3 C1  1H1N 2H1N 
CONECT      S      4 C2   O1   O2   O3  
CONECT      O1     1 S   
CONECT      O2     2 S    H2  
CONECT      O3     1 S   
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H1N    1 N1  
CONECT     2H1N    1 N1  
CONECT      H2     1 O2  
END
HET    TAU             14
HETNAM     TAU 2-AMINOETHANESULFONIC ACID
FORMUL      TAU    C2 H7 N1 O3 S1

RESIDUE   TAV     72
CONECT      C1     3 S18  C6   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C9   C4  
CONECT      C4     3 C3   C5   C10 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C9     3 C3   C14  H9  
CONECT      C10    3 C4   C13  H10 
CONECT      C13    3 C10  C14  H13 
CONECT      C14    3 C9   C13  H14 
CONECT      S18    4 C1   N20  O19  O54 
CONECT      O19    1 S18 
CONECT      N20    3 S18  C23  H20 
CONECT      C21    3 C26  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 N20  C22  C24 
CONECT      C24    3 C23  C29  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C21  C25  O51 
CONECT      C29    3 C24  N49  O50 
CONECT      S31    4 O51  O52  O53  C45 
CONECT      C32    3 C33  C37  H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C41  C35 
CONECT      C35    3 C34  C36  C42 
CONECT      C36    3 C35  C37  H36 
CONECT      C37    3 C32  C36  H37 
CONECT      C41    3 C34  C46  H41 
CONECT      C42    3 C35  C45  H42 
CONECT      C45    3 S31  C42  C46 
CONECT      C46    3 C41  C45  H46 
CONECT      N49    3 C29  C56  C57 
CONECT      O50    1 C29 
CONECT      O51    2 C26  S31 
CONECT      O52    1 S31 
CONECT      O53    1 S31 
CONECT      O54    1 S18 
CONECT      C56    4 N49 1H56 2H56 3H56 
CONECT      C57    4 N49  C67  C61  H57 
CONECT      C61    3 C57  O62  O63 
CONECT      O62    2 C61  H62 
CONECT      O63    1 C61 
CONECT      C64    3 C67  O65  O66 
CONECT      O65    2 C64  H65 
CONECT      O66    1 C64 
CONECT      C67    4 C57  C64 1H67 2H67 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     3H56    1 C56 
CONECT      H57    1 C57 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
xxCONECT      H65    1 O65 
xxCONECT      H62    1 O62 
CONECT      H25    1 C25 
CONECT      H46    1 C46 
CONECT      H41    1 C41 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H37    1 C37 
CONECT      H36    1 C36 
CONECT      H42    1 C42 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H20    1 N20 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H9     1 C9  
CONECT      H2     1 C2  
END
HET    TAV             72
HETSYN     TAV (S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5-
HETSYN   2 TAV (NAPHTHALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC
HETSYN   3 TAV ACID
HETNAM     TAV N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-
HETNAM   2 TAV NAPHTHYLSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID
FORMUL      TAV    C32 H26 N2 O10 S2

RESIDUE   TAX     58
CONECT      CA     41HA  2HA   CB   C14 
CONECT      CB     4 CA  1HB  2HB  3HB  
CONECT      OL     2 CA1  C1  
CONECT      CA1    4 OL  1HA1 2HA1  CB1 
CONECT      CB1    4 CA1 1HB1 2HB1  NI  
CONECT      C1     3 OL   C2   C6  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C5     3 H5   C6   C4  
CONECT      C6     3 C1   C5   H6  
CONECT      C4     3 C3   C5   C7  
CONECT      C7     3 C4   C8   C14 
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C8   C12  H13 
CONECT      C14    3 CA   C7   C15 
CONECT      C15    3 C14  C16  C20 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C18  H19  C20 
CONECT      C20    3 C15  C19  H20 
CONECT      NI     4 CB1  HI   C21  C22 
CONECT      C21    4 NI  1H21 2H21 3H21 
CONECT      C22    4 NI  1H22 2H22 3H22 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     3HB     1 CB  
CONECT     1HA1    1 CA1 
CONECT     2HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    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      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      HI     1 NI  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    TAX             58
HETSYN     TAX CIS FORM OF TAMOXIFEN
HETNAM     TAX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-
HETNAM   2 TAX DIMETHYLETHANAMINIUM
FORMUL      TAX    C26 H30 N1 O1 1+

RESIDUE   TAZ     32
CONECT      S1     4 C2   C5   O12  O13 
CONECT      C2     4 S1   C3   C20  C14 
CONECT      C3     4 C2   C9   N4   HC3 
CONECT      C5     4 S1   C6   N4  1HC5 
CONECT      C6     4 C5   C7  1HC6 2HC6 
CONECT      C7     3 C6   N4   O8  
CONECT      C9     3 C3   O10  O11 
CONECT      N4     3 C3   C5   C7  
CONECT      C20    4 C2  1H20 2H20 3H20 
CONECT      C14    4 C2   N15 1H14 2H14 
CONECT      C19    3 C18  N17 1H19 
CONECT      C18    3 C19  N15 1H18 
CONECT      N15    3 C14  C18  N16 
CONECT      N16    2 N15  N17 
CONECT      N17    2 C19  N16 
CONECT      O12    1 S1  
CONECT      O13    1 S1  
CONECT      O8     1 C7  
CONECT      O10    1 C9  
CONECT      O11    2 C9   H11 
xxCONECT      H11    1 O11 
CONECT      HC3    1 C3  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
END
HET    TAZ             32
HETNAM     TAZ TAZOBACTAM
FORMUL      TAZ    C10 H12 N4 O5 S1

RESIDUE   TB       1
CONECT     TB      0
END
HET    TB               1
HETNAM     TB  TERBIUM(III) ION
FORMUL      TB     TB1 3+

RESIDUE   TB1     30
CONECT      C2     3 C5   C1   H2  
CONECT      C5     3 C2   C8   H5  
CONECT      C8     3 C5   C6   H8  
CONECT      C6     3 C8   C3   H6  
CONECT      C3     3 C6   C1   H3  
CONECT      C1     3 C2   C3   C4  
CONECT      C4     4 C1   O2  1H4  2H4  
CONECT      O2     2 C4   C11 
CONECT      C11    4 O2   C9   C7   H11 
CONECT      C9     3 C11  O1   O5  
CONECT      O5     2 C9   HO5 
CONECT      O1     1 C9  
CONECT      C7     4 C11  N    C10  H7  
CONECT      C10    3 C7   O4   O3  
CONECT      O4     1 C10 
CONECT      O3     2 C10  HO3 
CONECT      N      3 C7  1HN  2HN  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H11    1 C11 
xxCONECT      HO5    1 O5  
CONECT      H7     1 C7  
xxCONECT      HO3    1 O3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    TB1             30
HETSYN     TB1 D,L-THREO-BENZYLOXYASPARTATE
HETNAM     TB1 (3S)-3-(BENZYLOXY)-L-ASPARTIC ACID
FORMUL      TB1    C11 H13 N1 O5

RESIDUE   TB9     41
CONECT      N1     3 C2   C1A  HN1 
CONECT      C1A    3 N1   C3A  C10 
CONECT      C2     3 N1   N3   S2  
CONECT      S2     1 C2  
CONECT      N3     3 C2   C4   C3A 
CONECT      C3A    3 C1A  N3   C7A 
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 C4   N6   C11  H5  
CONECT      N6     3 C5   C7   C12 
CONECT      C7     4 N6   C7A 1H7  2H7  
CONECT      C7A    3 C3A  C7   C8  
CONECT      C8     3 C7A  C9   H8  
CONECT     CL9     1 C9  
CONECT      C9     3 C8  CL9   C10 
CONECT      C10    3 C1A  C9   H10 
CONECT      C11    4 C5  1H11 2H11 3H11 
CONECT      C12    4 N6   C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    TB9             41
HETNAM     TB9 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-
HETNAM   2 TB9 TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TB9    C16 H20 N3 CL1 S1

RESIDUE   TBA     53
CONECT      N1     4 C11  C21  C31  C41 
CONECT      C11    4 N1   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C21    4 N1   C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C31    4 N1   C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C41    4 N1   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
END
HET    TBA             53
HETNAM     TBA TETRABUTYLAMMONIUM ION
FORMUL      TBA    C16 H36 N1 1+

RESIDUE   TBC     37
CONECT      C10    4 C9   C1A 1H10 2H10 
CONECT      C2A    3 C2B  C1   C12 
CONECT      C2B    3 C2A  C3A  C2C 
CONECT      C9     4 C10  C8   H9   O9  
CONECT      C11    3 C12  H11  C1B 
CONECT      C1     3 C2A  H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C3A 
CONECT      C3A    3 C2B  C3   C4  
CONECT      C4     3 C3A  H4   C5  
CONECT      C5     3 C4   H5   C5A 
CONECT      C5A    3 C5   C2C  C6  
CONECT      C2C    3 C2B  C5A  C1B 
CONECT      C12    3 C2A  C11  H12 
CONECT      C1B    3 C11  C2C  C1A 
CONECT      C6     3 C5A  H6   C6A 
CONECT      C6A    3 C6   C1A  C7  
CONECT      C1A    3 C10  C1B  C6A 
CONECT      C7     4 C6A 1H7  2H7   C8  
CONECT      C8     4 C9   C7  1H8  2H8  
CONECT      O9     2 C9   HO9 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT     2H7     1 C7  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      HO9    1 O9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    TBC             37
HETNAM     TBC (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE
FORMUL      TBC    C20 H16 O1

RESIDUE   TBD     44
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    2 PB  OH1B 
CONECT      O2B    2 PB  OH2B 
CONECT      O3B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  B1A  O2A  O5* 
CONECT      B1A    4 PA   H1B  H2B  H3B 
CONECT      O2A    2 PA  OH2A 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* CH4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  N1   C2* CH1* 
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  1HCA 2HCA 3HCA 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3* CH3* 
CONECT      O3*    2 C3* OH3* 
CONECT      HN3    1 N3  
CONECT     1HCA    1 C5A 
CONECT     2HCA    1 C5A 
CONECT     3HCA    1 C5A 
CONECT      HC6    1 C6  
CONECT     CH1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     OH3*    1 O3* 
CONECT     CH3*    1 C3* 
CONECT     CH4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     OH2A    1 O2A 
xxCONECT     OH2B    1 O2B 
xxCONECT     OH1B    1 O1B 
CONECT      H1B    1 B1A 
CONECT      H2B    1 B1A 
CONECT      H3B    1 B1A 
END
HET    TBD             44
HETNAM     TBD 2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER
HETNAM   2 TBD RP)
FORMUL      TBD    C10 H19 N2 O10 B1 P2 1-

RESIDUE   TBE     33
CONECT      S1     3 C2   O12  O13 
CONECT      O12    1 S1  
CONECT      O13    1 S1  
CONECT      C2     4 S1   C20  C14  C3  
CONECT      C3     4 C2   N4   C9   H3  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     3 N4   C6   H5  
CONECT      C20    4 C2  1H20 2H20 3H20 
CONECT      C14    4 C2   N15 1H14 2H14 
CONECT      N15    3 C14  C19  N16 
CONECT      N16    2 N15  N17 
CONECT      N17    2 N16  C18 
CONECT      C18    3 N17  C19  H18 
CONECT      C19    3 N15  C18  H19 
CONECT      C9     3 C3   O10  O11 
CONECT      O10    2 C9   H10 
CONECT      O11    1 C9  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   O8   H7  
CONECT      O8     1 C7  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H3     1 C3  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
xxCONECT      H10    1 O10 
END
HET    TBE             33
HETNAM     TBE TAZOBACTAM INTERMEDIATE
FORMUL      TBE    C10 H13 N4 O5 S1

RESIDUE   TBF     17
CONECT      C      3 H    O1   O   
CONECT      O1     1 C   
CONECT      O      2 C    C'  
CONECT      C'     4 O    C1   C2   C3  
CONECT      C1     4 C'  1H1  2H1  3H1  
CONECT      C2     4 C'  1H2  2H2  3H2  
CONECT      C3     4 C'  1H3  2H3  3H3  
CONECT      H      1 C   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    TBF             17
HETSYN     TBF TERTIARY BUTOXY CARBONYL
HETNAM     TBF TERT-BUTYL FORMATE
FORMUL      TBF    C5 H10 O2

RESIDUE   TBG     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG1  CG2  CG3 
CONECT      CG1    4 CB  1H1  2H1  3H1  
CONECT      CG2    4 CB  1H2  2H2  3H2  
CONECT      CG3    4 CB  1H3  2H3  3H3  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1H1     1 CG1 
CONECT     2H1     1 CG1 
CONECT     3H1     1 CG1 
CONECT     1H2     1 CG2 
CONECT     2H2     1 CG2 
CONECT     3H2     1 CG2 
CONECT     1H3     1 CG3 
CONECT     2H3     1 CG3 
CONECT     3H3     1 CG3 
xxCONECT      HXT    1 OXT 
END
HET    TBG             22
HETNAM     TBG T-BUTYL GLYCINE
FORMUL      TBG    C6 H13 N1 O2

RESIDUE   TBH     90
CONECT      O43    1 C27 
CONECT      C27    3 O43  O42  C6  
CONECT      O42    2 C27 1H42 
CONECT      C6     3 C27  C5   C1  
CONECT      C5     3 C6   C4  1H5  
CONECT      C1     3 C6   O9   C2  
CONECT      O9     2 C1   C23 
CONECT      C23    4 O9   C24 1H23 2H23 
CONECT      C24    3 C23  O25  O26 
CONECT      O25    1 C24 
CONECT      O26    2 C24 1H26 
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C5   C3   C7  
CONECT      C7     4 C4   C8  1H7  2H7  
CONECT      C8     4 C7   C11  N10 1H8  
CONECT      C11    4 C8   N13  O14 1H11 
CONECT      N13    3 C11  C15 1H13 
CONECT      C15    4 N13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      O14    2 C11 1H14 
CONECT      N10    3 C8   C12 1H10 
CONECT      C12    4 N10  O20  C21 1H12 
CONECT      O20    2 C12 1H20 
CONECT      C21    4 C12  N22  C28 1H21 
CONECT      N22    3 C21  C35 1H22 
CONECT      C35    4 N22  O36  O37 1H35 
CONECT      O36    2 C35 1H36 
CONECT      O37    2 C35  C38 
CONECT      C38    4 O37  C40  C39  C41 
CONECT      C40    4 C38 1H40 2H40 3H40 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C41    4 C38 1H41 2H41 3H41 
CONECT      C28    4 C21  C29 1H28 2H28 
CONECT      C29    3 C28  C30  C34 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 C30  C32 1H31 
CONECT      C32    3 C31  C33 1H32 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C29  C33 1H34 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H35    1 C35 
CONECT     1H36    1 O36 
CONECT     1H22    1 N22 
CONECT     1H21    1 C21 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H34    1 C34 
CONECT     1H33    1 C33 
CONECT     1H32    1 C32 
CONECT     1H31    1 C31 
CONECT     1H30    1 C30 
CONECT     1H20    1 O20 
CONECT     1H12    1 C12 
CONECT     1H10    1 N10 
CONECT     1H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H5     1 C5  
CONECT     1H42    1 O42 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H26    1 O26 
CONECT     1H11    1 C11 
CONECT     1H14    1 O14 
CONECT     1H13    1 N13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    TBH             90
HETSYN     TBH PNU177836
HETNAM     TBH 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY
HETNAM   2 TBH -3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)
HETNAM   3 TBH -2-CARBOXYMETHOXY-BENZOIC ACID
FORMUL      TBH    C31 H47 N3 O9

RESIDUE   TBI     32
CONECT      C18    3 N15  C19  H18 
CONECT      C19    3 C18  N17  H19 
CONECT      N17    2 C19  N16 
CONECT      N16    2 N17  N15 
CONECT      N15    3 C18  N16  C14 
CONECT      C14    4 N15  C2  1H14 2H14 
CONECT      C2     4 C14  C20  C3   S1  
CONECT      S1     3 C2   O12  O13 
CONECT      O12    1 S1  
CONECT      O13    1 S1  
CONECT      C20    4 C2  1H20 2H20 3H20 
CONECT      C3     4 C2   N4   C9   H3  
CONECT      C9     3 C3   O11  O10 
CONECT      O11    1 C9  
CONECT      O10    2 C9   H10 
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     3 N4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     2 C6   O8  
CONECT      O8     1 C7  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H3     1 C3  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
xxCONECT      H10    1 O10 
END
HET    TBI             32
HETNAM     TBI TAZOBACTAM TRANS-ENAMINE INTERMEDIATE
FORMUL      TBI    C10 H12 N4 O5 S1

RESIDUE   TBM     36
CONECT      N      3 CN   CA   CT  
CONECT      CT     4 N   1HCT 2HCT 3HCT 
CONECT      CN     4 N   1HCN 2HCN 3HCN 
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG2  OG1  HB  
CONECT      OG1    2 CB   HG1 
CONECT      CG2    4 CB   CD1  CD2  HG2 
CONECT      CD1    4 CG2 1HD1 2HD1 3HD1 
CONECT      CD2    4 CG2  CE  1HD2 2HD2 
CONECT      CE     3 CD2  CZ   HE  
CONECT      CZ     3 CE   CH   HZ  
CONECT      CH     4 CZ  1HH  2HH  3HH  
CONECT     1HCT    1 CT  
CONECT     2HCT    1 CT  
CONECT     3HCT    1 CT  
CONECT     1HCN    1 CN  
CONECT     2HCN    1 CN  
CONECT     3HCN    1 CN  
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      HB     1 CB  
CONECT      HG1    1 OG1 
CONECT      HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT      HE     1 CE  
CONECT      HZ     1 CZ  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
END
HET    TBM             36
HETNAM     TBM 4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
FORMUL      TBM    C11 H21 N1 O3

RESIDUE   TBN     33
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C8   C4  
CONECT      C8     3 N9   H8   C7  
CONECT      C7     3 C8   H7   C5  
CONECT      C5     3 C7   C6   C4  
CONECT      C6     3 C5   N1   N6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   H2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  H1  
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H3  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2'    1 C2' 
CONECT      H1     1 O2' 
CONECT      H3'    1 C3' 
CONECT      H3     1 O3' 
END
HET    TBN             33
HETSYN     TBN 7-DEAZAADENOSINE
HETNAM     TBN '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-
HETNAM   2 TBN HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      TBN    C11 H14 N4 O4

RESIDUE   TBO     41
CONECT      N1     3 C2   C1A  HN1 
CONECT      C1A    3 N1   C3A  C10 
CONECT      C2     3 N1   N3   S2  
CONECT      S2     1 C2  
CONECT      N3     3 C2   C4   C3A 
CONECT      C3A    3 C1A  N3   C7A 
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 C4   N6   C11  H5  
CONECT      N6     3 C5   C7   C12 
CONECT      C7     4 N6   C7A 1H7  2H7  
CONECT      C7A    3 C3A  C7   C8  
CONECT      C8     3 C7A  C9  CL8  
CONECT     CL8     1 C8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C1A  C9   H10 
CONECT      C11    4 C5  1H11 2H11 3H11 
CONECT      C12    4 N6   C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    TBO             41
HETSYN     TBO TBO 8; TIBO R86183
HETNAM     TBO 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-
HETNAM   2 TBO TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TBO    C16 H20 N3 CL1 S1

RESIDUE   TBP     13
CONECT      O1     2 C1   H1  
CONECT      C1     3 O1   C2   C6  
CONECT      C2     3 C1   C3  BR2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5  BR4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5  BR6  
CONECT     BR2     1 C2  
CONECT     BR4     1 C4  
CONECT     BR6     1 C6  
CONECT      H1     1 O1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
END
HET    TBP             13
HETNAM     TBP 2,4,6-TRIBROMOPHENOL
FORMUL      TBP    C6 H3 O1 BR3

RESIDUE   TBR     18
CONECT     TA1     8TA2  TA3  TA5  TA6  BR1  BR2  BR3  BR4  
CONECT     TA2    10TA1  TA3  TA4  TA6  BR1  BR5  BR9  BRC  BR6  BRA  
CONECT     TA3     6TA1  TA2  TA4  TA5  BR2  BR5  
CONECT     TA4     8TA2  TA3  TA5  TA6  BR7  BR8  BR9  BRA  
CONECT     TA5     8TA1  TA3  TA4  TA6  BR3  BR6  BR7  BRB  
CONECT     TA6     8TA1  TA2  TA4  TA5  BR4  BR8  BRB  BRC  
CONECT     BR1     2TA1  TA2  
CONECT     BR2     2TA1  TA3  
CONECT     BR3     2TA1  TA5  
CONECT     BR4     2TA1  TA6  
CONECT     BR5     2TA2  TA3  
CONECT     BR6     2TA2  TA5  
CONECT     BR7     2TA4  TA5  
CONECT     BR8     2TA4  TA6  
CONECT     BR9     2TA2  TA4  
CONECT     BRA     2TA2  TA4  
CONECT     BRB     2TA5  TA6  
CONECT     BRC     2TA2  TA6  
END
HET    TBR             18
HETNAM     TBR HEXATANTALUM DODECABROMIDE
FORMUL      TBR    BR12 TA6 2+

RESIDUE   TBS     14
CONECT      C1     3 C2   C4  BR11 
CONECT      C2     3 C1   C3  BR12 
CONECT      C3     3 C2   C7  BR13 
CONECT      C4     3 C1   C6  BR10 
CONECT      N5     3 C6   N9  1H5  
CONECT      C6     3 C4   N5   C7  
CONECT      C7     3 C3   C6   N8  
CONECT      N8     2 C7   N9  
CONECT      N9     2 N5   N8  
CONECT     BR10    1 C4  
CONECT     BR11    1 C1  
CONECT     BR12    1 C2  
CONECT     BR13    1 C3  
CONECT     1H5     1 N5  
END
HET    TBS             14
HETSYN     TBS TETRABROMO-2-BENZOTRIAZOLE
HETNAM     TBS 4,5,6,7-TETRABROMOBENZOTRIAZOLE
FORMUL      TBS    C6 H1 N3 BR4

RESIDUE   TBT     37
CONECT      C4C    41H4C  C9C  C4A 2H4C 
CONECT      C9C    4 C4C  H9C  O3   C8B 
CONECT      O3     2 C9C  H3  
CONECT      C8B    4 C9C  H8B  O2   C3B 
CONECT      O2     2 C8B  HO2 
CONECT      C3B    4 C8B  H3B  O1   C3A 
CONECT      O1     2 C3B  H1  
CONECT      C3A    3 C3B  C4A  C10 
CONECT      C2A    3 H2A  C1A  C5B 
CONECT      C4A    3 C4C  C3A  C5A 
CONECT      C1A    3 C2A  H1A  C11 
CONECT      C5A    3 C4A  H5A  C4B 
CONECT      C4B    3 C5A  C9B  C11 
CONECT      C6A    3 H6A  C7A  C5B 
CONECT      C7A    3 C6A  H7A  C8A 
CONECT      C8A    3 C7A  H8A  C9A 
CONECT      C5B    3 C2A  C6A  C9B 
CONECT      C9B    3 C4B  C5B  C9A 
CONECT      C11    3 C1A  C4B  C10 
CONECT      C9A    3 C8A  C9B  H9A 
CONECT      C10    3 C3A  C11  H10 
CONECT     1H4C    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 
CONECT     2H4C    1 C4C 
END
HET    TBT             37
HETNAM     TBT 8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL
FORMUL      TBT    C18 H16 O3

RESIDUE   TBU     15
CONECT      O      2 HO   C   
CONECT      C      4 O    C1   C2   C3  
CONECT      C1     4 C   1H1  2H1  3H1  
CONECT      C2     4 C   1H2  2H2  3H2  
CONECT      C3     4 C   1H3  2H3  3H3  
CONECT      HO     1 O   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    TBU             15
HETSYN     TBU 2-METHYL-2-PROPANOL
HETNAM     TBU TERTIARY-BUTYL ALCOHOL
FORMUL      TBU    C4 H10 O1

RESIDUE   TBZ     70
CONECT      N1     4 C1  1HN1 2HN1 3HN1 
CONECT      C1     4 N1   C2   C4   H1  
CONECT      C2     4 C1   N2  1H2  2H2  
CONECT      N2     3 C2   C3   C5  
CONECT      C3     4 N2   C4  1H3  2H3  
CONECT      C4     4 C1   C3  1H4  2H4  
CONECT      C5     3 N2   C6   C10 
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   N3  
CONECT      C8     3 C7   C9   N4  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C5   C9   H10 
CONECT      N3     3 C7   C11  HN3 
CONECT      C11    3 N3   C12  N4  
CONECT      N4     2 C8   C11 
CONECT      C12    3 C11  C13  C17 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  N5  
CONECT      C15    3 C14  C16  N6  
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C12  C16  H17 
CONECT      N5     3 C14  C18  HN5 
CONECT      C18    3 N5   C19  N6  
CONECT      N6     2 C15  C18 
CONECT      C19    3 C18  C20  C24 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  N7  
CONECT      C22    3 C21  C23  N8  
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C19  C23  H24 
CONECT      N7     3 C21  C25  HN7 
CONECT      C25    3 N7   C26  N8  
CONECT      N8     2 C22  C25 
CONECT      C26    3 C25  C27  C31 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  O1  
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C26  C30  H31 
CONECT      O1     2 C29  C32 
CONECT      C32    4 O1  1H32 2H32 3H32 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     3HN1    1 N1  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      HN3    1 N3  
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      HN5    1 N5  
CONECT      H20    1 C20 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      HN7    1 N7  
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
END
HET    TBZ             70
HETSYN     TBZ TRIBIZ; TRIS(BENZIMIDAZOLE) DERIVATIVE
HETNAM     TBZ 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',
HETNAM   2 TBZ 2',5''-TRI-BENZIMIDAZOLE
FORMUL      TBZ    C32 H29 N8 O1 1+

RESIDUE   TC1     43
CONECT      P      4 O5*  OP1  OP2  O3P 
CONECT      OP1    1 P   
CONECT      OP2    2 P    HP2 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      C3*    4 C4*  O3*  H3*  C2* 
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C1*    4 C2*  H1*  O4*  N1  
CONECT      O4*    2 C4*  C1* 
CONECT      N1     3 C1*  C14  C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N5   C13 
CONECT      C6     3 C11  N5   C7  
CONECT      C14    3 N1  4H1   C13 
CONECT      C13    3 C4   C14  S12 
CONECT      N5     3 C4   C6  5H   
CONECT      C11    3 C6   S12  C10 
CONECT      S12    2 C13  C11 
CONECT      C7     3 C6  7H    C8  
CONECT      C8     3 C7  8H    C9  
CONECT      C9     3 C8  9H    C10 
CONECT      C10    3 C11  C9  0H1  
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      HP2    1 OP2 
xxCONECT     3HOP    1 O3P 
CONECT     4H1     1 C14 
CONECT     5H      1 N5  
CONECT     7H      1 C7  
CONECT     8H      1 C8  
CONECT     9H      1 C9  
CONECT     0H1     1 C10 
END
HET    TC1             43
HETNAM     TC1 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-
HETNAM   2 TC1 DIAZA-PHENOTHIAZINE
FORMUL      TC1    C15 H16 N3 O7 P1 S1

RESIDUE   TC4     60
CONECT      C1     4 C2   P1  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C5     4 C6   O2  1H5  2H5  
CONECT      C6     4 C5   C12  O3   H6  
CONECT      C7     3 O3   O4   N1  
CONECT      C8     4 C9   N1  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C6   O5  1H12 2H12 
CONECT      C13    3 O5   O6   N2  
CONECT      C14    4 C15  N2  1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      N1     3 C7   C8   H1  
CONECT      N2     3 C13  C14  H2  
CONECT      O1     1 P1  
CONECT      O2     2 C5   P1  
CONECT      O3     2 C6   C7  
CONECT      O4     1 C7  
CONECT      O5     2 C12  C13 
CONECT      O6     1 C13 
CONECT      P1     3 C1   O1   O2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      H1     1 N1  
CONECT      H2     1 N2  
END
HET    TC4             60
HETNAM     TC4 BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL
HETNAM   2 TC4 ESTER GROUP
FORMUL      TC4    C17 H34 N2 O6 P1

RESIDUE   TCA     19
CONECT      C1     3 O    C2   OXT 
CONECT      O      1 C1  
CONECT      OXT    2 C1   HXT 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C31  H3  
CONECT      C31    3 C3   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      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      HXT    1 OXT 
END
HET    TCA             19
HETNAM     TCA PHENYLETHYLENECARBOXYLIC ACID
FORMUL      TCA    C9 H8 O2

RESIDUE   TCB     45
CONECT      C1     4 C2   S4'  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  1H6  2H6  
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      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'  S4'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O1'    2 C1' 'HO1 
CONECT      O2'    2 C2' 'HO2 
CONECT      O3'    2 C3' 'HO3 
CONECT      S4'    2 C1   C4' 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO1    1 O1' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO6    1 O6' 
END
HET    TCB             45
HETNAM     TCB THIOCELLOBIOSE
FORMUL      TCB    C12 H22 O10 S1

RESIDUE   TCC     25
CONECT      C12    3 C11  C7  CH12 
CONECT      C11    3 C12 CL2   C10 
CONECT     CL2     1 C11 
CONECT      C10    3 C11  C9  CH10 
CONECT      C9     3 C10 CL1   C8  
CONECT     CL1     1 C9  
CONECT      C8     3 C9   N1   C7  
CONECT      N1     3 C8   C4   HN1 
CONECT      C4     3 N1   C5   C3  
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C5   C1   HC6 
CONECT      C1     3 C6   C2   HC1 
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C4   C2   O1  
CONECT      O1     2 C3   HO1 
CONECT      C7     3 C12  C8   HC7 
CONECT     CH12    1 C12 
CONECT     CH10    1 C10 
CONECT      HN1    1 N1  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HO1    1 O1  
CONECT      HC7    1 C7  
END
HET    TCC             25
HETNAM     TCC 2-(2,4-DICHLORO-PHENYLAMINO)-PHENOL
FORMUL      TCC    C12 H9 N1 O1 CL2

RESIDUE   TCD     32
CONECT      C1     3 O21  C6   C2  
CONECT      O21    2 C1   C22 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O31 
CONECT      O31    2 C4   C32 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C22    3 O21  C27  N23 
CONECT      N23    2 C22  C24 
CONECT      C24    3 N23  C25  H24 
CONECT      C25    3 C24 CL25  C26 
CONECT     CL25    1 C25 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C22  C26 CL27 
CONECT     CL27    1 C27 
CONECT      C32    3 O31  C37  N33 
CONECT      N33    2 C32  C34 
CONECT      C34    3 N33  C35  H34 
CONECT      C35    3 C34  C36 CL35 
CONECT     CL35    1 C35 
CONECT      C36    3 C35  C37  H36 
CONECT      C37    3 C32  C36 CL37 
CONECT     CL37    1 C37 
CONECT      H26    1 C26 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H36    1 C36 
CONECT      H34    1 C34 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H24    1 C24 
END
HET    TCD             32
HETNAM     TCD 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]
HETNAM   2 TCD PHENOXY}PYRIDINE
FORMUL      TCD    C16 H8 N2 O2 CL4

RESIDUE   TCH     80
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
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 1H11 2H11 
CONECT      C12    4 C11  O12  C13  H12 
CONECT      O12    2 C12  HO2 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C17  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    3 C23  N24  O24 
CONECT      N24    3 C24  C25  HN4 
CONECT      O24    1 C24 
CONECT      C25    4 N24  C26 1H25 2H25 
CONECT      C26    4 C25  S26 1H26 2H26 
CONECT      S26    4 C26  O1S  O2S  O3S 
CONECT      O1S    1 S26 
CONECT      O2S    1 S26 
CONECT      O3S    2 S26  HOS 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H12    1 C12 
CONECT      HO2    1 O12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      HN4    1 N24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      HOS    1 O3S 
END
HET    TCH             80
HETNAM     TCH TAUROCHOLIC ACID
FORMUL      TCH    C26 H45 N1 O7 S1

RESIDUE   TCK     42
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   C3   C4  
CONECT      C3     3 C2   C5   H3  
CONECT      C4     3 C2   C6   H4  
CONECT      C5     3 C3   C7   H5  
CONECT      C6     3 C4   C7   H6  
CONECT      C7     3 C5   C6   S   
CONECT      S      4 C7   N    OS1  OS2 
CONECT      OS1    1 S   
CONECT      OS2    1 S   
CONECT      N      3 S    CA   HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    C8  
CONECT      O      1 C   
CONECT      C8     4 C   1H8  2H8  3H8  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE  1HNZ 2HNZ 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HNZ    1 NZ  
CONECT     2HNZ    1 NZ  
END
HET    TCK             42
HETNAM     TCK N-TOSYL-L-LYSINYL METHYL KETONE
FORMUL      TCK    C14 H22 N2 O3 S1

RESIDUE   TCL     24
CONECT      C1     3 C2   C6  1H1  
CONECT      C2     3 C1   C3  CL14 
CONECT      C6     3 C1   C5   O17 
CONECT      C5     3 C6   C4   O7  
CONECT      C4     3 C5   C3  1H4  
CONECT      C3     3 C2   C4  1H3  
CONECT      C11    3 C10  C12 CL15 
CONECT      C10    3 C11  C9  1H10 
CONECT      C9     3 C10  C8  CL16 
CONECT      C8     3 C9   C13  O7  
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C8   C12 1H13 
CONECT      O7     2 C5   C8  
CONECT     CL14    1 C2  
CONECT     CL15    1 C11 
CONECT     CL16    1 C9  
CONECT      O17    2 C6  1H17 
CONECT     1H1     1 C1  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H10    1 C10 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H17    1 O17 
END
HET    TCL             24
HETNAM     TCL TRICLOSAN
FORMUL      TCL    C12 H7 O2 CL3

RESIDUE   TCM     27
CONECT      C1     4 C2   C6   C7   C10 
CONECT      C2     3 C1   C3   S2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C7   H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C7     4 C1   C4   C8   C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    4 C1  1H10 2H10 3H10 
CONECT      S2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    TCM             27
HETNAM     TCM THIOCAMPHOR
FORMUL      TCM    C10 H16 S1

RESIDUE   TCN      9
CONECT     NI      4 C1   C2   C3   C4  
CONECT      C1     2NI    N1  
CONECT      N1     1 C1  
CONECT      C2     2NI    N2  
CONECT      N2     1 C2  
CONECT      C3     2NI    N3  
CONECT      N3     1 C3  
CONECT      C4     2NI    N4  
CONECT      N4     1 C4  
END
HET    TCN              9
HETNAM     TCN TETRACYANONICKELATE ION
FORMUL      TCN    C4 N4 NI1 2-

RESIDUE   TCO     40
CONECT      N      3 HN   C1   CA  
CONECT      CA     4 N    HA   C    CB  
CONECT      C      3 CA   HC   O   
CONECT      O      1 C   
CONECT      CG2    4 CD2  CB  1HG2 2HG2 
CONECT      CD2    4 CG2  CE  1HD2 2HD2 
CONECT      CE     4 CD2  CD1 1HE  2HE  
CONECT      CD1    4 CE   CG1 1HD1 2HD1 
CONECT      CG1    4 CD1  CB  1HG1 2HG1 
CONECT      CB     4 CA   CG2  CG1  HB  
CONECT      C1     3 N    O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      C3     4 O2   C4   C6   C5  
CONECT      C6     4 C3  1H6  2H6  3H6  
CONECT      C5     4 C3  1H5  2H5  3H5  
CONECT      HN     1 N   
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      HA     1 CA  
CONECT      HC     1 C   
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
END
HET    TCO             40
HETNAM     TCO TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
FORMUL      TCO    C13 H23 N1 O3

RESIDUE   TCP     34
CONECT      CP     4 O5* 1HP  2HP  3HP  
CONECT      O5*    2 CP   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT     1HP     1 CP  
CONECT     2HP     1 CP  
CONECT     3HP     1 CP  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
END
HET    TCP             34
HETNAM     TCP 5'-METHYLTHYMIDINE
FORMUL      TCP    C11 H16 N2 O5

RESIDUE   TCQ     42
CONECT      N1     3 C1   HN1  HN2 
CONECT      C1     4 N1   C2   C3   HA  
CONECT      C2     3 C1   O1   OXT 
CONECT      O1     1 C2  
CONECT      C3     4 C1   C4   HB1  HB2 
CONECT      C4     3 C3   C5   C18 
CONECT      C5     3 C4   O3   C6  
CONECT      O3     1 C5  
CONECT      C6     3 C5   C7   HQ3 
CONECT      C7     3 C6   O4   C8  
CONECT      O4     2 C7   H4  
CONECT      C8     3 C7   C18  N2  
CONECT      N2     3 C8   C9   HQ5 
CONECT      C9     4 N2   C10  C11  HA1 
CONECT      C10    4 C9   C11 1HT2 2HT2 
CONECT      C11    4 C9   C10  C12  HA3 
CONECT      C12    3 C11  C13  C17 
CONECT      C13    3 C12  C14  HT5 
CONECT      C14    3 C13  C15  HT6 
CONECT      C15    3 C14  C16  HT7 
CONECT      C16    3 C15  C17  HT8 
CONECT      C17    3 C12  C16  HT9 
CONECT      C18    3 C4   C8   HQ6 
CONECT      OXT    1 C2  
CONECT      HN1    1 N1  
CONECT      HN2    1 N1  
CONECT      HA     1 C1  
CONECT      HB1    1 C3  
CONECT      HB2    1 C3  
CONECT      HQ3    1 C6  
CONECT      HQ6    1 C18 
CONECT      HQ5    1 N2  
CONECT      HA1    1 C9  
CONECT     1HT2    1 C10 
CONECT     2HT2    1 C10 
CONECT      HA3    1 C11 
CONECT      HT5    1 C13 
CONECT      HT6    1 C14 
CONECT      HT7    1 C15 
CONECT      HT8    1 C16 
CONECT      HT9    1 C17 
CONECT      H4     1 O4  
END
HET    TCQ             42
HETNAM     TCQ 3-((3E)-4-(HYDROXYMETHYL)-6-OXO-3-{[(1S,2R)-2-
HETNAM   2 TCQ PHENYLCYCLOPROPYL]IMINO}CYCLOHEXA-1,4-DIEN-1-YL)ALANINE
FORMUL      TCQ    C18 H18 N2 O4

RESIDUE   TCR     28
CONECT      N      3 CA   C9   HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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  C9  
CONECT      NE1    3 CE2  CD1  HNE 
CONECT      CZ2    3 CE2  CH2  HZ2 
CONECT      CZ3    3 CE3  CH2  HZ3 
CONECT      CH2    3 CZ2  CZ3  HH2 
CONECT      C9     4 N    CD1 1H9  2H9  
CONECT      C      3 CA   O2   O1  
CONECT      O2     2 C    HO2 
CONECT      O1     1 C   
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HE3    1 CE3 
CONECT      HNE    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
CONECT      HH2    1 CH2 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT      HO2    1 O2  
END
HET    TCR             28
HETNAM     TCR CYCLOMETHYLTRYPTOPHAN
FORMUL      TCR    C12 H12 N2 O2

RESIDUE   TCT     31
CONECT      C16    3 C15  C11 CH16 
CONECT      C15    3 C16  C14 CH15 
CONECT      C14    3 C15  C13  O2  
CONECT      C13    3 C14  C12 CH13 
CONECT      C12    3 C13  C11  C7  
CONECT      C11    3 C16  C12  C10 
CONECT      C10    3 C11  C9  CH10 
CONECT      C9     3 C10  O3   C8  
CONECT      O3     2 C9   HO3 
CONECT      C8     3 C9   C7   HC8 
CONECT      C7     3 C12  C8   HC7 
CONECT      O2     2 C14  C3  
CONECT      C3     3 O2   C4   C2  
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C5  CL1   C1  
CONECT     CL1     1 C6  
CONECT      C1     3 C6   C2   HC1 
CONECT      C2     3 C3   C1   O1  
CONECT      O1     2 C2   HO1 
CONECT     CH16    1 C16 
CONECT     CH15    1 C15 
CONECT     CH13    1 C13 
CONECT     CH10    1 C10 
CONECT      HO3    1 O3  
CONECT      HC8    1 C8  
CONECT      HC7    1 C7  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC1    1 C1  
CONECT      HO1    1 O1  
END
HET    TCT             31
HETNAM     TCT 6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL
FORMUL      TCT    C16 H11 O3 CL1

RESIDUE   TCZ     12
CONECT      C1     3 C2   C6  CL1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4  CL3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6  CL5  
CONECT      C6     3 C1   C5   H6  
CONECT     CL1     1 C1  
CONECT     CL3     1 C3  
CONECT     CL5     1 C5  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
END
HET    TCZ             12
HETNAM     TCZ 1,3,5-TRICHLORO-BENZENE
FORMUL      TCZ    C6 H3 CL3

RESIDUE   TDA     41
CONECT      O21    2 C21  H21 
CONECT      O22    1 C21 
CONECT      C21    3 O21  O22  C22 
CONECT      C22    4 C21  C23 2H22 1H22 
CONECT      C23    4 C22  C24 2H23 1H23 
CONECT      C24    4 C23  C25 2H24 1H24 
CONECT      C25    4 C24  C26 2H25 1H25 
CONECT      C26    4 C25  C27 2H26 1H26 
CONECT      C27    4 C26  C28 2H27 1H27 
CONECT      C28    4 C27  C29 2H28 1H28 
CONECT      C29    4 C28  C30 2H29 1H29 
CONECT      C30    4 C29  C31 2H30 1H30 
CONECT      C31    4 C30  C32 2H31 1H31 
CONECT      C32    4 C31  C33 2H32 1H32 
CONECT      C33    4 C32 3H33 2H33 1H33 
CONECT      H21    1 O21 
CONECT     2H22    1 C22 
CONECT     1H22    1 C22 
CONECT     2H23    1 C23 
CONECT     1H23    1 C23 
CONECT     2H24    1 C24 
CONECT     1H24    1 C24 
CONECT     2H25    1 C25 
CONECT     1H25    1 C25 
CONECT     2H26    1 C26 
CONECT     1H26    1 C26 
CONECT     2H27    1 C27 
CONECT     1H27    1 C27 
CONECT     2H28    1 C28 
CONECT     1H28    1 C28 
CONECT     2H29    1 C29 
CONECT     1H29    1 C29 
CONECT     2H30    1 C30 
CONECT     1H30    1 C30 
CONECT     2H31    1 C31 
CONECT     1H31    1 C31 
CONECT     2H32    1 C32 
CONECT     1H32    1 C32 
CONECT     3H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H33    1 C33 
END
HET    TDA             41
HETNAM     TDA N-TRIDECANOIC ACID
FORMUL      TDA    C13 H26 O2

RESIDUE   TDB     30
CONECT      S1     2 C7   C14 
CONECT      C7     3 S1   C8   C12 
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C12    3 C7   C13  H12 
CONECT      C13    3 C12  C14  B1  
CONECT      C14    3 S1   C13  C2  
CONECT      C2     3 C14  N2   H2  
CONECT      N2     2 C2   N1  
CONECT      N1     3 N2   B1   S15 
CONECT      B1     3 C13  N1   O1  
CONECT      O1     2 B1   HO1 
CONECT      S15    4 N1   O15  O16  C15 
CONECT      O15    1 S15 
CONECT      O16    1 S15 
CONECT      C15    4 S15  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H12    1 C12 
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    TDB             30
HETNAM     TDB 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]
HETNAM   2 TDB DIAZABORININ-1-OL
FORMUL      TDB    C9 H13 N2 O3 B1 S2

RESIDUE   TDE     59
CONECT      C2     3 C3   O8   N1  
CONECT      O8     1 C2  
CONECT      C3     4 C2   N9   H3   C4  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7   H6   O7  
CONECT      C7     4 C6   N1  1H7  2H7  
CONECT      N1     3 C2   C7   HN1 
CONECT      O7     2 C6   HO7 
CONECT      N9     3 C3   C10  HN9 
CONECT      C10    3 N9   C12  O11 
CONECT      C12    4 C10  C13  H12  O21 
CONECT      O21    2 C12  C25 
CONECT      C25    4 O21 1H25 2H25 3H25 
CONECT      C13    4 C12  C14  H13  O22 
CONECT      O22    2 C13  H22 
CONECT      C14    4 C13  C15  H14  O23 
CONECT      O23    2 C14  H23 
CONECT      C15    4 C14  O24  H15  C16 
CONECT      O24    2 C15  H24 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    4 C17  C21  C20  C19 
CONECT      C21    4 C18 1H21 2H21 3H21 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      O11    1 C10 
CONECT      H24    1 O24 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H14    1 C14 
CONECT      H23    1 O23 
CONECT      H13    1 C13 
CONECT      H22    1 O22 
CONECT      H12    1 C12 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT      HN9    1 N9  
CONECT      H3     1 C3  
CONECT      HN1    1 N1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      HO7    1 O7  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    TDE             59
HETNAM     TDE (E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-
HETNAM   2 TDE DIMETHYL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-
HETNAM   3 TDE AZEPAN-3-YL)-AMIDE
FORMUL      TDE    C18 H32 N2 O7

RESIDUE   TDG     45
CONECT      C1     4 S1   C2   O5   H1  
CONECT      S1     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  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C1'    4 S1   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' 1H6' 2H6' 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO6    1 O6' 
END
HET    TDG             45
HETNAM     TDG THIODIGALACTOSIDE
FORMUL      TDG    C12 H22 O10 S1

RESIDUE   TDI     39
CONECT      C2     3 N3   N1   H2  
CONECT      C4     3 C5   C9   N3  
CONECT      C5     3 C4   N7   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      CS5    4 S   1HS5 2HS5 3HS5 
CONECT      S      2 CS5  C5* 
CONECT      C5*    4 S    C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C1*  C3*  H4* 
CONECT      C1*    4 C4*  N1* 1H1* 2H1* 
CONECT      N1*    3 C1*  C2*  C10 
CONECT      C10    4 N1*  C9  1H10 2H10 
CONECT      C9     3 C4   C10  C8  
CONECT      C8     3 C9   N7   H8  
CONECT      N7     3 C5   C8   HN7 
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     2 C2   C6  
CONECT      N3     2 C2   C4  
CONECT      C2*    4 N1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H1  
CONECT     1HS5    1 CS5 
CONECT     2HS5    1 CS5 
CONECT     3HS5    1 CS5 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     1H1*    1 C1* 
CONECT     2H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H1     1 O3* 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H8     1 C8  
CONECT      HN7    1 N7  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    TDI             39
HETSYN     TDI (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-
HETSYN   2 TDI (METHYLTHIOMETHYL)PYRROLIDINE
HETNAM     TDI (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)
HETNAM   2 TDI METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL
FORMUL      TDI    C13 H19 N5 O1 S1

RESIDUE   TDK     60
CONECT      O2B    2 PB   H2B 
CONECT      PB     4 O2B  O3B  O1B  O3A 
CONECT      O3B    2 PB   H3B 
CONECT      O1B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O7  
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O7     2 PA   C7  
CONECT      C7     4 O7   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     3 C6   S1   C4  
CONECT      S1     2 C5   C2  
CONECT      C4     3 C5   CM4  N3  
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      N3     3 C4   C2   C7* 
CONECT      C2     3 S1   N3   CMA 
CONECT      CMA    4 C2   OM1  CMB  PC  
CONECT      OM1    2 CMA  HM1 
CONECT      CMB    4 CMA 1HMB 2HMB 3HMB 
CONECT      PC     4 CMA  OM3  OM2  OM4 
CONECT      OM3    2 PC   HM3 
CONECT      OM2    2 PC   CMC 
CONECT      CMC    4 OM2 1HMC 2HMC 3HMC 
CONECT      OM4    1 PC  
CONECT      C7*    4 N3   C5* 1H7* 2H7* 
CONECT      C5*    3 C7*  C6*  C4* 
CONECT      C6*    3 C5*  N1*  H6* 
CONECT      N1*    2 C6*  C2* 
CONECT      C2*    3 N1*  CM2  N3* 
CONECT      CM2    4 C2* 1HM2 2HM2 3HM2 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 C5*  N3*  N4* 
CONECT      N4*    3 C4* 1H4* 2H4* 
xxCONECT      H2B    1 O2B 
xxCONECT      H3B    1 O3B 
xxCONECT      H2A    1 O2A 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      HM1    1 OM1 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
xxCONECT      HM3    1 OM3 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT      H6*    1 C6* 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
END
HET    TDK             60
HETSYN     TDK 2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE
HETNAM     TDK 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-
HETNAM   2 TDK HYDROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-
HETNAM   3 TDK {[(S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-
HETNAM   4 TDK METHYL-1,3-THIAZOL-3-IUM
FORMUL      TDK    C15 H26 N4 O11 P3 S1 1+

RESIDUE   TDL     55
CONECT      O1B    1 PB  
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O2B    2 PB   H2B 
CONECT      O3B    2 PB   H3B 
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O7  
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O7     2 PA   C7  
CONECT      C7     4 O7   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     3 C6   S1   C4  
CONECT      S1     2 C5   C2  
CONECT      C4     3 C5   CM4  N3  
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      N3     3 C4   C2   C7* 
CONECT      C2     3 S1   N3   CLA 
CONECT      CLA    4 C2   OL1  CLB  CLC 
CONECT      OL1    2 CLA  HL1 
CONECT      CLB    4 CLA 1HLB 2HLB 3HLB 
CONECT      CLC    3 CLA  OL2  OL3 
CONECT      OL2    2 CLC  HL2 
CONECT      OL3    1 CLC 
CONECT      C7*    4 N3   C5* 1H7* 2H7* 
CONECT      C5*    3 C7*  C6*  C4* 
CONECT      C6*    3 C5*  N1*  H6* 
CONECT      N1*    2 C6*  C2* 
CONECT      C2*    3 N1*  CM2  N3* 
CONECT      CM2    4 C2* 1HM2 2HM2 3HM2 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 C5*  N3*  N4* 
CONECT      N4*    3 C4* 1H4* 2H4* 
xxCONECT      H3B    1 O3B 
xxCONECT      H2B    1 O2B 
xxCONECT      H2A    1 O2A 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      HL1    1 OL1 
CONECT     1HLB    1 CLB 
CONECT     2HLB    1 CLB 
CONECT     3HLB    1 CLB 
xxCONECT      HL2    1 OL2 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT      H6*    1 C6* 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
END
HET    TDL             55
HETSYN     TDL 2-LACTYLTHIAMIN DIPHOSPHATE
HETNAM     TDL 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-
HETNAM   2 TDL CARBOXY-1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)
HETNAM   3 TDL PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM
FORMUL      TDL    C15 H23 N4 O10 P2 S1 1+

RESIDUE   TDM     51
CONECT      O1A    1 PA  
CONECT      PA     4 O1A  O2A  O3A  O7  
CONECT      O2A    2 PA   H2A 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O2B  O3B  O1B 
CONECT      O2B    2 PB   H2B 
CONECT      O3B    2 PB   H3B 
CONECT      O1B    1 PB  
CONECT      O7     2 PA   C7  
CONECT      C7     4 O7   C6  1H7  2H7  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     3 C6   S1   C4  
CONECT      S1     2 C5   C2  
CONECT      C2     3 S1   C27  N3  
CONECT      C27    3 C2   C29  O28 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      O28    2 C27  H28 
CONECT      N3     3 C2   C4   C7* 
CONECT      C4     3 C5   N3   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C7*    4 N3   C5* 1H7* 2H7* 
CONECT      C5*    3 C7*  C4*  C6* 
CONECT      C4*    3 C5*  N4*  N3* 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT      N3*    2 C4*  C2* 
CONECT      C2*    3 N3*  CM2  N1* 
CONECT      CM2    4 C2* 1HM2 2HM2 3HM2 
CONECT      N1*    2 C2*  C6* 
CONECT      C6*    3 C5*  N1*  H6* 
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
xxCONECT      H3B    1 O3B 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H28    1 O28 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H6*    1 C6* 
END
HET    TDM             51
HETSYN     TDM 2-HYDROXYETHYLTHIAMIN DIPHOSPHATE
HETNAM     TDM 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-
HETNAM   2 TDM (1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL
HETNAM   3 TDM -5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE
FORMUL      TDM    C14 H22 N4 O8 P2 S1

RESIDUE   TDO     59
CONECT      O4P    1 P2  
CONECT      P2     4 O4P  O3P  O1   OPP 
CONECT      O3P    2 P2  OH3P 
CONECT      O1     2 P2   C1  
CONECT      C1     4 O1   C2   O5   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     3 C3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     4 C4   O5   C6   H5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
CONECT      OPP    2 P2   P   
CONECT      P      4 OPP  O1P  O2P  O5' 
CONECT      O1P    1 P   
CONECT      O2P    2 P   OH2P 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  H3'  O3'  C2' 
CONECT      O3'    2 C3'  HC  
CONECT      C2'    4 C3' 1H2' 2H2'  C1' 
CONECT      C1'    4 O4'  C2'  H1'  N11 
CONECT      N11    3 C1'  C21  C61 
CONECT      C21    3 N11  O21  N31 
CONECT      O21    1 C21 
CONECT      N31    3 C21  H31  C41 
CONECT      C41    3 N31  O41  C51 
CONECT      O41    1 C41 
CONECT      C51    3 C41  C5A  C61 
CONECT      C5A    4 C51 1H5A 2H5A 3H5A 
CONECT      C61    3 N11  C51  H61 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H1'    1 C1' 
CONECT      HC     1 O3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H61    1 C61 
CONECT      H31    1 N31 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
xxCONECT     OH3P    1 O3P 
xxCONECT     OH2P    1 O2P 
END
HET    TDO             59
HETNAM     TDO DTDP-4-KETO-L-RHAMNOSE
FORMUL      TDO    C16 H24 N2 O15 P2

RESIDUE   TDP     44
CONECT      N1*    2 C2*  C6* 
CONECT      C2*    3 N1*  C2A  N3* 
CONECT      C2A    4 C2* 1H2A 2H2A 3H2A 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 N3*  N4*  C5* 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT      C5*    3 C4*  C6*  C35 
CONECT      C6*    3 N1*  C5*  H6* 
CONECT      C35    4 C5*  N3  1H35 2H35 
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  1H4A 2H4A 3H4A 
CONECT      C5A    4 C5   C5B 1H5A 2H5A 
CONECT      C5B    4 C5A  O5G 1H5B 2H5B 
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   H13 
CONECT      P2     4 O11  O21  O22  O23 
CONECT      O21    1 P2  
CONECT      O22    1 P2  
CONECT      O23    2 P2   H23 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
CONECT      H6*    1 C6* 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H2     1 C2  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
xxCONECT      H13    1 O13 
xxCONECT      H23    1 O23 
END
HET    TDP             44
HETNAM     TDP THIAMIN DIPHOSPHATE
FORMUL      TDP    C12 H18 N4 O7 P2 S1

RESIDUE   TDR     15
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   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   CM5  C6  
CONECT      CM5    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT     1H5M    1 CM5 
CONECT     2H5M    1 CM5 
CONECT     3H5M    1 CM5 
CONECT      H6     1 C6  
END
HET    TDR             15
HETNAM     TDR THYMINE
FORMUL      TDR    C5 H6 N2 O2

RESIDUE   TDS     68
CONECT      CBC    4 CBB 1HBC 2HBC 3HBC 
CONECT      CBB    4 CBC  CBA 1HBB 2HBB 
CONECT      CBA    4 CBB  CAZ 1HBA 2HBA 
CONECT      CAZ    4 CBA  CAY 1HAZ 2HAZ 
CONECT      CAY    4 CAZ  CAX 1HAY 2HAY 
CONECT      CAX    4 CAY  CAW 1HAX 2HAX 
CONECT      CAW    4 CAX  CAV 1HAW 2HAW 
CONECT      CAV    4 CAW  CAU 1HAV 2HAV 
CONECT      CAU    4 CAV  CAT 1HAU 2HAU 
CONECT      CAT    4 CAU  CAS 1HAT 2HAT 
CONECT      CAS    4 CAT  CAR 1HAS 2HAS 
CONECT      CAR    4 CAS  CAQ 1HAR 2HAR 
CONECT      CAQ    4 CAR  CAP 1HAQ 2HAQ 
CONECT      CAP    3 CAQ  CAH  OAO 
CONECT      OAO    2 CAP  CAN 
CONECT      CAH    3 CAP  CAG  CAI 
CONECT      CAI    4 CAH 1HAI 2HAI 3HAI 
CONECT      CAG    3 CAH  CAF  OAC 
CONECT      OAC    1 CAG 
CONECT      CAF    3 CAG  CAE  CAN 
CONECT      CAN    3 OAO  CAF  CAM 
CONECT      CAM    3 CAN  OBD  CAL 
CONECT      OBD    2 CAM  HBD 
CONECT      CAL    3 CAM  OAK  CAD 
CONECT      OAK    2 CAL  CAJ 
CONECT      CAJ    4 OAK 1HAJ 2HAJ 3HAJ 
CONECT      CAD    3 CAL  HAD  CAE 
CONECT      CAE    3 CAF  CAD  OAB 
CONECT      OAB    2 CAE  CAA 
CONECT      CAA    4 OAB 1HAA 2HAA 3HAA 
CONECT      HBD    1 OBD 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     3HAJ    1 CAJ 
CONECT      HAD    1 CAD 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     1HAZ    1 CAZ 
CONECT     2HAZ    1 CAZ 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HAI    1 CAI 
CONECT     2HAI    1 CAI 
CONECT     3HAI    1 CAI 
END
HET    TDS             68
HETSYN     TDS TRIDECYL-STIGMATELLIN
HETNAM     TDS 8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN
HETNAM   2 TDS -4-ONE
FORMUL      TDS    C25 H38 O5

RESIDUE   TDT    114
CONECT      PN     4 O5M  O1N  O2N  O3P 
CONECT      O1N    1 PN  
CONECT      O2N    1 PN  
CONECT      O3P    2 PN   PA  
CONECT      O5M    2 PN   C5M 
CONECT      C5M    4 O5M  C4M 1H5M 2H5M 
CONECT      C4M    4 C5M  O4M  C3M  H4M 
CONECT      O4M    2 C4M  C1M 
CONECT      C3M    4 C4M  O3M  C2M  H3M 
CONECT      O3M    2 C3M  H1  
CONECT      C2M    4 C3M  C1M  O2M  H2M 
CONECT      O2M    2 C2M  H2  
CONECT      C1M    4 O4M  C2M  N1N  H1M 
CONECT      N1N    3 C1M  C2N  C6N 
CONECT      C6N    3 N1N  C5N  H6N 
CONECT      C5N    3 C6N  C4N  H5N 
CONECT      C4N    4 C5N  C3N  N3   H4N 
CONECT      C3N    3 C4N  C7N  C2N 
CONECT      C2N    3 N1N  C3N  H2N 
CONECT      C7N    3 C3N  N7N  O7N 
CONECT      O7N    1 C7N 
CONECT      N7N    3 C7N 1H7N 2H7N 
CONECT      PA     4 O3P  O1A  O2A  O5B 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O5B    2 PA   C5B 
CONECT      C5B    4 O5B  C4B 1H5B 2H5B 
CONECT      C4B    4 C5B  O4B  C3B  H4B 
CONECT      O4B    2 C4B  C1B 
CONECT      C3B    4 C4B  C2B  O3B  H3B 
CONECT      O3B    1 C3B 
CONECT      C2B    4 C3B  C1B  O2B  H2B 
CONECT      O2B    1 C2B 
CONECT      C1B    4 O4B  C2B  N9A  H1B 
CONECT      N9A    3 C1B  C8A  C4A 
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  C5A  N6A 
CONECT      C5A    3 C4A  C6A  N7A 
CONECT      N7A    2 C5A  C8A 
CONECT      C8A    3 N9A  N7A  H8A 
CONECT      N6A    3 C6A 1H6A 2H6A 
CONECT      C      4 N2   C8   C1   H   
CONECT      C1     3 C    O    N   
CONECT      N      3 C1   C4   C2  
CONECT      O      1 C1  
CONECT      C2     4 N    C3  1H2  2H2  
CONECT      C3     4 C2   C7  1H3  2H3  
CONECT      C4     4 N    C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C3   C6  1H7  2H7  
CONECT      C8     3 C    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    3 N2   N1   H15 
CONECT      N1     2 C15  C16 
CONECT      C16    3 N1   C17  N4  
CONECT      C17    3 C16  C19  C18 
CONECT      C18    3 C17  S    N2  
CONECT      N2     3 C    C15  C18 
CONECT      S      1 C18 
CONECT      C19    3 C17  N3   H19 
CONECT      N3     3 C4N  C19  N4  
CONECT      N4     2 C16  N3  
CONECT     1H7N    1 N7N 
CONECT     2H7N    1 N7N 
CONECT      H2N    1 C2N 
CONECT      H6N    1 C6N 
CONECT      H5N    1 C5N 
CONECT      H4N    1 C4N 
CONECT      H19    1 C19 
CONECT      H15    1 C15 
CONECT      H      1 C   
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H1M    1 C1M 
CONECT      H4M    1 C4M 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT      H4B    1 C4B 
CONECT      H1B    1 C1B 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H8A    1 C8A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
CONECT      H3M    1 C3M 
CONECT      H1     1 O3M 
CONECT      H2M    1 C2M 
CONECT      H2     1 O2M 
END
HET    TDT            114
HETNAM     TDT 1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-
HETNAM   2 TDT PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT
FORMUL      TDT    C40 H44 N12 O15 P2 S1

RESIDUE   TDX     58
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   C5M  C6  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 C5   N1   H6  
CONECT      N1     3 C2   C6   C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H5* 2H5* 
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  O1' 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB   H2B 
CONECT      O1'    2 PB   C1' 
CONECT      C1'    4 O1'  O5'  C2'  H1' 
CONECT      O5'    2 C1'  C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
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      H3     1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
END
HET    TDX             58
HETNAM     TDX THYMIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE
FORMUL      TDX    C15 H24 N2 O15 P2

RESIDUE   TE       1
CONECT     TE      0
END
HET    TE               1
HETNAM     TE  TELLURIUM
FORMUL      TE     TE1

RESIDUE   TEA     23
CONECT      N      4 C11  C21  C31  HN  
CONECT      C11    4 N    C12 1H11 2H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C21    4 N    C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C31    4 N    C32 1H31 2H31 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      HN     1 N   
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
END
HET    TEA             23
HETNAM     TEA TRIETHYLAMMONIUM ION
FORMUL      TEA    C6 H16 N1 1+

RESIDUE   TEE      9
CONECT      N      31HN   CA  2HN  
CONECT      CB     3 HB2  CA   SG  
CONECT      CA     3 N    CB   HA  
CONECT      SG     2 CB   HS  
CONECT     1HN     1 N   
CONECT      HB2    1 CB  
CONECT      HA     1 CA  
CONECT      HS     1 SG  
CONECT     2HN     1 N   
END
HET    TEE              9
HETSYN     TEE 2-THIOETHENAMINE
HETNAM     TEE 2-AMINO-ETHENETHIOL
FORMUL      TEE    C2 H5 N1 S1

RESIDUE   TEI     38
CONECT      S1     2 C2   C5  
CONECT      C2     3 S1   N3   C6  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   C19 
CONECT      C5     3 S1   C4   C20 
CONECT      C6     3 C2   C7   C11 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   C12 
CONECT      C9     3 C8   C10  O14 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C6   C10  H11 
CONECT      C12    2 C8   N13 
CONECT      N13    1 C12 
CONECT      O14    2 C9   C15 
CONECT      C15    4 O14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  C18  H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 C4  1H19 2H19 3H19 
CONECT      C20    3 C5   O21  O22 
CONECT      O21    2 C20  H21 
CONECT      O22    1 C20 
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
xxCONECT      H21    1 O21 
END
HET    TEI             38
HETNAM     TEI 2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-
HETNAM   2 TEI CARBOXYLIC ACID
FORMUL      TEI    C16 H16 N2 O3 S1

RESIDUE   TEL    123
CONECT      C1     4 C2  1H1  2H1  3H1  
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 1H8  2H8  
CONECT      O9     2 C4   C15 
CONECT      C10    3 O5   N6   O16 
CONECT      C11    4 N6   C17 1H11 2H11 
CONECT      C12    4 C7  1H12 2H12 3H12 
CONECT      C13    3 C7   O18  C19 
CONECT      C14    4 C8  1H14 2H14 3H14 
CONECT      C15    3 O9   O20  C21 
CONECT      O16    1 C10 
CONECT      C17    4 C11  C22 1H17 2H17 
CONECT      O18    1 C13 
CONECT      C19    4 C13  C23  C24  H19 
CONECT      O20    1 C15 
CONECT      C21    4 C15  C25  C26  H21 
CONECT      C22    4 C17  C27 1H22 2H22 
CONECT      C23    4 C19 1H23 2H23 3H23 
CONECT      C24    4 C19  C28 1H24 2H24 
CONECT      C25    4 C21 1H25 2H25 3H25 
CONECT      C26    3 C21  O29  C30 
CONECT      C27    4 C22  N31 1H27 2H27 
CONECT      C28    4 C24  O32  C33  C34 
CONECT      O29    1 C26 
CONECT      C30    4 C26  C34  C35  H30 
CONECT      N31    3 C27  C36  C37 
CONECT      O32    2 C28  C38 
CONECT      C33    4 C28 1H33 2H33 3H33 
CONECT      C34    4 C28  C30  O39  H34 
CONECT      C35    4 C30 1H35 2H35 3H35 
CONECT      C36    3 N31  C40  H36 
CONECT      C37    3 N31  N41  H37 
CONECT      C38    4 O32 1H38 2H38 3H38 
CONECT      O39    2 C34  C42 
CONECT      C40    3 C36  N41  C43 
CONECT      N41    2 C37  C40 
CONECT      C42    4 O39  C44  O45  H42 
CONECT      C43    3 C40  C46  C47 
CONECT      C44    4 C42  O48  C49  H44 
CONECT      O45    2 C42  C50 
CONECT      C46    3 C43  C51  H46 
CONECT      C47    3 C43  N52  H47 
CONECT      O48    2 C44  H48 
CONECT      C49    4 C44  N53  C54  H49 
CONECT      C50    4 O45  C54  C55  H50 
CONECT      C51    3 C46  C56  H51 
CONECT      N52    2 C47  C56 
CONECT      N53    3 C49  C57  C58 
CONECT      C54    4 C49  C50 1H54 2H54 
CONECT      C55    4 C50 1H55 2H55 3H55 
CONECT      C56    3 C51  N52  H56 
CONECT      C57    4 N53 1H57 2H57 3H57 
CONECT      C58    4 N53 1H58 2H58 3H58 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H30    1 C30 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT      H21    1 C21 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT      H46    1 C46 
CONECT      H47    1 C47 
CONECT      H51    1 C51 
CONECT      H56    1 C56 
CONECT      H42    1 C42 
CONECT      H44    1 C44 
CONECT      H48    1 O48 
CONECT      H49    1 C49 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT      H50    1 C50 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     3H55    1 C55 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     3H57    1 C57 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     3H58    1 C58 
END
HET    TEL            123
HETSYN     TEL (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12- [(4-O-ACETYL-
HETSYN   2 TEL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)
HETSYN   3 TEL OXY] -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)
HETSYN   4 TEL BETA-D-XYLO-HEXOPYRANOSYL]OXY} -5,7,8,11,13,15-
HETSYN   5 TEL HEXAMETHYL-4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL
HETSYN   6 TEL ACETATE
HETNAM     TEL TELITHROMYCIN
FORMUL      TEL    C43 H65 N5 O10

RESIDUE   TEM     22
CONECT      O1     2 C2   HO1 
CONECT      C2     4 O1   C3   C9   H2  
CONECT      C3     4 C2   N4  1H3  2H3  
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 1H9  2H9  
CONECT      C10    3 C9   O11  H10 
CONECT      O11    1 C10 
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 C10 
END
HET    TEM             22
HETNAM     TEM N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE
FORMUL      TEM    C7 H11 N1 O3

RESIDUE   TEN     26
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O1     1 P1  
CONECT      O2     2 P1   C1  
CONECT      C1     4 O2   C2   H11  H12 
CONECT      C2     4 C1   H21  H22  H23 
CONECT      O3     2 P1   C3  
CONECT      C3     4 O3   C4   H31  H32 
CONECT      C4     4 C3   H41  H42  H43 
CONECT      O4     2 P1   C5  
CONECT      C5     4 O4   C6   H51  H52 
CONECT      C6     4 C5   H61  H62  H63 
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      H51    1 C5  
CONECT      H52    1 C5  
CONECT      H61    1 C6  
CONECT      H62    1 C6  
CONECT      H63    1 C6  
END
HET    TEN             26
HETNAM     TEN TRIETHYL PHOSPHATE
FORMUL      TEN    C6 H15 O4 P1

RESIDUE   TEO     13
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    1 C1  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   O4A  O4B 
CONECT      O4A    1 C4  
CONECT      O4B    2 C4  4HOB 
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT     4HOB    1 O4B 
END
HET    TEO             13
HETNAM     TEO MALATE LIKE INTERMEDIATE
FORMUL      TEO    C4 H4 O5 2-

RESIDUE   TEP     21
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      N1     3 C1   C2   C6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   C3  
CONECT      C3     4 N3  1H3  2H3  3H3  
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   H8  
CONECT      N9     2 C4   C8  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HN7    1 N7  
CONECT      H8     1 C8  
END
HET    TEP             21
HETNAM     TEP THEOPHYLLINE
FORMUL      TEP    C7 H8 N4 O2

RESIDUE   TER     40
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     4 N5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   N9  1H8  2H8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    4 N9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  N14 1H13 2H13 
CONECT      N14    3 C13 1HN4 2HN4 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN9    1 N9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1HN4    1 N14 
CONECT     2HN4    1 N14 
END
HET    TER             40
HETSYN     TER THERMOSPERMINE; PA(334)
HETNAM     TER N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)-1,4-DIAMINOBUTANE
FORMUL      TER    C10 H26 N4

RESIDUE   TES     49
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   O3  
CONECT      O3     1 C3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17  H17 
CONECT      O17    2 C17  HO7 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      HO7    1 O17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    TES             49
HETNAM     TES TESTOSTERONE
FORMUL      TES    C19 H28 O2

RESIDUE   TET     81
CONECT      C1     3 N1   C6   O1  
CONECT      N1     3 C1   C3   HN1 
CONECT      C3     3 N1   N2   O2  
CONECT      N2     3 C3   C5   C2  
CONECT      C5     3 N2   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      O1     1 C1  
CONECT      O2     1 C3  
CONECT      C9     4 C2   C15  O11  H9  
CONECT      C2     4 N2   C9   O3   H2  
CONECT      O3     2 C2   C4  
CONECT      C4     4 O3   C15  C12  H4  
CONECT      C15    4 C9   C4   O14  H15 
CONECT      C12    4 C4   O4  1H12 2H12 
CONECT      O14    2 C15  HO4 
CONECT      O11    2 C9   HO1 
CONECT      O4     2 C12  P1  
CONECT      P1     4 O4   O5   O6   O7  
CONECT      O5     1 P1  
CONECT      O6     2 P1   HO6 
CONECT      O7     2 P1   P2  
CONECT      P2     4 O7   O8   O9   O10 
CONECT      O8     2 P2   C10 
CONECT      O9     1 P2  
CONECT      O10    2 P2   HO0 
CONECT      C10    4 O8   C18  O23  H10 
CONECT      C18    4 C10  C13  N3   H18 
CONECT      C13    4 C18  C20  O21  H13 
CONECT      C20    4 C13  C16  O22  H20 
CONECT      C16    4 C20  C17  O23  H16 
CONECT      C17    4 C16  O24 1H17 2H17 
CONECT      C7     3 N3   O12  C8  
CONECT      N3     3 C18  C7   HN3 
CONECT      O21    2 C13  C11 
CONECT      O22    2 C20  HO2 
CONECT      O23    2 C10  C16 
CONECT      O24    2 C17  H24 
CONECT      O12    1 C7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C11    4 O21  C19  O13  C14 
CONECT      C19    4 C11  F1  1H19 2H19 
CONECT      O13    2 C11  P3  
CONECT      P3     4 O13  O15  O16  O17 
CONECT      O15    1 P3  
CONECT      O16    2 P3   HOF 
CONECT      O17    2 P3   HO7 
CONECT      C14    3 C11  O18  O19 
CONECT      O18    2 C14  HO8 
CONECT      O19    1 C14 
CONECT      F1     1 C19 
CONECT      HN1    1 N1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H15    1 C15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      HO4    1 O14 
CONECT      HO1    1 O11 
xxCONECT      HO6    1 O6  
xxCONECT      HO0    1 O10 
CONECT      H10    1 C10 
CONECT      H18    1 C18 
CONECT      H13    1 C13 
CONECT      H20    1 C20 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HN3    1 N3  
CONECT      HO2    1 O22 
CONECT      H24    1 O24 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
xxCONECT      HOF    1 O16 
xxCONECT      HO7    1 O17 
xxCONECT      HO8    1 O18 
END
HET    TET             81
HETNAM     TET URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-
HETNAM   2 TET PHOSPHONOOXY)PROPIONIC ACID
FORMUL      TET    C20 H31 N3 O23 F1 P3

RESIDUE   TF1     47
CONECT      N1     3 C1   C2   C3  
CONECT      C1     3 N1   C4   O1  
CONECT      C2     4 N1   C5   C6   H2  
CONECT      C3     4 N1   C7  1H3C 2H3C 
CONECT      C4     4 C1   C8   C9   O2  
CONECT      O1     1 C1  
CONECT      C5     4 C2   N2  1H5C 2H5C 
CONECT      C6     4 C2  1H6C 2H6C 3H6C 
CONECT      C7     4 C3   N2   C10  H7  
CONECT      C8     4 C4   F1   F2   F3  
CONECT      C9     4 C4  1H9C 2H9C 3H9C 
CONECT      O2     2 C4   HA  
CONECT      N2     3 C5   C7   C11 
CONECT      C10    4 C7  1H10 2H10 3H10 
CONECT      F1     1 C8  
CONECT      F2     1 C8  
CONECT      F3     1 C8  
CONECT      C11    3 N2   C12  O3  
CONECT      C12    3 C11  C13  C14 
CONECT      O3     1 C11 
CONECT      C13    3 C12  C15  H13 
CONECT      C14    3 C12  C16  H14 
CONECT      C15    3 C13  C17  H15 
CONECT      C16    3 C14  C17  H16 
CONECT      C17    3 C15  C16  C18 
CONECT      C18    2 C17  N3  
CONECT      N3     1 C18 
CONECT      H2     1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT      H7     1 C7  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT      HA     1 O2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    TF1             47
HETNAM     TF1 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-
HETNAM   2 TF1 HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)
HETNAM   3 TF1 BENZONITRILE
FORMUL      TF1    C18 H20 N3 O3 F3

RESIDUE   TF2     50
CONECT      C1     3 S1   C2   C3  
CONECT      S1     4 C1   N1   O1   O2  
CONECT      C2     3 C1   C4   H2  
CONECT      C3     3 C1   C5   H3  
CONECT      N1     3 S1   C6   C7  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      C4     3 C2   C8   C9  
CONECT      C5     3 C3   C8   H5  
CONECT      C6     3 N1   C10  C11 
CONECT      C7     4 N1   C12 1H7C 2H7C 
CONECT      C8     3 C4   C5   N2  
CONECT      C9     4 C4  1H9C 2H9C 3H9C 
CONECT      C10    3 C6   C13  H10 
CONECT      C11    3 C6   C14  H11 
CONECT      C12    4 C7  1H12 2H12 3H12 
CONECT      N2     3 C8   C15  HA  
CONECT      C13    3 C10  C16  H13 
CONECT      C14    3 C11  C16  H14 
CONECT      C15    3 N2   C17  O3  
CONECT      C16    3 C13  C14  H16 
CONECT      C17    4 C15  C18  C19  O4  
CONECT      O3     1 C15 
CONECT      C18    4 C17  F1   F2   F3  
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      O4     2 C17  H4  
CONECT      F1     1 C18 
CONECT      F2     1 C18 
CONECT      F3     1 C18 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      HA     1 N2  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H4     1 O4  
END
HET    TF2             50
HETNAM     TF2 (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-
HETNAM   2 TF2 TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE
FORMUL      TF2    C19 H21 N2 O4 F3 S1

RESIDUE   TF3     50
CONECT      C1     3 C2   C3   O1  
CONECT      C2     3 C1   C4  CL1  
CONECT      C3     3 C1   C5   H3  
CONECT      O1     2 C1   C6  
CONECT      C4     3 C2   C7   H4  
CONECT     CL1     1 C2  
CONECT      C5     3 C3   C7   H5  
CONECT      C6     4 O1   C8  1H6C 2H6C 
CONECT      C7     3 C4   C5   C9  
CONECT      C8     3 C6   C10  C11 
CONECT      C9     4 C7   C12 1H9C 2H9C 
CONECT      C10    3 C8   C13  H10 
CONECT      C11    3 C8   C14  H11 
CONECT      C12    3 C9   N1   O2  
CONECT      C13    3 C10  C15  H13 
CONECT      C14    3 C11  C15  H14 
CONECT      N1     3 C12  C16  H1  
CONECT      O2     1 C12 
CONECT      C15    3 C13  C14  C17 
CONECT      C16    4 N1   C18 1H16 2H16 
CONECT      C17    4 C15  C19  C20  H17 
CONECT      C18    4 C16  N2  1H18 2H18 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C20    4 C17 1H20 2H20 3H20 
CONECT      N2     3 C18 1H2N 2H2N 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H1     1 N1  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
END
HET    TF3             50
HETNAM     TF3 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)
HETNAM   2 TF3 OXY]PHENYL} ACETAMIDE
FORMUL      TF3    C20 H25 N2 O2 CL1

RESIDUE   TF4      8
CONECT      C1     4 C   CL2  CL1   H1  
CONECT      C      3 C1   O    O2  
CONECT      O      1 C   
CONECT     CL1     1 C1  
CONECT     CL2     1 C1  
CONECT      O2     2 C    H2  
CONECT      H1     1 C1  
xxCONECT      H2     1 O2  
END
HET    TF4              8
HETNAM     TF4 DICHLORO-ACETIC ACID
FORMUL      TF4    C2 H2 O2 CL2

RESIDUE   TF5     30
CONECT      C10    3 C11  C9   H10 
CONECT      C17    4 C16  O20 1H17 2H17 
CONECT      C16    4 C17  O   1H16 2H16 
CONECT      C8     3 C9   C7   F13 
CONECT      C7     3 C8   C6   F   
CONECT      C5     3 C4   C    H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   O    C2  
CONECT      C2     3 C3   C1   C6  
CONECT      O      2 C16  C3  
CONECT      C      3 C5   C1   H   
CONECT      F13    1 C8  
CONECT      F      1 C7  
CONECT      C9     3 C10  C8   F14 
CONECT      F14    1 C9  
CONECT      C11    3 C10  C6   H11 
CONECT      C6     3 C7   C2   C11 
CONECT      C1     3 C2   C    H1  
CONECT      O20    2 C17 HO20 
CONECT      H10    1 C10 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H      1 C   
CONECT      H11    1 C11 
CONECT      H1     1 C1  
CONECT     HO20    1 O20 
END
HET    TF5             30
HETNAM     TF5 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL
FORMUL      TF5    C14 H11 O2 F3

RESIDUE   TFA      8
CONECT      C1     3 C2   O    OXT 
CONECT      C2     4 C1   F1   F2   F3  
CONECT      O      1 C1  
CONECT      F1     1 C2  
CONECT      F2     1 C2  
CONECT      F3     1 C2  
CONECT      OXT    2 C1   HXT 
xxCONECT      HXT    1 OXT 
END
HET    TFA              8
HETNAM     TFA TRIFLUOROACETYL GROUP
FORMUL      TFA    C2 H1 O2 F3

RESIDUE   TFB     16
CONECT      OA     2 CA   CD  
CONECT      CA     4 OA   C    CB   HA  
CONECT      C      3 CA   OB   OXT 
CONECT      OB     2 C    HB  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 OA   CG  1HD  2HD  
CONECT      OXT    1 C   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HA     1 CA  
xxCONECT      HB     1 OB  
END
HET    TFB             16
HETNAM     TFB TETRAHYDROFURAN-2-CARBOXYLIC ACID
FORMUL      TFB    C5 H8 O3

RESIDUE   TFC     35
CONECT      C1     41H1  2H1  3H1   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     4 C6  1H7  2H7   C8  
CONECT      C8     4 C7  1H8  2H8   S1  
CONECT      S1     2 C8   C9  
CONECT      C9     4 S1  1H9  2H9   C10 
CONECT      C10    3 C9   O1   C11 
CONECT      O1     1 C10 
CONECT      C11    4 C10  F1   F2   F3  
CONECT      F1     1 C11 
CONECT      F2     1 C11 
CONECT      F3     1 C11 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
END
HET    TFC             35
HETNAM     TFC 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE
FORMUL      TFC    C11 H19 O1 F3 S1

RESIDUE   TFE     43
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2*  CB' 
CONECT      CB'    4 O2*  CC' 1HB' 2HB' 
CONECT      CC'    4 CB'  FD'  FE' FF'  
CONECT      FD'    1 CC' 
CONECT      FE'    1 CC' 
CONECT     FF'     1 CC' 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HB'    1 CB' 
CONECT     2HB'    1 CB' 
xxCONECT     2HOP    1 O2P 
END
HET    TFE             43
HETNAM     TFE 2'-O-[2-(TRIFLUORO)ETHYL] THYMIDINE-5'-MONOPHOSPHATE
FORMUL      TFE    C12 H16 N2 O9 F3 P1

RESIDUE   TFH      2
CONECT      N6A    1 N6B 
CONECT      N6B    1 N6A 
END
HET    TFH              2
HETNAM     TFH NITROGEN OF TRIFLUORO-ETHYLHYDRAZINE
FORMUL      TFH    N2

RESIDUE   TFI     55
CONECT      C1     4 C2   F1   F2   F3  
CONECT      C2     3 C1   C3   O1  
CONECT      C3     4 C2   C4   N1   H3  
CONECT      C4     4 C3   C5   C6   H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C7     3 C8   N1   O2  
CONECT      C8     4 C7   N2  1H8  2H8  
CONECT      C9     3 C10  N2   O3  
CONECT      C10    3 C9   C11  N4  
CONECT      C11    3 C10  N3   H11 
CONECT      C12    3 N2   N3   C13 
CONECT      C13    3 C12  C14  C18 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  N5  
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C13  C17  H18 
CONECT      C19    4 S1  1H19 2H19 3H19 
CONECT      N1     3 C3   C7   HN1 
CONECT      N2     3 C8   C9   C12 
CONECT      N3     2 C11  C12 
CONECT      N4     3 C10  S1   HN4 
CONECT      N5     3 C16 1HN5 2HN5 
CONECT      O1     1 C2  
CONECT      O2     1 C7  
CONECT      O3     1 C9  
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      F3     1 C1  
CONECT      S1     4 C19  N4   O4   O5  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      HN1    1 N1  
CONECT      HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
END
HET    TFI             55
HETNAM     TFI 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-
HETNAM   2 TFI DIHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-
HETNAM   3 TFI 2-OXOPROPYL)ACETAMIDE
FORMUL      TFI    C19 H22 N5 O5 F3 S1

RESIDUE   TFK     56
CONECT      C1     4 C2   F1   F2   F3  
CONECT      C2     3 C1   C3   O1  
CONECT      C3     4 C2   C4   N1   H3  
CONECT      C4     4 C3   C5   C6   H4  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C7     3 C8   N1   O2  
CONECT      C8     4 C7   N2  1H8  2H8  
CONECT      C9     3 C10  N2   O3  
CONECT      C10    3 C9   C11  N3  
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  N2  
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 N4  1H20 2H20 3H20 
CONECT      N1     3 C3   C7   HN1 
CONECT      N2     3 C8   C9   C13 
CONECT      N3     3 C10  S1   HN3 
CONECT      N4     3 C20  S1   HN4 
CONECT      O1     1 C2  
CONECT      O2     1 C7  
CONECT      O3     1 C9  
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      F3     1 C1  
CONECT      S1     4 N3   N4   O4   O5  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
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      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      HN4    1 N4  
END
HET    TFK             56
HETNAM     TFK 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,
HETNAM   2 TFK 3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-
HETNAM   3 TFK PYRIDINE ACETAMIDE
FORMUL      TFK    C20 H23 N4 O5 F3 S1

RESIDUE   TFM     27
CONECT      N1     3 C   1HN1 2HN1 
CONECT      C      3 N1   S    N2  
CONECT      S      2 C    C1' 
CONECT      N2     2 C    C1  
CONECT      C1     3 N2   C2   C6  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5   CM  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      C1'    4 S    C2' 1H1' 2H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT      CM     4 C4   F1   F2   F3  
CONECT      F1     1 CM  
CONECT      F2     1 CM  
CONECT      F3     1 CM  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
END
HET    TFM             27
HETNAM     TFM S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA
FORMUL      TFM    C10 H11 N2 F3 S1

RESIDUE   TFO     33
CONECT      P      4 C9'  O2P  O3P  O1P 
CONECT      O2P    2 P   2HOP 
CONECT      O1P    1 P   
CONECT      C9'    4 P    O9' 1H9' 2H9' 
CONECT      O9'    2 C9'  C7' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
CONECT      C7'    4 O9'  C8'  C6'  H7' 
CONECT      C6'    4 C7'  N9  1H6' 2H6' 
CONECT      N9     3 C6'  C8   C4  
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 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      O3P    2 P   3HOP 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT      H7'    1 C7' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    TFO             33
HETSYN     TFO TENOFOVIR
HETNAM     TFO [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]
HETNAM   2 TFO METHYLPHOSPHONIC ACID
FORMUL      TFO    C9 H14 N5 O4 P1

RESIDUE   TFP     52
CONECT      C1     3 C2   C6   C21 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   S   
CONECT      C5     3 C4   C6   N1  
CONECT      C6     3 C1   C5   H6  
CONECT      S      2 C4   C7  
CONECT      C7     3 S    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  N1  
CONECT      N1     3 C5   C12  C13 
CONECT      C13    4 N1   C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  N2  1H15 2H15 
CONECT      N2     3 C15  C16  C19 
CONECT      C16    4 N2   C17 1H16 2H16 
CONECT      C17    4 C16  N3  1H17 2H17 
CONECT      N3     3 C17  C18  C20 
CONECT      C18    4 N3   C19 1H18 2H18 
CONECT      C19    4 N2   C18 1H19 2H19 
CONECT      C20    4 N3  1H20 2H20 3H20 
CONECT      C21    4 C1   F1   F2   F3  
CONECT      F1     1 C21 
CONECT      F2     1 C21 
CONECT      F3     1 C21 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    TFP             52
HETNAM     TFP 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-
HETNAM   2 TFP TRIFLUOROMETHYL-10H-PHENOTHIAZINE
FORMUL      TFP    C21 H24 N3 F3 S1

RESIDUE   TFT     33
CONECT      P      4 O1P  O2P  O3T  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3T    2 P    C3T 
CONECT      N1     3 C6   C2   C1T 
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   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2T    4 C1T  C3T  O2T CH2T 
CONECT      C4T    4 O4T  C3T 1H4T 2H4T 
CONECT      O4T    2 C4T  C1T 
CONECT      C1T    4 N1   C2T  O4T CH1T 
CONECT      C3T    4 O3T  C2T  C4T CH3T 
CONECT      O2T    2 C2T  H2T 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     CH3T    1 C3T 
CONECT     CH2T    1 C2T 
CONECT      H2T    1 O2T 
CONECT     1H4T    1 C4T 
CONECT     2H4T    1 C4T 
CONECT     CH1T    1 C1T 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H3     1 N3  
END
HET    TFT             33
HETNAM     TFT (L)-ALPHA-THREOFURANOSYL-THYMINE-3'-MONOPHOSPHATE
FORMUL      TFT    C9 H13 N2 O8 P1

RESIDUE   TG1     96
CONECT      C34    4 C11 1H34 2H34 3H34 
CONECT      C11    4 C34  C7   C12  O11 
CONECT      C7     4 C11  C8   C6   O6  
CONECT      C8     4 C7   C9   O7   HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9   C1   C31  O9  
CONECT      C1     4 C10  C2   C5   HC1 
CONECT      C2     4 C1   O1   C3   HC2 
CONECT      O1     2 C2   C13 
CONECT      C13    3 O1   O2   C14 
CONECT      O2     1 C13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C3     4 C2   O3   C4   HC3 
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 1H23 2H23 3H23 
CONECT      C24    3 C22  C25  H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C4     3 C3   C26  C5  
CONECT      C26    4 C4  1H26 2H26 3H26 
CONECT      C5     3 C1   C4   C6  
CONECT      C6     4 C7   C5   O5   HC6 
CONECT      O5     2 C6   C12 
CONECT      C12    3 C11  O5   O12 
CONECT      O12    1 C12 
CONECT      C31    4 C10 1H31 2H31 3H31 
CONECT      O9     2 C10  C32 
CONECT      C32    3 O9   O10  C33 
CONECT      O10    1 C32 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      O7     2 C8   C27 
CONECT      C27    3 O7   O8   C28 
CONECT      O8     1 C27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      O6     2 C7   HO6 
CONECT      O11    2 C11 HO11 
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC6    1 C6  
CONECT      HO6    1 O6  
CONECT      HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     HO11    1 O11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    TG1             96
HETSYN     TG1 THAPSINGARGIN
HETNAM     TG1 OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA,
HETNAM   2 TG1 6ABETA, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,
HETNAM   3 TG1 -3A,4,5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-
HETNAM   4 TG1 TRIMETHYL-8-[(2-METHYL-1-OXO-2-BUTENYL)OXY]-2-OXO-4-
HETNAM   5 TG1 (1-OXOBUTOXY)-AZULENO[4,5-B]FURAN-7-YL ESTER
FORMUL      TG1    C34 O12 H50

RESIDUE   TGF     89
CONECT      N1     2 C2   C8A 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HA2 2HA2 
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   C5A 
CONECT      C6     4 N5   C7   C9   H6  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C8A  H8  
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   N10 1H9  2H9  
CONECT      N10    3 C9   C14  H10 
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    NG1 
CONECT      O      1 C   
CONECT      NG1    3 C    CA1  HG1 
CONECT      CA1    4 NG1  CB1  CT1  HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CT1    3 CA1  O11  O21 
CONECT      O11    1 CT1 
CONECT      O21    2 CT1  H21 
CONECT      C5A    3 N5   O5B  H5A 
CONECT      O5B    1 C5A 
CONECT     OE11    1 CD1 
CONECT      CD1    3 CG1 OE11  NG2 
CONECT      NG2    3 CD1  CA2  HG2 
CONECT      CA2    4 NG2  CB2  CT2  HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    4 CB2  CD2 1HG2 2HG2 
CONECT      O12    1 CT2 
CONECT      O22    2 CT2  H22 
CONECT      CT2    3 CA2  O12  O22 
CONECT     OE12    1 CD2 
CONECT      CD2    3 CG2 OE12  NG3 
CONECT      NG3    3 CD2  CA3  HG3 
CONECT      CA3    4 NG3  CB3  CT3  HA3 
CONECT      CB3    4 CA3  CG3 1HB3 2HB3 
CONECT      CG3    4 CB3  CD3 1HG3 2HG3 
CONECT      CD3    3 CG3 OE13 OE23 
CONECT     OE13    1 CD3 
CONECT     OE23    2 CD3 EH23 
CONECT      O13    1 CT3 
CONECT      O23    2 CT3  H23 
CONECT      CT3    3 CA3  O13  O23 
CONECT     1HA2    1 NA2 
CONECT     2HA2    1 NA2 
CONECT      H3     1 N3  
CONECT      H8     1 N8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5A    1 C5A 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H10    1 N10 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HG1    1 NG1 
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
xxCONECT      H21    1 O21 
CONECT      HG2    1 NG2 
CONECT      HA2    1 CA2 
xxCONECT      H22    1 O22 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT      HG3    1 NG3 
CONECT      HA3    1 CA3 
xxCONECT      H23    1 O23 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     EH23    1OE23 
END
HET    TGF             89
HETSYN     TGF TRIGLU-5-FORMYL-TETRAHYDROFOLATE
HETNAM     TGF 2-[4-(4-{4-[(2-AMINO-5-FORMYL-4-OXO-3,4,5,6,7,8-
HETNAM   2 TGF HEXAHYDRO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-4-
HETNAM   3 TGF CARBOXY-BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-
HETNAM   4 TGF PENTANEDIOIC ACID
FORMUL      TGF    C30 H37 N9 O13

RESIDUE   TGG     49
CONECT      OC1    1 CO1 
CONECT      CO1    3 OC1  OT1  CA1 
CONECT      OT1    2 CO1  HT1 
CONECT      CA1    4 CO1  CB1  HA1 NN1  
CONECT     NN1     3 CA1 1HN1 2HN1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1 1HG1 2HG1  CD1 
CONECT      CD1    3 CG1 NN2   OE1 
CONECT      OE1    1 CD1 
CONECT     NN2     3 CD1  HN2  CA2 
CONECT      CA2    4NN2   CB2  HA2  CO2 
CONECT      CO2    3 CA2  OC2 NN3  
CONECT      OC2    1 CO2 
CONECT     NN3     3 CO2  HN3  CA3 
CONECT      CA3    4NN3  1HA3 2HA3  CO3 
CONECT      CO3    3 CA3  OC3  OT3 
CONECT      OC3    1 CO3 
CONECT      OT3    2 CO3  HT3 
CONECT      CB2    4 CA2  SG2 1HB2 2HB2 
CONECT      SG2    2 CB2  CD2 
CONECT      CD2    4 SG2  CF2  HD2  CE2 
CONECT      CE2    3 CD2  OE2  OF2 
CONECT      OE2    1 CE2 
CONECT      OF2    2 CE2  HF2 
CONECT      CF2    4 CD2  CH2 1HF2 2HF2 
CONECT      CH2    3 CF2  OI2  OJ2 
CONECT      OI2    1 CH2 
CONECT      OJ2    2 CH2  HJ2 
xxCONECT      HJ2    1 OJ2 
CONECT     1HF2    1 CF2 
CONECT     2HF2    1 CF2 
CONECT      HD2    1 CD2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HA2    1 CA2 
CONECT      HN2    1NN2  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1NN1  
CONECT     2HN1    1NN1  
CONECT      HT1    1 OT1 
CONECT      HN3    1NN3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HF2    1 OF2 
xxCONECT      HT3    1 OT3 
END
HET    TGG             49
HETNAM     TGG GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE
FORMUL      TGG    C14 H21 N3 O10 S1

RESIDUE   TGL    173
CONECT      CA1    3 CA2  OA1  OG1 
CONECT      CA2    4 CA1  CA3 1HA2 2HA2 
CONECT      CA3    4 CA2  CA4 1HA3 2HA3 
CONECT      CA4    4 CA3  CA5 1HA4 2HA4 
CONECT      CA5    4 CA4  CA6 1HA5 2HA5 
CONECT      CA6    4 CA5  CA7 1HA6 2HA6 
CONECT      CA7    4 CA6  CA8 1HA7 2HA7 
CONECT      CA8    4 CA7  CA9 1HA8 2HA8 
CONECT      CA9    4 CA8  C20 1HA9 2HA9 
CONECT      OA1    1 CA1 
CONECT      CB1    3 OG2  OB1  CB2 
CONECT      CB2    4 CB1 1HB2 2HB2  CB3 
CONECT      CB3    4 CB2 1HB3 2HB3  CB4 
CONECT      CB4    4 CB3 1HB4 2HB4  CB5 
CONECT      CB5    4 CB4 1HB5 2HB5  CB6 
CONECT      CB6    4 CB5 1HB6 2HB6  CB7 
CONECT      CB7    4 CB6 1HB7 2HB7  CB8 
CONECT      CB8    4 CB7 1HB8 2HB8  CB9 
CONECT      CB9    4 CB8 1HB9 2HB9  C10 
CONECT      C10    4 CB9 1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C29 
CONECT      OB1    1 CB1 
CONECT      OG1    2 CA1  CG1 
CONECT      CG1    4 OG1 1HG1 2HG1  CG2 
CONECT      CG2    4 CG1  HG2  OG2  CG3 
CONECT      OG2    2 CB1  CG2 
CONECT      CG3    4 CG2 1HG3 2HG3  OG3 
CONECT      OG3    2 CG3  CC1 
CONECT      CC1    3 OG3  OC1  CC2 
CONECT      CC2    4 CC1 1HC2 2HC2  CC3 
CONECT      CC3    4 CC2 1HC3 2HC3  CC4 
CONECT      CC4    4 CC3 1HC4 2HC4  CC5 
CONECT      CC5    4 CC4 1HC5 2HC5  CC6 
CONECT      CC6    4 CC5 1HC6 2HC6  CC7 
CONECT      CC7    4 CC6 1HC7 2HC7  CC8 
CONECT      CC8    4 CC7 1HC8 2HC8  CC9 
CONECT      CC9    4 CC8 1HC9 2HC9  C15 
CONECT      C15    4 CC9 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C33 
CONECT      OC1    1 CC1 
CONECT      C20    4 CA9  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 C14 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  C31 
CONECT      C31    4 C30 1H31 2H31  C32 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C33    4 C19 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34  C35 
CONECT      C35    4 C34 1H35 2H35  C36 
CONECT      C36    4 C35 1H36 2H36 3H36 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1HA9    1 CA9 
CONECT     2HA9    1 CA9 
CONECT     1HA8    1 CA8 
CONECT     2HA8    1 CA8 
CONECT     1HA7    1 CA7 
CONECT     2HA7    1 CA7 
CONECT     1HA6    1 CA6 
CONECT     2HA6    1 CA6 
CONECT     1HA5    1 CA5 
CONECT     2HA5    1 CA5 
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     1HB4    1 CB4 
CONECT     2HB4    1 CB4 
CONECT     1HB5    1 CB5 
CONECT     2HB5    1 CB5 
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT     1HB7    1 CB7 
CONECT     2HB7    1 CB7 
CONECT     1HB8    1 CB8 
CONECT     2HB8    1 CB8 
CONECT     1HB9    1 CB9 
CONECT     2HB9    1 CB9 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     1HC2    1 CC2 
CONECT     2HC2    1 CC2 
CONECT     1HC3    1 CC3 
CONECT     2HC3    1 CC3 
CONECT     1HC4    1 CC4 
CONECT     2HC4    1 CC4 
CONECT     1HC5    1 CC5 
CONECT     2HC5    1 CC5 
CONECT     1HC6    1 CC6 
CONECT     2HC6    1 CC6 
CONECT     1HC7    1 CC7 
CONECT     2HC7    1 CC7 
CONECT     1HC8    1 CC8 
CONECT     2HC8    1 CC8 
CONECT     1HC9    1 CC9 
CONECT     2HC9    1 CC9 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
END
HET    TGL            173
HETSYN     TGL TRIACYLGLYCEROL
HETNAM     TGL TRISTEAROYLGLYCEROL
FORMUL      TGL    C57 H110 O6

RESIDUE   TGN     45
CONECT      C8     4 C6   C29  C10  H8  
CONECT      C10    4 C8   C18  N12  H10 
CONECT      N12    3 C10  C24  C14 
CONECT      C14    4 N12 1H14 2H14 3H14 
CONECT      C18    4 C10  C21 1H18 2H18 
CONECT      C21    4 C18  C24 1H21 2H21 
CONECT      C24    4 N12  C21  C26  H24 
CONECT      C26    4 C24  C29 1H26 2H26 
CONECT      C29    4 C8   C26  O1   H29 
CONECT      O1     2 C29  P2  
CONECT      P2     4 O1   O17  O3   C4  
CONECT      O17    1 P2  
CONECT      O3     2 P2   HO3 
CONECT      C4     3 P2   C13  C5  
CONECT      C5     3 C4   C7   H5  
CONECT      C13    3 C4   C11  H13 
CONECT      C7     3 C5   C9   H7  
CONECT      C9     3 C7   C11  H9  
CONECT      C11    3 C13  C9   H11 
CONECT      C6     3 C8   O5   O7  
CONECT      O7     1 C6  
CONECT      O5     2 C6   C1  
CONECT      C1     4 O5  1H1  2H1  3H1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H8     1 C8  
CONECT      H29    1 C29 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H24    1 C24 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
xxCONECT      HO3    1 O3  
CONECT      H13    1 C13 
CONECT      H11    1 C11 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
END
HET    TGN             45
HETNAM     TGN 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-
HETNAM   2 TGN BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER
FORMUL      TGN    C16 H22 N1 O5 P1

RESIDUE   TGP     37
CONECT      S5*    2 C5*  P   
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  1H2  2H2  
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*  C3* 2H2* 1H2* 
CONECT      C5*    4 S5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      P      4 S5*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT      H3T    1 O3* 
END
HET    TGP             37
HETNAM     TGP 5'-THIO-2'-DEOXY-GUANOSINE PHOSPHONIC ACID
FORMUL      TGP    C10 H14 N5 O6 P1 S1

RESIDUE   TGT     43
CONECT      C1     4 C2   O6   C7   H1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      C3     4 C2   O10  C4   H3  
CONECT      C4     4 C3   C5   O1   H4  
CONECT      C5     4 C4   S1   O2   C8  
CONECT      C6     4 C7   S1  1H6  2H6  
CONECT      C7     4 C1   C6   O1   C9  
CONECT      C8     3 C5   N1   O3  
CONECT      C9     3 C7   O4   O5  
CONECT      C10    3 C11  O11  O10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      O1     2 C4   C7  
CONECT      O2     2 C5   HO2 
CONECT      O3     1 C8  
CONECT      O4     1 C9  
CONECT      O5     2 C9   HO5 
CONECT      O6     2 C1   P1  
CONECT      O7     2 P1   HO7 
CONECT      O8     1 P1  
CONECT      O9     2 P1   HO9 
CONECT      O10    2 C3   C10 
CONECT      O11    1 C10 
CONECT      N1     3 C8  1HN1 2HN1 
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      P1     4 O6   O7   O8   O9  
CONECT      S1     2 C5   C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H1     1 C1  
xxCONECT      HO7    1 O7  
xxCONECT      HO9    1 O9  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO2    1 O2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H4     1 C4  
xxCONECT      HO5    1 O5  
END
HET    TGT             43
HETSYN     TGT (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-
HETSYN   2 TGT HYDROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]
HETSYN   3 TGT NONANE-1-CARBOXYLIC ACID
HETNAM     TGT TAGETITOXIN
FORMUL      TGT    C11 H17 N2 O11 P1 S1

RESIDUE   TH1     38
CONECT      C1     4 O5   H1   C7   C2  
CONECT      C2     4 C1   H2   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      O5     2 C1   C5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C7     3 C1   N1   S1  
CONECT      N1     2 C7   C8  
CONECT      C8     3 N1   C9   C13 
CONECT      C9     3 C8   H9   C10 
CONECT      C10    3 C9   C11  C14 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C8   C12  S1  
CONECT      S1     2 C7   C13 
CONECT      C14    4 C10 1H14 2H14 3H14 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
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    TH1             38
HETSYN     TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE
HETNAM     TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE
FORMUL      TH1    C14 H17 N1 O5 S1

RESIDUE   TH2     61
CONECT      C1     4 C2   C10 1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     1 C3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
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 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  O17  H17 
CONECT      O17    3 C17  C20  HA  
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C20    3 O17  O20  C22 
CONECT      O20    1 C20 
CONECT      C21    4 C22  C23 1H21 2H21 
CONECT      C22    4 C20  C21 1H22 2H22 
CONECT      C23    3 C21  O23  O24 
CONECT      O23    1 C23 
CONECT      O24    2 C23  H24 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H4     1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H14    1 C14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HA     1 O17 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
xxCONECT      H24    1 O24 
END
HET    TH2             61
HETSYN     TH2 4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,
HETSYN   2 TH2 17ALPHA)-3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID
HETNAM     TH2 TESTOSTERONE HEMISUCCINATE
FORMUL      TH2    C23 H33 O5

RESIDUE   TH3    126
CONECT      C1     4 C2   C7P 1H1C 2H1C 
CONECT      C2     3 C1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     4 N3   C5  1H4C 2H4C 
CONECT      C5     4 C4   S6  1H5C 2H5C 
CONECT      S6     2 C5   C7  
CONECT      C7     3 S6   O7   C8  
CONECT      O7     1 C7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    1 C21 
CONECT      C7P    4 C1   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  HO1 
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 HOA5 
CONECT      O3A    2 P2A  P1A 
CONECT      P1A    4 O3A  O1A  O2A  O5B 
CONECT      O1A    1 P1A 
CONECT      O2A    2 P1A HOA2 
CONECT      O5B    2 P1A  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  P3B 
CONECT      P3B    4 O3B  O7A  O9A  O8A 
CONECT      O7A    1 P3B 
CONECT      O9A    2 P3B HOA9 
CONECT      O8A    2 P3B HOA8 
CONECT      O4B    2 C4B  C1B 
CONECT      C1B    4 O4B  N9A  C2B  H1B 
CONECT      N9A    3 C1B  C4A  C8A 
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      C2B    4 C3B  C1B  O2B  H2B 
CONECT      O2B    2 C2B HO2A 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H3     1 N3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H71    1 C7P 
CONECT      H72    1 C7P 
CONECT      HN8    1 N8P 
CONECT      H10    1 CAP 
CONECT      HO1    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 
CONECT     HOA5    1 O5A 
CONECT     HOA2    1 O2A 
CONECT     H51A    1 C5B 
CONECT     H52A    1 C5B 
CONECT      H4B    1 C4B 
CONECT      H3B    1 C3B 
CONECT     HOA9    1 O9A 
CONECT     HOA8    1 O8A 
CONECT      H1B    1 C1B 
CONECT      H8A    1 C8A 
CONECT     H61A    1 N6A 
CONECT     H62A    1 N6A 
CONECT      H2A    1 C2A 
CONECT      H2B    1 C2B 
CONECT     HO2A    1 O2B 
END
HET    TH3            126
HETNAM     TH3 TRANS DELTA2 PALMITENOYL-COENZYMEA
FORMUL      TH3    C37 H61 N7 O17 P3 S1

RESIDUE   THA     29
CONECT      C1     3 C2   C6   H1  
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   H6  
CONECT      N7     2 C3   C8  
CONECT      C8     3 N7   C9   C11 
CONECT      C9     3 C8   C10  C14 
CONECT      C10    3 C4   C9   N15 
CONECT      C11    4 C8   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C9   C13 1H14 2H14 
CONECT      N15    3 C10 1HN5 2HN5 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1HN5    1 N15 
CONECT     2HN5    1 N15 
END
HET    THA             29
HETNAM     THA TACRINE
FORMUL      THA    C13 H14 N2

RESIDUE   THB     32
CONECT      N1     2 C2   C8A 
CONECT      N2     3 C2  1HN2 2HN2 
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     3 C8A  C7   H8  
CONECT      C7     4 N8   C6  1H7  2H7  
CONECT      C6     4 C7   C9   N5   H6  
CONECT      N5     3 C4A  C6   H5  
CONECT      C9     4 C6   C10  O9   H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   C11  O10  H10 
CONECT      O10    2 C10  HO1 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 N3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 N8  
CONECT      H9     1 C9  
CONECT      HO9    1 O9  
CONECT      H10    1 C10 
CONECT      HO1    1 O10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H5     1 N5  
CONECT      H6     1 C6  
END
HET    THB             32
HETSYN     THB 5,6,7,8-TETRAHYDROBIOPTERIN
HETNAM     THB TETRAHYDROBIOPTERIN
FORMUL      THB    C9 H15 N5 O3

RESIDUE   THC     22
CONECT      N      3 CA   CN   HN  
CONECT      CN     3 N    ON   CM  
CONECT      ON     1 CN  
CONECT      CM     4 CN  1HM  2HM  3HM  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG1  CG2  HB  
CONECT      OG1    2 CB   HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HG1    1 OG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
END
HET    THC             22
HETNAM     THC N-METHYLCARBONYLTHREONINE
FORMUL      THC    C6 H11 N1 O4

RESIDUE   THD     52
CONECT      N1'    2 C2'  C6' 
CONECT      C2'    3 N1'  CM2  N3' 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 N3'  N4'  C5' 
CONECT      N4'    3 C4' 1H4' 2H4' 
CONECT      C5'    3 C4'  C6'  C7' 
CONECT      C6'    3 N1'  C5'  H6' 
CONECT      C7'    4 C5'  N3  1H7' 2H7' 
CONECT      N3     3 C7'  C2   C4  
CONECT      C2     3 N3   S1   C8  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C4   C6  
CONECT      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   O7  1H7C 2H7C 
CONECT      O7     2 C7   PA  
CONECT      PA     4 O7   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    1 PB  
CONECT      O2B    2 PB  HO2B 
CONECT      O3B    2 PB  HO3B 
CONECT      C8     3 C2   O9   C9  
CONECT      O9     2 C8   H9  
CONECT      C9     4 C8   O10 1H9C 2H9C 
CONECT      O10    2 C9   H10 
CONECT      H6'    1 C6' 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H4'    1 N4' 
CONECT     2H4'    1 N4' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H9     1 O9  
CONECT      H10    1 O10 
CONECT     HO1A    1 O1A 
CONECT     HO2B    1 O2B 
CONECT     HO3B    1 O3B 
END
HET    THD             52
HETSYN     THD ({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE
HETNAM     THD 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-
HETNAM   2 THD DIHYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL
HETNAM   3 THD TRIHYDROGEN DIPHOSPHATE
FORMUL      THD    C14 H22 N4 O9 P2 S1

RESIDUE   THE     16
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     3 C3   O4   O5  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     1 C4  
CONECT      O5     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
END
HET    THE             16
HETNAM     THE THREONATE ION
FORMUL      THE    C4 H7 O5 1-

RESIDUE   THF     57
CONECT      N1     3 C2   C8A  HN1 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
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   H6  
CONECT      C7     3 C6   N8   H7  
CONECT      N8     2 C7   C8A 
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   N10 1H9  2H9  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      CP1    4 N5   O3  1HCP 2HCP 
CONECT      O3     2 CP1  HO3 
CONECT      HN1    1 N1  
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
CONECT     1HCP    1 CP1 
CONECT     2HCP    1 CP1 
CONECT      HO3    1 O3  
END
HET    THF             57
HETNAM     THF 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID
FORMUL      THF    C20 H23 N7 O7

RESIDUE   THG     55
CONECT      N3     3 C2   C4   HN3 
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   HN8 
CONECT      C7     4 N8   C6  1HC7 2HC7 
CONECT      C6     4 C7   N5   C9   HC6 
CONECT      N5     3 C4A  C6   HN5 
CONECT      C9     4 C6   N10 1HC9 2HC9 
CONECT      N10    3 C9   C4'  H10 
CONECT      C4'    3 N10  C3'  C5' 
CONECT      C3'    3 C4'  C2'  HC3 
CONECT      C2'    3 C3'  C1'  HC2 
CONECT      C1'    3 C2'  C6'  C11 
CONECT      C6'    3 C1'  C5' 1HC6 
CONECT      C5'    3 C4'  C6'  HC5 
CONECT      C11    3 C1'  N    O11 
CONECT      N      3 C11  CA   HN  
CONECT      CA     4 N    C    CB   HCA 
CONECT      C      3 CA   OX2  OX1 
CONECT      OX2    2 C    HX2 
CONECT      OX1    1 C   
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     4 CB   CD  1HCG 2HCG 
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HE2 
CONECT      O11    1 C11 
CONECT      O4     1 C4  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HN5    1 N5  
CONECT      HN8    1 N8  
CONECT      HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      H10    1 N10 
CONECT      HC2    1 C2' 
CONECT      HC3    1 C3' 
CONECT      HC5    1 C5' 
CONECT     1HC6    1 C6' 
CONECT      HN     1 N   
CONECT      HCA    1 CA  
xxCONECT      HX2    1 OX2 
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
xxCONECT      HE2    1 OE2 
END
HET    THG             55
HETNAM     THG (6S)-5,6,7,8-TETRAHYDROFOLATE
FORMUL      THG    C19 H23 N7 O6

RESIDUE   THH     58
CONECT      OE1    2 HE1  CD  
CONECT      CD     3 OE1  OE2  CG  
CONECT      OE2    1 CD  
CONECT      CG     4 CD  1HG  2HG   CB  
CONECT      CB     4 CG  1HB  2HB   CA  
CONECT      CA     4 CB   HA   N    CT  
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      N      3 CA   HN   C   
CONECT      C      3 N    O    C12 
CONECT      O      1 C   
CONECT      C12    3 C    C17  C13 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  N10 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C12  C16  H17 
CONECT      N10    3 C15  H10  C9  
CONECT      C9     4 N10 1H9  2H9   C6  
CONECT      C6     4 C9   H6   N5   C7  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C8A  HN8 
CONECT      C8A    3 N8   C4A  N1  
CONECT      N1     2 C8A  C2  
CONECT      C4A    3 C8A  N5   C4  
CONECT      N5     3 C6   C4A  C11 
CONECT      C11    4 N5  1H11 2H11 3H11 
CONECT      C4     3 C4A  N3   O4  
CONECT      O4     2 C4   HO4 
CONECT      N3     2 C4   C2  
CONECT      C2     3 N1   N3   NA2 
CONECT      NA2    3 C2  1HA2 2HA2 
CONECT      HE1    1 OE1 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H10    1 N10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H6     1 C6  
CONECT      HO4    1 O4  
CONECT     1HA2    1 NA2 
CONECT     2HA2    1 NA2 
CONECT      HN8    1 N8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
xxCONECT      HO2    1 O2  
END
HET    THH             58
HETSYN     THH 5-METHYLTETRAHYDROFOLATE
HETNAM     THH N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-
HETNAM   2 THH TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-
HETNAM   3 THH GLUTAMIC ACID
FORMUL      THH    C20 H25 N7 O6

RESIDUE   THI     32
CONECT      S1     2 C2   C12 
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C5   C12 
CONECT      C5     3 N4   C6   O5  
CONECT      O5     1 C5  
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 S1   N4   C11  C1' 
CONECT      C1'    3 C12  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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    THI             32
HETNAM     THI THIAZOLO-3-PHENYLISOINDOL-1-ONE
FORMUL      THI    C16 H13 N1 O1 S1

RESIDUE   THJ      5
CONECT      S1     4 O1   O2   O3   S2  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      O3     1 S1  
CONECT      S2     1 S1  
END
HET    THJ              5
HETSYN     THJ THIOSULFATE
HETNAM     THJ TETRATHIONATE
FORMUL      THJ    O3 S2 2-

RESIDUE   THK     56
CONECT      N1     3 C2   C6   C7  
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   C20  O19 
CONECT      O19    2 C4   HO9 
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C7     4 N1   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C12  S51  S58 
CONECT      C12    3 C10  C13  C17 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  F18 
CONECT      F18    1 C15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C12  C16  H17 
CONECT      C20    3 C4   C21  C25 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24 CL6  
CONECT     CL6     1 C23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C20  C24  H25 
CONECT      S51    2 C10  C52 
CONECT      C52    4 S51  C55 1H52 2H52 
CONECT      C55    4 C52  S58 1H55 2H55 
CONECT      S58    2 C10  C55 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      HO9    1 O19 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
END
HET    THK             56
HETNAM     THK 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]
HETNAM   2 THK DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
FORMUL      THK    C23 H27 N1 O1 CL1 F1 S2

RESIDUE   THL     55
CONECT      N      3 CA   HN   C   
CONECT      CA     4 N    CB   HA   CT  
CONECT      C      3 N    O    C11 
CONECT      O      1 C   
CONECT      C4     3 N3   C4A  O4  
CONECT      O4     1 C4  
CONECT      C4A    3 C4   N5   C8A 
CONECT      N5     3 C4A  C6   HN5 
CONECT      C6     4 N5   C9   H6   C7  
CONECT      C7     4 C6   N8  1H7  2H7  
CONECT      N8     3 C7   C8A  HN8 
CONECT      C8A    3 C4A  N8   N1  
CONECT      C9     4 C6   N10 1H9  2H9  
CONECT      N10    3 C9   C14  H10 
CONECT      C11    3 C    C16  C12 
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      NA2    3 C2  1HA2 2HA2 
CONECT      N3     2 C4   C2  
CONECT      N1     3 C8A  HN1  C2  
CONECT      C2     3 NA2  N3   N1  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    2 CD   HE1 
CONECT      OE2    1 CD  
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
xxCONECT      HE1    1 OE1 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT      HN     1 N   
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H10    1 N10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H6     1 C6  
CONECT      HN5    1 N5  
CONECT      HN1    1 N1  
CONECT     1HA2    1 NA2 
CONECT     2HA2    1 NA2 
CONECT      HN8    1 N8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
xxCONECT      HO2    1 O2  
END
HET    THL             55
HETSYN     THL TETRAHYDROFOLIC ACID; TETRAHYDROFOLATE; 5,6,7,8-
HETSYN   2 THL TETRAHYDROFOLIC ACID
HETNAM     THL N-[4-({[(6S)-2-AMINO-4-OXO-1,4,5,6,7,8-
HETNAM   2 THL HEXAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-
HETNAM   3 THL GLUTAMIC ACID
FORMUL      THL    C19 H23 N7 O6

RESIDUE   THM     31
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5M 
CONECT      C5M    4 C5  1HM5 2HM5 3HM5 
CONECT      C6     3 N1   C5   H6  
CONECT     *HO5    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
CONECT      H6     1 C6  
END
HET    THM             31
HETSYN     THM DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE
HETNAM     THM THYMIDINE
FORMUL      THM    C10 H14 N2 O5

RESIDUE   THN     37
CONECT      S1     2 C2   C6  
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     3 C2   C3'  C4  
CONECT      C3'    3 C3  1H3' 2H3' 
CONECT      C4     4 C3   C4'  N5   H4  
CONECT      C4'    3 C4   O4A  O4B 
CONECT      O4A    2 C4'  HO4 
CONECT      O4B    1 C4' 
CONECT      N5     2 C4   C6  
CONECT      C6     3 S1   N5   C7  
CONECT      C7     4 C6   C8   N10  H7  
CONECT      C8     3 C7   O9A  O9B 
CONECT      O9A    1 C8  
CONECT      O9B    2 C8   HO9 
CONECT      N10    3 C7   C11  H10 
CONECT      C11    3 N10  O12  C13 
CONECT      O12    1 C11 
CONECT      C13    4 C11  C14 1H13 2H13 
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      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H10    1 N10 
CONECT      H7     1 C7  
CONECT      H4     1 C4  
xxCONECT      HO9    1 O9B 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
xxCONECT      HO4    1 O4A 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
END
HET    THN             37
HETSYN     THN HYDROLYZED CEPHALOTHIN
HETNAM     THN 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-
HETNAM   2 THN METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC
HETNAM   3 THN ACID
FORMUL      THN    C14 H14 N2 O5 S2

RESIDUE   THO     18
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   OG1  CG2  HB  
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      OG1    2 CB   HG1 
CONECT      C      4 CA   O   1H   2H   
CONECT      O      2 C    HO  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT      HG1    1 OG1 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HO     1 O   
END
HET    THO             18
HETNAM     THO REDUCED THREONINE
FORMUL      THO    C4 H11 N1 O2

RESIDUE   THP     41
CONECT      P2     4 O4P  O5P  O6P  O5* 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT      P1     4 O1P  O2P  O3P  O3* 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O5*    2 P2   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 P1   C3* 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5M 
CONECT      C5M    4 C5  1H5  2H5  3H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     1H5     1 C5M 
CONECT     2H5     1 C5M 
CONECT     3H5     1 C5M 
CONECT      H6     1 C6  
END
HET    THP             41
HETNAM     THP THYMIDINE-3',5'-DIPHOSPHATE
FORMUL      THP    C10 H16 N2 O11 P2

RESIDUE   THQ     23
CONECT      N1     2 C1   C3  
CONECT      C1     3 N1   S1  1H1  
CONECT      S1     2 C1   C2  
CONECT      C2     3 S1   C3   C4  
CONECT      C3     3 N1   C2   CM3 
CONECT      CM3    4 C3  1HM3 2HM3 3HM3 
CONECT      C4     4 C2   C5  1HC4 2HC4 
CONECT      C5     4 C4   O7  1HC5 2HC5 
CONECT      O7     2 C5   P   
CONECT      P      4 O7   O8   O9   O10 
CONECT      O8     1 P   
CONECT      O9     2 P   1H9  
CONECT      O10    2 P   1H10 
CONECT     1H1     1 C1  
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
xxCONECT     1H10    1 O10 
xxCONECT     1H9     1 O9  
END
HET    THQ             23
HETNAM     THQ PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL]
HETNAM   2 THQ ESTER
FORMUL      THQ    C6 H10 N1 O4 P1 S1

RESIDUE   THR     17
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   OG1  CG2  HB  
CONECT      OG1    2 CB   HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HG1    1 OG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
END
HET    THR             17
HETNAM     THR THREONINE
FORMUL      THR    C4 H9 N1 O3

RESIDUE   THS     36
CONECT      P      4 O5*  O1P  S2P  S3P 
CONECT      O1P    1 P   
CONECT      S2P    2 P   2HSP 
CONECT      S3P    2 P   3HSP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5M 
CONECT      C5M    4 C5  1HM5 2HM5 3HM5 
CONECT      C6     3 N1   C5   H6  
CONECT     2HSP    1 S2P 
CONECT     3HSP    1 S3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
CONECT      H6     1 C6  
END
HET    THS             36
HETNAM     THS THYMIDINE-5'-(DITHIO)PHOSPHATE
FORMUL      THS    C10 H15 N2 O6 P1 S2

RESIDUE   THT     63
CONECT      C1     4 C2  1HC1 2HC1 3HC1 
CONECT      C2     3 C1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4  1HN3 
CONECT      C4     4 N3   C5  1HC4 2HC4 
CONECT      C5     4 C4   S6  1HC5 2HC5 
CONECT      S6     2 C5   C7  
CONECT      C7     3 S6   O7   C8  
CONECT      O7     1 C7  
CONECT      C8     4 C7   C9  1HC8 2HC8 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT     1HN3    1 N3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    THT             63
HETSYN     THT C16-FATTY-ACYL-SUBSTRATE-MIMIC
HETNAM     THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER
FORMUL      THT    C20 H39 N1 O2 S1

RESIDUE   THU     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     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      HN3    1 N3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
END
HET    THU             30
HETNAM     THU TETRAHYDRODEOXYURIDINE
FORMUL      THU    C9 H14 N2 O5

RESIDUE   THV     57
CONECT      O2B    2 PB   H2B 
CONECT      PB     4 O2B  O3B  O1B  O3A 
CONECT      O3B    2 PB   H3B 
CONECT      O1B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5G 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
CONECT      O5G    2 PA   C5B 
CONECT      C5B    4 O5G  C5A 1H5B 2H5B 
CONECT      C5A    4 C5B  C5  1H5A 2H5A 
CONECT      C5     3 C5A  C4   S1  
CONECT      C4     3 C5   C4A  N3  
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      S1     2 C5   C2  
CONECT      C2     3 S1   C8   N3  
CONECT      C8     3 C2   O9   C9  
CONECT      O9     2 C8   H9  
CONECT      C9     4 C8   C10  C11  HA  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      N3     3 C4   C2   C35 
CONECT      C35    4 N3   C5* 1H35 2H35 
CONECT      C5*    3 C35  C6*  C4* 
CONECT      C6*    3 C5*  N1*  H6* 
CONECT      N1*    2 C6*  C2* 
CONECT      C2*    3 N1*  C2A  N3* 
CONECT      C2A    4 C2* 1H2A 2H2A 3H2A 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 C5*  N3*  N4* 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT      H9     1 O9  
CONECT      HA     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H6*    1 C6* 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
xxCONECT      H1A    1 O1A 
xxCONECT      H2B    1 O2B 
xxCONECT      H3B    1 O3B 
END
HET    THV             57
HETNAM     THV C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE
FORMUL      THV    C16 H26 N4 O8 P2 S1

RESIDUE   THW     58
CONECT      C10    3 C9   H10  C12 
CONECT      C12    3 C10  C14  H12 
CONECT      C14    3 C12  C13  H14 
CONECT      C13    3 C14  C11  H13 
CONECT      C11    3 C13  C9   H11 
CONECT      C9     3 C10  C11  C8  
CONECT      C8     3 C9   O9   C2  
CONECT      O9     2 C8   H9  
CONECT      C2     3 C8   S1   N3  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C5A  C4  
CONECT      C5A    4 C5   C5B 1H5A 2H5A 
CONECT      C5B    4 C5A  O5G 1H5B 2H5B 
CONECT      O5G    2 C5B  PA  
CONECT      PA     4 O5G  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      C4     3 C5   C4A  N3  
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      N3     3 C2   C4   C35 
CONECT      C35    4 N3   C5* 1H35 2H35 
CONECT      C5*    3 C35  C6*  C4* 
CONECT      C6*    3 C5*  N1*  H6* 
CONECT      N1*    2 C6*  C2* 
CONECT      C2*    3 N1*  C2A  N3* 
CONECT      C2A    4 C2* 1H2A 2H2A 3H2A 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 C5*  N3*  N4* 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT      H11    1 C11 
CONECT      H9     1 O9  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H6*    1 C6* 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
xxCONECT      H3B    1 O3B 
END
HET    THW             58
HETNAM     THW C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE
FORMUL      THW    C19 H24 N4 O8 P2 S1

RESIDUE   THX    126
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      C10    4 C11 1H10 2H10  C9  
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  N4  1H12 2H12 
CONECT      C13    3 C14  O6   N4  
CONECT      C14    3 C13  N5   C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C21  C17 
CONECT      C17    3 C16  C18  N5  
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  H19 
CONECT      C2     3 N1   O2   N3  
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C20    3 C19  N6   C21 
CONECT      C21    3 C16  C20  C22 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22 1H23 2H23  N6  
CONECT      C24    3 C25  O7   N6  
CONECT      C25    3 C24  N7   C26 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C26  C32  C28 
CONECT      C28    3 C27  C29  N7  
CONECT      C29    3 C28  C30  H29 
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  N8   C32 
CONECT      C32    3 C27  C31  C33 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33 1H34 2H34  N8  
CONECT      C35    3 C36  O8   N8  
CONECT      C36    3 C35  N9   C37 
CONECT      C37    3 C36  C38  H37 
CONECT      C38    3 C37  C43  C39 
CONECT      C39    3 C38  C40  N9  
CONECT      C4     3 N3   O4   C5  
CONECT      C4*    4 C3*  C5*  H4*  O4* 
CONECT      C40    3 C39  C41  H40 
CONECT      C41    3 C40  C42  H41 
CONECT      C42    3 C41  N10  C43 
CONECT      C43    3 C38  C42  C44 
CONECT      C44    4 C43  C45 1H44 2H44 
CONECT      C45    4 C44 1H45 2H45  N10 
CONECT      C46    3 N15  O9   N10 
CONECT      C5     3 C4   C6   C5M 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 C5   N1   H6  
CONECT      C7     4 C8  1H7  2H7   O3P 
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C10  C8  1H9  2H9  
CONECT      N1     3 C1*  C2   C6  
CONECT      N10    3 C42  C45  C46 
CONECT      N15    3 C46 1H15 2H15 
CONECT      N3     3 C2   C4   H3  
CONECT      N4     3 C12  C13  HN4 
CONECT      N5     3 C14  C17  HN5 
CONECT      N6     3 C20  C23  C24 
CONECT      N7     3 C25  C28  HN7 
CONECT      N8     3 C31  C34  C35 
CONECT      N9     3 C36  C39  HN9 
CONECT      O1P    1 P   
CONECT      O2     1 C2  
CONECT      O2P    2 P   2HOP 
CONECT      O3*    2 C3* 3HO* 
CONECT      O3P    2 C7   P   
CONECT      O4     1 C4  
CONECT      O4*    2 C1*  C4* 
CONECT      O5*    2 C5*  P   
CONECT      O6     1 C13 
CONECT      O7     1 C24 
CONECT      O8     1 C35 
CONECT      O9     1 C46 
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      H1*    1 C1* 
CONECT      H15    1 C15 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H26    1 C26 
CONECT      H29    1 C29 
CONECT      H3     1 N3  
CONECT      H3*    1 C3* 
CONECT      H30    1 C30 
CONECT      H37    1 C37 
CONECT      H4*    1 C4* 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT      H6     1 C6  
CONECT      HN4    1 N4  
CONECT      HN5    1 N5  
CONECT      HN7    1 N7  
CONECT      HN9    1 N9  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT     1H15    1 N15 
CONECT     1H2*    1 C2* 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H44    1 C44 
CONECT     1H45    1 C45 
CONECT     1H5*    1 C5* 
CONECT     1H5M    1 C5M 
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H10    1 C10 
CONECT     2H11    1 C11 
CONECT     2H12    1 C12 
CONECT     2H15    1 N15 
CONECT     2H2*    1 C2* 
CONECT     2H22    1 C22 
CONECT     2H23    1 C23 
CONECT     2H33    1 C33 
CONECT     2H34    1 C34 
CONECT     2H44    1 C44 
CONECT     2H45    1 C45 
CONECT     2H5*    1 C5* 
CONECT     2H5M    1 C5M 
CONECT     2H7     1 C7  
CONECT     2H8     1 C8  
CONECT     2H9     1 C9  
CONECT     3H5M    1 C5M 
xxCONECT     2HOP    1 O2P 
CONECT     3HO*    1 O3* 
END
HET    THX            126
HETSYN     THX CDPI3
HETNAM     THX PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8-
HETNAM   2 THX TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8-
HETNAM   3 THX TETRAHYDRO-3,6-DIAZA-AS-INDOCENE-2-CARBONYL]-3,6,7,8-
HETNAM   4 THX TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)-
HETNAM   5 THX HEXYL ESTER 5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-
HETNAM   6 THX PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL ESTER
FORMUL      THX    C50 H53 N10 O12 P1

RESIDUE   THY     60
CONECT      O2B    2 PB   H2B 
CONECT      PB     4 O2B  O3B  O1B  O3A 
CONECT      O3B    2 PB   H3B 
CONECT      O1B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5G 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H3A 
CONECT      O5G    2 PA   C5B 
CONECT      C5B    4 O5G  C5A 1H5B 2H5B 
CONECT      C5A    4 C5B  C5  1H5A 2H5A 
CONECT      C5     3 C5A  C4   S1  
CONECT      C4     3 C5   C4A  N3  
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      S1     2 C5   C2  
CONECT      C2     3 S1   C8   N3  
CONECT      C8     3 C2   O9   C9  
CONECT      O9     2 C8   H9  
CONECT      C9     4 C8   C11  C10  HA  
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      C10    4 C9   C12 1H10 2H10 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      N3     3 C4   C2   C35 
CONECT      C35    4 N3   C5* 1H35 2H35 
CONECT      C5*    3 C35  C6*  C4* 
CONECT      C6*    3 C5*  N1*  H6* 
CONECT      N1*    2 C6*  C2* 
CONECT      C2*    3 N1*  C2A  N3* 
CONECT      C2A    4 C2* 1H2A 2H2A 3H2A 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 C5*  N3*  N4* 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT      H9     1 O9  
CONECT      HA     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H6*    1 C6* 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
xxCONECT      H2B    1 O2B 
xxCONECT      H3B    1 O3B 
xxCONECT      H3A    1 O2A 
END
HET    THY             60
HETNAM     THY C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE
FORMUL      THY    C17 H28 N4 O8 P2 S1

RESIDUE   THZ     14
CONECT      C1     3 N1   S1   H1  
CONECT      N1     2 C1   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   S1  
CONECT      S1     2 C1   C7  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    THZ             14
HETNAM     THZ BENZOTHIAZOLE
FORMUL      THZ    C7 H5 N1 S1

RESIDUE   TI1     54
CONECT      SG     2 CA1  HS  
CONECT      CA1    4 SG   CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    4 CG1  CE1 1HD1 2HD1 
CONECT      CE1    4 CD1  CF1 1HE1 2HE1 
CONECT      CF1    4 CE1 1HF1 2HF1 3HF1 
CONECT      C1     3 CA1  O1   N2  
CONECT      O1     1 C1  
CONECT      N2     3 C1   CA2  HN2 
CONECT      CA2    4 N2   CB2  C2   HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    3 CB2  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  HZ2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   CB3  C3   HA3 
CONECT      CB3    4 CA3 1HB3 2HB3 3HB3 
CONECT      C3     3 CA3  O3   OXT 
CONECT      O3     1 C3  
CONECT      OXT    2 C3   HXT 
CONECT      HS     1 SG  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HE1    1 CE1 
CONECT     2HE1    1 CE1 
CONECT     1HF1    1 CF1 
CONECT     2HF1    1 CF1 
CONECT     3HF1    1 CF1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD3    1 CD3 
CONECT      HE3    1 CE3 
CONECT      HZ2    1 CZ2 
CONECT      HE4    1 CE4 
CONECT      HD4    1 CD4 
CONECT      HN3    1 N3  
CONECT      HA3    1 CA3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     3HB3    1 CB3 
xxCONECT      HXT    1 OXT 
END
HET    TI1             54
HETNAM     TI1 [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA
FORMUL      TI1    C19 H28 N2 O4 S1

RESIDUE   TI2     63
CONECT      SG     2 CA1  HS  
CONECT      CA1    4 SG   CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
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      C1     3 CA1  O1   N2  
CONECT      O1     1 C1  
CONECT      N2     3 C1   CA2  HN2 
CONECT      CA2    4 N2   CB2  C2   HA2 
CONECT      CB2    4 CA2  CG2 1HB2 2HB2 
CONECT      CG2    3 CB2  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  HZ2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   CB3  C3   HA3 
CONECT      CB3    4 CA3  CG3 1HB3 2HB3 
CONECT      CG3    3 CB3  CD5  CD6 
CONECT      CD5    3 CG3  CE5  HD5 
CONECT      CE5    3 CD5  CZ3  HE5 
CONECT      CD6    3 CG3  CE6  HD6 
CONECT      CE6    3 CD6  CZ3  HE6 
CONECT      CZ3    3 CE5  CE6  OH  
CONECT      OH     2 CZ3  HO  
CONECT      C3     3 CA3  O3   OXT 
CONECT      O3     1 C3  
CONECT      OXT    2 C3   HXT 
CONECT      HS     1 SG  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HZ1    1 CZ1 
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD3    1 CD3 
CONECT      HE3    1 CE3 
CONECT      HZ2    1 CZ2 
CONECT      HE4    1 CE4 
CONECT      HD4    1 CD4 
CONECT      HN3    1 N3  
CONECT      HA3    1 CA3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT      HD5    1 CD5 
CONECT      HE5    1 CE5 
CONECT      HO     1 OH  
CONECT      HE6    1 CE6 
CONECT      HD6    1 CD6 
xxCONECT      HXT    1 OXT 
END
HET    TI2             63
HETNAM     TI2 (2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR
FORMUL      TI2    C27 H28 N2 O5 S1

RESIDUE   TI3     53
CONECT      SG     2 CA1  HS  
CONECT      CA1    4 SG   CB1  C1   HA1 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
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      C1     3 CA1  O1   N2  
CONECT      O1     1 C1  
CONECT      N2     3 C1   CA2  HN2 
CONECT      CA2    4 N2   C2  1HA2 2HA2 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CD3  CA3 
CONECT      CD3    4 N3   CG3  CG4  HD3 
CONECT      CA3    4 N3   CB3  C3   HA3 
CONECT      CB3    4 CA3  CG3 1HB3 2HB3 
CONECT      CG3    4 CD3  CB3 1HG3 2HG3 
CONECT      CG4    3 CD3  CD4  CD5 
CONECT      CD5    3 CG4  CE5  HD5 
CONECT      CD4    3 CG4  CE4  HD4 
CONECT      CE5    3 CD5  CZ3  HE5 
CONECT      CE4    3 CD4  CZ3  HE4 
CONECT      CZ3    3 CE5  CE4  HZ3 
CONECT      C3     3 CA3  O3   OXT 
CONECT      O3     1 C3  
CONECT      OXT    2 C3   HXT 
CONECT      HS     1 SG  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HZ1    1 CZ1 
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT      HN2    1 N2  
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT      HA3    1 CA3 
CONECT     1HB3    1 CB3 
CONECT     2HB3    1 CB3 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT      HD3    1 CD3 
CONECT      HD5    1 CD5 
CONECT      HE5    1 CE5 
CONECT      HZ3    1 CZ3 
CONECT      HE4    1 CE4 
CONECT      HD4    1 CD4 
xxCONECT      HXT    1 OXT 
END
HET    TI3             53
HETSYN     TI3 RB106
HETNAM     TI3 [(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-
HETNAM   2 TI3 PHENYLPROLINE)
FORMUL      TI3    C22 H24 N2 O4 S1

RESIDUE   TIA     28
CONECT      S1     2 C2   C5  
CONECT      C2     3 S1   N3   C1* 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   C6  
CONECT      C5     3 S1   C4   H5  
CONECT      C6     3 C4   O6   N6  
CONECT      O6     1 C6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C1*    4 C2   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* *HO2 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4* 1H5* 2H5* 3H5* 
CONECT      H5     1 C5  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     3H5*    1 C5* 
END
HET    TIA             28
HETNAM     TIA 2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE
FORMUL      TIA    C9 H12 N2 O4 S1

RESIDUE   TIB     41
CONECT      N1     3 C2   C11  C12 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   N4   C14  H3  
CONECT      N4     3 C3   C5   C15 
CONECT      C5     4 N4   C13 1H5  2H5  
CONECT      C6     3 C7   C13  H6  
CONECT      C7     3 C6   C8  CL7  
CONECT     CL7     1 C7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   N10  C12 
CONECT      N10    3 C9   C11  H10 
CONECT      C11    3 N1   N10  S11 
CONECT      S11    1 C11 
CONECT      C12    3 N1   C9   C13 
CONECT      C13    3 C5   C6   C12 
CONECT      C14    4 C3  1H14 2H14 3H14 
CONECT      C15    4 N4   C16 1H15 2H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  C19 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H10    1 N10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    TIB             41
HETNAM     TIB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-
HETNAM   2 TIB TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TIB    C16 H20 N3 CL1 S1

RESIDUE   TIH     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD   SD  
CONECT      CD     3 CG   CE1  HD  
CONECT      CE1    3 CD   CE2  HE1 
CONECT      CE2    3 CE1  SD   HE2 
CONECT      SD     2 CG   CE2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD     1 CD  
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
END
HET    TIH             20
HETNAM     TIH BETA(2-THIENYL)ALANINE
FORMUL      TIH    C7 H9 N1 O2 S1

RESIDUE   TIN     84
CONECT      C1     4 C2   C6  1HC1 2HC1 
CONECT      C2     4 C1   C3  1HC2 2HC2 
CONECT      C3     4 C2   C4   C17  HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C1   C5  1HC6 2HC6 
CONECT      C17    4 C3   C19 1H17 2H17 
CONECT      C19    4 C17  N2  1H19 2H19 
CONECT      N2     3 C19  C25  C38 
CONECT      C25    4 N2   C26 1H25 2H25 
CONECT      C26    4 C25  C29 1H26 2H26 
CONECT      C29    4 C26  C32 1H29 2H29 
CONECT      C32    4 C29 1H32 2H32 3H32 
CONECT      C38    4 N2   C40 1H38 2H38 
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  C51 
CONECT      C47    3 C40  C46 HC47 
CONECT      C51    3 C46  C52  C56 
CONECT      C52    3 C51  C53  C7  
CONECT      C53    3 C52  C54 HC53 
CONECT      C54    3 C53  C55 HC54 
CONECT      C55    3 C54  C56 HC55 
CONECT      C56    3 C51  C55 HC56 
CONECT      C65    3 C45  O67  N1  
CONECT      C66    4 C68  N1   C74 HC66 
CONECT      O67    1 C65 
CONECT      C68    3 C66  O69  O70 
CONECT      O69    2 C68 HO69 
CONECT      O70    1 C68 
CONECT      N1     3 C65  C66  HN1 
CONECT      C74    4 C66  C76 1H74 2H74 
CONECT      C76    4 C74  S1  1H76 2H76 
CONECT      S1     2 C76  C82 
CONECT      C82    4 S1  1H82 2H82 3H82 
CONECT      C7     4 C52 1HC7 2HC7 3HC7 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     HC43    1 C43 
CONECT     HC44    1 C44 
CONECT     HC47    1 C47 
CONECT     HC53    1 C53 
CONECT     HC54    1 C54 
CONECT     HC55    1 C55 
CONECT     HC56    1 C56 
CONECT     HC66    1 C66 
xxCONECT     HO69    1 O69 
CONECT     1H74    1 C74 
CONECT     2H74    1 C74 
CONECT     1H76    1 C76 
CONECT     2H76    1 C76 
CONECT     1H82    1 C82 
CONECT     2H82    1 C82 
CONECT     3H82    1 C82 
CONECT      HN1    1 N1  
END
HET    TIN             84
HETNAM     TIN 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-
HETNAM   2 TIN METHYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-
HETNAM   3 TIN BUTYRIC ACID
FORMUL      TIN    C32 H46 N2 O3 S1

RESIDUE   TIO     32
CONECT      SG1    2 HG   CB1 
CONECT      CB1    4 SG1 1HB1 2HB1  CA1 
CONECT      CA1    4 CB1 1HA1  C    CB2 
CONECT      C      3 CA1  O    N   
CONECT      O      1 C   
CONECT      CB2    4 CA1  CG2 1HB2 2HB2 
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  HZ  
CONECT      N      3 C    CA2  HN  
CONECT      CA2    4 N   1HA2 2HA2  C1  
CONECT      C1     3 CA2  O1   OH  
CONECT      O1     1 C1  
CONECT      OH     2 C1  1HOH 
CONECT      HG     1 SG1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HA1    1 CA1 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT      HN     1 N   
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     1HOH    1 OH  
END
HET    TIO             32
HETSYN     TIO THIORPHAN
HETNAM     TIO (2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE
FORMUL      TIO    C12 H15 N1 O3 S1

RESIDUE   TIT     91
CONECT      C22    3 C23  C27  C21 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26 BR   
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C22  C26  H27 
CONECT      C21    4 C22  O07 1H21 2H21 
CONECT      C20    4 O07  C08 1H20 2H20 
CONECT      O07    2 C21  C20 
CONECT     BR      1 C25 
CONECT      C08    4 C20  C07  N04  H08 
CONECT      C07    4 C08  C06  O04  H07 
CONECT      C06    4 C07  C05 1H06 2H06 
CONECT      C05    3 C06  O03  N03 
CONECT      O03    1 C05 
CONECT      O04    2 C07  HA  
CONECT      N01    3 C01 1H01 2H01 
CONECT      N04    3 C08  C09  H04 
CONECT      N02    3 C02  C03  H02 
CONECT      C02    4 N02  C29  C01  HB  
CONECT      C29    4 C02  C30 1H29 2H29 
CONECT      C30    4 C29  C31  C32  H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C32    4 C30 1H32 2H32 3H32 
CONECT      C01    3 N01  C02  O01 
CONECT      O01    1 C01 
CONECT      N03    3 C05  C04  H03 
CONECT      C04    4 N03  C28  C03  HC  
CONECT      C28    4 C04 1H28 2H28 3H28 
CONECT      C03    3 N02  C04  O02 
CONECT      O02    1 C03 
CONECT      N05    3 C10  C11  H05 
CONECT      C10    4 N05  C17  C09  H10 
CONECT      C17    4 C10  C18  C19  H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C09    3 N04  C10  O05 
CONECT      O05    1 C09 
CONECT      C12    3 C13  C11  N06 
CONECT      C16    3 C15  N06  H16 
CONECT      C15    3 C16  C14  H15 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C15  C13  H14 
CONECT      C11    3 N05  C12  O06 
CONECT      O06    1 C11 
CONECT      N06    2 C12  C16 
CONECT      H23    1 C23 
CONECT      H27    1 C27 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H08    1 C08 
CONECT      H07    1 C07 
CONECT      H04    1 N04 
CONECT     1H06    1 C06 
CONECT     2H06    1 C06 
CONECT      HA     1 O04 
CONECT      H03    1 N03 
CONECT     1H01    1 N01 
CONECT     2H01    1 N01 
CONECT      H02    1 N02 
CONECT      HB     1 C02 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT      HC     1 C04 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H05    1 N05 
CONECT      H10    1 C10 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
END
HET    TIT             91
HETNAM     TIT N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-
HETNAM   2 TIT (PYRIDIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-
HETNAM   3 TIT ALANYL-L-LEUCINAMIDE
FORMUL      TIT    C32 H45 N6 O7 BR1

RESIDUE   TIZ     29
CONECT      O2*    2 C2* HO2* 
CONECT      C2*    4 O2*  C1*  C3*  H2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* HO3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* HO5* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 C2*  O4*  C1M  H1* 
CONECT      C1M    3 C1*  S1J  N1H 
CONECT      N1H    2 C1M  C1L 
CONECT      S1J    2 C1M  C1F 
CONECT      C1F    3 S1J  C1L  H1F 
CONECT      C1L    3 N1H  C1F  C1K 
CONECT      C1K    3 C1L  O1B  N1A 
CONECT      O1B    1 C1K 
CONECT      N1A    3 C1K 1H1A 2H1A 
CONECT     HO2*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     HO3*    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO5*    1 O5* 
CONECT      H1*    1 C1* 
CONECT      H1F    1 C1F 
CONECT     1H1A    1 N1A 
CONECT     2H1A    1 N1A 
END
HET    TIZ             29
HETSYN     TIZ TIAZOFURIN
HETNAM     TIZ (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-
HETNAM   2 TIZ ANHYDRO-D-RIBITOL
FORMUL      TIZ    C9 H12 N2 O5 S1

RESIDUE   TK4     33
CONECT      C1     3 C2   C9   S1  
CONECT      C2     3 C1   C3   N2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C10  H4  
CONECT      C5     3 C6   C10  S5  
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      S1     4 C1   O11  O12  O13 
CONECT      O11    2 S1  1HXT 
CONECT      O12    1 S1  
CONECT      O13    1 S1  
CONECT      N2     3 C2   C21  HN2 
CONECT      C21    3 N2   O2   C22 
CONECT      O2     1 C21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      S5     4 C5   O51  O52  O53 
CONECT      O51    2 S5  2HXT 
CONECT      O52    1 S5  
CONECT      O53    1 S5  
CONECT     1HXT    1 O11 
CONECT     2HXT    1 O51 
CONECT      HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    TK4             33
HETNAM     TK4 2-ACETYLAMINO-NAPTHALENE-1,5-DISULFONIC ACID
FORMUL      TK4    C12 H11 N1 O7 S2

RESIDUE   TKL     44
CONECT      O      2 C    HO  
CONECT      C      4 O    CA  1H   2H   
CONECT      CA     4 C    CB   NT1  HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD1  CD2  HG  
CONECT      CD1    4 CG  1HD1 2HD1 3HD1 
CONECT      CD2    4 CG  1HD2 2HD2 3HD2 
CONECT      NT1    3 CA   CT5  NT2 
CONECT      NT2    2 NT1  NT3 
CONECT      NT3    2 NT2  CT4 
CONECT      CT4    3 NT3  CT5  CT6 
CONECT      CT5    3 NT1  CT4  HT5 
CONECT      CT6    4 CT4  N    CI   HT6 
CONECT      N      3 CT6 1HN  2HN  
CONECT      CI     4 CT6  CJ  1HI  2HI  
CONECT      CJ     4 CI   CK  1HJ  2HJ  
CONECT      CK     4 CJ  CL   1HK  2HK  
CONECT     CL      2 CK   NZ  
CONECT      NZ     3CL   1HNZ 2HNZ 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT      HG     1 CG  
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HO     1 O   
CONECT      HT5    1 CT5 
CONECT      HT6    1 CT6 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT     1HJ     1 CJ  
CONECT     2HJ     1 CJ  
CONECT     1HK     1 CK  
CONECT     2HK     1 CK  
CONECT     1HNZ    1 NZ  
CONECT     2HNZ    1 NZ  
END
HET    TKL             44
HETNAM     TKL (S)-2-(4-((S)-1,5-DIAMINOPENTYL)-1H-1,2,3-TRIAZOL-1-
HETNAM   2 TKL YL)-4-METHYLPENTANOIC ACID
FORMUL      TKL    C12 H25 N5 O1 CL1

RESIDUE   TL       1
CONECT     TL      0
END
HET    TL               1
HETNAM     TL  THALLIUM (I) ION
FORMUL      TL     TL1 1+

RESIDUE   TL1     50
CONECT      N1     2 HN1  C1  
CONECT      C1     3 N1   N2   C2  
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      C2     3 C1   C3   C20 
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   O1   C20 
CONECT      O1     2 C6   C7  
CONECT      C7     4 O1   H7   C8   C19 
CONECT      C8     4 C7  1H8  2H8   O2  
CONECT      O2     2 C8   C9  
CONECT      C9     4 O2   H9   C10  C19 
CONECT      C10    4 C9   H10  O3   C18 
CONECT      O3     2 C10  C11 
CONECT      C11    3 O3   C12  C17 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  C17  C16 
CONECT      C16    3 C15  N3   N4  
CONECT      N3     2 C16  HN3 
CONECT      N4     3 C16 1HN4 2HN4 
CONECT      C17    3 C11  C15  H17 
CONECT      C18    4 C10 1H18 2H18  O4  
CONECT      O4     2 C18  C19 
CONECT      C19    4 C7   C9   O4   H19 
CONECT      C20    3 C2   C6   H20 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
END
HET    TL1             50
HETSYN     TL1 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-
HETSYN   2 TL1 SORBITOL
HETNAM     TL1 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-
HETNAM   2 TL1 DIANHYDRO-D-GLUCITOL
FORMUL      TL1    C20 H22 N4 O4

RESIDUE   TL2     50
CONECT      N      2 HN   C1  
CONECT      C1     3 N    N27  C2  
CONECT      C2     3 C1   C5   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   H4  
CONECT      C5     3 C2   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C4   C6   O8  
CONECT      O8     2 C7   C9  
CONECT      C9     4 O8   H9   C10  C11 
CONECT      C10    4 C9  1H10 2H10  O11 
CONECT      O11    2 C10  C12 
CONECT      C11    4 C9   O15  C12  H11 
CONECT      C12    4 O11  C11  H12  C13 
CONECT      C13    4 C12  H13  O14  C17 
CONECT      O14    2 C13  C18 
CONECT      O15    2 C11  C17 
CONECT      C16    3 C18  H16  C24 
CONECT      C17    4 C13  O15 1H17 2H17 
CONECT      C18    3 O14  C16  C20 
CONECT      C20    3 C18  C26  H20 
CONECT      C21    3 C26  N22  N23 
CONECT      N22    2 C21  H22 
CONECT      N23    3 C21 1H23 2H23 
CONECT      C24    3 C16  H24  C25 
CONECT      C25    3 C24  H25  C26 
CONECT      C26    3 C20  C21  C25 
CONECT      N27    3 C1  1H27 2H27 
CONECT      HN     1 N   
CONECT     1H27    1 N27 
CONECT     2H27    1 N27 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H20    1 C20 
CONECT      H22    1 N22 
CONECT     1H23    1 N23 
CONECT     2H23    1 N23 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H11    1 C11 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    TL2             50
HETSYN     TL2 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,
HETSYN   2 TL2 6-DIANHYDRO-D-SORBITOL
HETNAM     TL2 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-
HETNAM   2 TL2 [AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-
HETNAM   3 TL2 GLUCITOL
FORMUL      TL2    C20 H22 N4 O4

RESIDUE   TL3     50
CONECT      N1     2 HN1  C1  
CONECT      C1     3 N1   N2   C2  
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      C2     3 C1   C20  C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C19  O1  
CONECT      O1     2 C5   C6  
CONECT      C6     4 O1   H6   C7   C18 
CONECT      C7     4 C6  1H7  2H7   O2  
CONECT      O2     2 C7   C8  
CONECT      C8     4 O2   H8   C9   C18 
CONECT      C9     4 C8   H9   O3   C17 
CONECT      O3     2 C9   C10 
CONECT      C10    3 O3   C16  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C15  C14 
CONECT      C14    3 C13  N3   N4  
CONECT      N3     2 C14  HN3 
CONECT      N4     3 C14 1HN4 2HN4 
CONECT      C15    3 C13  C16  H15 
CONECT      C16    3 C10  C15  H16 
CONECT      C17    4 C9  1H17 2H17  O4  
CONECT      O4     2 C17  C18 
CONECT      C18    4 C6   C8   O4   H18 
CONECT      C19    3 C5   C20  H19 
CONECT      C20    3 C2   C19  H20 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      HN3    1 N3  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
END
HET    TL3             50
HETSYN     TL3 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D
HETSYN   2 TL3 -SORBITOL
HETNAM     TL3 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-
HETNAM   2 TL3 DIANHYDRO-D-GLUCITOL
FORMUL      TL3    C20 H22 N4 O4

RESIDUE   TL4     50
CONECT      C4     3 C2   C28  C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C27  O8  
CONECT      O8     2 C7   C9  
CONECT      C9     4 O8   H9   C10  C26 
CONECT      C10    4 C9  1H10 2H10  O11 
CONECT      O11    2 C10  C12 
CONECT      C12    4 O11  H12  C13  C26 
CONECT      C13    4 C12  H13  O14  C24 
CONECT      O14    2 C13  C15 
CONECT      C15    3 O14  C16  C23 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C17  H18  C19 
CONECT      C19    3 C18  C23  C20 
CONECT      C20    3 C19  N21  N22 
CONECT      N21    2 C20  H21 
CONECT      N22    3 C20 1H22 2H22 
CONECT      C23    3 C15  C19  H23 
CONECT      C24    4 C13 1H24 2H24  O25 
CONECT      O25    2 C24  C26 
CONECT      C26    4 C9   C12  O25  H26 
CONECT      C27    3 C7   C28  H27 
CONECT      C28    3 C4   C27  H28 
CONECT      N1     2 HN1  C2  
CONECT      C2     3 C4   N1   N3  
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H23    1 C23 
CONECT      H21    1 N21 
CONECT     1H22    1 N22 
CONECT     2H22    1 N22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H26    1 C26 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
END
HET    TL4             50
HETSYN     TL4 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,
HETSYN   2 TL4 6-DIANHYDRO-D-SORBITOL
HETNAM     TL4 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-
HETNAM   2 TL4 [AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-
HETNAM   3 TL4 GLUCITOL
FORMUL      TL4    C20 H22 N4 O4

RESIDUE   TL5     31
CONECT      O1     1 C1  
CONECT      C1     3 O1   S1   C2  
CONECT      C2     3 C1   C9   C3  
CONECT      C9     4 C2  1H9  2H9  3H9  
CONECT      S1     2 C1   C4  
CONECT      C4     4 S1   C5   C10  C3  
CONECT      C3     3 C2   C4   O2  
CONECT      O2     2 C3   HO2 
CONECT      C10    4 C4  1H10 2H10 3H10 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   C11 
CONECT      C11    4 C6  1H11 2H11 3H11 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C12  H8  
CONECT      C12    4 C8  1H12 2H12 3H12 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HO2    1 O2  
END
HET    TL5             31
HETNAM     TL5 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-
HETNAM   2 TL5 1,3-DIENYL]THIOPHEN-2(5H)-ONE
FORMUL      TL5    C12 H16 O2 S1

RESIDUE   TL6     25
CONECT      O1     1 C1  
CONECT      C1     3 O1   S1   C2  
CONECT      S1     2 C1   C4  
CONECT      C4     4 S1   C5   C10  C3  
CONECT      C10    4 C4  1H10 2H10 3H10 
CONECT      C3     3 C4   C2   O2  
CONECT      O2     2 C3   HO2 
CONECT      C2     3 C1   C3   C9  
CONECT      C9     4 C2  1H9  2H9  3H9  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7  1H8  2H8  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HO2    1 O2  
END
HET    TL6             25
HETNAM     TL6 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-
HETNAM   2 TL6 DIMETHYLTHIOPHEN-2(5H)-ONE
FORMUL      TL6    C10 H12 O2 S1

RESIDUE   TLA     16
CONECT      O1     1 C1  
CONECT      O11    2 C1   H11 
CONECT      C1     3 O1   O11  C2  
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     3 C3   O4   O41 
CONECT      O4     1 C4  
CONECT      O41    2 C4   H41 
CONECT      H2     1 C2  
CONECT      HA     1 O2  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
CONECT      H11    1 O11 
xxCONECT      H41    1 O41 
END
HET    TLA             16
HETNAM     TLA L(+)-TARTARIC ACID
FORMUL      TLA    C4 H6 O6

RESIDUE   TLB     38
CONECT      O2P    1 P   
CONECT      P      4 O2P  O1P  O3P  O5* 
CONECT      O1P    2 P    H1P 
CONECT      O3P    2 P    H3P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H3  
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  C9* 
CONECT      O3*    2 C3*  H3* 
CONECT      C2*    4 C3*  O2*  H2*  C1* 
CONECT      O2*    2 C2*  C9* 
CONECT      C1*    4 O4*  C2*  N1   H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   HB   C4  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C5M  C6  
CONECT      C5M    4 C5   H6  1H5M 2H5M 
CONECT      C6     3 N1   C5   HA  
CONECT      C9*    4 C3*  O2* 1H9* 2H9* 
CONECT      H3     1 C4* 
CONECT      H6     1 C5M 
xxCONECT      H1P    1 O1P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      HA     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT      HB     1 N3  
CONECT      H3*    1 O3* 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
xxCONECT      H3P    1 O3P 
END
HET    TLB             38
HETNAM     TLB 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'-
HETNAM   2 TLB MONOPHOSPHATE
FORMUL      TLB    C11 H15 N2 O9 P1

RESIDUE   TLC     41
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  O2L  C3*  H2* 
CONECT      O2L    2 C2*  C2L 
CONECT      C3L    4 C2L  C3* 1H3L 2H3L 
CONECT      C2L    4 O2L  C3L 1H2L 2H2L 
CONECT      C3*    4 C4*  C2*  C3L  O3* 
CONECT      O3*    2 C3*  H3T 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3T    1 O3* 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT     1H2L    1 C2L 
CONECT     2H2L    1 C2L 
CONECT     1H3L    1 C3L 
CONECT     2H3L    1 C3L 
END
HET    TLC             41
HETSYN     TLC [3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE
HETNAM     TLC 2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE
FORMUL      TLC    C12 H17 N2 O9 P1

RESIDUE   TLM     28
CONECT      S1     2 C1   C4  
CONECT      C1     3 S1   C2   O1  
CONECT      C2     3 C1   C3   C9  
CONECT      C3     3 C2   C4   O2  
CONECT      C4     4 S1   C3   C5   C10 
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7   C11 
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7  1H8  2H8  
CONECT      O1     1 C1  
CONECT      C9     4 C2  1H9  2H9  3H9  
CONECT      O2     2 C3   HO2 
CONECT      C10    4 C4  1H10 2H10 3H10 
CONECT      C11    4 C6  1H11 2H11 3H11 
CONECT      HO2    1 O2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H5     1 C5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    TLM             28
HETSYN     TLM 4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H
HETSYN   2 TLM -THIOPHEN-2-ONE
HETNAM     TLM THIOLACTOMYCIN
FORMUL      TLM    C11 H14 O2 S1

RESIDUE   TLN     38
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  C6* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  N1   H1*  C2* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   C5M  C4  
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C4     3 C5   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   H3   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      C2*    4 C1*  C3*  O2* 1H2* 
CONECT      O2*    2 C2*  C6* 
CONECT      O3*    2 C3*  H3T 
CONECT      C6*    4 C4*  O2* 1H6* 2H6* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H3     1 N3  
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      H3T    1 O3* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    TLN             38
HETNAM     TLN [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-
HETNAM   2 TLN DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN
HETNAM   3 TLN PHOSPHATE
FORMUL      TLN    C11 H15 N2 O9 P1

RESIDUE   TLP     42
CONECT      N1     3 C1   C9   H1  
CONECT      C1     4 N1   C2   C4   H2  
CONECT      C2     4 C1   O1   C3   H3  
CONECT      O1     2 C2   H4  
CONECT      C3     4 C2   H5   H6   H7  
CONECT      C4     3 C1   O2   O3  
CONECT      O2     2 C4   H8  
CONECT      O3     1 C4  
CONECT      N2     2 C5   C11 
CONECT      C5     3 N2   C6   C7  
CONECT      C6     4 C5   H9   H10  H11 
CONECT      C7     3 C5   O4   C8  
CONECT      O4     2 C7   H12 
CONECT      C8     3 C7   C9   C10 
CONECT      C9     4 N1   C8   H13  H14 
CONECT      C10    3 C8   C11  C12 
CONECT      C11    3 N2   C10  H15 
CONECT      C12    4 C10  O5   H16  H17 
CONECT      O5     2 C12  P1  
CONECT      P1     4 O5   O6   O7   O8  
CONECT      O6     2 P1   H18 
CONECT      O7     2 P1   H19 
CONECT      O8     1 P1  
CONECT      H1     1 N1  
CONECT      H2     1 C1  
CONECT      H3     1 C2  
CONECT      H4     1 O1  
CONECT      H5     1 C3  
CONECT      H6     1 C3  
CONECT      H7     1 C3  
xxCONECT      H8     1 O2  
CONECT      H9     1 C6  
CONECT      H10    1 C6  
CONECT      H11    1 C6  
CONECT      H12    1 O4  
CONECT      H13    1 C9  
CONECT      H14    1 C9  
CONECT      H15    1 C11 
CONECT      H16    1 C12 
CONECT      H17    1 C12 
xxCONECT      H18    1 O6  
xxCONECT      H19    1 O7  
END
HET    TLP             42
HETSYN     TLP N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE
HETNAM     TLP 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-
HETNAM   2 TLP PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID
FORMUL      TLP    C12 H19 N2 O8 P1

RESIDUE   TLX     43
CONECT      N1     3 C2   C9   C1' 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C6   C9  
CONECT      C6     4 N5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 N1   N5   C8   H9  
CONECT      C1'    4 N1   C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3'  N'   H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5'  CM'  H4' 
CONECT      C5'    4 C4' 1H5' 2H5' 3H5' 
CONECT      CM'    4 C4' 1HM' 2HM' 3HM' 
CONECT      N'     3 C2' 1HN' 2HN' 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     3H5'    1 C5' 
CONECT     1HM'    1 CM' 
CONECT     2HM'    1 CM' 
CONECT     3HM'    1 CM' 
CONECT     1HN'    1 N'  
CONECT     2HN'    1 N'  
END
HET    TLX             43
HETNAM     TLX N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A]
HETNAM   2 TLX PYRIMIDINE
FORMUL      TLX    C13 H27 N3

RESIDUE   TM5    108
CONECT      C11    4 S11  C21  O51  H11 
CONECT      S11    2 C11 HS11 
CONECT      C21    4 C11  O21  C31  H21 
CONECT      O21    2 C21 HO21 
CONECT      C31    4 C21  O31  C41  H31 
CONECT      O31    2 C31 HO31 
CONECT      C41    4 C31  O41  C51  H41 
CONECT      O41    2 C41  C12 
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  O61 1H61 2H61 
CONECT      O61    2 C61 HO61 
CONECT      C12    4 O41  C22  O52  H12 
CONECT      C22    4 C12  O22  C32  H22 
CONECT      O22    2 C22 HO22 
CONECT      C32    4 C22  O32  C42  H32 
CONECT      O32    2 C32 HO32 
CONECT      C42    4 C32  C52  S13  H42 
CONECT      C52    4 C42  O52  C62  H52 
CONECT      O52    2 C12  C52 
CONECT      C62    4 C52  O62 1H62 2H62 
CONECT      O62    2 C62 HO62 
CONECT      C13    4 S13  C23  O53  H13 
CONECT      S13    2 C42  C13 
CONECT      C23    4 C13  O23  C33  H23 
CONECT      O23    2 C23 HO23 
CONECT      C33    4 C23  O33  C43  H33 
CONECT      O33    2 C33 HO33 
CONECT      C43    4 C33  O43  C53  H43 
CONECT      O43    2 C43  C14 
CONECT      C53    4 C43  O53  C63  H53 
CONECT      O53    2 C13  C53 
CONECT      C63    4 C53  O63 1H63 2H63 
CONECT      O63    2 C63 HO63 
CONECT      C14    4 O43  C24  O54  H14 
CONECT      C24    4 C14  O24  C34  H24 
CONECT      O24    2 C24 HO24 
CONECT      C34    4 C24  O34  C44  H34 
CONECT      O34    2 C34 HO34 
CONECT      C44    4 C34  C54  S15  H44 
CONECT      C54    4 C44  O54  C64  H54 
CONECT      O54    2 C14  C54 
CONECT      C64    4 C54  O64 1H64 2H64 
CONECT      O64    2 C64 HO64 
CONECT      C15    4 S15  C25  O55  H15 
CONECT      S15    2 C44  C15 
CONECT      C25    4 C15  O25  C35  H25 
CONECT      O25    2 C25 HO25 
CONECT      C35    4 C25  O35  C45  H35 
CONECT      O35    2 C35 HO35 
CONECT      C45    4 C35  O45  C55  H45 
CONECT      O45    2 C45 HO45 
CONECT      C55    4 C45  O55  C65  H55 
CONECT      O55    2 C15  C55 
CONECT      C65    4 C55  O65 1H65 2H65 
CONECT      O65    2 C65 HO65 
CONECT      H11    1 C11 
CONECT     HS11    1 S11 
CONECT      H21    1 C21 
CONECT     HO21    1 O21 
CONECT      H31    1 C31 
CONECT     HO31    1 O31 
CONECT      H41    1 C41 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     HO61    1 O61 
CONECT      H12    1 C12 
CONECT      H22    1 C22 
CONECT     HO22    1 O22 
CONECT      H32    1 C32 
CONECT     HO32    1 O32 
CONECT      H42    1 C42 
CONECT      H52    1 C52 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     HO62    1 O62 
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT     HO23    1 O23 
CONECT      H33    1 C33 
CONECT     HO33    1 O33 
CONECT      H43    1 C43 
CONECT      H53    1 C53 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     HO63    1 O63 
CONECT      H14    1 C14 
CONECT      H24    1 C24 
CONECT     HO24    1 O24 
CONECT      H34    1 C34 
CONECT     HO34    1 O34 
CONECT      H44    1 C44 
CONECT      H54    1 C54 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     HO64    1 O64 
CONECT      H15    1 C15 
CONECT      H25    1 C25 
CONECT     HO25    1 O25 
CONECT      H35    1 C35 
CONECT     HO35    1 O35 
CONECT      H45    1 C45 
CONECT     HO45    1 O45 
CONECT      H55    1 C55 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     HO65    1 O65 
END
HET    TM5            108
HETNAM     TM5 THIO-MALTOPENTAOSE
FORMUL      TM5    C30 H52 O23 S3

RESIDUE   TM6    129
CONECT      O41    2 C12 HO41 
CONECT      C12    4 O41  C22  O52  H12 
CONECT      C22    4 C12  O22  C32  H22 
CONECT      O22    2 C22 HO22 
CONECT      C32    4 C22  O32  C42  H32 
CONECT      O32    2 C32 HO32 
CONECT      C42    4 C32  C52  S13  H42 
CONECT      C52    4 C42  O52  C62  H52 
CONECT      O52    2 C12  C52 
CONECT      C62    4 C52  O62 1H62 2H62 
CONECT      O62    2 C62 HO62 
CONECT      C13    4 S13  C23  O53  H13 
CONECT      S13    2 C42  C13 
CONECT      C23    4 C13  O23  C33  H23 
CONECT      O23    2 C23 HO23 
CONECT      C33    4 C23  O33  C43  H33 
CONECT      O33    2 C33 HO33 
CONECT      C43    4 C33  O43  C53  H43 
CONECT      O43    2 C43  C14 
CONECT      C53    4 C43  O53  C63  H53 
CONECT      O53    2 C13  C53 
CONECT      C63    4 C53  O63 1H63 2H63 
CONECT      O63    2 C63 HO63 
CONECT      C14    4 O43  C24  O54  H14 
CONECT      C24    4 C14  O24  C34  H24 
CONECT      O24    2 C24 HO24 
CONECT      C34    4 C24  O34  C44  H34 
CONECT      O34    2 C34 HO34 
CONECT      C44    4 C34  C54  S15  H44 
CONECT      C54    4 C44  O54  C64  H54 
CONECT      O54    2 C14  C54 
CONECT      C64    4 C54  O64 1H64 2H64 
CONECT      O64    2 C64 HO64 
CONECT      C15    4 S15  C25  O55  H15 
CONECT      S15    2 C44  C15 
CONECT      C25    4 C15  O25  C35  H25 
CONECT      O25    2 C25 HO25 
CONECT      C35    4 C25  O35  C45  H35 
CONECT      O35    2 C35 HO35 
CONECT      C45    4 C35  O45  C55  H45 
CONECT      O45    2 C45  C16 
CONECT      C55    4 C45  O55  C65  H55 
CONECT      O55    2 C15  C55 
CONECT      C65    4 C55  O65 1H65 2H65 
CONECT      O65    2 C65 HO65 
CONECT      C16    4 O45  C26  O56  H16 
CONECT      C26    4 C16  O26  C36  H26 
CONECT      O26    2 C26 HO26 
CONECT      C36    4 C26  O36  C46  H36 
CONECT      O36    2 C36 HO36 
CONECT      C46    4 C36  C56  S17  H46 
CONECT      C56    4 C46  O56  C66  H56 
CONECT      O56    2 C16  C56 
CONECT      C66    4 C56  O66 1H66 2H66 
CONECT      O66    2 C66 HO66 
CONECT      C17    4 S17  C27  O57  H17 
CONECT      S17    2 C46  C17 
CONECT      C27    4 C17  O27  C37  H27 
CONECT      O27    2 C27 HO27 
CONECT      C37    4 C27  O37  C47  H37 
CONECT      O37    2 C37 HO37 
CONECT      C47    4 C37  O47  C57  H47 
CONECT      O47    2 C47 HO47 
CONECT      C57    4 C47  O57  C67  H57 
CONECT      O57    2 C17  C57 
CONECT      C67    4 C57  O67 1H67 2H67 
CONECT      O67    2 C67 HO67 
CONECT     HO41    1 O41 
CONECT      H12    1 C12 
CONECT      H22    1 C22 
CONECT     HO22    1 O22 
CONECT      H32    1 C32 
CONECT     HO32    1 O32 
CONECT      H42    1 C42 
CONECT      H52    1 C52 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     HO62    1 O62 
CONECT      H13    1 C13 
CONECT      H23    1 C23 
CONECT     HO23    1 O23 
CONECT      H33    1 C33 
CONECT     HO33    1 O33 
CONECT      H43    1 C43 
CONECT      H53    1 C53 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT     HO63    1 O63 
CONECT      H14    1 C14 
CONECT      H24    1 C24 
CONECT     HO24    1 O24 
CONECT      H34    1 C34 
CONECT     HO34    1 O34 
CONECT      H44    1 C44 
CONECT      H54    1 C54 
CONECT     1H64    1 C64 
CONECT     2H64    1 C64 
CONECT     HO64    1 O64 
CONECT      H15    1 C15 
CONECT      H25    1 C25 
CONECT     HO25    1 O25 
CONECT      H35    1 C35 
CONECT     HO35    1 O35 
CONECT      H45    1 C45 
CONECT      H55    1 C55 
CONECT     1H65    1 C65 
CONECT     2H65    1 C65 
CONECT     HO65    1 O65 
CONECT      H16    1 C16 
CONECT      H26    1 C26 
CONECT     HO26    1 O26 
CONECT      H36    1 C36 
CONECT     HO36    1 O36 
CONECT      H46    1 C46 
CONECT      H56    1 C56 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT     HO66    1 O66 
CONECT      H17    1 C17 
CONECT      H27    1 C27 
CONECT     HO27    1 O27 
CONECT      H37    1 C37 
CONECT     HO37    1 O37 
CONECT      H47    1 C47 
CONECT     HO47    1 O47 
CONECT      H57    1 C57 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     HO67    1 O67 
END
HET    TM6            129
HETNAM     TM6 THIO-MALTOHEXAOSE
FORMUL      TM6    C36 H62 O28 S3

RESIDUE   TMA     17
CONECT      N1     4 C1   C2   C3   C4  
CONECT      C1     4 N1  1H1  2H1  3H1  
CONECT      C2     4 N1  1H2  2H2  3H2  
CONECT      C3     4 N1  1H3  2H3  3H3  
CONECT      C4     4 N1  1H4  2H4  3H4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
END
HET    TMA             17
HETNAM     TMA TETRAMETHYLAMMONIUM ION
FORMUL      TMA    C4 H12 N1 1+

RESIDUE   TMB     36
CONECT      N      3 CN   CA   CT  
CONECT      CT     4 N   1HCT 2HCT 3HCT 
CONECT      CN     4 N   1HCN 2HCN 3HCN 
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG2  OG1  HB  
CONECT      OG1    2 CB   HG1 
CONECT      CG2    4 CB   CD1  CD2  HG2 
CONECT      CD1    4 CG2 1HD1 2HD1 3HD1 
CONECT      CD2    4 CG2  CE  1HD2 2HD2 
CONECT      CE     3 CD2  CZ   HE  
CONECT      CZ     3 CE   CH   HZ  
CONECT      CH     4 CZ  1HH  2HH  3HH  
CONECT     1HCT    1 CT  
CONECT     2HCT    1 CT  
CONECT     3HCT    1 CT  
CONECT     1HCN    1 CN  
CONECT     2HCN    1 CN  
CONECT     3HCN    1 CN  
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      HB     1 CB  
CONECT      HG1    1 OG1 
CONECT      HG2    1 CG2 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     3HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT      HE     1 CE  
CONECT      HZ     1 CZ  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
END
HET    TMB             36
HETNAM     TMB N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
FORMUL      TMB    C11 H21 N1 O3

RESIDUE   TMC     34
CONECT      O16    2 C12  H16 
CONECT      O18    2 C10  H18 
CONECT      O9     1 C11 
CONECT      O7     1 C6  
CONECT      N8     3 C17  C11  C2  
CONECT      N5     3 C11  C6   H5  
CONECT      C1     4 C10  C13  C12  C15 
CONECT      C10    4 O18  C1   C14  H10 
CONECT      C14    4 C10  C17 2H14 1H14 
CONECT      C17    4 N8   C14  C13  H17 
CONECT      C13    4 C1   C17  C15  H13 
CONECT      C15    4 C1   C13 2H15 1H15 
CONECT      C12    4 O16  C1  2H12 1H12 
CONECT      C11    3 O9   N8   N5  
CONECT      C6     3 O7   N5   C4  
CONECT      C4     3 C6   C2   C3  
CONECT      C2     3 N8   C4   H2  
CONECT      C3     4 C4  3H3  2H3  1H3  
CONECT      H16    1 O16 
CONECT      H18    1 O18 
CONECT      H5     1 N5  
CONECT      H10    1 C10 
CONECT     2H14    1 C14 
CONECT     1H14    1 C14 
CONECT      H17    1 C17 
CONECT      H13    1 C13 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT      H2     1 C2  
CONECT     3H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
END
HET    TMC             34
HETSYN     TMC (N)-METHANOCARBA-THYMIDINE
HETNAM     TMC 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-
HETNAM   2 TMC 5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      TMC    C12 H16 N2 O4

RESIDUE   TMD     35
CONECT      N      3 CN   CA   HN  
CONECT      CN     4 N   1HN  2HN  3HN  
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   OG2  CG1  HB  
CONECT      CD1    4 CE   CG1 1HD1 2HD1 
CONECT      CD2    4 CG1 1HD2 2HD2 3HD2 
CONECT      CE     4 CD1  CZ  1HE  2HE  
CONECT      CZ     4 CE   CH  1HZ  2HZ  
CONECT      CH     4 CZ  1HH  2HH  3HH  
CONECT      OG2    2 CB   HO2 
CONECT      CG1    4 CB   CD1  CD2  HG1 
CONECT      HN     1 N   
CONECT     1HN     1 CN  
CONECT     2HN     1 CN  
CONECT     3HN     1 CN  
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT      HB     1 CB  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HZ     1 CZ  
CONECT     2HZ     1 CZ  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
CONECT      HO2    1 OG2 
CONECT      HG1    1 CG1 
END
HET    TMD             35
HETNAM     TMD (6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
FORMUL      TMD    C10 H21 N1 O3

RESIDUE   TME      9
CONECT      C1     31H1  2H1   C2  
CONECT      C2     4 C1  1H2  2H2   C3  
CONECT      C3     3 C2  1H3  2H3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    TME              9
HETNAM     TME TRIMETHYLENE GROUP
FORMUL      TME    C3 H6

RESIDUE   TMF     54
CONECT      N1     3 C2   C8A  HN1 
CONECT      C2     3 N1   NA2  N3  
CONECT      NA2    3 C2  1HN2 2HN2 
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   H6  
CONECT      C7     3 C6   N8   H7  
CONECT      N8     2 C7   C8A 
CONECT      C8A    3 N1   C4A  N8  
CONECT      C9     4 C6   N10 1H9  2H9  
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD  2HOE 
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      CP1    4 N5   N10 1HCP 2HCP 
CONECT      HN1    1 N1  
CONECT     1HN2    1 NA2 
CONECT     2HN2    1 NA2 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H9     1 C9  
CONECT     2H9     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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     2HOE    1 OE2 
xxCONECT      HO2    1 O2  
CONECT     1HCP    1 CP1 
CONECT     2HCP    1 CP1 
END
HET    TMF             54
HETNAM     TMF 5,10-METHYLENE-6-HYDROFOLIC ACID
FORMUL      TMF    C20 H21 N7 O6

RESIDUE   TMG     21
CONECT      C2     3 N7   C1   C6  
CONECT      N7     2 C2   C9  
CONECT      C9     3 N7   N8   C10 
CONECT      C10    3 C9   C14  N11 
CONECT      C14    3 C10  H14  S13 
CONECT      S13    2 C14  C12 
CONECT      C12    3 S13  H12  N11 
CONECT      N11    2 C10  C12 
CONECT      N8     3 C9   HN8  C6  
CONECT      C6     3 C2   N8   C5  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C1   H3  
CONECT      C1     3 C2   C3   H1  
CONECT      HN8    1 N8  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H14    1 C14 
CONECT      H12    1 C12 
END
HET    TMG             21
HETNAM     TMG 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE
FORMUL      TMG    C10 H7 N3 S1

RESIDUE   TMH     26
CONECT      C3     3 C2   C4   H3  
CONECT      C2     3 C3   C1   C10 
CONECT      C1     4 C2   C6   C7   H1  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      C5     4 C6   C4   C7   H5  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C7     4 C1   C5   C8   C9  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C10    4 C2  1H10 2H10 3H10 
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    TMH             26
HETNAM     TMH (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE
FORMUL      TMH    C10 H16

RESIDUE   TMI     42
CONECT      CBB    3 CBC  CBA  HBB 
CONECT      CBC    3 CBB  CBD  HBC 
CONECT      CBD    3 CBC  CBE  HBD 
CONECT      CBE    3 CBD  CBF  HBE 
CONECT      CBF    3 CBE  CBA  HBF 
CONECT      CBA    3 CBB  CBF  CAA 
CONECT      CAA    4 CBA  NAB  CCA  HAA 
CONECT      NAB    3 CAA  CAF  CAC 
CONECT      CAF    3 NAB  CAE  HAF 
CONECT      CAE    3 CAF  NAD  HAE 
CONECT      NAD    2 CAE  CAC 
CONECT      CAC    3 NAB  NAD  HAC 
CONECT      CCA    3 CAA  CCF  CCB 
CONECT      CCB    3 CCA  CCC  HCB 
CONECT      CCC    3 CCB  CCD  HCC 
CONECT      CCF    3 CCA  CCE  HCF 
CONECT      CCE    3 CCF  CCD  HCE 
CONECT      CCD    3 CCC  CCE  CDA 
CONECT      CDA    3 CCD  CDF  CDB 
CONECT      CDB    3 CDA  CDC  HDB 
CONECT      CDC    3 CDB  CDD  HDC 
CONECT      CDD    3 CDC  CDE  HDD 
CONECT      CDE    3 CDD  CDF  HDE 
CONECT      CDF    3 CDA  CDE  HDF 
CONECT      HBF    1 CBF 
CONECT      HBE    1 CBE 
CONECT      HBD    1 CBD 
CONECT      HBC    1 CBC 
CONECT      HBB    1 CBB 
CONECT      HAA    1 CAA 
CONECT      HAF    1 CAF 
CONECT      HAE    1 CAE 
CONECT      HAC    1 CAC 
CONECT      HCF    1 CCF 
CONECT      HCE    1 CCE 
CONECT      HCB    1 CCB 
CONECT      HCC    1 CCC 
CONECT      HDF    1 CDF 
CONECT      HDE    1 CDE 
CONECT      HDD    1 CDD 
CONECT      HDC    1 CDC 
CONECT      HDB    1 CDB 
END
HET    TMI             42
HETSYN     TMI BIFONAZOLE
HETNAM     TMI 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE
FORMUL      TMI    C22 H18 N2

RESIDUE   TML     12
CONECT      CM1    31HM1 2HM1 3HM1 
CONECT      CM2    31HM2 2HM2 3HM2 
CONECT      CM3    31HM3 2HM3 3HM3 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
END
HET    TML             12
HETNAM     TML METHYL PART OF N-TRIMETHYLLYSINE
FORMUL      TML    C3 H9

RESIDUE   TMM     21
CONECT      C1     3 C2   C6   C1A 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C3A 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   C5A 
CONECT      C6     3 C1   C5   H6  
CONECT      C1A    3 C1   O1A  O2A 
CONECT      C3A    3 C3   O3A  O4A 
CONECT      C5A    3 C5   O5A  O6A 
CONECT      O1A    1 C1A 
CONECT      O2A    2 C1A  HO2 
CONECT      O3A    1 C3A 
CONECT      O4A    2 C3A  HO4 
CONECT      O5A    1 C5A 
CONECT      O6A    2 C5A  HO6 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
xxCONECT      HO2    1 O2A 
xxCONECT      HO4    1 O4A 
xxCONECT      HO6    1 O6A 
END
HET    TMM             21
HETNAM     TMM 1,3,5-BENZENETRICARBOXYLIC ACID
FORMUL      TMM    C9 H6 O6

RESIDUE   TMN     19
CONECT      C      4 C1   C2   C3   N   
CONECT      C1     4 C    O1  1H1  2H1  
CONECT      C2     4 C    O2  1H2  2H2  
CONECT      C3     4 C    O3  1H3  2H3  
CONECT      N      3 C   1HN  2HN  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
END
HET    TMN             19
HETNAM     TMN TRIS(HYDROXYMETHYL)AMINOMETHANE
FORMUL      TMN    C4 H11 N1 O3

RESIDUE   TMP     36
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5M 
CONECT      C5M    4 C5  1H5  2H5  3H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H5     1 C5M 
CONECT     2H5     1 C5M 
CONECT     3H5     1 C5M 
CONECT      H6     1 C6  
END
HET    TMP             36
HETNAM     TMP THYMIDINE-5'-PHOSPHATE
FORMUL      TMP    C10 H15 N2 O8 P1

RESIDUE   TMQ     51
CONECT      N1     3 C2   C3A  HN  
CONECT      C2     3 N1   N3   N24 
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C4A  N25 
CONECT      C3A    3 N1   C4A  C8  
CONECT      C4A    3 C4   C3A  C5  
CONECT      C5     3 C4A  C6   C17 
CONECT      C6     3 C5   C7   C9  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C3A  C7   H8  
CONECT      C9     4 C6   N10 1H9  2H9  
CONECT      N10    3 C9   C11  HN1 
CONECT      C11    3 N10  C12  C16 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  O18 
CONECT      C14    3 C13  C15  O19 
CONECT      C15    3 C14  C16  O20 
CONECT      C16    3 C11  C15  H16 
CONECT      C17    4 C5  1H17 2H17 3H17 
CONECT      O18    2 C13  C21 
CONECT      O19    2 C14  C22 
CONECT      O20    2 C15  C23 
CONECT      C21    4 O18 1H21 2H21 3H21 
CONECT      C22    4 O19 1H22 2H22 3H22 
CONECT      C23    4 O20 1H23 2H23 3H23 
CONECT      N24    3 C2  1HN2 2HN2 
CONECT      N25    3 C4  1HN5 2HN5 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN1    1 N10 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1HN2    1 N24 
CONECT     2HN2    1 N24 
CONECT     1HN5    1 N25 
CONECT     2HN5    1 N25 
CONECT      HN     1 N1  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
END
HET    TMQ             51
HETNAM     TMQ TRIMETREXATE
FORMUL      TMQ    C19 H24 N5 O3 1+

RESIDUE   TMR     25
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
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  1H6  2H6  3H6  
CONECT      C7     4 S4  1H7  2H7  3H7  
CONECT      O1     2 C1   HO1 
CONECT      O3     2 C3   HO3 
CONECT      O5     2 C1   C5  
CONECT      S4     2 C4   C7  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
END
HET    TMR             25
HETNAM     TMR 2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE
FORMUL      TMR    C7 H14 O3 S1

RESIDUE   TMS     52
CONECT      C1     3 C3   HE2  C2  
CONECT      O20    2 C11  C20 
CONECT      C20    4 O20  HGA  HGB  HGC 
CONECT      O21    2 C14  C21 
CONECT      C21    4 O21  H1A  H1B  H1C 
CONECT      O22    2 C12  C22 
CONECT      C22    4 O22  HFA  HFB  HFC 
CONECT      C2     3 C1   HE3  C4  
CONECT      C3     3 C1   C6   C5  
CONECT      C4     3 C2   C8   C7  
CONECT      C5     3 C3   HC4  C9  
CONECT      C6     3 C3   C10  HC5 
CONECT      C7     3 C4   C11  HB6 
CONECT      C8     3 C4   HB7  C12 
CONECT      C9     3 C5   C13  HD8 
CONECT      C10    3 C6   C13  HD9 
CONECT      C11    3 O20  C7   C14 
CONECT      C12    3 O22  C8   C14 
CONECT      C13    3 C9   C10  C15 
CONECT      C14    3 O21  C11  C12 
CONECT      C15    3 C13  N1   O1  
CONECT      N1     3 C15  H1   C16 
CONECT      C16    4 N1   HJB  HJA  C17 
CONECT      O1     1 C15 
CONECT      C17    4 C16  HKA  HKB  C18 
CONECT      C18    4 C17  HLB  HLA  O2  
CONECT      O2     2 C18  HO2 
CONECT      H1     1 N1  
CONECT      HD9    1 C10 
CONECT      HC5    1 C6  
CONECT      HC4    1 C5  
CONECT      HD8    1 C9  
CONECT      HE2    1 C1  
CONECT      HE3    1 C2  
CONECT      HB7    1 C8  
CONECT      HFA    1 C22 
CONECT      HFB    1 C22 
CONECT      HFC    1 C22 
CONECT      H1A    1 C21 
CONECT      H1B    1 C21 
CONECT      H1C    1 C21 
CONECT      HGA    1 C20 
CONECT      HGB    1 C20 
CONECT      HGC    1 C20 
CONECT      HB6    1 C7  
CONECT      HJB    1 C16 
CONECT      HJA    1 C16 
CONECT      HKA    1 C17 
CONECT      HKB    1 C17 
CONECT      HLB    1 C18 
CONECT      HLA    1 C18 
CONECT      HO2    1 O2  
END
HET    TMS             52
HETNAM     TMS N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-
HETNAM   2 TMS BENZAMIDE
FORMUL      TMS    C21 H25 N1 O5

RESIDUE   TMT     18
CONECT      S1     2 C2   C5  
CONECT      C2     3 S1   N3   C6  
CONECT      N3     3 C2   C4   C7  
CONECT      C4     3 N3   C5   C8  
CONECT      C5     3 S1   C4   H5  
CONECT      C6     4 C2  1H6  2H6  3H6  
CONECT      C7     4 N3  1H7  2H7  3H7  
CONECT      C8     4 C4  1H8  2H8  3H8  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    TMT             18
HETNAM     TMT 2,3,4-TRIMETHYL-1,3-THIAZOLE
FORMUL      TMT    C6 H10 N1 S1 1+

RESIDUE   TMU     33
CONECT      C1     3 N4   N3   S2  
CONECT      S2     2 C1   C5  
CONECT      N3     2 C1   C6  
CONECT      N4     3 C1   C7   HN4 
CONECT      C5     3 S2   C6   N8  
CONECT      C6     3 N3   C5   H6  
CONECT      C7     3 N4   N9   O10 
CONECT      N8     3 C5   O11  O12 
CONECT      N9     3 C7   C13  HN9 
CONECT      O10    1 C7  
CONECT      O11    1 N8  
CONECT      O12    1 N8  
CONECT      C13    4 N9   C14 1H13 2H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    3 C14  C17  H15 
CONECT      C16    3 C14  C18  H16 
CONECT      C17    3 C15  C19  H17 
CONECT      C18    3 C16  C19  H18 
CONECT      C19    3 C17  C18  O20 
CONECT      O20    2 C19  C21 
CONECT      C21    4 O20 1H21 2H21 3H21 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H17    1 C17 
CONECT      H15    1 C15 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HN9    1 N9  
CONECT      HN4    1 N4  
CONECT      H6     1 C6  
CONECT      H16    1 C16 
CONECT      H18    1 C18 
END
HET    TMU             33
HETNAM     TMU N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA
FORMUL      TMU    C12 H12 N4 O4 S1

RESIDUE   TMZ     18
CONECT      S1     2 C2   C5  
CONECT      C2     3 S1   N3   H2  
CONECT      N3     3 C2   C4   C6  
CONECT      C4     3 N3   C5   C7  
CONECT      C5     3 S1   C4   C8  
CONECT      C6     4 N3  1H6  2H6  3H6  
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
END
HET    TMZ             18
HETNAM     TMZ 3,4,5-TRIMETHYL-1,3-THIAZOLE
FORMUL      TMZ    C6 H10 N1 S1 1+

RESIDUE   TN1     23
CONECT      C1     3 C2   C6   C10 
CONECT      C2     3 C1   O11  C3  
CONECT      C3     3 C2   C4   HG  
CONECT      C4     3 C3   C5   HF  
CONECT      C5     3 C4   C6   HE  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     4 C6   HD1  HD2  C8  
CONECT      C8     4 C7   HC1  HC2  C9  
CONECT      C9     4 C8   HB1  HB2  C10 
CONECT      C10    4 C1   C9   HA1  HA2 
CONECT      O11    2 C2   HH  
CONECT      HH     1 O11 
CONECT      HE     1 C5  
CONECT      HF     1 C4  
CONECT      HG     1 C3  
CONECT      HD1    1 C7  
CONECT      HD2    1 C7  
CONECT      HC1    1 C8  
CONECT      HC2    1 C8  
CONECT      HB1    1 C9  
CONECT      HB2    1 C9  
CONECT      HA1    1 C10 
CONECT      HA2    1 C10 
END
HET    TN1             23
HETNAM     TN1 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL
FORMUL      TN1    C10 H12 O1

RESIDUE   TN2     26
CONECT      O19    1 N17 
CONECT      N17    3 O19  C14  O18 
CONECT      O18    1 N17 
CONECT      C14    3 N17  C15  C13 
CONECT      C13    3 C14  C11  H13 
CONECT      C11    3 C13  C10 CL12 
CONECT     CL12    1 C11 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C10  H16 
CONECT      C10    3 C11  C16  O9  
CONECT      O9     2 C10  C6  
CONECT      C6     3 O9   C7   C4  
CONECT      C4     3 C6   O5   C3  
CONECT      O5     2 C4   HO5 
CONECT      C3     3 C4   C2   H3  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C2   H8  
CONECT      C2     3 C3   C8  CL20 
CONECT     CL20    1 C2  
CONECT      HO5    1 O5  
CONECT      H3     1 C3  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H13    1 C13 
END
HET    TN2             26
HETNAM     TN2 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL
FORMUL      TN2    C12 H7 N1 O4 CL2

RESIDUE   TN3     31
CONECT     CL21    1 C14 
CONECT      C14    3CL21  C7   C13 
CONECT      C13    3 C14  C10  H13 
CONECT      C10    3 C13  C11  C9  
CONECT      C11    3 C10  N20  O13 
CONECT      O13    1 C11 
CONECT      N20    3 C11  C12  H20 
CONECT      C12    4 N20 1H12 2H12 3H12 
CONECT      C9     3 C10  C8   H9  
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C14  C8   O9  
CONECT      O9     2 C7   C5  
CONECT      C5     3 O9   C4   C6  
CONECT      C6     3 C5   C1   O8  
CONECT      O8     2 C6   HO8 
CONECT      C1     3 C6   C2   H1  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C1   C3  CL12 
CONECT     CL12    1 C2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H20    1 N20 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H1     1 C1  
CONECT      HO8    1 O8  
CONECT      H13    1 C13 
END
HET    TN3             31
HETNAM     TN3 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-
HETNAM   2 TN3 METHYLBENZAMIDE
FORMUL      TN3    C14 H11 N1 O3 CL2

RESIDUE   TN4     55
CONECT      N42    3 H42  C41  C43 
CONECT      C41    3 N42  O4A  O41 
CONECT      O4A    1 C41 
CONECT      O41    2 C41  C4  
CONECT      C4     4 O41  H4   C5   C3  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   C1  
CONECT      C1     4 C6   O11  C11  C2  
CONECT      O11    2 C1   C11 
CONECT      C11    4 C1   O11 1H11 2H11 
CONECT      C2     4 C1   H2   C3   C21 
CONECT      C3     4 C4   C2   H3   O31 
CONECT      O31    2 C3   C31 
CONECT      C31    4 O31 1H31 2H31 3H31 
CONECT      C21    4 C2   O2A  C22  C2A 
CONECT      O2A    2 C21  C22 
CONECT      C22    4 C21  O2A  H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    3 C23  H24  C25 
CONECT      C25    3 C24  C2B  C2C 
CONECT      C2B    4 C25 1H2B 2H2B 3H2B 
CONECT      C2C    4 C25 1H2C 2H2C 3H2C 
CONECT      C2A    4 C21 1H2A 2H2A 3H2A 
CONECT      C43    3 N42  O4B  C44 
CONECT      O4B    1 C43 
CONECT      C44    4 C43 1H44 2H44 CL4  
CONECT     CL4     1 C44 
CONECT      H42    1 N42 
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     3H2B    1 C2B 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     3H2C    1 C2C 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
END
HET    TN4             55
HETSYN     TN4 TNP-470
HETNAM     TN4 (CHLOROACETYL)CARBAMIC ACID (3R,4S,5S,5R)-5-METHOXY-4-
HETNAM   2 TN4 [(2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL]-1-
HETNAM   3 TN4 OXASPIRO[2.5]OCT-6-YL ESTER
FORMUL      TN4    C19 H28 N1 O6 CL1

RESIDUE   TN5     26
CONECT     CL13    1 C12 
CONECT      C12    3CL13  C11  C7  
CONECT      C11    3 C12  C10  H11 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  O1   C8  
CONECT      C8     3 C9   C7   O2  
CONECT      O2     2 C8   HO2 
CONECT      C7     3 C12  C8   H7  
CONECT      O1     2 C9   C1  
CONECT      C1     3 O1   C6   C2  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   N1   C3  
CONECT      N1     3 C4  1HN1 2HN1 
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C1   C3  CL14 
CONECT     CL14    1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H7     1 C7  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
END
HET    TN5             26
HETNAM     TN5 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL
FORMUL      TN5    C12 H9 N1 O2 CL2

RESIDUE   TNB     30
CONECT      CA     4 C    N    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   C1  
CONECT      C1     3 SG   C2   C6  
CONECT      C2     3 C1   C3   N2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   N4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   N6  
CONECT      N2     3 C2   O21  O22 
CONECT      N4     3 C4   O41  O42 
CONECT      N6     3 C6   O61  O62 
CONECT      O21    1 N2  
CONECT      O22    1 N2  
CONECT      O41    1 N4  
CONECT      O42    1 N4  
CONECT      O61    1 N6  
CONECT      O62    1 N6  
CONECT      HA     1 CA  
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
END
HET    TNB             30
HETNAM     TNB S-(2,3,6-TRINITROPHENYL)CYSTEINE
FORMUL      TNB    C9 H8 N4 O8 S1

RESIDUE   TNC     49
CONECT      C2     3 C1   C3   C7  
CONECT      C1     3 C2   C6   HC1 
CONECT      C6     3 C1   C5   HC6 
CONECT      C5     3 C6   C4   HC5 
CONECT      C4     3 C5   C3   O1  
CONECT      C3     3 C2   C4   C10 
CONECT      O1     2 C4   HO1 
CONECT      C8     3 C7   C9   C11 
CONECT      C7     3 C2   C8   HC7 
CONECT      C10    3 C3   C9   O2  
CONECT      C9     3 C8   C10  C14 
CONECT      O2     2 C10  HO2 
CONECT      C12    4 C11  C13  C15 HC12 
CONECT      C11    4 C8   C12 1H11 2H11 
CONECT      C14    3 C9   C13  O3  
CONECT      C13    3 C12  C14  C18 
CONECT      O3     2 C14  HO3 
CONECT      C15    4 C12  C16  N1  HC15 
CONECT      C16    3 C15  C17  O5  
CONECT      C17    3 C16  C18  C19 
CONECT      C18    3 C13  C17  O4  
CONECT      O4     2 C18  HO4 
CONECT      C19    3 C17  N2   O6  
CONECT      O5     1 C16 
CONECT      N2     3 C19 1HN2 2HN2 
CONECT      O6     1 C19 
CONECT      N1     3 C15  C20  C21 
CONECT      C20    4 N1  1H20 2H20 3H20 
CONECT      C21    4 N1  1H21 2H21 3H21 
CONECT      HC1    1 C1  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     HC12    1 C12 
CONECT     HC15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    TNC             49
HETSYN     TNC DEHYDRATED SANCYCLINE
HETNAM     TNC 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,
HETNAM   2 TNC 5-TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE
FORMUL      TNC    C21 H20 N2 O6

RESIDUE   TND     73
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
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*  N2*  C1*  H2* 
CONECT      N2*    3 C2*  C7B *HN2 
CONECT      C1*    4 O4*  C2*  N9A  H1* 
CONECT      N9A    3 C1*  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  C1   H6A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  H2A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT      C1     4 N6A  C9   C2   H1  
CONECT      C9     3 C1   C8   C10 
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   H6  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C10    3 C9   C5   C4  
CONECT      C5     3 C6   C10  H5  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C10  C3  1H4  2H4  
CONECT      C7B    3 N2*  O7B  C6B 
CONECT      O7B    1 C7B 
CONECT      C6B    3 C7B  C5B  C1B 
CONECT      C5B    3 C6B  C4B  H5B 
CONECT      C4B    3 C5B  O2M  C3B 
CONECT      O2M    2 C4B  C2M 
CONECT      C2M    4 O2M 1H2M 2H2M 3H2M 
CONECT      C3B    3 C4B  C2B  H3B 
CONECT      C1B    3 C6B  C2B  H1B 
CONECT      C2B    3 C3B  C1B  O1M 
CONECT      O1M    2 C2B  C1M 
CONECT      C1M    4 O1M 1H1M 2H1M 3H1M 
CONECT      O5*    2 C5* *HO5 
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    1 C1M 
CONECT     1H2M    1 C2M 
CONECT     2H2M    1 C2M 
CONECT     3H2M    1 C2M 
CONECT     *HN2    1 N2* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H1B    1 C1B 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8A    1 C8A 
CONECT      H2A    1 C2A 
CONECT      H6A    1 N6A 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
END
HET    TND             73
HETNAM     TND N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-
HETNAM   2 TND DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE
FORMUL      TND    C29 H32 N6 O6

RESIDUE   TNE     23
CONECT      C1     4 C2   C7   N8   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   O3   C4  
CONECT      O3     1 C3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   N8   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C1   C6  1H7  2H7  
CONECT      N8     3 C1   C5   C9  
CONECT      C9     4 N8  1H9  2H9  3H9  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    TNE             23
HETSYN     TNE TROPINONE
HETNAM     TNE 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE
FORMUL      TNE    C8 H13 N1 O1

RESIDUE   TNF     19
CONECT      C1     3 C2   O1   C6  
CONECT      C2     3 C1   C3   N2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   N4   C5  
CONECT      N4     3 C4   O41  O42 
CONECT      N2     3 C2   O21  O22 
CONECT      O1     2 C1   H1  
CONECT      O21    1 N2  
CONECT      O22    1 N2  
CONECT      O41    1 N4  
CONECT      C6     3 C1   C5   N6  
CONECT      C5     3 C4   C6   H5  
CONECT      O42    1 N4  
CONECT      N6     3 C6   O61  O62 
CONECT      O61    1 N6  
CONECT      O62    1 N6  
CONECT      H1     1 O1  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
END
HET    TNF             19
HETSYN     TNF 2,4,6-TRINITROPHENOL
HETNAM     TNF PICRIC ACID
FORMUL      TNF    C6 H3 N3 O7

RESIDUE   TNK     51
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     3 N8   C12  C13 
CONECT      N8     3 C7   C9   C17 
CONECT      C9     3 N8   N10  O9  
CONECT      O9     1 C9  
CONECT      N10    3 C9   C11  HN1 
CONECT      C11    3 N10  C12  O11 
CONECT      O11    1 C11 
CONECT      C12    3 C7   C11  C14 
CONECT      C13    4 C1   C7  1H13 2H13 
CONECT      C14    4 C12  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    4 N8   O17 1H17 2H17 
CONECT      O17    2 C17  C18 
CONECT      C18    4 O17  C19 1H18 2H18 
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      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN1    1 N10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
END
HET    TNK             51
HETNAM     TNK 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
FORMUL      TNK    C22 H24 N2 O3

RESIDUE   TNL     21
CONECT      C1     3 C2   C6   C7  
CONECT      C7     4 C1  1H7C 2H7C 3H7C 
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   N6  
CONECT      N6     3 C6   O61  O62 
CONECT      O61    1 N6  
CONECT      O62    1 N6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
END
HET    TNL             21
HETSYN     TNL TNT
HETNAM     TNL 2,4,6-TRINITROTOLUENE
FORMUL      TNL    C7 H5 N3 O6

RESIDUE   TNP     38
CONECT      N1     2 C2   C12 
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   C15 
CONECT      C4     3 C3   C13  H4  
CONECT      C5     3 C6   C13  C16 
CONECT      C6     3 C5   C14  C17 
CONECT      C7     3 C8   C14  H7  
CONECT      C8     3 C7   C9   C18 
CONECT      C9     3 C8   N10  H9  
CONECT      N10    3 C9   C11  C19 
CONECT      C11    3 N10  C12  C14 
CONECT      C12    3 N1   C11  C13 
CONECT      C13    3 C4   C5   C12 
CONECT      C14    3 C6   C7   C11 
CONECT      C15    4 C3  1H15 2H15 3H15 
CONECT      C16    4 C5  1H16 2H16 3H16 
CONECT      C17    4 C6  1H17 2H17 3H17 
CONECT      C18    4 C8  1H18 2H18 3H18 
CONECT      C19    4 N10 1H19 2H19 3H19 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT      H9     1 C9  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    TNP             38
HETNAM     TNP 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM
FORMUL      TNP    C17 H19 N2 1+

RESIDUE   TNR     41
CONECT      OB     2 C    HB  
CONECT      C      3 OB   OA   CA  
CONECT      OA     1 C   
CONECT      CA     4 C    N    CB   HCA 
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   O1  1HCB 2HCB 
CONECT      O1     2 CB   C1  
CONECT      C1     4 O1   C2   O5   HC1 
CONECT      C2     4 C1   N2   C3   HC2 
CONECT      N2     3 C2   C7   HN2 
CONECT      C7     3 N2   C8   O7  
CONECT      C8     4 C7  1HC8 2HC8 3HC8 
CONECT      O7     1 C7  
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  1HC6 2HC6 
CONECT      O6     2 C6   HO6 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HCA    1 CA  
CONECT      HB     1 OB  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HC1    1 C1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HO6    1 O6  
CONECT      HN2    1 N2  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
END
HET    TNR             41
HETNAM     TNR O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-
HETNAM   2 TNR SERINE
FORMUL      TNR    C11 H20 N2 O8

RESIDUE   TNS     48
CONECT      O22    1 C20 
CONECT      C20    3 O22  O21  C19 
CONECT      O21    2 C20 HO21 
CONECT      C19    4 C20 1H19 2H19  C18 
CONECT      C18    4 C19 1H18 2H18  C17 
CONECT      C17    4 C18 1H17 2H17  C16 
CONECT      C16    4 C17 1H16 2H16  N15 
CONECT      N15    3 C16  C14  C23 
CONECT      C23    4 N15 1H23 2H23 3H23 
CONECT      C14    3 N15  C9   C13 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  C11  H12 
CONECT      C9     3 C14  H9   C10 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C12  C10  C8  
CONECT      C8     3 C11  H8   C7  
CONECT      C7     3 C8   H7   C3  
CONECT      C3     3 C7   C2   C4  
CONECT      C2     3 C3   H2   C1  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   N24 
CONECT      C1     3 C2   C6   H1  
CONECT      N24    3 C6   O26  O25 
CONECT      O26    1 N24 
CONECT      O25    1 N24 
CONECT     HO21    1 O21 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    TNS             48
HETSYN     TNS 5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)
HETSYN   2 TNS AMINO]PENTANOIC ACID
HETNAM     TNS N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-
HETNAM   2 TNS PENTANOIC ACID
FORMUL      TNS    C20 H22 N2 O4

RESIDUE   TNT     43
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   N1   N2  
CONECT      N1     2 C7  1HN  
CONECT      N2     3 C7  2HN  3HN  
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'  N1'  N2' 
CONECT      N1'    2 C7' 1HN' 
CONECT      N2'    3 C7' 2HN' 3HN' 
CONECT      CA     4 CB   O1  1HA  2HA  
CONECT      O1     2 C1   CA  
CONECT      CB     4 CA   CA' 1HB  2HB  
CONECT      CA'    4 CB   O1' 1HA' 2HA' 
CONECT      O1'    2 C1'  CA' 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN     1 N1  
CONECT     2HN     1 N2  
CONECT     3HN     1 N2  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1HN'    1 N1' 
CONECT     2HN'    1 N2' 
CONECT     3HN'    1 N2' 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HA'    1 CA' 
CONECT     2HA'    1 CA' 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    TNT             43
HETNAM     TNT 1,3-BIS(AMIDINOPHENOXY)PROPANE
FORMUL      TNT    C17 H20 N4 O2

RESIDUE   TNV     43
CONECT      PA     4 C9'  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  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG   H2G 
CONECT      O3G    2 PG   H3G 
CONECT      C9'    4 PA   O9' 1H9' 2H9' 
CONECT      O9'    2 C9'  C7' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
CONECT      C7'    4 O9'  C8'  C6'  H7' 
CONECT      C6'    4 C7'  N9  1H6' 2H6' 
CONECT      N9     3 C6'  C8   C4  
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 N1   C5   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT      H7'    1 C7' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
xxCONECT      H2A    1 O2A 
xxCONECT      H2B    1 O2B 
xxCONECT      H2G    1 O2G 
xxCONECT      H3G    1 O3G 
END
HET    TNV             43
HETSYN     TNV TENOFOVIR-DIPHOSPHATE
HETNAM     TNV [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-
HETNAM   2 TNV TRIPHOSPHATE
FORMUL      TNV    C9 H16 N5 O10 P3

RESIDUE   TOA     26
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   O2   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   O6  1H6  2H6  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      N3     4 C3  1HN3 2HN3 3HN3 
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     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
CONECT      HO6    1 O6  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     3HN3    1 N3  
END
HET    TOA             26
HETNAM     TOA 3-DEOXY-3-AMINO GLUCOSE
FORMUL      TOA    C6 H14 N1 O5 1+

RESIDUE   TOB     26
CONECT      C1     4 C6   C2   N1   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   N3   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C1   C5   O6   H6  
CONECT      N1     4 C1  1HN1 2HN1 3HN1 
CONECT      N3     4 C3  1HN3 2HN3 3HN3 
CONECT      O5     2 C5   HO5 
CONECT      O6     2 C6   HO6 
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     3HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     3HN3    1 N3  
CONECT      HO5    1 O5  
CONECT      HO6    1 O6  
END
HET    TOB             26
HETNAM     TOB 1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE
FORMUL      TOB    C6 H16 N2 O2 2+

RESIDUE   TOC     27
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   N2   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   N6  1H6  2H6  
CONECT      N2     4 C2  1HN2 2HN2 3HN2 
CONECT      N6     4 C6  1HN6 2HN6 3HN6 
CONECT      O1     2 C1   HO1 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     3HN2    1 N2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     3HN6    1 N6  
CONECT      HO1    1 O1  
CONECT      HO4    1 O4  
END
HET    TOC             27
HETNAM     TOC 2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE
FORMUL      TOC    C6 H16 N2 O3 2+

RESIDUE   TOH     22
CONECT      O8     1 C9  
CONECT      C9     3 O8   C10  C8  
CONECT      C10    3 C9   O10  O11 
CONECT      O11    2 C10 HO11 
CONECT      O10    1 C10 
CONECT      C8     3 C9   C7  1H8  
CONECT      C7     3 C8   C1  1H7  
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   O2  
CONECT      O2     2 C2   HO2 
xxCONECT     HO11    1 O11 
CONECT     1H8     1 C8  
CONECT     1H7     1 C7  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
END
HET    TOH             22
HETNAM     TOH (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID
FORMUL      TOH    C10 H8 O4

RESIDUE   TOL     38
CONECT      C1     4 C2   F1   F2   F3  
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      F3     1 C1  
CONECT      C2     3 C1   C3   C12 
CONECT      C3     3 C2   C5   O1  
CONECT      O1     2 C3   C4  
CONECT      C4     4 O1  1H4  2H4  3H4  
CONECT      C5     3 C3   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   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 C2   C7   C11 
CONECT      C13    3 C8   N1   S1  
CONECT      S1     1 C13 
CONECT      N1     3 C13  C14  C15 
CONECT      C14    4 N1  1H14 2H14 3H14 
CONECT      C15    4 N1   C16 1H15 2H15 
CONECT      C16    3 C15  O2   O3  
CONECT      O2     1 C16 
CONECT      O3     2 C16  HO3 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
xxCONECT      HO3    1 O3  
END
HET    TOL             38
HETNAM     TOL TOLRESTAT
FORMUL      TOL    C16 H14 N1 O3 F3 S1

RESIDUE   TOM     25
CONECT      O8     1 C9  
CONECT      C9     3 O8   C10  C8  
CONECT      C10    3 C9   O10  O11 
CONECT      O11    2 C10 HO11 
CONECT      O10    1 C10 
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C1   H7  
CONECT      C1     3 C7   C2   C6  
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   O2  
CONECT      O2     2 C2   C11 
CONECT      C11    4 O2  1H11 2H11 3H11 
xxCONECT     HO11    1 O11 
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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    TOM             25
HETNAM     TOM 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID
FORMUL      TOM    C11 H10 O4

RESIDUE   TON     51
CONECT      C13    3 C18  H13  C14 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  O1   C16 
CONECT      O1     2 C15  C1  
CONECT      C1     4 O1   C2  1H1  2H1  
CONECT      C2     4 C1   O2  1H2  2H2  
CONECT      O2     2 C2   C3  
CONECT      C3     4 O2   C4  1H3  2H3  
CONECT      C4     4 C3   O3  1H4  2H4  
CONECT      O3     2 C4   HO3 
CONECT      C16    3 C15 2H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C13  C17  C5  
CONECT      C5     4 C18  C8   C7   C6  
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C6     4 C5  1H6  2H6   C9  
CONECT      C9     4 C6   C12  C11  C10 
CONECT      C12    4 C9  1H12 2H12 3H12 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
END
HET    TON             51
HETNAM     TON 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}
HETNAM   2 TON ETHANOL
FORMUL      TON    C18 H30 O3

RESIDUE   TOP     39
CONECT      C1     3 N2   C8   H1  
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   N4   N5  
CONECT      N4     3 C3  1HN4 2HN4 
CONECT      N5     2 C3   C6  
CONECT      C6     3 N5   N7   C8  
CONECT      N7     3 C6  1HN7 2HN7 
CONECT      C8     3 C1   C6   C9  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    3 C9   C11  C21 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  O13  C15 
CONECT      O13    2 C12  C14 
CONECT      C14    4 O13 1H14 2H14 3H14 
CONECT      C15    3 C12  C18  O16 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16 1H17 2H17 3H17 
CONECT      C18    3 C15  C21  O19 
CONECT      O19    2 C18  C20 
CONECT      C20    4 O19 1H20 2H20 3H20 
CONECT      C21    3 C10  C18  H21 
CONECT      H1     1 C1  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H21    1 C21 
END
HET    TOP             39
HETNAM     TOP TRIMETHOPRIM
FORMUL      TOP    C14 H18 N4 O3

RESIDUE   TOS     18
CONECT      S      3 C1   O1S  O2S 
CONECT      O1S    1 S   
CONECT      O2S    2 S   2HOS 
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  1H   2H   3H   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT     2HOS    1 O2S 
END
HET    TOS             18
HETNAM     TOS P-SULFINOTOLUENE
FORMUL      TOS    C7 H8 O2 S1

RESIDUE   TOT    115
CONECT      C1     3 C2   C10  H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C11  H4  
CONECT      N5     3 C6   C7   C11 
CONECT      C6     4 N5  1H6  2H6  3H6  
CONECT      C7     3 N5   C8   S9  
CONECT      C8     3 C7   C18  H8  
CONECT      S9     2 C7   C10 
CONECT      C10    3 C1   S9   C11 
CONECT      C11    3 C4   N5   C10 
CONECT      C12    3 C13  C17  N21 
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 C8   C17  C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  N21  H20 
CONECT      N21    3 C12  C20  C22 
CONECT      C22    4 N21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      N25    4 C24  C26  C28  C29 
CONECT      C26    4 N25  C27 1H26 2H26 
CONECT      C27    4 C26  C56 1H27 2H27 
CONECT      C28    4 N25 1H28 2H28 3H28 
CONECT      C29    4 N25 1H29 2H29 3H29 
CONECT      C31    3 C32  C40  H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C41  H34 
CONECT      N35    3 C37  C41  C36 
CONECT      C36    4 N35 1H36 2H36 3H36 
CONECT      C37    3 N35  C38  S39 
CONECT      C38    3 C37  C48  H38 
CONECT      S39    2 C37  C40 
CONECT      C40    3 C31  S39  C41 
CONECT      C41    3 C34  N35  C40 
CONECT      C42    3 C43  C47  N51 
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  C48 
CONECT      C48    3 C38  C47  C49 
CONECT      C49    3 C48  C50  H49 
CONECT      C50    3 C49  N51  H50 
CONECT      N51    3 C42  C50  C52 
CONECT      C52    4 N51  C53 1H52 2H52 
CONECT      C53    4 C52  C54 1H53 2H53 
CONECT      C54    4 C53  N55 1H54 2H54 
CONECT      N55    4 C54  C56  C58  C59 
CONECT      C56    4 C27  N55 1H56 2H56 
CONECT      C58    4 N55 1H58 2H58 3H58 
CONECT      C59    4 N55 1H59 2H59 3H59 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H8     1 C8  
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     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      H38    1 C38 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT      H49    1 C49 
CONECT      H50    1 C50 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT     3H58    1 C58 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     3H59    1 C59 
END
HET    TOT            115
HETNAM     TOT 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS
HETNAM   2 TOT -4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-
HETNAM   3 TOT METHYLIDENE)-QUINOLINIUM
FORMUL      TOT    C49 H58 N6 S2 4+

RESIDUE   TOU      8
CONECT      C      3 N1   S    N2  
CONECT      S      1 C   
CONECT      N1     3 C   1HN1 2HN1 
CONECT      N2     3 C   1HN2 2HN2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    TOU              8
HETNAM     TOU THIOUREA
FORMUL      TOU    C1 H4 N2 S1

RESIDUE   TOX     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   NE1  HD1 
CONECT      NE1    3 CD1  O1   CE2 
CONECT      CE2    3 NE1  CZ2  CD2 
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  HZ2 
CONECT      C      4 CA   O   1H   2H   
CONECT      O      2 C    HO  
CONECT      O2     2 O1   HO2 
CONECT      O1     2 NE1  O2  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HO     1 O   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HO2    1 O2  
CONECT      HZ2    1 CZ2 
CONECT      HH2    1 CH2 
CONECT      HZ3    1 CZ3 
CONECT      HE3    1 CE3 
END
HET    TOX             30
HETSYN     TOX 1-HYDROPEROXY-L-TRYPTOPHAN
HETNAM     TOX 2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-3-YL)PROPAN-1-OL
FORMUL      TOX    C11 H14 N2 O3

RESIDUE   TOY     69
CONECT      C11    4 O11  C21  O51  H11 
CONECT      O11    2 C11  C42 
CONECT      C21    4 C11  N21  C31  H21 
CONECT      N21    3 C21 1HN2 2HN2 
CONECT      C31    4 C21  C41 1H31 2H31 
CONECT      C41    4 C31  O41  C51  H41 
CONECT      O41    2 C41 OH41 
CONECT      C51    4 C41  O51  C61  H51 
CONECT      O51    2 C11  C51 
CONECT      C61    4 C51  N61 1H61 2H61 
CONECT      N61    3 C61 1HN6 2HN6 
CONECT      C12    4 N12  C22  C62  H12 
CONECT      N12    3 C12 1HN1 2HN1 
CONECT      C22    4 C12  C32 1H22 2H22 
CONECT      C32    4 C22  N32  C42  H32 
CONECT      N32    3 C32 1HN  2HN  
CONECT      C42    4 O11  C32  C52  H42 
CONECT      C52    4 C42  O52  C62  H52 
CONECT      O52    2 C52 OH52 
CONECT      C62    4 C12  C52  O62  H62 
CONECT      O62    2 C62  C13 
CONECT      C13    4 O62  C23  O53  H13 
CONECT      C23    4 C13  O23  C33  H23 
CONECT      O23    2 C23 OH23 
CONECT      C33    4 C23  N33  C43  H33 
CONECT      N33    3 C33 1HN3 2HN3 
CONECT      C43    4 C33  O43  C53  H43 
CONECT      O43    2 C43 OH43 
CONECT      C53    4 C43  O53  C63  H53 
CONECT      O53    2 C13  C53 
CONECT      C63    4 C53  O63 1H63 2H63 
CONECT      O63    2 C63 OH63 
CONECT     1H63    1 C63 
CONECT     2H63    1 C63 
CONECT      H53    1 C53 
CONECT      H43    1 C43 
CONECT      H33    1 C33 
CONECT      H23    1 C23 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H32    1 C32 
CONECT      H42    1 C42 
CONECT      H52    1 C52 
CONECT      H62    1 C62 
CONECT      H11    1 C11 
CONECT      H21    1 C21 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H41    1 C41 
CONECT      H51    1 C51 
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     OH63    1 O63 
CONECT     OH43    1 O43 
CONECT     1HN3    1 N33 
CONECT     2HN3    1 N33 
CONECT     OH23    1 O23 
CONECT     OH52    1 O52 
CONECT     1HN1    1 N12 
CONECT     2HN1    1 N12 
CONECT     1HN     1 N32 
CONECT     2HN     1 N32 
CONECT     1HN2    1 N21 
CONECT     2HN2    1 N21 
CONECT     OH41    1 O41 
CONECT     1HN6    1 N61 
CONECT     2HN6    1 N61 
END
HET    TOY             69
HETSYN     TOY 4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-
HETSYN   2 TOY HYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-
HETSYN   3 TOY CYCLOHEXYLOXY]-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-
HETSYN   4 TOY DIOL
HETNAM     TOY TOBRAMYCIN
FORMUL      TOY    C18 H37 N5 O9

RESIDUE   TP1     39
CONECT      C8'    4 C7'  N1  1H8' 2H8' 
CONECT      C7'    3 C8'  N4'  O7' 
CONECT      O7'    1 C7' 
CONECT      C5'    4 N4'  C'  1H5' 2H5' 
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' 1H3' 2H3' 
CONECT      C2'    4 C3'  N1' 1H2' 2H2' 
CONECT      N1'    3 C2'  C1'  H1' 
CONECT      C1'    4 N1' 1H1' 2H1' 3H1' 
CONECT      N1     3 C8'  C2   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1HM5 2HM5 3HM5 
CONECT      H1'    1 N1' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     3H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      HXT    1 OXT 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
END
HET    TP1             39
HETNAM     TP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
FORMUL      TP1    C12 H18 N4 O5

RESIDUE   TP2     41
CONECT      S1     2 C2   HS1 
CONECT      C2     4 S1   C3  1HC2 2HC2 
CONECT      C3     4 C2   N4  1HC3 2HC3 
CONECT      N4     3 C3   C5  1HN4 
CONECT      C5     3 N4   C6   O21 
CONECT      C6     4 C5   N7   C20 1HC6 
CONECT      N7     3 C6   S8   C18 
CONECT      S8     4 N7   C9   O16  O17 
CONECT      C9     3 S8   C10  C14 
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C10  C12 1H11 
CONECT      C12    3 C11  C13  C15 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C9   C13 1H14 
CONECT      C15    4 C12 1H15 2H15 3H15 
CONECT      O16    1 S8  
CONECT      O17    1 S8  
CONECT      C18    4 N7   C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C6   C19 1H20 2H20 
CONECT      O21    1 C5  
CONECT      HS1    1 S1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HN4    1 N4  
CONECT     1HC6    1 C6  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
END
HET    TP2             41
HETNAM     TP2 N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
FORMUL      TP2    C14 H20 N2 O3 S2

RESIDUE   TP3     49
CONECT      C1     4 C2   C5  1HC1 2HC1 
CONECT      C2     4 C1   N3  1HC2 2HC2 
CONECT      N3     3 C2   C4   S9  
CONECT      C4     4 N3   C5   C6  1HC4 
CONECT      C5     4 C1   C4  1HC5 2HC5 
CONECT      C6     3 C4   O7   O8  
CONECT      O7     1 C6  
CONECT      O8     2 C6  1HO8 
CONECT      S9     4 N3   C10  O11  O12 
CONECT      C10    3 S9   C13  C17 
CONECT      O11    1 S9  
CONECT      O12    1 S9  
CONECT      C13    3 C10  C14 1H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16  C18 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C10  C16 1H17 
CONECT      C18    3 C15  N19  O24 
CONECT      N19    3 C18  C20 1H19 
CONECT      C20    4 N19  C21  C25 1H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  O28  O29 
CONECT      O24    1 C18 
CONECT      C25    3 C20  O26  O27 
CONECT      O26    1 C25 
CONECT      O27    2 C25 1H27 
CONECT      O28    2 C23 1H28 
CONECT      O29    1 C23 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HO8    1 O8  
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H19    1 N19 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H27    1 O27 
CONECT     1H28    1 O28 
END
HET    TP3             49
HETSYN     TP3 SP-722
HETNAM     TP3 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE
FORMUL      TP3    C17 H20 N2 O9 S1

RESIDUE   TP4     59
CONECT      C1     4 C2   C5  1HC1 2HC1 
CONECT      C2     4 C1   N3  1HC2 2HC2 
CONECT      N3     3 C2   C4   S9  
CONECT      C4     4 N3   C5   C6  1HC4 
CONECT      C5     4 C1   C4  1HC5 2HC5 
CONECT      C6     3 C4   O7   N8  
CONECT      O7     1 C6  
CONECT      N8     3 C6   C30 1HN8 
CONECT      S9     4 N3   C10  O11  O12 
CONECT      C10    3 S9   C13  C17 
CONECT      O11    1 S9  
CONECT      O12    1 S9  
CONECT      C13    3 C10  C14 1H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16  C18 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C10  C16 1H17 
CONECT      C18    3 C15  N19  O24 
CONECT      N19    3 C18  C20 1H19 
CONECT      C20    4 N19  C21  C25 1H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  O28  O29 
CONECT      O24    1 C18 
CONECT      C25    3 C20  O26  O27 
CONECT      O26    1 C25 
CONECT      O27    2 C25 1H27 
CONECT      O28    2 C23 1H28 
CONECT      O29    1 C23 
CONECT      C30    4 N8   C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    3 C31  O33  O34 
CONECT      O33    2 C32 1H33 
CONECT      O34    1 C32 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC4    1 C4  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HN8    1 N8  
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H16    1 C16 
CONECT     1H17    1 C17 
CONECT     1H19    1 N19 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H27    1 O27 
CONECT     1H28    1 O28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H33    1 O33 
END
HET    TP4             59
HETSYN     TP4 SP-876
HETNAM     TP4 N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-
HETNAM   2 TP4 PROLINYL]-3-AMINO-PROPANOIC ACID
FORMUL      TP4    C20 H25 N3 O10 S1

RESIDUE   TP5     14
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  1HN2 2HN2 
CONECT      N1     2 C2   HN1 
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC3    1 C3  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    TP5             14
HETNAM     TP5 THIOPHENE-3-CARBOXIMIDAMIDE
FORMUL      TP5    C5 H6 N2 S1

RESIDUE   TP6     56
CONECT      O2P    2 H2P  P   
CONECT      P      4 O2P  O3P  O1P  O27 
CONECT      O3P    2 P    H3P 
CONECT      O1P    1 P   
CONECT      O27    2 P    C19 
CONECT      C19    4 O27  C18 1H19 2H19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  N5  1H15 2H15 
CONECT      N5     3 C15  C9   C6  
CONECT      C9     3 N5   C4   C8  
CONECT      C4     3 C9   O2   N3  
CONECT      O2     1 C4  
CONECT      N3     3 C4   H3   C2  
CONECT      C6     3 N5   O4   N7  
CONECT      O4     1 C6  
CONECT      N7     3 C6   C8   C10 
CONECT      C8     3 C9   N7   N1  
CONECT      N1     3 C8   H1   C2  
CONECT      C2     3 N3   N1   O1  
CONECT      O1     1 C2  
CONECT      C10    4 N7  1H10 2H10  C11 
CONECT      C11    4 C10  H11  O19  C12 
CONECT      O19    2 C11  HA  
CONECT      C12    4 C11  H12  O21  C13 
CONECT      O21    2 C12  H21 
CONECT      C13    4 C12  H13  O23  C14 
CONECT      O23    2 C13  H23 
CONECT      C14    4 C13 1H14 2H14  O26 
CONECT      O26    2 C14  H26 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H19    1 C19 
CONECT     2H18    1 C18 
CONECT     2H17    1 C17 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H3     1 N3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H1     1 N1  
CONECT      H11    1 C11 
CONECT      HA     1 O19 
CONECT      H12    1 C12 
CONECT      H21    1 O21 
CONECT      H13    1 C13 
CONECT      H23    1 O23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H26    1 O26 
xxCONECT      H3P    1 O3P 
CONECT      H2P    1 O2P 
END
HET    TP6             56
HETNAM     TP6 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)
HETNAM   2 TP6 1-PHOSPHATE
FORMUL      TP6    C15 H25 N4 O11 P1

RESIDUE   TP7     45
CONECT      N      3 CA   C1   HN  
CONECT      P      4 O4P  O2P  O3P  O1P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O4P    2 P    CB  
CONECT      CB     4 O4P  CA   CG   HB  
CONECT      C      3 O    OXT  CA  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CA     4 N    CB   C    HA  
CONECT      CG     4 CB  1HG  2HG  3HG  
CONECT      O1     2 C1   HO1 
CONECT      C1     4 N    O1   C2   H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   S7  1H7  2H7  
CONECT      S7     2 C7   HS7 
CONECT      HN     1 N   
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT      HB     1 CB  
CONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HS7    1 S7  
END
HET    TP7             45
HETNAM     TP7 PHOSPHORIC ACID N-(1-HYDROXY-7-MERCAPTO-HEPTYL)
HETNAM   2 TP7 THREONINE ESTER
FORMUL      TP7    C11 H24 N1 O7 P1 S1

RESIDUE   TPA     22
CONECT      C1     4 C2   C3   N    H1  
CONECT      C2     4 C1   C3   C1'  H2  
CONECT      C3     4 C1   C2  1H3  2H3  
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      N      4 C1  1HN  2HN  3HN  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
END
HET    TPA             22
HETNAM     TPA TRANS-2-PHENYLCYCLOPROPYLAMINE
FORMUL      TPA    C9 H12 N1 1+

RESIDUE   TPB     44
CONECT      C1     3 N7   C2   C6  
CONECT      N7     3 C1   C8   HN7 
CONECT      C2     3 C1   C21  C3  
CONECT      C21    4 C2  1H21 2H21 3H21 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   C41 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C61 
CONECT      C61    4 C6  1H61 2H61 3H61 
CONECT      C8     3 N7   N1   C7  
CONECT      N1     2 C8   C9  
CONECT      C9     3 N1   N5   N3  
CONECT      N5     3 C9   C11  HN5 
CONECT      N3     2 C9   C10 
CONECT      C10    3 N3   C7   H10 
CONECT      C7     3 C8   C10  H7  
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      C41    4 C4  1H41 2H41 3H41 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HN5    1 N5  
CONECT      H10    1 C10 
CONECT      H7     1 C7  
CONECT      HN7    1 N7  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H3     1 C3  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H5     1 C5  
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     3H61    1 C61 
END
HET    TPB             44
HETNAM     TPB 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-
HETNAM   2 TPB YLAMINO]-BENZONITRILE
FORMUL      TPB    C20 H19 N5

RESIDUE   TPC     34
CONECT      S5'    2 C5'  P   
CONECT      N1     3 C1'  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   N4  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     3 C6   C4   H5  
CONECT      C2'    4 C3' 1H2' 2H2'  C1' 
CONECT      C5'    4 S5'  C4' 1H5' 2H5' 
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'  H1  
CONECT      O3'    2 C3'  H3' 
CONECT      P      4 S5'  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   HO2P 
CONECT      O3P    2 P   HO3P 
CONECT      H3'    1 O3' 
CONECT      H1     1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     HO2P    1 O2P 
CONECT     HO3P    1 O3P 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    TPC             34
HETNAM     TPC 5'-THIO-2'-DEOXY-CYTOSINE PHOSPHONIC ACID
FORMUL      TPC    C9 H14 N3 O6 P1 S1

RESIDUE   TPD     29
CONECT      C3     3 S1   C4   S2  
CONECT      C9     4 C10  N8  1H9  2H9  
CONECT      C10    3 C9   C11  S14 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  S14  H13 
CONECT      O1A    1 S1  
CONECT      O2A    1 S1  
CONECT      N21    3 S1  1HNL 2HNL 
CONECT      S1     4 C3   O1A  O2A  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      S14    2 C10  C13 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT     1HNL    1 N21 
CONECT     2HNL    1 N21 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN8    1 N8  
END
HET    TPD             29
HETNAM     TPD N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE
FORMUL      TPD    C9 H10 N2 O4 S4

RESIDUE   TPE     56
CONECT      C1B    3 C2B  C6B  O3B 
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      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HPA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HPB 
CONECT      O3B    2 C1B  PB  
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 2H5* 1H5* 
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  3HHR 2HHR 1HHR 
CONECT      C2*    4 C3*  C1* 2H2* 1H2* 
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  3H5M 2H5M 1H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H4B    1 C4B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT     2H5*    1 C5* 
CONECT     1H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HHR    1 CHR 
CONECT     2HHR    1 CHR 
CONECT     1HHR    1 CHR 
CONECT     2H2*    1 C2* 
CONECT     1H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT     3H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     1H5M    1 C5M 
CONECT      H6     1 C6  
xxCONECT     2HPA    1 O2A 
xxCONECT     2HPB    1 O2B 
END
HET    TPE             56
HETNAM     TPE 3'-O-ACETYLTHYMIDINE-(5' DIPHOSPHATE PHENYL ESTER)
FORMUL      TPE    C18 H22 N2 O12 P2

RESIDUE   TPF     34
CONECT      O      2 C1   HO  
CONECT      C1     4 O    C2   C5   C8  
CONECT      C2     4 C1   N1  1HC2 2HC2 
CONECT      C5     4 C1   N4  1HC5 2HC5 
CONECT      C8     3 C1   C9   C13 
CONECT      N1     3 C2   C3   N3  
CONECT      C3     3 N1   N2   HC3 
CONECT      N3     2 N1   C4  
CONECT      N2     2 C3   C4  
CONECT      C4     3 N3   N2   HC4 
CONECT      N4     3 C5   C6   N6  
CONECT      C6     3 N4   N5   HC6 
CONECT      N6     2 N4   C7  
CONECT      N5     2 C6   C7  
CONECT      C7     3 N6   N5   HC7 
CONECT      C9     3 C8   C10  HC9 
CONECT      C13    3 C8   C12  F2  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  F1   C12 
CONECT      F1     1 C11 
CONECT      C12    3 C13  C11  H12 
CONECT      F2     1 C13 
CONECT      HO     1 O   
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
CONECT      HC7    1 C7  
CONECT      HC9    1 C9  
CONECT      H10    1 C10 
CONECT      H12    1 C12 
END
HET    TPF             34
HETSYN     TPF FLUCONAZOLE; ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,
HETSYN   2 TPF 4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL;
HETSYN   3 TPF ELAZOR; TRIFLUCAN; BIOZOLENE
HETNAM     TPF 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)
HETNAM   2 TPF PROPAN-2-OL
FORMUL      TPF    C13 H12 N6 O1 F2

RESIDUE   TPG     89
CONECT      OBB    1 CBF 
CONECT      CBF    3 OBB  CBG  NBE 
CONECT      NBE    3 CBF  HBE  CBM 
CONECT      CBM    3 NBE  NBN  NBV 
CONECT      NBV    3 CBM  CBZ  CBW 
CONECT      CBZ    4 NBV 1HBZ 2HBZ 3HBZ 
CONECT      CBW    4 NBV 1HBW 2HBW 3HBW 
CONECT      NBN    2 CBM  CBO 
CONECT      CBO    3 NBN  NBP  CBG 
CONECT      CBG    3 CBF  CBO  NBH 
CONECT      NBH    3 CBG  CBC  CBI 
CONECT      CBC    4 NBH 1HBC 2HBC 3HBC 
CONECT      CBI    4 NBH  NBP 1HBI 2HBI 
CONECT      NBP    3 CBO  CBI  CBQ 
CONECT      CBQ    4 NBP  OBR  HBQ  CBX 
CONECT      OBR    2 CBQ  CBS 
CONECT      CBX    4 CBQ  HBX  OCA  CBY 
CONECT      OCA    2 CBX  HCA 
CONECT      CBY    4 CBX  CBS  HBY  OCB 
CONECT      OCB    2 CBY  HCB 
CONECT      CBS    4 OBR  CBY  CBT  HBS 
CONECT      CBT    4 CBS  OBU 1HBT 2HBT 
CONECT      OBU    2 CBT  PBK 
CONECT      PBK    4 OBU  OBD  OBL  OBJ 
CONECT      OBL    1 PBK 
CONECT      OBJ    2 PBK  HBJ 
CONECT      OBD    2 PBK  PAZ 
CONECT      PAZ    4 OBD  OAX  OBA  OAY 
CONECT      OBA    1 PAZ 
CONECT      OAY    2 PAZ  HAY 
CONECT      OAX    2 PAZ  PAT 
CONECT      PAT    4 OAX  O5*  OAU  OAS 
CONECT      OAU    1 PAT 
CONECT      OAS    2 PAT  HAS 
CONECT      O5*    2 PAT  C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  O2*  H1   C1* 
CONECT      O2*    2 C2*  H2* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
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  1HN2 2HN2 
CONECT      N1     3 C2   HN1  C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      HAS    1 OAS 
xxCONECT      HAY    1 OAY 
xxCONECT      HBJ    1 OBJ 
CONECT     1HBT    1 CBT 
CONECT     2HBT    1 CBT 
CONECT      HBS    1 CBS 
CONECT      HBQ    1 CBQ 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     3HBC    1 CBC 
CONECT     1HBI    1 CBI 
CONECT     2HBI    1 CBI 
CONECT      HBE    1 NBE 
CONECT     1HBZ    1 CBZ 
CONECT     2HBZ    1 CBZ 
CONECT     3HBZ    1 CBZ 
CONECT     1HBW    1 CBW 
CONECT     2HBW    1 CBW 
CONECT     3HBW    1 CBW 
CONECT      HBX    1 CBX 
CONECT      HCA    1 OCA 
CONECT      HBY    1 CBY 
CONECT      HCB    1 OCB 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    TPG             89
HETNAM     TPG 2,2,7-TRIMETHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE
FORMUL      TPG    C23 H35 N10 O18 P3

RESIDUE   TPH     24
CONECT      N      3 CA   1NH  2NH 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O1   O2  
CONECT      O1     2 C    HO1 
CONECT      O2     2 C    HO2 
CONECT      CB     4 CA   CG  1HB  2HB  
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      1NH    1 N   
CONECT      2NH    1 N   
CONECT      HA     1 CA  
xxCONECT      HO1    1 O1  
xxCONECT      HO2    1 O2  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
END
HET    TPH             24
HETNAM     TPH 2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GROUP
FORMUL      TPH    C9 H12 N1 O2

RESIDUE   TPI     46
CONECT      P      4 O1   O2   O3   C1  
CONECT      O1     2 P   1HO1 
CONECT      O2     2 P   1HO2 
CONECT      O3     1 P   
CONECT      C1     4 P    F1   F2   C3  
CONECT      F1     1 C1  
CONECT      F2     1 C1  
CONECT      C2     3 C3   C10 1H2  
CONECT      C3     3 C1   C2   C4  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C11 1H5  
CONECT      C6     3 C7   C11 1H6  
CONECT      C7     3 C6   C8   C12 
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10 1H9  
CONECT      C10    3 C2   C9   C11 
CONECT      C11    3 C5   C6   C10 
CONECT      C12    3 C7   O4   N1  
CONECT      O4     1 C12 
CONECT      N1     3 C12  C13 1HN1 
CONECT      C13    4 N1   C14  C15 1H13 
CONECT      C14    3 C13  N2   O5  
CONECT      N2     3 C14 1HN2 2HN2 
CONECT      O5     1 C14 
CONECT      C15    4 C13  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C16  O6   O7  
CONECT      O6     1 C17 
CONECT      O7     2 C17 1HO7 
xxCONECT     1HO2    1 O2  
xxCONECT     1HO1    1 O1  
CONECT     1H4     1 C4  
CONECT     1H2     1 C2  
CONECT     1H5     1 C5  
CONECT     1H9     1 C9  
CONECT     1H8     1 C8  
CONECT     1H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1HO7    1 O7  
END
HET    TPI             46
HETNAM     TPI 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-
HETNAM   2 TPI NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID
FORMUL      TPI    C17 H17 N2 O7 F2 P1

RESIDUE   TPL     28
CONECT      N      3 H    CA   HN2 
CONECT      CA     4 N    HA   CB1  C   
CONECT      CB1    4 CA  1HB  2HB   CG  
CONECT      CG     3 CB1  CD1  CD2 
CONECT      CD1    3 CG   NE1  HD1 
CONECT      CD2    3 CG   CE3  CE2 
CONECT      CE3    3 CD2  HE3  CZ3 
CONECT      CE2    3 CD2  NE1  CZ2 
CONECT      NE1    3 CD1  CE2  HE1 
CONECT      CZ3    3 CE3  HZ3  CH2 
CONECT      CZ2    3 CE2  CH2  HZ2 
CONECT      CH2    3 CZ3  CZ2  HH2 
CONECT      C      4 CA  1HC  2HC   OXT 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB1 
CONECT     2HB     1 CB1 
CONECT      HD1    1 CD1 
CONECT      HE3    1 CE3 
CONECT      HE1    1 NE1 
CONECT      HZ3    1 CZ3 
CONECT      HZ2    1 CZ2 
CONECT      HH2    1 CH2 
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT      HXT    1 OXT 
CONECT      HN2    1 N   
END
HET    TPL             28
HETSYN     TPL 2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL
HETNAM     TPL TRYPTOPHANOL
FORMUL      TPL    C11 H14 N2 O1

RESIDUE   TPM     33
CONECT      C1     3 C2   C6   N1  
CONECT      C2     3 C1   C3  1HC2 
CONECT      C3     3 C2   C4  1HC3 
CONECT      C5     3 C6   C4  1HC5 
CONECT      C6     3 C1   C5  1HC6 
CONECT      C4     3 C3   C5   C7  
CONECT      C7     4 C4   N2  1HC7 2HC7 
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      N2     3 C7   C8  1HN2 
CONECT      C8     3 N2   N3   C9  
CONECT      N3     3 C8   C12 1HN3 
CONECT      C9     4 C8   C10 1HC9 2HC9 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 N3   C11 1H12 2H12 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     1HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    TPM             33
HETNAM     TPM 2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM
FORMUL      TPM    C12 H18 N3 1+

RESIDUE   TPN     37
CONECT      C8'    4 C7'  N1  1H8' 2H8' 
CONECT      C7'    3 C8'  N4'  O7' 
CONECT      O7'    1 C7' 
CONECT      C5'    4 N4'  C'  1H5' 2H5' 
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' 1H3' 2H3' 
CONECT      C2'    4 C3'  N1' 1H2' 2H2' 
CONECT      N1'    4 C2' 1H1' 2H1' 3H1' 
CONECT      N1     3 C8'  C2   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1HM5 2HM5 3HM5 
CONECT     1H1'    1 N1' 
CONECT     2H1'    1 N1' 
CONECT     3H1'    1 N1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
xxCONECT      HXT    1 OXT 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
END
HET    TPN             37
HETNAM     TPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
FORMUL      TPN    C11 H17 N4 O5 1+

RESIDUE   TPO     22
CONECT      N      3 CA   H   2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG2  OG1  HB  
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      OG1    2 CB   P   
CONECT      P      4 OG1  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT      HXT    1 OXT 
END
HET    TPO             22
HETSYN     TPO PHOSPHONOTHREONINE
HETNAM     TPO PHOSPHOTHREONINE
FORMUL      TPO    C4 H10 N1 O6 P1

RESIDUE   TPP     44
CONECT      N1'    2 C2'  C6' 
CONECT      C2'    3 N1'  N3'  CM2 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 N3'  C5'  N4' 
CONECT      N4'    3 C4' 1HN4 2HN4 
CONECT      C5'    3 C4'  C6'  C7' 
CONECT      C6'    3 N1'  C5'  H6' 
CONECT      C7'    4 C5'  N3  1H7' 2H7' 
CONECT      N3     3 C7'  C2   C4  
CONECT      C2     3 N3   S1   H2  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C4   C6  
CONECT      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
CONECT      O7     2 C7   PA  
CONECT      PA     4 O7   O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    1 PB  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HN4    1 N4' 
CONECT     2HN4    1 N4' 
CONECT      H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H2     1 C2  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
END
HET    TPP             44
HETNAM     TPP THIAMINE DIPHOSPHATE
FORMUL      TPP    C12 H18 N4 O7 P2 S1

RESIDUE   TPQ     24
CONECT      N      3 CA   H   2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   C1  1HB  2HB  
CONECT      C      3 CA   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      C1     3 CB   C6   C2  
CONECT      C2     3 C1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   O5   C6  
CONECT      O5     1 C5  
CONECT      C6     3 C1   C5   H6  
CONECT      H      1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT      H3     1 C3  
CONECT      HO4    1 O4  
CONECT      H6     1 C6  
END
HET    TPQ             24
HETSYN     TPQ 5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE;
HETSYN   2 TPQ 2,4,5-TRIHYDROXYPHENYLALANINE QUINONE; TOPA QUINONE
HETNAM     TPQ 5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE
FORMUL      TPQ    C9 H9 N1 O5

RESIDUE   TPR     33
CONECT      C1     3 C2   C6   HC1 
CONECT      C2     3 C1   C3   C7  
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3   C5   HC4 
CONECT      C5     3 C4   C6   S8  
CONECT      C6     3 C1   C5   HC6 
CONECT      C7     4 C2  1HC7 2HC7 3HC7 
CONECT      S8     4 C5   O9   O10  N   
CONECT      O9     1 S8  
CONECT      O10    1 S8  
CONECT      N      3 S8   CD   CA  
CONECT      CD     4 N    CG  1HCD 2HCD 
CONECT      CG     4 CD   CB  1HCG 2HCG 
CONECT      CB     4 CG   CA  1HCB 2HCB 
CONECT      CA     4 N    CB   C    HCA 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      HC1    1 C1  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT      HCA    1 CA  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCD    1 CD  
CONECT     2HCD    1 CD  
CONECT     1HCG    1 CG  
CONECT     2HCG    1 CG  
xxCONECT      HXT    1 OXT 
END
HET    TPR             33
HETNAM     TPR TOSYL-D-PROLINE
FORMUL      TPR    C12 H15 N1 O4 S1

RESIDUE   TPS     39
CONECT      CM2    4 C2A 1HM2 2HM2 3HM2 
CONECT      N3     3 C2   C4   C7A 
CONECT      C2     3 N3   S1   H2  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C4   C6  
CONECT      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
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 1NH4 2NH4 
CONECT      C5A    3 C4A  C6A  C7A 
CONECT      C6A    3 N1A  C5A  H6A 
CONECT      C7A    4 N3   C5A 1H7A 2H7A 
CONECT      P1     4 O7   O1   O2   O3  
CONECT      O1     1 P1  
CONECT      O2     2 P1   HO2 
CONECT      O3     1 P1  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H6A    1 C6A 
CONECT     1NH4    1 N4A 
CONECT     2NH4    1 N4A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      HO2    1 O2  
END
HET    TPS             39
HETNAM     TPS THIAMIN PHOSPHATE
FORMUL      TPS    C12 H17 N4 O4 P1 S1

RESIDUE   TPT     30
CONECT     PT1     3 N1   N2   N3  
CONECT      N1     3PT1   C1   C5  
CONECT      N2     3PT1   C6   C10 
CONECT      N3     3PT1   C11  C15 
CONECT      C1     3 N1   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 N1   C4   C6  
CONECT      C6     3 N2   C5   C7  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 N2   C9   C11 
CONECT      C11    3 N3   C10  C12 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 N3   C14  H15 
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      H9     1 C9  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
END
HET    TPT             30
HETNAM     TPT 2,2':6',2''-TERPYRIDINE PLATINUM(II)
FORMUL      TPT    C15 H11 N3 PT1

RESIDUE   TPV     75
CONECT      O1     2 C2   C6  
CONECT      C2     3 O1   C3   O7  
CONECT      C3     3 C2   C4   C20 
CONECT      C4     3 C3   C5   O8  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 O1   C5   C9   C12 
CONECT      O7     1 C2  
CONECT      O8     2 C4  1HO8 
CONECT      C9     4 C6   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C6   C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18 1H19 
CONECT      C20    4 C3   C21  C23 1H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    3 C20  C24  C29 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C25  C27 1H26 
CONECT      C27    3 C26  C29  N28 
CONECT      N28    3 C27  S30 1H28 
CONECT      C29    3 C23  C27 1H29 
CONECT      S30    4 N28  O31  O32  C33 
CONECT      O31    1 S30 
CONECT      O32    1 S30 
CONECT      C33    3 S30  N34  C38 
CONECT      N34    2 C33  C35 
CONECT      C35    3 N34  C36 1H35 
CONECT      C36    3 C35  C37  C39 
CONECT      C37    3 C36  C38 1H37 
CONECT      C38    3 C33  C37 1H38 
CONECT      C39    4 C36  F40  F41  F42 
CONECT      F40    1 C39 
CONECT      F41    1 C39 
CONECT      F42    1 C39 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H9     1 C9  
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1HO8    1 O8  
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H29    1 C29 
CONECT     1H28    1 N28 
CONECT     1H38    1 C38 
CONECT     1H37    1 C37 
CONECT     1H35    1 C35 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
END
HET    TPV             75
HETSYN     TPV TIPRANAVIR
HETNAM     TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-
HETNAM   2 TPV PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-
HETNAM   3 TPV (TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE
FORMUL      TPV    C31 H33 N2 O5 F3 S1

RESIDUE   TPX     40
CONECT      C      3 CA   O    H   
CONECT      CA     4 C    CB   CD   HA  
CONECT      CB     4 CA   CC   CK   HB  
CONECT      CC     3 CB   OA   OB  
CONECT      CD     4 CA   CE  2HD  1HD  
CONECT      CE     4 CD  3HE  2HE  1HE  
CONECT      O      1 C   
CONECT      OA     2 CC   HOA 
CONECT      OB     1 CC  
CONECT      CK     4 CB   N   2HK  1HK  
CONECT      N      3 CK   S   1H N 
CONECT      OC     1 S   
CONECT      OD     1 S   
CONECT      S      4 N    OC   OD   CF  
CONECT      CF     3 S    CG1  CG2 
CONECT      CG1    3 CF   CH1  HG1 
CONECT      CG2    3 CF   CH2  HG2 
CONECT      CH1    3 CG1  CI   HH1 
CONECT      CH2    3 CG2  CI   HH2 
CONECT      CI     3 CH1  CH2  CJ  
CONECT      CJ     4 CI  3HJ  2HJ  1HJ  
CONECT      H      1 C   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     2HD     1 CD  
CONECT     1HD     1 CD  
CONECT     3HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HE     1 CE  
CONECT     2HK     1 CK  
CONECT     1HK     1 CK  
CONECT     1H N    1 N   
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT      HH1    1 CH1 
CONECT      HH2    1 CH2 
CONECT     3HJ     1 CJ  
CONECT     2HJ     1 CJ  
CONECT     1HJ     1 CJ  
xxCONECT      HOA    1 OA  
END
HET    TPX             40
HETNAM     TPX (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}
HETNAM   2 TPX METHYL)PENTANOIC ACID
FORMUL      TPX    C14 H19 N1 O5 S1

RESIDUE   TPY     39
CONECT      C      3 CA   O    H   
CONECT      CA     4 C    CB   CD   HA  
CONECT      CB     4 CA   CC   CK   HB  
CONECT      CC     3 CB   OA   OB  
CONECT      CD     4 CA   CE  2HD  1HD  
CONECT      CE     4 CD  3HE  2HE  1HE  
CONECT      O      1 C   
CONECT      OA     2 CC   HOA 
CONECT      OB     1 CC  
CONECT      OC     1 S   
CONECT      OD     1 S   
CONECT      S      4 OC   OD   N    CF  
CONECT      N      3 S    CK  1H N 
CONECT      CK     4 CB   N   2HK  1HK  
CONECT      CF     3 S    CG1  CG2 
CONECT      CG1    3 CF   CH1  HG1 
CONECT      CG2    3 CF   CH2  HG2 
CONECT      CH1    3 CG1  CI   HH1 
CONECT      CH2    3 CG2  CI   HH2 
CONECT      CI     3 CH1  CH2  NJ  
CONECT      NJ     3 CI   OE   OF  
CONECT      OE     1 NJ  
CONECT      OF     1 NJ  
CONECT      H      1 C   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     2HD     1 CD  
CONECT     1HD     1 CD  
CONECT     3HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HE     1 CE  
CONECT     1H N    1 N   
CONECT     2HK     1 CK  
CONECT     1HK     1 CK  
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT      HH1    1 CH1 
CONECT      HH2    1 CH2 
xxCONECT      HOA    1 OA  
END
HET    TPY             39
HETNAM     TPY (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}
HETNAM   2 TPY METHYL)PENTANOIC ACID
FORMUL      TPY    C13 H16 N2 O7 S1

RESIDUE   TQ3     31
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  1HN7 2HN7 
CONECT      C8     3 C1   C9   HC8 
CONECT      C9     3 C8   C12  HC9 
CONECT      C12    3 C9   C13  H12 
CONECT      C13    3 C2   C12  S20 
CONECT      N14    3 C5  1H14 2H14 
CONECT      S20    2 C13  C22 
CONECT      C22    3 S20  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     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT      H12    1 C12 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
END
HET    TQ3             31
HETNAM     TQ3 5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE
FORMUL      TQ3    C14 H12 N4 S1

RESIDUE   TQ4     34
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  1HN7 2HN7 
CONECT      C8     3 C1   C9   HC8 
CONECT      C9     3 C8   C12  HC9 
CONECT      C12    3 C9   C13  H12 
CONECT      C13    3 C2   C12  S20 
CONECT      N14    3 C5  1H14 2H14 
CONECT      S20    2 C13  C22 
CONECT      C22    3 S20  C23  C27 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  C32 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C22  C26  H27 
CONECT      C32    4 C25 1H32 2H32 3H32 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT      H12    1 C12 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
END
HET    TQ4             34
HETNAM     TQ4 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE
FORMUL      TQ4    C15 H14 N4 S1

RESIDUE   TQ5     43
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  1HN7 2HN7 
CONECT      C8     3 C1   C9   HC8 
CONECT      C9     3 C8   C12  HC9 
CONECT      C12    3 C9   C13  H12 
CONECT      C13    3 C2   C12  S20 
CONECT      N14    3 C5  1H14 2H14 
CONECT      S20    2 C13  C22 
CONECT      C22    3 S20  C23  C27 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  C32 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C22  C26  H27 
CONECT      C32    4 C25  C33  C37  C41 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      C37    4 C32 1H37 2H37 3H37 
CONECT      C41    4 C32 1H41 2H41 3H41 
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
CONECT      H12    1 C12 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    TQ5             43
HETNAM     TQ5 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE
FORMUL      TQ5    C18 H20 N4 S1

RESIDUE   TQ6     44
CONECT      C1     3 N2   C7   N12 
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   N4   N11 
CONECT      N4     2 C3   C8  
CONECT      C5     3 C6   C10  HC5 
CONECT      C6     3 C5   C7   S21 
CONECT      C7     3 C1   C6   C8  
CONECT      C8     3 N4   C7   C9  
CONECT      C9     3 C8   C10  HC9 
CONECT      C10    3 C5   C9   H10 
CONECT      N11    3 C3  1H11 2H11 
CONECT      N12    3 C1  1H12 2H12 
CONECT      S21    2 C6   C22 
CONECT      C22    3 S21  C23  C27 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  N34 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C22  C26  H27 
CONECT      C32    4 C33  O37 1H32 2H32 
CONECT      C33    4 C32  N34 1H33 2H33 
CONECT      N34    3 C25  C33  C35 
CONECT      C35    4 N34  C36 1H35 2H35 
CONECT      C36    4 C35  O37 1H36 2H36 
CONECT      O37    2 C32  C36 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
CONECT      HC5    1 C5  
CONECT      HC9    1 C9  
CONECT      H10    1 C10 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
END
HET    TQ6             44
HETNAM     TQ6 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-
HETNAM   2 TQ6 QUINAZOLINEDIAMINE
FORMUL      TQ6    C18 H19 N5 O1 S1

RESIDUE   TQD     66
CONECT      C2*    4 N2*  H2*  N3*  N1* 
CONECT      C4*    4 N3*  H4*  N4*  C4A 
CONECT      C4A    4 C4*  H4A  C5*  C8A 
CONECT      C5*    4 C4A 1H5* 2H5*  C6* 
CONECT      C6*    4 C5*  H6*  C8*  C7* 
CONECT      C7*    4 C6* 1H7* 2H7*  C8  
CONECT      C8     4 C7* 1H8  2H8   C8A 
CONECT      C8A    4 C4A  C8   H8A  N1* 
CONECT      C8*    4 C6* 1H8* 2H8*  N9* 
CONECT      C1'    4 N9*  H1'  C6'  C2' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4'  H3'  O3' 
CONECT      C3B    4 O3' 1H3B 2H3B 3H3B 
CONECT      C4'    4 C3'  C5'  H4'  O4' 
CONECT      C4B    4 O4' 1H4B 2H4B 3H4B 
CONECT      C5'    4 C4'  C6'  H5'  O5' 
CONECT      C5B    4 O5' 1H5B 2H5B 3H5B 
CONECT      C6'    4 C1'  C5' 1H6' 2H6' 
CONECT      N1*    3 C2*  C8A  H1* 
CONECT      N2*    3 C2* 1H2* 2H2* 
CONECT      N3*    3 C2*  C4*  H3* 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT      N9*    3 C8*  C1'  C9* 
CONECT      O3'    2 C3'  C3B 
CONECT      O4'    2 C4'  C4B 
CONECT      O5'    2 C5'  C5B 
CONECT      C9*    4 N9* 1H9* 2H9* 3H9* 
CONECT     1H2*    1 N2* 
CONECT     2H2*    1 N2* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 N3* 
CONECT      H4*    1 C4* 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
CONECT      H4A    1 C4A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H6*    1 C6* 
CONECT     1H8*    1 C8* 
CONECT     2H8*    1 C8* 
CONECT     1H9*    1 C9* 
CONECT     2H9*    1 C9* 
CONECT     3H9*    1 C9* 
CONECT      H1'    1 C1' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     3H5B    1 C5B 
CONECT      H4'    1 C4' 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     3H4B    1 C4B 
CONECT      H3'    1 C3' 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     3H3B    1 C3B 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H8A    1 C8A 
CONECT      H1*    1 N1* 
END
HET    TQD             66
HETNAM     TQD 6-{[METHYL(3,4,5-TRIMETHOXYCYCLOHEXYL)AMINO]METHYL}
HETNAM   2 TQD DECAHYDROQUINAZOLINE-2,4-DIAMINE
FORMUL      TQD    C19 H39 N5 O3

RESIDUE   TQQ     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    HA   CB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   HD1  NE1 
CONECT      CD2    3 CG   CE2  CE3 
CONECT      NE1    3 CD1  HE1  CE2 
CONECT      CE2    3 CD2  NE1  CZ2 
CONECT      CE3    3 CD2  HE3  CZ3 
CONECT      CZ2    3 CE2  CH2  O2  
CONECT      CZ3    3 CE3  HZ3  CH2 
CONECT      CH2    3 CZ2  CZ3  N2  
CONECT      O2     1 CZ2 
CONECT      N2     2 CH2  HN2 
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HE3    1 CE3 
CONECT      HZ3    1 CZ3 
CONECT      HN2    1 N2  
END
HET    TQQ             28
HETSYN     TQQ 3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-
HETSYN   2 TQQ ALANINE
HETNAM     TQQ (S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-
HETNAM   2 TQQ YL)PROPANOIC ACID
FORMUL      TQQ    C11 H11 N3 O3

RESIDUE   TQT     55
CONECT      C2'    4 N2'  H2'  N3'  N1' 
CONECT      C4'    4 N3'  H4'  N4'  C4* 
CONECT      C4*    4 C4'  H4*  C5'  C8* 
CONECT      C6'    4 C5'  H6'  C9'  C7' 
CONECT      C7'    4 C6' 1H7' 2H7'  C8' 
CONECT      C8*    4 C4*  C8'  H8*  N1' 
CONECT      C9'    4 C6' 1H9' 2H9'  N*0 
CONECT      C*0    4 N*0 1H*0 2H*0  C*7 
CONECT      C*1    4 C*2  N*0  C*6  H*1 
CONECT      C*2    4 C*1  C*3 1H*2 2H*2 
CONECT      C*3    4 C*2  C*4 1H*3 2H*3 
CONECT      C*4    4 C*3  C*5 1H*4 2H*4 
CONECT      C*5    4 C*4  C*6 1H*5 2H*5 
CONECT      C*6    4 C*1  C*5  C*7  H*6 
CONECT      C*7    4 C*0  C*6 1H*7 2H*7 
CONECT      N1'    3 C2'  C8*  H1' 
CONECT      N2'    3 C2' 1H2' 2H2' 
CONECT      N3'    3 C2'  C4'  H3' 
CONECT      N4'    3 C4' 1H4' 2H4' 
CONECT      C5'    4 C4*  C6' 1H5' 2H5' 
CONECT      C8'    4 C7'  C8* 1H8' 2H8' 
CONECT      N*0    3 C9'  C*0  C*1 
CONECT     1H2'    1 N2' 
CONECT     2H2'    1 N2' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 N3' 
CONECT      H4'    1 C4' 
CONECT     1H4'    1 N4' 
CONECT     2H4'    1 N4' 
CONECT      H4*    1 C4* 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H6'    1 C6' 
CONECT     1H9'    1 C9' 
CONECT     2H9'    1 C9' 
CONECT     1H*0    1 C*0 
CONECT     2H*0    1 C*0 
CONECT     1H*7    1 C*7 
CONECT     2H*7    1 C*7 
CONECT      H*6    1 C*6 
CONECT     1H*5    1 C*5 
CONECT     2H*5    1 C*5 
CONECT     1H*4    1 C*4 
CONECT     2H*4    1 C*4 
CONECT     1H*3    1 C*3 
CONECT     2H*3    1 C*3 
CONECT     1H*2    1 C*2 
CONECT     2H*2    1 C*2 
CONECT      H*1    1 C*1 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT      H8*    1 C8* 
CONECT      H1'    1 N1' 
END
HET    TQT             55
HETNAM     TQT 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-
HETNAM   2 TQT 2,4-DIAMINE
FORMUL      TQT    C17 H33 N5

RESIDUE   TR1     63
CONECT      N      3 CA   CM2  HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    N2  
CONECT      O      1 C   
CONECT      C41    3 C42  C43  C52 
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      C47    3 C48  C49  CM2 
CONECT      C48    3 C47  C50  H48 
CONECT      C49    3 C47  C51  H49 
CONECT      C50    3 C48  C52  H50 
CONECT      C51    3 C49  C52  H51 
CONECT      C52    3 C41  C50  C51 
CONECT      CM2    4 N    C47 HM21 HM22 
CONECT      CB     4 CA   SG   HB1  HB2 
CONECT      SG     2 CB   HSG 
CONECT      N2     3 C    CA2  HN2 
CONECT      CA2    4 N2   C2  HA21 HA22 
CONECT      C2     3 CA2  O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   CB3  C3   HA3 
CONECT      CB3    4 CA3  CG1  CG2  HB3 
CONECT      CG1    4 CB3 HG11 HG12 HG13 
CONECT      CG2    4 CB3 HG21 HG22 HG23 
CONECT      C3     3 CA3  O3   OE  
CONECT      O3     1 C3  
CONECT      OE     2 C3   CM3 
CONECT      CM3    4 OE  HM31 HM32 HM33 
CONECT      HN     1 N   
CONECT      HN2    1 N2  
CONECT      HN3    1 N3  
CONECT      HSG    1 SG  
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H45    1 C45 
CONECT      H46    1 C46 
CONECT      H48    1 C48 
CONECT      H49    1 C49 
CONECT      H50    1 C50 
CONECT      H51    1 C51 
CONECT     HM21    1 CM2 
CONECT     HM22    1 CM2 
CONECT      HA     1 CA  
CONECT      HA3    1 CA3 
CONECT      HB3    1 CB3 
CONECT     HA21    1 CA2 
CONECT     HA22    1 CA2 
CONECT     HM31    1 CM3 
CONECT     HM32    1 CM3 
CONECT     HM33    1 CM3 
CONECT      HB1    1 CB  
CONECT      HB2    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 
END
HET    TR1             63
HETNAM     TR1 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-
HETNAM   2 TR1 PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID
HETNAM   3 TR1 METHYL ESTER
FORMUL      TR1    C24 H31 N3 O4 S1

RESIDUE   TRA     15
CONECT      CA     3 CB   HA   CAC 
CONECT      CB     3 CA   CG   CBC 
CONECT      CG     4 CB   CGC 1HG  2HG  
CONECT      CAC    3 CA   OA1  OA2 
CONECT      CBC    3 CB   OB1  OB2 
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      HA     1 CA  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
END
HET    TRA             15
HETNAM     TRA ACONITATE ION
FORMUL      TRA    C6 H3 O6 3-

RESIDUE   TRB     41
CONECT      N1     3 C2   C1A  HN1 
CONECT      C1A    3 N1   C3A  C10 
CONECT      C2     3 N1   N3   S2  
CONECT      S2     1 C2  
CONECT      N3     3 C2   C4   C3A 
CONECT      C3A    3 C1A  N3   C7A 
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 C4   N6   C11  H5  
CONECT      N6     3 C5   C7   C12 
CONECT      C7     4 N6   C7A 1H7  2H7  
CONECT      C7A    3 C3A  C7   C8  
CONECT      C8     3 C7A  C9   H8  
CONECT      C9     3 C8   C10 CL9  
CONECT     CL9     1 C9  
CONECT      C10    3 C1A  C9   H10 
CONECT      C11    4 C5  1H11 2H11 3H11 
CONECT      C12    4 N6   C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      HN1    1 N1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    TRB             41
HETSYN     TRB 9-CL-TIBO
HETNAM     TRB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-
HETNAM   2 TRB TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TRB    C16 H20 N3 CL1 S1

RESIDUE   TRC     20
CONECT      C1     3 O1   O2   C2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   HO2 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C6   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
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     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      HO4    1 O4  
xxCONECT      HO6    1 O6  
END
HET    TRC             20
HETNAM     TRC TRICARBALLYLIC ACID
FORMUL      TRC    C6 H8 O6

RESIDUE   TRD     41
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
END
HET    TRD             41
HETNAM     TRD TRIDECANE
FORMUL      TRD    C13 H28

RESIDUE   TRE     45
CONECT      C1     4 C2   O1   O5   HC1 
CONECT      C2     4 C1   C3   O2   HC2 
CONECT      C3     4 C2   C4   O3   HC3 
CONECT      C4     4 C3   C5   O4   HC4 
CONECT      C5     4 C4   C6   O5   HC5 
CONECT      C6     4 C5   O6  1HC6 2HC6 
CONECT      O1     2 C1   C1P 
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      C1P    4 O1   C2P  O5P HC1P 
CONECT      C2P    4 C1P  C3P  O2P HC2P 
CONECT      C3P    4 C2P  C4P  O3P HC3P 
CONECT      C4P    4 C3P  C5P  O4P HC4P 
CONECT      C5P    4 C4P  C6P  O5P HC5P 
CONECT      C6P    4 C5P  O6P 1H6P 2H6P 
CONECT      O2P    2 C2P HO2P 
CONECT      O3P    2 C3P HO3P 
CONECT      O4P    2 C4P HO4P 
CONECT      O5P    2 C1P  C5P 
CONECT      O6P    2 C6P HO6P 
CONECT      HO6    1 O6  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HO4    1 O4  
CONECT      HC4    1 C4  
CONECT      HO3    1 O3  
CONECT      HC3    1 C3  
CONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT      HC1    1 C1  
CONECT     HC1P    1 C1P 
CONECT     HC2P    1 C2P 
CONECT     HO2P    1 O2P 
CONECT     HC3P    1 C3P 
CONECT     HO3P    1 O3P 
CONECT     HO4P    1 O4P 
CONECT     HC4P    1 C4P 
CONECT     HC5P    1 C5P 
CONECT     1H6P    1 C6P 
CONECT     2H6P    1 C6P 
CONECT     HO6P    1 O6P 
END
HET    TRE             45
HETSYN     TRE ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     TRE TREHALOSE
FORMUL      TRE    C12 H22 O11

RESIDUE   TRF     29
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   NE1  HD1 
CONECT      NE1    3 CD1  CE2  C1  
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      C1     3 NE1  O1   HC1 
CONECT      O1     1 C1  
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HZ2    1 CZ2 
CONECT      HH2    1 CH2 
CONECT      HZ3    1 CZ3 
CONECT      HE3    1 CE3 
xxCONECT      HXT    1 OXT 
CONECT      HC1    1 C1  
END
HET    TRF             29
HETNAM     TRF N1-FORMYL-TRYPTOPHAN
FORMUL      TRF    C12 H12 N2 O3

RESIDUE   TRG     30
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   CE  1HD  2HD  
CONECT      CE     4 CD   NZ  1HE  2HE  
CONECT      NZ     3 CE   CH1  CH2 
CONECT      CH1    4 NZ  1HH1 2HH1 3HH1 
CONECT      CH2    4 NZ  1HH2 2HH2 3HH2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HH1    1 CH1 
CONECT     2HH1    1 CH1 
CONECT     3HH1    1 CH1 
CONECT     1HH2    1 CH2 
CONECT     2HH2    1 CH2 
CONECT     3HH2    1 CH2 
xxCONECT      HXT    1 OXT 
END
HET    TRG             30
HETNAM     TRG L-(N,N DIMETHYL)LYSINE
FORMUL      TRG    C8 H18 N2 O2

RESIDUE   TRH     61
CONECT      O4P    2 P2  OH4P 
CONECT      P2     4 O4P  O3P  O1   OPP 
CONECT      O3P    1 P2  
CONECT      O1     2 P2   C1  
CONECT      C1     4 O1   C2   O5   HC1 
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  1HC6 2HC6 3HC6 
CONECT      OPP    2 P2   P   
CONECT      P      4 OPP  O1P  O2P  O5' 
CONECT      O1P    2 P   OH1P 
CONECT      O2P    1 P   
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3' CH4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  O3'  C2' CH3' 
CONECT      O3'    2 C3' OH3' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C1'    4 O4'  C2'  N11 CH1' 
CONECT      N11    3 C1'  C21  C61 
CONECT      C21    3 N11  O21  N31 
CONECT      O21    1 C21 
CONECT      N31    3 C21  C41 NH31 
CONECT      C41    3 N31  O41  C51 
CONECT      O41    1 C41 
CONECT      C51    3 C41  C5A  C61 
CONECT      C5A    4 C51 1HCA 2HCA 3HCA 
CONECT      C61    3 N11  C51 CH61 
CONECT     1HCA    1 C5A 
CONECT     2HCA    1 C5A 
CONECT     3HCA    1 C5A 
CONECT     NH31    1 N31 
CONECT     CH1'    1 C1' 
CONECT     CH61    1 C61 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     OH3'    1 O3' 
CONECT     CH3'    1 C3' 
CONECT     CH4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
xxCONECT     OH1P    1 O1P 
xxCONECT     OH4P    1 O4P 
CONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT      HO3    1 O3  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HO4    1 O4  
CONECT      HC5    1 C5  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
CONECT      HC1    1 C1  
END
HET    TRH             61
HETNAM     TRH 2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE
FORMUL      TRH    C16 H26 N2 O15 P2

RESIDUE   TRI      8
CONECT      N1     2 N2   C5  
CONECT      N2     2 N1   C3  
CONECT      C3     3 N2   N4   H3  
CONECT      N4     3 C3   C5   HN4 
CONECT      C5     3 N1   N4   H5  
CONECT      H3     1 C3  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
END
HET    TRI              8
HETNAM     TRI 1,2,4-TRIAZOLE
FORMUL      TRI    C2 H3 N3

RESIDUE   TRJ     22
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CG  1HA  2HA  
CONECT      CG     3 CA   CD1  CD2 
CONECT      CD1    3 CG   CE1 1HD1 
CONECT      CD2    3 CG   CE2 1HD2 
CONECT      CE1    3 CD1  CZ   CB  
CONECT      CE2    3 CD2  CZ  1HE2 
CONECT      CZ     3 CE1  CE2 1HZ  
CONECT      CB     4 CE1  N2  1HB  2HB  
CONECT      N2     3 CB  1HN2 2HN2 
CONECT     1HD2    1 CD2 
CONECT     1HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     1HD1    1 CD1 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    TRJ             22
HETNAM     TRJ META-DI(AMINOMETHYL)BENZENE
FORMUL      TRJ    C8 H12 N2

RESIDUE   TRL     64
CONECT      O1     1 C28 
CONECT      C28    3 O1   C27  H28 
CONECT      C27    4 C28  C3   C8   H27 
CONECT      C3     4 C27  C4  1HC3 2HC3 
CONECT      C4     4 C3  1HC4 2HC4 3HC4 
CONECT      C8     4 C27  N10  C14  HC8 
CONECT      N10    3 C8   C9   C2  
CONECT      C9     4 N10  C12 1HC9 2HC9 
CONECT      C12    4 C9   C14 1H12 2H12 
CONECT      C14    4 C8   C12  N3   H14 
CONECT      N3     3 C14  S1   HN3 
CONECT      S1     4 N3   O4   O5   C1  
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      C1     4 S1  1HC1 2HC1 3HC1 
CONECT      C2     3 N10  O2   C5  
CONECT      O2     1 C2  
CONECT      C5     4 C2   C6   N1   HC5 
CONECT      C6     4 C5   C13  C7   HC6 
CONECT      C13    4 C6  1H13 2H13 3H13 
CONECT      C7     4 C6  1HC7 2HC7 3HC7 
CONECT      N1     3 C5   C11  HN1 
CONECT      C11    3 N1   O3   O6  
CONECT      O3     1 C11 
CONECT      O6     2 C11  C15 
CONECT      C15    4 O6   C21  C26  C25 
CONECT      C21    4 C15 1H21 2H21 3H21 
CONECT      C26    4 C15 1H26 2H26 3H26 
CONECT      C25    4 C15 1H25 2H25 3H25 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H14    1 C14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT      HN3    1 N3  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HN1    1 N1  
CONECT      HC8    1 C8  
END
HET    TRL             64
HETSYN     TRL GW472467X
HETNAM     TRL {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-
HETNAM   2 TRL PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID
HETNAM   3 TRL TERT-BUTYL ESTER
FORMUL      TRL    C19 H35 N3 O6 S1

RESIDUE   TRM     18
CONECT      NG     2 CD1  CD2 
CONECT      CD1    3 NG   NE1  C   
CONECT      NE1    3 CD1  CE2 1HE1 
CONECT      CE2    3 NE1  CZ2  CD2 
CONECT      CZ2    3 CE2  CH2 1HZ2 
CONECT      CH2    3 CZ2  CZ3 1HH2 
CONECT      CZ3    3 CH2  CE3 1HZ3 
CONECT      CE3    3 CZ3  CD2 1HE3 
CONECT      CD2    3 NG   CE2  CE3 
CONECT      C      3 CD1  O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HH2    1 CH2 
CONECT     1HZ2    1 CZ2 
CONECT     1HZ3    1 CZ3 
CONECT     1HE3    1 CE3 
CONECT     1HE1    1 NE1 
xxCONECT      HXT    1 OXT 
END
HET    TRM             18
HETNAM     TRM 1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID
FORMUL      TRM    C8 H6 N2 O2

RESIDUE   TRN     26
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   NE1  HD1 
CONECT      CD2    3 CG   CE2  CE3 
CONECT      NE1    3 CD1  CE2  HNE 
CONECT      CE2    3 CD2  NE1  NZ2 
CONECT      CE3    3 CD2  CZ3  HE3 
CONECT      NZ2    2 CE2  CH2 
CONECT      CH2    3 NZ2  CZ3  HH2 
CONECT      CZ3    3 CE3  CH2  HZ3 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HNE    1 NE1 
CONECT      HE3    1 CE3 
CONECT      HH2    1 CH2 
CONECT      HZ3    1 CZ3 
xxCONECT      HXT    1 OXT 
END
HET    TRN             26
HETNAM     TRN NZ2-TRYPTOPHAN
FORMUL      TRN    C10 H11 N3 O2

RESIDUE   TRO     28
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   NE1  OD1 
CONECT      OD1    2 CD1  HOD 
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     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HOD    1 OD1 
CONECT      HE1    1 NE1 
CONECT      HZ2    1 CZ2 
CONECT      HH2    1 CH2 
CONECT      HZ3    1 CZ3 
CONECT      HE3    1 CE3 
xxCONECT      HXT    1 OXT 
END
HET    TRO             28
HETNAM     TRO 2-HYDROXY-TRYPTOPHAN
FORMUL      TRO    C11 H12 N2 O3

RESIDUE   TRP     27
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  1HB  2HB  
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  HZ2 
CONECT      CZ3    3 CE3  CH2  HZ3 
CONECT      CH2    3 CZ2  CZ3  HH2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HE3    1 CE3 
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
CONECT      HH2    1 CH2 
xxCONECT      HXT    1 OXT 
END
HET    TRP             27
HETNAM     TRP TRYPTOPHAN
FORMUL      TRP    C11 H12 N2 O2

RESIDUE   TRQ     27
CONECT      N      3 CA  1HN  2HN  
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  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   NE1  HD1 
CONECT      NE1    3 CD1  CE2  HNE 
CONECT      CE2    3 NE1  CZ2  CD2 
CONECT      CZ2    3 CE2  CH2  O7  
CONECT      CH2    3 CZ2  CZ3  O6  
CONECT      CZ3    3 CH2  CE3  HZ3 
CONECT      CE3    3 CZ3  CD2  HE3 
CONECT      CD2    3 CG   CE2  CE3 
CONECT      O6     1 CH2 
CONECT      O7     1 CZ2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HNE    1 NE1 
CONECT      HZ3    1 CZ3 
CONECT      HE3    1 CE3 
END
HET    TRQ             27
HETNAM     TRQ 2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-
HETNAM   2 TRQ PROPIONIC ACID
FORMUL      TRQ    C11 H10 N2 O4

RESIDUE   TRR     40
CONECT      N1     3 C2   C6   H1  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N4   C5  
CONECT      N4     3 C4  1H4  2H4  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 N1   C5   H6  
CONECT      C7     4 C5   C11 1H7  2H7  
CONECT      C11    3 C7   C12  C16 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  O13 
CONECT      C14    3 C13  C15  O14 
CONECT      C15    3 C14  C16  O15 
CONECT      C16    3 C11  C15  H16 
CONECT      O13    2 C13  C17 
CONECT      O14    2 C14  C18 
CONECT      O15    2 C15  C19 
CONECT      C17    4 O13 1H17 2H17 3H17 
CONECT      C18    4 O14 1H18 2H18 3H18 
CONECT      C19    4 O15 1H19 2H19 3H19 
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     1H4     1 N4  
CONECT     2H4     1 N4  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    TRR             40
HETNAM     TRR 2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM
FORMUL      TRR    C14 H19 N4 O3 1+

RESIDUE   TRS     20
CONECT      C      4 C1   C2   C3   N   
CONECT      C1     4 C    O1  1H1  2H1  
CONECT      C2     4 C    O2  1H2  2H2  
CONECT      C3     4 C    O3  1H3  2H3  
CONECT      N      4 C   1HN  2HN  3HN  
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     3HN     1 N   
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
END
HET    TRS             20
HETSYN     TRS TRIS BUFFER
HETNAM     TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
FORMUL      TRS    C4 H12 N1 O3 1+

RESIDUE   TRT     61
CONECT      C25    4 O24 1H25 2H25 3H25 
CONECT      O24    2 C25  C23 
CONECT      C23    4 O24  C22 1H23 2H23 
CONECT      C22    4 C23  O21 1H22 2H22 
CONECT      O21    2 C22  C20 
CONECT      C20    4 O21  C19 1H20 2H20 
CONECT      C19    4 C20  O18 1H19 2H19 
CONECT      O18    2 C19  C17 
CONECT      C17    4 O18  C16 1H17 2H17 
CONECT      C16    4 C17  O15 1H16 2H16 
CONECT      O15    2 C16  C12 
CONECT      C12    3 O15  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  C6  
CONECT      C6     4 C9   C8   C7   C5  
CONECT      C8     4 C6  1H8C 2H8C 3H8C 
CONECT      C7     4 C6  1H7C 2H7C 3H7C 
CONECT      C5     4 C6   C1  1H5C 2H5C 
CONECT      C1     4 C5   C2   C4   C3  
CONECT      C2     4 C1  1H2C 2H2C 3H2C 
CONECT      C4     4 C1  1H4C 2H4C 3H4C 
CONECT      C3     4 C1  1H3C 2H3C 3H3C 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H13    1 C13 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H10    1 C10 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     3H2C    1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     3H4C    1 C4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     3H3C    1 C3  
END
HET    TRT             61
HETSYN     TRT 1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-
HETSYN   2 TRT TETRAMETHYLBUTYL)BENZENE
HETNAM     TRT FRAGMENT OF TRITON X-100
FORMUL      TRT    C21 H36 O4

RESIDUE   TRU     28
CONECT      S1     4 N10  O17  O16  C2  
CONECT      O17    1 S1  
CONECT      O16    1 S1  
CONECT      N10    3 S1   C9   H10 
CONECT      C9     4 N10  N8   C18  H9  
CONECT      C18    4 C9  CL20 CL19  H18 
CONECT     CL20    1 C18 
CONECT     CL19    1 C18 
CONECT      N8     3 C9   C3   HN8 
CONECT      C3     3 N8   C4   C2  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6  CL11 
CONECT     CL11    1 C5  
CONECT      C6     3 C5   S12  C7  
CONECT      S12    4 C6   N15  O14  O13 
CONECT      N15    3 S12 1H15 2H15 
CONECT      O14    1 S12 
CONECT      O13    1 S12 
CONECT      C7     3 C6   C2   H7  
CONECT      C2     3 S1   C3   C7  
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT      H4     1 C4  
CONECT      HN8    1 N8  
CONECT      H9     1 C9  
CONECT      H10    1 N10 
CONECT      H7     1 C7  
CONECT      H18    1 C18 
END
HET    TRU             28
HETNAM     TRU 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-
HETNAM   2 TRU BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE
FORMUL      TRU    C8 H8 N3 O4 CL3 S2

RESIDUE   TRW     41
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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  O7  
CONECT      CZ3    3 CE3  CH2  HZ3 
CONECT      CH2    3 CZ2  CZ3  N6  
CONECT      N6     3 CH2  N1   HN6 
CONECT      O7     2 CZ2  HO7 
CONECT      C      3 CA   O    HC  
CONECT      O      1 C   
CONECT      N1     3 N6   C1   HN1 
CONECT      C1     3 N1   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   HC6 
CONECT      HC     1 C   
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HE3    1 CE3 
CONECT      HZ3    1 CZ3 
CONECT      HN6    1 N6  
CONECT      HN1    1 N1  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HO7    1 O7  
END
HET    TRW             41
HETSYN     TRW PHENYLHYDRAZINE ADDUCT
HETNAM     TRW TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-
HETNAM   2 TRW HYDRAZINO)OCTAHYDRO-INDOL-7-OL
FORMUL      TRW    C17 H18 N4 O2

RESIDUE   TRX     28
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  1HB  2HB  
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  HZ2 
CONECT      CZ3    3 CE3  CH2  HZ3 
CONECT      CH2    3 CZ2  CZ3  OH2 
CONECT      OH2    2 CH2  HH2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 NE1 
CONECT      HE3    1 CE3 
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
CONECT      HH2    1 OH2 
xxCONECT      HXT    1 OXT 
END
HET    TRX             28
HETNAM     TRX 6-HYDROXYTRYPTOPHAN
FORMUL      TRX    C11 H12 N2 O3

RESIDUE   TRZ     51
CONECT      C1     3 C2   C    C7  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   C9  
CONECT      C4     3 C3   C5   C11 
CONECT      C5     3 C4   C    H5  
CONECT      C      3 C1   C5   C6  
CONECT      C9     4 C3   C10  C16  C17 
CONECT      C10    4 C9   C11  C15  H10 
CONECT      C11    4 C4   C10  C13  H11 
CONECT      C13    4 C11  C12  C14  H13 
CONECT      C12    4 C13 1H12 2H12 3H12 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C15    4 C10 1H15 2H15 3H15 
CONECT      C16    4 C9  1H16 2H16 3H16 
CONECT      C17    4 C9  1H17 2H17 3H17 
CONECT      C7     4 C1  1H7  2H7  3H7  
CONECT      C8     4 C18  C6  1H8  2H8  
CONECT      C18    4 C8   C19 1H18 2H18 
CONECT      C19    3 C18  O2   O3  
CONECT      O2     1 C19 
CONECT      O3     2 C19  HO3 
CONECT      C6     3 C    C8   O   
CONECT      O      1 C6  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H13    1 C13 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
xxCONECT      HO3    1 O3  
END
HET    TRZ             51
HETNAM     TRZ TRAZEOLIDE
FORMUL      TRZ    C20 H28 O3

RESIDUE   TS      36
CONECT      P      4 O5*  O1P  S2P  O3P 
CONECT      O1P    2 P   1HOP 
CONECT      S2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5M 
CONECT      C5M    4 C5  1HM5 2HM5 3HM5 
CONECT      C6     3 N1   C5   H6  
xxCONECT     1HOP    1 O1P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
CONECT      H6     1 C6  
END
HET    TS              36
HETNAM     TS  THYMIDINE-5'-THIOPHOSPHATE
FORMUL      TS     C10 H15 N2 O7 P1 S1

RESIDUE   TS0     53
CONECT      O2     1 C2  
CONECT      C2     3 O2   N3   N1  
CONECT      N3     3 C2   C4   H3  
CONECT      N1     3 C2   C8   H1  
CONECT      C8     3 N1   C9   N7  
CONECT      C9     3 C8   C4   N5  
CONECT      C4     3 N3   C9   O4  
CONECT      O4     1 C4  
CONECT      N7     3 C8   C10  C6  
CONECT      C10    4 N7   C11 1H10 2H10 
CONECT      C11    4 C10  C12  O19  H11 
CONECT      C12    4 C11  C13  O21  H12 
CONECT      C13    4 C12  C14  O23  H13 
CONECT      C14    4 C13  O26 1H14 2H14 
CONECT      O26    2 C14  H26 
CONECT      O23    2 C13  H23 
CONECT      O21    2 C12  H21 
CONECT      O19    2 C11  H19 
CONECT      C6     3 N7   O6   N5  
CONECT      O6     1 C6  
CONECT      N5     3 C9   C6   C15 
CONECT      C15    4 N5   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  O27 1H18 2H18 
CONECT      O27    2 C18  P   
CONECT      P      4 O27  O33  O31  O32 
CONECT      O33    2 P    H33 
CONECT      O31    2 P    H31 
CONECT      O32    1 P   
CONECT      H3     1 N3  
CONECT      H1     1 N1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H19    1 O19 
CONECT      H13    1 C13 
CONECT      H21    1 O21 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H23    1 O23 
CONECT      H26    1 O26 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
xxCONECT      H33    1 O33 
xxCONECT      H31    1 O31 
END
HET    TS0             53
HETNAM     TS0 4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-
HETNAM   2 TS0 TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-
HETNAM   3 TS0 YL}BUTYL DIHYDROGEN PHOSPHATE
FORMUL      TS0    C14 H23 N4 O11 P1

RESIDUE   TS1     53
CONECT      O2     1 C2  
CONECT      C2     3 O2   N3   N1  
CONECT      N3     3 C2   C4   H3  
CONECT      N1     3 C2   C8   H1  
CONECT      C8     3 N1   C9   N7  
CONECT      C9     3 C8   C4   N5  
CONECT      C4     3 N3   C9   O4  
CONECT      O4     1 C4  
CONECT      N7     3 C8   C10  C6  
CONECT      C10    4 N7   C11 1H10 2H10 
CONECT      C11    4 C10  C12  O19  H11 
CONECT      C12    4 C11  C13  O21  H12 
CONECT      C13    4 C12  C14  O23  H13 
CONECT      C14    4 C13  O26 1H14 2H14 
CONECT      O26    2 C14  H26 
CONECT      O23    2 C13  H23 
CONECT      O21    2 C12  H21 
CONECT      O19    2 C11  H19 
CONECT      C6     3 N7   O6   N5  
CONECT      O6     1 C6  
CONECT      N5     3 C9   C6   C15 
CONECT      C15    4 N5   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  O27 1H18 2H18 
CONECT      O27    2 C18  P   
CONECT      P      4 O27  O33  O31  O32 
CONECT      O33    2 P    H33 
CONECT      O31    2 P    H31 
CONECT      O32    1 P   
CONECT      H3     1 N3  
CONECT      H1     1 N1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H19    1 O19 
CONECT      H13    1 C13 
CONECT      H21    1 O21 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H23    1 O23 
CONECT      H26    1 O26 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
xxCONECT      H33    1 O33 
xxCONECT      H31    1 O31 
END
HET    TS1             53
HETNAM     TS1 4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-
HETNAM   2 TS1 TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-
HETNAM   3 TS1 YL}BUTYL DIHYDROGEN PHOSPHATE
FORMUL      TS1    C14 H23 N4 O11 P1

RESIDUE   TS2     95
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  OE1  OE2 
CONECT      OE1    1 C1  
CONECT      OE2    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  O1   N2  
CONECT      O1     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 1HB2 2HB2 
CONECT      SG2    2 CB2  SG5 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   N3' 
CONECT      O3     1 C3  
CONECT      N4     3 CA4  HN4  C5  
CONECT      CA4    4 N4   C4  1HA4 2HA4 
CONECT      C4     3 CA4  O4   N1' 
CONECT      O4     1 C4  
CONECT      C5     3 N4   CA5  O5  
CONECT      O5     1 C5  
CONECT      CA5    4 C5   N5   CB5  HA5 
CONECT      N5     3 CA5  CD6  HN5 
CONECT      CB5    4 CA5  SG5 1HB5 2HB5 
CONECT      SG5    2 SG2  CB5 
CONECT      CA6    4 C6   N6   CB6  HA6 
CONECT      C6     3 CA6  OE6  OE7 
CONECT      OE6    1 C6  
CONECT      OE7    2 C6   HO7 
CONECT      N6     3 CA6 1HN6 2HN6 
CONECT      CB6    4 CA6  CG6 1HB6 2HB6 
CONECT      CG6    4 CB6  CD6 1HG6 2HG6 
CONECT      CD6    3 N5   CG6  O6  
CONECT      O6     1 CD6 
CONECT      N1'    3 C4   C1' 'HN1 
CONECT      C1'    4 N1'  C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      N2'    3 C4'  C3' 'HN2 
CONECT      C3'    4 C2'  N2' 1H3' 2H3' 
CONECT      C4'    4 N2'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  N3' 1H7' 2H7' 
CONECT      N3'    3 C3   C7' 'HN3 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      HO2    1 OE2 
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HN4    1 N4  
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT      HA5    1 CA5 
CONECT      HN5    1 N5  
CONECT     1HB5    1 CB5 
CONECT     2HB5    1 CB5 
CONECT      HA6    1 CA6 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT     1HG6    1 CG6 
CONECT     2HG6    1 CG6 
xxCONECT      HO7    1 OE7 
CONECT     'HN1    1 N1' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     'HN2    1 N2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     'HN3    1 N3' 
END
HET    TS2             95
HETSYN     TS2 RING WITH GLUTATHIONE AND SPERMIDINE
HETNAM     TS2 2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,
HETNAM   2 TS2 22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-
HETNAM   3 TS2 CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID
FORMUL      TS2    C27 H47 N9 O10 S2

RESIDUE   TS3     97
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  OE1  OE2 
CONECT      OE1    1 C1  
CONECT      OE2    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  O1   N2  
CONECT      O1     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 1HB2 2HB2 
CONECT      SG2    2 CB2  HS2 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   N3' 
CONECT      O3     1 C3  
CONECT      N4     3 CA4  HN4  C5  
CONECT      CA4    4 N4   C4  1HA4 2HA4 
CONECT      C4     3 CA4  O4   N1' 
CONECT      O4     1 C4  
CONECT      C5     3 N4   CA   O5  
CONECT      O5     1 C5  
CONECT      CA     4 C5   N5   CB   HA  
CONECT      N5     3 CA   CD6  HN5 
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   HSG 
CONECT      CA6    4 C6   N6   CB6  HA6 
CONECT      C6     3 CA6  OE6  OE7 
CONECT      OE6    1 C6  
CONECT      OE7    2 C6   HO7 
CONECT      N6     3 CA6 1HN6 2HN6 
CONECT      CB6    4 CA6  CG6 1HB6 2HB6 
CONECT      CG6    4 CB6  CD6 1HG6 2HG6 
CONECT      CD6    3 N5   CG6  O6  
CONECT      O6     1 CD6 
CONECT      N1'    3 C4   C1' 'HN1 
CONECT      C1'    4 N1'  C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      N2'    3 C4'  C3' 'HN2 
CONECT      C3'    4 C2'  N2' 1H3' 2H3' 
CONECT      C4'    4 N2'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  N3' 1H7' 2H7' 
CONECT      N3'    3 C3   C7' 'HN3 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      HO2    1 OE2 
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HS2    1 SG2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HN4    1 N4  
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT      HA     1 CA  
CONECT      HN5    1 N5  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HSG    1 SG  
CONECT      HA6    1 CA6 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT     1HG6    1 CG6 
CONECT     2HG6    1 CG6 
xxCONECT      HO7    1 OE7 
CONECT     'HN1    1 N1' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     'HN2    1 N2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     'HN3    1 N3' 
END
HET    TS3             97
HETNAM     TS3 BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AMINOPROPYL]AMINE
FORMUL      TS3    C27 H49 N9 O10 S2

RESIDUE   TS4    124
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  OE1  OE2 
CONECT      OE1    1 C1  
CONECT      OE2    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  O1   N2  
CONECT      O1     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 1HB2 2HB2 
CONECT      SG2    2 CB2  SG5 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   N1' 
CONECT      O3     1 C3  
CONECT      N4     3 CA4  HN4  C5  
CONECT      CA4    4 N4   C4  1HA4 2HA4 
CONECT      C4     3 CA4  O4   N1T 
CONECT      O4     1 C4  
CONECT      C5     3 N4   CA5  O5  
CONECT      O5     1 C5  
CONECT      CA5    4 C5   N5   CB5  HA5 
CONECT      N5     3 CA5  CD6  HN5 
CONECT      CB5    4 CA5  SG5 1HB5 2HB5 
CONECT      SG5    2 SG2  CB5 
CONECT      CA6    4 C6   N6   CB6  HA6 
CONECT      C6     3 CA6  OE6  OE7 
CONECT      OE6    1 C6  
CONECT      OE7    2 C6   HO7 
CONECT      N6     3 CA6 1HN6 2HN6 
CONECT      CB6    4 CA6  CG6 1HB6 2HB6 
CONECT      CG6    4 CB6  CD6 1HG6 2HG6 
CONECT      CD6    3 N5   CG6  O6  
CONECT      O6     1 CD6 
CONECT      N1'    3 C3   C1' 'HN1 
CONECT      C1'    4 N1'  C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      N2'    3 C4'  C3' 'HN2 
CONECT      C3'    4 C2'  N2' 1H3' 2H3' 
CONECT      C4'    4 N2'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  N3' 1H7' 2H7' 
CONECT      N3'    3 C7' 1HN3 2HN3 
CONECT      N1T    3 C4   C1T  HN1 
CONECT      C1T    4 N1T  C2T 1H1T 2H1T 
CONECT      C2T    4 C1T  C3T 1H2T 2H2T 
CONECT      C3T    4 C2T  N2T 1H3T 2H3T 
CONECT      N2T    3 C3T  C4T  H2N 
CONECT      C4T    4 N2T  C5T 1H4T 2H4T 
CONECT      C5T    4 C4T  C6T 1H5T 2H5T 
CONECT      C6T    4 C5T  C7T 1H6T 2H6T 
CONECT      C7T    4 C6T  N3T 1H7T 2H7T 
CONECT      N3T    3 C7T 1HNT 2HNT 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      HO2    1 OE2 
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      HN4    1 N4  
CONECT     1HA4    1 CA4 
CONECT     2HA4    1 CA4 
CONECT      HA5    1 CA5 
CONECT      HN5    1 N5  
CONECT     1HB5    1 CB5 
CONECT     2HB5    1 CB5 
CONECT      HA6    1 CA6 
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HB6    1 CB6 
CONECT     2HB6    1 CB6 
CONECT     1HG6    1 CG6 
CONECT     2HG6    1 CG6 
xxCONECT      HO7    1 OE7 
CONECT     'HN1    1 N1' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     'HN2    1 N2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1HN3    1 N3' 
CONECT     2HN3    1 N3' 
CONECT      HN1    1 N1T 
CONECT     1H1T    1 C1T 
CONECT     2H1T    1 C1T 
CONECT     1H2T    1 C2T 
CONECT     2H2T    1 C2T 
CONECT     1H3T    1 C3T 
CONECT     2H3T    1 C3T 
CONECT      H2N    1 N2T 
CONECT     1H4T    1 C4T 
CONECT     2H4T    1 C4T 
CONECT     1H5T    1 C5T 
CONECT     2H5T    1 C5T 
CONECT     1H6T    1 C6T 
CONECT     2H6T    1 C6T 
CONECT     1H7T    1 C7T 
CONECT     2H7T    1 C7T 
CONECT     1HNT    1 N3T 
CONECT     2HNT    1 N3T 
END
HET    TS4            124
HETNAM     TS4 GLUTATHIONYLSPERMIDINE DISULFIDE
FORMUL      TS4    C34 H66 N12 O10 S2

RESIDUE   TS5     63
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CA1    4 N1   C1   CB1  HA1 
CONECT      C1     3 CA1  OE1  OE2 
CONECT      OE1    1 C1  
CONECT      OE2    2 C1   HO2 
CONECT      CB1    4 CA1  CG1 1HB1 2HB1 
CONECT      CG1    4 CB1  CD1 1HG1 2HG1 
CONECT      CD1    3 CG1  O1   N2  
CONECT      O1     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 1HB2 2HB2 
CONECT      SG2    2 CB2  HG2 
CONECT      N3     3 C2   CA3  HN3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  O3   N1' 
CONECT      O3     1 C3  
CONECT      N1'    3 C3   C1' 'HN1 
CONECT      C1'    4 N1'  C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      N2'    3 C4'  C3' 'HN2 
CONECT      C3'    4 C2'  N2' 1H3' 2H3' 
CONECT      C4'    4 N2'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  C7' 1H6' 2H6' 
CONECT      C7'    4 C6'  N3' 1H7' 2H7' 
CONECT      N3'    3 C7' 1HN3 2HN3 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
xxCONECT      HO2    1 OE2 
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT      HN2    1 N2  
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HN3    1 N3  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     'HN1    1 N1' 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     'HN2    1 N2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     1HN3    1 N3' 
CONECT     2HN3    1 N3' 
CONECT      HG2    1 SG2 
END
HET    TS5             63
HETNAM     TS5 GLUTATHIONYLSPERMIDINE
FORMUL      TS5    C17 H34 N6 O5 S1

RESIDUE   TSA     28
CONECT      C1     4 C2   C6   C9   C10 
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     4 C3   C5   O5   H4  
CONECT      O5     2 C4   HO5 
CONECT      C5     4 C4   C6   O7   H5  
CONECT      C6     4 C1   C5  1H6  2H6  
CONECT      O7     2 C5   C8  
CONECT      C8     4 O7   C9   C11  H8  
CONECT      C9     4 C1   C8  1H9  2H9  
CONECT      C10    3 C1   O1   O2  
CONECT      O1     1 C10 
CONECT      O2     2 C10  HO2 
CONECT      C11    3 C8   O3   O4  
CONECT      O3     1 C11 
CONECT      O4     2 C11  HO4 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO5    1 O5  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
xxCONECT      HO2    1 O2  
xxCONECT      HO4    1 O4  
END
HET    TSA             28
HETNAM     TSA 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-
HETNAM   2 TSA DICARBOXYLIC ACID
FORMUL      TSA    C10 H12 O6

RESIDUE   TSB     51
CONECT      CG2    41HG2 2HG2 3HG2  CB  
CONECT      N      3 CA  1HN1 2HN1 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CG2  CA   OG1  HB  
CONECT      OG1    2 CB   HG1 
CONECT      C      3 CA   O    N8  
CONECT      O      1 C   
CONECT      N8     3 C    S1   HN8 
CONECT      S1     4 N8   O1S  O2S  O5* 
CONECT      O1S    1 S1  
CONECT      O2S    1 S1  
CONECT      O5*    2 S1   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      HN8    1 N8  
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HG1    1 OG1 
CONECT     1HN1    1 N   
CONECT     2HN1    1 N   
END
HET    TSB             51
HETNAM     TSB 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE
FORMUL      TSB    C14 H21 N7 O8 S1

RESIDUE   TSC     25
CONECT      O1     2 HO1  CA  
CONECT      CA     4 O1   HA   N    CB  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   HD1  NE1 
CONECT      NE1    3 CD1  HE1  CE2 
CONECT      CE2    3 NE1  CZ2  CD2 
CONECT      CD2    3 CG   CE2  CE3 
CONECT      CZ2    3 CE2  HZ2  CH2 
CONECT      CH2    3 CZ2  HH2  CZ3 
CONECT      CZ3    3 CH2  HZ3  CE3 
CONECT      CE3    3 CD2  CZ3  HE3 
CONECT      HO1    1 O1  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     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 
END
HET    TSC             25
HETNAM     TSC (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL
FORMUL      TSC    C10 H12 N2 O1

RESIDUE   TSD     22
CONECT      C1     3 C2   O12  O13 
CONECT      O12    1 C1  
CONECT      O13    1 C1  
CONECT      C2     4 C1   C3  1D2  2D2  
CONECT      C3     4 C2  SI4  1D3  2D3  
CONECT     SI4     4 C3   C4   C5   C6  
CONECT      C4     4SI4  1H4  2H4  3H4  
CONECT      C5     4SI4  1H5  2H5  3H5  
CONECT      C6     4SI4  1H6  2H6  3H6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1D3     1 C3  
CONECT     2D3     1 C3  
CONECT     1D2     1 C2  
CONECT     2D2     1 C2  
END
HET    TSD             22
HETNAM     TSD 3-TRIMETHYLSILYL-PROPIONATE-2,2,3,3,-D4
FORMUL      TSD    C6 H9 O2 SI1 D4

RESIDUE   TSE     13
CONECT      C3P    3 O4P  O5P  C2P 
CONECT      O4P    2 C3P  H4P 
CONECT      O5P    1 C3P 
CONECT      P      4 C2P  S1P  O3P  O2P 
CONECT      S1P    1 P   
CONECT      C2P    4 C3P  P   1H2P 2H2P 
CONECT      O3P    2 P   3HOP 
CONECT      O2P    2 P   2HOP 
CONECT      H4P    1 O4P 
CONECT     1H2P    1 C2P 
CONECT     2H2P    1 C2P 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    TSE             13
HETNAM     TSE THIOPHOSPHONOACETIC ACID
FORMUL      TSE    C2 H5 O4 P1 S1

RESIDUE   TSF     55
CONECT      O2P    1 P   
CONECT      P      4 O2P  O3P  O1P  C19 
CONECT      O3P    2 P    H3P 
CONECT      O1P    2 P    H1P 
CONECT      C19    4 P    F1   F2   C18 
CONECT      F1     1 C19 
CONECT      F2     1 C19 
CONECT      C18    4 C19  C17 1H18 2H18 
CONECT      C17    4 C18  C16 1H17 2H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  N5  1H15 2H15 
CONECT      N5     3 C15  C9   C6  
CONECT      C9     3 N5   C4   C8  
CONECT      C4     3 C9   O2   N3  
CONECT      O2     1 C4  
CONECT      N3     3 C4   C2   H3  
CONECT      C6     3 N5   O4   N7  
CONECT      O4     1 C6  
CONECT      N7     3 C6   C8   C10 
CONECT      C8     3 C9   N7   N1  
CONECT      N1     3 C8   C2   H1  
CONECT      C2     3 N3   N1   O1  
CONECT      O1     1 C2  
CONECT      C10    4 N7   C11 1H10 2H10 
CONECT      C11    4 C10  O19  C12  H11 
CONECT      O19    2 C11  H19 
CONECT      C12    4 C11  O21  C13  H12 
CONECT      O21    2 C12  H21 
CONECT      C13    4 C12  O23  C14  H13 
CONECT      O23    2 C13  H23 
CONECT      C14    4 C13  O26 1H14 2H14 
CONECT      O26    2 C14  H26 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H3     1 N3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H1     1 N1  
CONECT      H11    1 C11 
CONECT      H19    1 O19 
CONECT      H12    1 C12 
CONECT      H21    1 O21 
CONECT      H13    1 C13 
CONECT      H23    1 O23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H26    1 O26 
xxCONECT      H3P    1 O3P 
xxCONECT      H1P    1 O1P 
END
HET    TSF             55
HETNAM     TSF 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)
HETNAM   2 TSF 1,1 DIFLUOROPENTANE-1-PHOSPHATE
FORMUL      TSF    C15 H23 N4 O10 F2 P1

RESIDUE   TSH     22
CONECT      N      2 HN   CA  
CONECT      CA     3 N    HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD2    3 CG   CE3  CE2 
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  HE1 
CONECT      CD1    3 CG   NE1  HD1 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     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 
END
HET    TSH             22
HETNAM     TSH 2-(1H-INDOL-3-YL)ETHANIMINE
FORMUL      TSH    C10 H10 N2

RESIDUE   TSI     21
CONECT      C2     4 N1   C3   HC2  HC1 
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C3     4 C2   C5   O4   C6  
CONECT      C5     4 C3  1HC  2HC  3HC  
CONECT      O4     2 C3   HO4 
CONECT      C6     4 C3   O7   C8   HC6 
CONECT      C8     4 C6  1H A 2H B 3H C 
CONECT      O7     2 C6   HO7 
CONECT      HC1    1 C2  
CONECT      HC2    1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HC     1 C5  
CONECT     2HC     1 C5  
CONECT     3HC     1 C5  
CONECT      HO4    1 O4  
CONECT      HC6    1 C6  
CONECT      HO7    1 O7  
CONECT     1H A    1 C8  
CONECT     2H B    1 C8  
CONECT     3H C    1 C8  
END
HET    TSI             21
HETNAM     TSI (2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-DIOL
FORMUL      TSI    C5 H13 N1 O2

RESIDUE   TSL     28
CONECT      C14    4 C2  1H14 2H14 3H14 
CONECT      C2     4 C14  C20  C3   S1  
CONECT      S1     3 C2   O12  O13 
CONECT      O12    2 S1   H12 
CONECT      O13    1 S1  
CONECT      C20    4 C2  1H20 2H20 3H20 
CONECT      C3     4 C2   N4   C9   H3  
CONECT      C9     3 C3   O11  O10 
CONECT      O11    2 C9   H11 
CONECT      O10    1 C9  
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     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H3     1 C3  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
xxCONECT      H11    1 O11 
CONECT      H12    1 O12 
END
HET    TSL             28
HETNAM     TSL TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
FORMUL      TSL    C8 H13 N1 O5 S1

RESIDUE   TSM     16
CONECT      S      3 C    O1S  O2S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      C      4 S    C1   C2   C3  
CONECT      C1     4 C   1H1  2H1  3H1  
CONECT      C2     4 C   1H2  2H2  3H2  
CONECT      C3     4 C   1H3  2H3  3H3  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    TSM             16
HETNAM     TSM TERT-BUTYLSULFONYL GROUP
FORMUL      TSM    C4 H9 O2 S1

RESIDUE   TSN     44
CONECT      O1     2 N1   HO1 
CONECT      O2     1 C13 
CONECT      O3     1 C7  
CONECT      N1     3 O1   C13  HN1 
CONECT      N2     3 C4   C17  C16 
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 N2   C3   C5  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
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 1H11 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 O2   N1   C12 
CONECT      C14    4 C8  1H14 2H14 3H14 
CONECT      C15    4 C10 1H15 2H15 3H15 
CONECT      C17    4 N2  1H17 2H17 3H17 
CONECT      C16    4 N2  1H16 2H16 3H16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H11    1 C11 
CONECT     1H12    1 C12 
CONECT      HN1    1 N1  
CONECT      HO1    1 O1  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT      H9     1 C9  
CONECT      H8     1 C8  
END
HET    TSN             44
HETSYN     TSN 7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-
HETSYN   2 TSN OXO-2,4-HEPTADIENAMIDE
HETNAM     TSN TRICHOSTATIN A
FORMUL      TSN    C17 H22 N2 O3

RESIDUE   TSP     36
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  S3*  H3* 
CONECT      S3*    2 C3* *HS3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HS3    1 S3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
END
HET    TSP             36
HETNAM     TSP 3'-THIO-THYMIDINE-5'-PHOSPHATE
FORMUL      TSP    C10 H15 N2 O7 P1 S1

RESIDUE   TSR     23
CONECT      O1     1 CA  
CONECT      CA     3 O1   N    CB  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   HD1  NE1 
CONECT      NE1    3 CD1  HE1  CE2 
CONECT      CE2    3 NE1  CZ2  CD2 
CONECT      CD2    3 CG   CE2  CE3 
CONECT      CZ2    3 CE2  HZ2  CH2 
CONECT      CH2    3 CZ2  HH2  CZ3 
CONECT      CZ3    3 CH2  HZ3  CE3 
CONECT      CE3    3 CD2  CZ3  HE3 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HB     1 CB  
CONECT     2HB     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 
END
HET    TSR             23
HETNAM     TSR 2-(1H-INDOL-3-YL)ACETAMIDE
FORMUL      TSR    C10 H10 N2 O1

RESIDUE   TSS     24
CONECT      N1     31HN1 2HN1  CA  
CONECT      CA     4 N1  1HA  2HA   CB  
CONECT      CB     4 CA  1HB  2HB   CG  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   HD1  NE1 
CONECT      NE1    3 CD1  HE1  CE2 
CONECT      CE2    3 NE1  CZ2  CD2 
CONECT      CD2    3 CG   CE2  CE3 
CONECT      CZ2    3 CE2  HZ2  CH2 
CONECT      CH2    3 CZ2  HH2  CZ3 
CONECT      CZ3    3 CH2  HZ3  CE3 
CONECT      CE3    3 CD2  CZ3  HE3 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     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 
END
HET    TSS             24
HETSYN     TSS TRYPTAMINE
HETNAM     TSS 2-(1H-INDOL-3-YL)ETHANAMINE
FORMUL      TSS    C10 H12 N2

RESIDUE   TST     53
CONECT      S1     2 C1   C4  
CONECT      C1     4 S1   C2  1H1  2H1  
CONECT      C2     4 C1   N1  1H2  2H2  
CONECT      N1     3 C2   C3   S2  
CONECT      C3     4 N1   C4   C5   H3  
CONECT      C4     4 S1   C3  1H4  2H4  
CONECT      C5     3 C3   N2   O1  
CONECT      N2     3 C5   C6   HN2 
CONECT      O1     1 C5  
CONECT      C6     4 N2   C7   C8   H6  
CONECT      C7     4 C6   C9  1H7  2H7  
CONECT      C8     3 C6   O2   O3  
CONECT      O2     2 C8   HO2 
CONECT      O3     1 C8  
CONECT      C9     4 C7   C10  C18  H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      S2     4 N1   C11  O4   O5  
CONECT      C11    3 S2   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    4 C14 1H17 2H17 3H17 
CONECT      O4     1 S2  
CONECT      O5     1 S2  
CONECT      C18    4 C9  1H18 2H18 3H18 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H9     1 C9  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
xxCONECT      HO2    1 O2  
CONECT      H6     1 C6  
CONECT      HN2    1 N2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
END
HET    TST             53
HETSYN     TST (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC
HETSYN   2 TST ACID-L-LEUCINE
HETNAM     TST 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-
HETNAM   2 TST CARBONYL]-AMINO}-PENTANOIC ACID
FORMUL      TST    C18 H26 N2 O5 S2

RESIDUE   TSU     19
CONECT      S      4 O1   O2   O3   C1  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      O3     2 S    HO3 
CONECT      C1     3 S    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  1H7  2H7  3H7  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    TSU             19
HETNAM     TSU PARA-TOLUENE SULFONATE
FORMUL      TSU    C7 H8 O3 S1

RESIDUE   TSX     54
CONECT      O13    1 C5  
CONECT      C5     3 O13  N4   N6  
CONECT      N4     3 C5   C31  C3  
CONECT      C31    4 N4   C32 1H31 2H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32 1H33 2H33 
CONECT      N6     3 C5   C41  C7  
CONECT      C41    4 N6   C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    4 C42  C44 1H43 2H43 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT      C7     3 N6   N12  C8  
CONECT      N12    2 C7   C11 
CONECT      C8     3 C7   C3   N9  
CONECT      C3     3 N4   C8   O12 
CONECT      O12    1 C3  
CONECT      N9     3 C8   C11 1H9  
CONECT      C11    3 N12  N9   C14 
CONECT      C14    4 C11  C21 1H14 2H14 
CONECT      C21    3 C14  C22  C26 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  N   
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C21  C25  H26 
CONECT      N      3 C24  C   1HN  
CONECT      C      3 N    O    C4  
CONECT      O      1 C   
CONECT      C4     4 C   1H4  2H4  3H4  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1HN     1 N   
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H9     1 N9  
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
END
HET    TSX             54
HETSYN     TSX 1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE
HETNAM     TSX N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-
HETNAM   2 TSX PURIN-8-YLMETHYL)-PHENYL]-ACETAMIDE
FORMUL      TSX    C21 H25 N5 O3

RESIDUE   TSZ     10
CONECT      C      3 N1   N2   S   
CONECT      N1     3 C   1HN1 2HN1 
CONECT      N2     3 C    N3   HN2 
CONECT      N3     3 N2  1HN3 2HN3 
CONECT      S      1 C   
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    TSZ             10
HETSYN     TSZ THIOSEMICARBAZIDE
HETNAM     TSZ HYDRAZINECARBOTHIOAMIDE
FORMUL      TSZ    C1 H5 N3 S1

RESIDUE   TT      68
CONECT      P      4 O1P  O2P  O5*  OXT 
CONECT      O1P    2 P    H1P 
CONECT      O2P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  C7  
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5A  C6   C5T 
CONECT      C5A    4 C5  1H5A 2H5A 3H5A 
CONECT      C6     4 N1   C5   C6T  H6  
CONECT      C7     4 O3*  O5R 1H7C 2H7C 
CONECT      O5R    2 C7   C5R 
CONECT      C5R    4 O5R  C4R 1H5R 2H5R 
CONECT      C4R    4 C5R  O4R  C3R  H4R 
CONECT      O4R    2 C4R  C1R 
CONECT      C3R    4 C4R  O3R  C2R  H3R 
CONECT      O3R    2 C3R  HA  
CONECT      C2R    4 C3R  C1R 1H2R 2H2R 
CONECT      C1R    4 O4R  C2R  N1T  H1R 
CONECT      N1T    3 C1R  C2T  C6T 
CONECT      C2T    3 N1T  O2T  N3T 
CONECT      O2T    1 C2T 
CONECT      N3T    3 C2T  C4T  H3T 
CONECT      C4T    3 N3T  O4T  C5T 
CONECT      O4T    1 C4T 
CONECT      C5M    4 C5T 1H5M 2H5M 3H5M 
CONECT      C6T    4 C6   N1T  C5T  H6T 
CONECT      C5T    4 C5   C4T  C5M  C6T 
CONECT      OXT    2 P    HXT 
xxCONECT      H1P    1 O1P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT      H6T    1 C6T 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
CONECT      H4R    1 C4R 
CONECT      H3R    1 C3R 
CONECT      H1R    1 C1R 
CONECT      HA     1 O3R 
CONECT     1H2R    1 C2R 
CONECT     2H2R    1 C2R 
CONECT      H3T    1 N3T 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
xxCONECT      HXT    1 OXT 
END
HET    TT              68
HETNAM     TT  [(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-
HETNAM   2 TT  15A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-
HETNAM   3 TT  9,12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-
HETNAM   4 TT  TETRAAZACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]
HETNAM   5 TT  METHYL DIHYDROGEN PHOSPHATE
FORMUL      TT     C21 H29 N4 O13 P1

RESIDUE   TTA     45
CONECT     AS      4 C1   C7   C13  C19 
CONECT      C1     3AS    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   HC6 
CONECT      C7     3AS    C8   C12 
CONECT      C8     3 C7   C9   HC8 
CONECT      C9     3 C8   C10  HC9 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C7   C11  H12 
CONECT      C13    3AS    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    3AS    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      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
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      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    TTA             45
HETNAM     TTA TETRAPHENYL-ARSONIUM
FORMUL      TTA    C24 H20 AS1 1+

RESIDUE   TTB     54
CONECT      C      4 C2  1H   2H   3H   
CONECT      C2     3 C    C3   C11 
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C10  C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   C9  
CONECT      C8     3 C7   O    O1  
CONECT      O      2 C8   HO  
CONECT      O1     1 C8  
CONECT      C9     3 C7   H9   C10 
CONECT      C10    3 C4   C9   H10 
CONECT      C11    3 C2   C12  C16 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  C15  C22 
CONECT      C15    3 C14  C16  C17 
CONECT      C16    3 C11  C15  H16 
CONECT      C17    4 C15  C18  C19  C20 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C20    4 C17 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C14  C21  C23  C24 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      C24    4 C22 1H24 2H24 3H24 
xxCONECT      HO     1 O   
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
END
HET    TTB             54
HETSYN     TTB TTNPB
HETNAM     TTB 4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-
HETNAM   2 TTB TETRAHYDRONAPHTHALEN-2-YL)PROP-1-ENYL]BENZOIC ACID
FORMUL      TTB    C24 H28 O2

RESIDUE   TTC     54
CONECT      C25    4 C31  C21 1H25 2H25 
CONECT      C31    4 C25 1H31 2H31 3H31 
CONECT      C21    4 C25  O24  C16  C20 
CONECT      O24    2 C21 1H24 
CONECT      C16    3 C21  C15  C17 
CONECT      C20    3 C21  O23  O22 
CONECT      C15    3 C16  C14  C19 
CONECT      C17    3 C16  C13 1H17 
CONECT      O23    1 C20 
CONECT      O22    2 C20  C19 
CONECT      C14    3 C15  O18  N12 
CONECT      C19    4 C15  O22 1H19 2H19 
CONECT      C13    3 C17  N12  C9  
CONECT      O18    1 C14 
CONECT      N12    3 C14  C13  C11 
CONECT      C9     3 C13  C8   N10 
CONECT      C11    4 N12  C8  1H11 2H11 
CONECT      C8     3 C9   C11  C7  
CONECT      N10    2 C9   C5  
CONECT      C7     3 C8   C6  1H7  
CONECT      C5     3 N10  C6   C4  
CONECT      C6     3 C7   C5   C1  
CONECT      C4     3 C5   C3  1H4  
CONECT      C1     3 C6   C2   C27 
CONECT      C3     3 C4   C2  1H3  
CONECT      C2     3 C1   C3   O26 
CONECT      C27    4 C1   N28 1H27 2H27 
CONECT      N28    3 C27  C29  C30 
CONECT      C29    4 N28 1H29 2H29 3H29 
CONECT      C30    4 N28 1H30 2H30 3H30 
CONECT      O26    2 C2  1H26 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 O24 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H17    1 C17 
CONECT     1H7     1 C7  
CONECT     1H26    1 O26 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
END
HET    TTC             54
HETSYN     TTC TOPOTECAN, HYCAMTIN
HETNAM     TTC (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-
HETNAM   2 TTC 1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,
HETNAM   3 TTC 14(4H,12H)-DIONE
FORMUL      TTC    C23 H23 N3 O5

RESIDUE   TTD     69
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4R 1H5* 2H5* 
CONECT      C4R    4 C5*  O4*  C3R  H4R 
CONECT      O4*    2 C4R  C1* 
CONECT      C3R    4 C4R  O3R  H3R  C2* 
CONECT      O3R    2 C3R  PB  
CONECT      C2*    4 C3R 1H2* 2H2*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   HN3  C4  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     4 C4   C5A  C6   C5T 
CONECT      C5A    4 C5  1H5A 2H5A 3H5A 
CONECT      C6     4 N1   C5   H6   C6T 
CONECT      PB     4 O3R  O5R  O5P  O4P 
CONECT      O5P    1 PB  
CONECT      O4P    2 PB   H4P 
CONECT      O5R    2 PB   C5R 
CONECT      C5R    4 O5R  C4* 1H5R 2H5R 
CONECT      O4R    2 C1R  C4* 
CONECT      C2R    4 C3* 1H2R 2H2R  C1R 
CONECT      C1R    4 O4R  C2R  H1R  N1T 
CONECT      N1T    3 C1R  C6T  C2T 
CONECT      C2T    3 N1T  O2T  N3T 
CONECT      O2T    1 C2T 
CONECT      N3T    3 C2T  HT   C4T 
CONECT      C4T    3 N3T  O4T  C5T 
CONECT      O4T    1 C4T 
CONECT      C5T    4 C5   C4T  C6T  C5M 
CONECT      C5M    4 C5T 1H5M 2H5M 3H5M 
CONECT      C6T    4 C6   N1T  C5T  H6T 
CONECT      C4*    4 C5R  O4R  C3*  H4* 
CONECT      C3*    4 C2R  C4*  O3*  H1  
CONECT      O3*    2 C3*  H3T 
CONECT      HT     1 N3T 
CONECT      H1     1 C3* 
CONECT     1H2R    1 C2R 
CONECT     2H2R    1 C2R 
CONECT      H1R    1 C1R 
CONECT      H4*    1 C4* 
CONECT     1H5R    1 C5R 
CONECT     2H5R    1 C5R 
xxCONECT      H4P    1 O4P 
CONECT      H3R    1 C3R 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4R    1 C4R 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      HN3    1 N3  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT      H6     1 C6  
CONECT      H6T    1 C6T 
CONECT      H3T    1 O3* 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
END
HET    TTD             69
HETSYN     TTD [(3S,4S,9S,10R,12R,15AR,18BS,18CS)-3,7-DIHYDROXY-15A,
HETSYN   2 TTD 15B-DIMETHYL-7-OXIDO-13,15,16,18-TETRAOXOHEXADECAHYDRO
HETSYN   3 TTD -1H-1,4-EPOXY-9,12-METHANO-6,8,11-TRIOXA-12A,14,17,18A
HETSYN   4 TTD -TETRAAZA-7-PHOSPHACYCLOHEXADECA[1,2,3,4-DEF]
HETSYN   5 TTD BIPHENYLEN-10-YL]METHYL DIHYDROGEN PHOSPHATE
HETNAM     TTD CIS-SYN CYCLOBUTANE THYMINE DIMER
FORMUL      TTD    C20 H28 N4 O15 P2

RESIDUE   TTE     48
CONECT      N1     3 C2   C6   C1* 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  CC  
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      CC     4 PB   PG  1HCC 2HCC 
CONECT      PG     4 CC   O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    TTE             48
HETNAM     TTE PHOSPHOMETHYL PHOSPHONIC ACID DEOXYTHYMIDYLATE ESTER
FORMUL      TTE    C11 H19 N2 O13 P3

RESIDUE   TTF     19
CONECT      C1     3 C4   H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   S1   C5  
CONECT      S1     2 C3   C4  
CONECT      C4     3 C1   S1   H4  
CONECT      C5     3 C3   O1   C6  
CONECT      O1     1 C5  
CONECT      C6     4 C5  1H6  2H6   C7  
CONECT      C7     3 C6   O2   C8  
CONECT      C8     4 C7   F1   F2   F3  
CONECT      O2     1 C7  
CONECT      F1     1 C8  
CONECT      F2     1 C8  
CONECT      F3     1 C8  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    TTF             19
HETSYN     TTF 2-THENOYLTRIFLUOROACETONE
HETNAM     TTF 4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE
FORMUL      TTF    C8 H5 O2 F3 S1

RESIDUE   TTG     57
CONECT      C25    4 C31  C21 1H25 2H25 
CONECT      C31    4 C25 1H31 2H31 3H31 
CONECT      C21    4 C25  O24  C16  C20 
CONECT      O24    2 C21 1H24 
CONECT      C16    3 C21  C15  C17 
CONECT      C20    3 C21  O23  O22 
CONECT      C15    3 C16  C14  C19 
CONECT      C17    3 C16  C13 1H17 
CONECT      O23    1 C20 
CONECT      O22    2 C20 OH22 
CONECT      C14    3 C15  O18  N12 
CONECT      C19    4 C15  O19 1H19 2H19 
CONECT      C13    3 C17  N12  C9  
CONECT      O18    1 C14 
CONECT      N12    3 C14  C13  C11 
CONECT      C9     3 C13  C8   N10 
CONECT      C11    4 N12  C8  1H11 2H11 
CONECT      C8     3 C9   C11  C7  
CONECT      N10    2 C9   C5  
CONECT      C7     3 C8   C6  1H7  
CONECT      C5     3 N10  C6   C4  
CONECT      C6     3 C7   C5   C1  
CONECT      C4     3 C5   C3  1H4  
CONECT      C1     3 C6   C2   C27 
CONECT      C3     3 C4   C2  1H3  
CONECT      C2     3 C1   C3   O26 
CONECT      C27    4 C1   N28 1H27 2H27 
CONECT      N28    3 C27  C29  C30 
CONECT      C29    4 N28 1H29 2H29 3H29 
CONECT      C30    4 N28 1H30 2H30 3H30 
CONECT      O26    2 C2  1H26 
CONECT      O19    2 C19 OH19 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 O24 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H17    1 C17 
CONECT     1H7     1 C7  
CONECT     1H26    1 O26 
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     OH19    1 O19 
CONECT     OH22    1 O22 
END
HET    TTG             57
HETSYN     TTG HYDROLYZED PRODUCT OF TOPOTECAN
HETNAM     TTG 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-
HETNAM   2 TTG OXO-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-
HETNAM   3 TTG HYDROXY-BUTYRIC ACID
FORMUL      TTG    C23 H25 N3 O6

RESIDUE   TTH     54
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C18    3 C20  C19  C17 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C13    3 C14  C15  C12 
CONECT      C15    4 C16  C13 1H15 2H15 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C11  C8  1HC9 2HC9 
CONECT      C8     3 C9   C10  C7  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      C7     3 C8   C6   HC7 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      C5     4 C6   C3  1HC5 2HC5 
CONECT      C3     3 C5   C4   C2  
CONECT      C4     4 C3  1HC4 2HC4 3HC4 
CONECT      C2     3 C3   C1   HC2 
CONECT      C1     4 C2  1HC1 2HC1 3HC1 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1HC9    1 C9  
CONECT     2HC9    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      HC7    1 C7  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     3HC4    1 C4  
CONECT      HC2    1 C2  
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
END
HET    TTH             54
HETNAM     TTH 2,6,10,14-TETRAMETHYL-HEXADECA-2,6,10,14-TETRAENE
FORMUL      TTH    C20 H34

RESIDUE   TTL     25
CONECT      OAB    2 HAB  CAL 
CONECT      CAL    4 OAB  HAL  CAJ  CAK 
CONECT      CAJ    3 CAL  CAF  CAI 
CONECT      CAF    3 CAJ  HAF  CAD 
CONECT      CAD    3 CAF  HAD  CAC 
CONECT      CAC    3 CAD  HAC  CAE 
CONECT      CAE    3 CAC  HAE  CAI 
CONECT      CAI    3 CAJ  CAE  CAG 
CONECT      CAG    4 CAI 1HAG 2HAG  CAH 
CONECT      CAH    4 CAG 1HAH 2HAH  CAK 
CONECT      CAK    4 CAL  CAH  HAK  NAA 
CONECT      NAA    3 CAK 1HAA 2HAA 
CONECT      HAB    1 OAB 
CONECT      HAL    1 CAL 
CONECT      HAF    1 CAF 
CONECT      HAD    1 CAD 
CONECT      HAC    1 CAC 
CONECT      HAE    1 CAE 
CONECT     1HAG    1 CAG 
CONECT     2HAG    1 CAG 
CONECT     1HAH    1 CAH 
CONECT     2HAH    1 CAH 
CONECT      HAK    1 CAK 
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
END
HET    TTL             25
HETSYN     TTL TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4
HETSYN   2 TTL TETRAHYDRONAPHTHALENE, TRANS-(1S,2S)-2-AMINO-1-TETRALOL
HETNAM     TTL TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL
FORMUL      TTL    C10 H13 N1 O1

RESIDUE   TTM     42
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   C1Q 
CONECT      C1Q    4 N3   H1Q  H2Q  C2Q 
CONECT      C2Q    4 C1Q  H2   H3Q  H4Q 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H6     1 C6  
CONECT      H1Q    1 C1Q 
CONECT      H2Q    1 C1Q 
CONECT      H2     1 C2Q 
CONECT      H3Q    1 C2Q 
CONECT      H4Q    1 C2Q 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
END
HET    TTM             42
HETNAM     TTM N3-ETHYL-THYMIDINE-5'-MONOPHOSPHATE
FORMUL      TTM    C12 H19 N2 O8 P1

RESIDUE   TTN     10
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3   O3   H2  
CONECT      C3     3 C2   O4   O5  
CONECT      O1     1 C1  
CONECT      O2     1 C1  
CONECT      O3     2 C2   HO3 
CONECT      O4     1 C3  
CONECT      O5     1 C3  
CONECT      HO3    1 O3  
CONECT      H2     1 C2  
END
HET    TTN             10
HETNAM     TTN TARTRONATE
FORMUL      TTN    C3 H2 O5 2-

RESIDUE   TTO     47
CONECT     AS      4 C1   C7   C13  C19 
CONECT      C1     3AS    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   HC6 
CONECT      C7     3AS    C8   C12 
CONECT      C8     3 C7   C9   HC8 
CONECT      C9     3 C8   C10  HC9 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C7   C11  H12 
CONECT      C13    3AS    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    3AS    C20  C24 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    3 C20  C22  O1  
CONECT      C22    3 C21  C23  O2  
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C19  C23  H24 
CONECT      O1     2 C21  HO1 
CONECT      O2     2 C22  HO2 
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT      HC4    1 C4  
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC8    1 C8  
CONECT      HC9    1 C9  
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      H18    1 C18 
CONECT      H20    1 C20 
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      H23    1 C23 
CONECT      H24    1 C24 
END
HET    TTO             47
HETNAM     TTO (3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM
FORMUL      TTO    C24 H20 O2 AS1 1+

RESIDUE   TTP     46
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5M 
CONECT      C5M    4 C5  1HM5 2HM5 3HM5 
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1HM5    1 C5M 
CONECT     2HM5    1 C5M 
CONECT     3HM5    1 C5M 
CONECT      H6     1 C6  
END
HET    TTP             46
HETNAM     TTP THYMIDINE-5'-TRIPHOSPHATE
FORMUL      TTP    C10 H17 N2 O14 P3

RESIDUE   TTQ     30
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   NE1  HD1 
CONECT      CD2    3 CG   CE3  CE2 
CONECT      NE1    3 CD1  CE2 HNE1 
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      O2     2 CZ2  HO2 
CONECT      N2     3 CH2 1HN2 2HN2 
CONECT      OXT    2 C   HOXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT     HNE1    1 NE1 
CONECT      HE3    1 CE3 
CONECT      HZ3    1 CZ3 
CONECT      HO2    1 O2  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
xxCONECT     HOXT    1 OXT 
END
HET    TTQ             30
HETNAM     TTQ 6-AMINO-7-HYDROXY-L-TRYPTOPHAN
FORMUL      TTQ    C11 H13 N3 O3

RESIDUE   TTR     30
CONECT      CM     4 CA   HM1  HM2  CL  
CONECT      CA     4 CM   CB   HA1  HA2 
CONECT      CB     4 CA   CG   HB1  HB2 
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   NE1  CL  
CONECT      CD2    3 CG   CE3  CE2 
CONECT      NE1    3 CD1  CE2  CJ1 
CONECT      CJ1    3 NE1  OJ1  CN1 
CONECT      OJ1    1 CJ1 
CONECT      CN1    4 CJ1  HN1  HN2  HN3 
CONECT      CE2    3 CD2  NE1  CZ2 
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      CL     3 CM   CD1  OL  
CONECT      OL     1 CL  
CONECT      HH2    1 CH2 
CONECT      HZ3    1 CZ3 
CONECT      HE3    1 CE3 
CONECT      HZ2    1 CZ2 
CONECT      HN1    1 CN1 
CONECT      HN2    1 CN1 
CONECT      HN3    1 CN1 
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HA1    1 CA  
CONECT      HA2    1 CA  
CONECT      HM1    1 CM  
CONECT      HM2    1 CM  
END
HET    TTR             30
HETNAM     TTR 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE
FORMUL      TTR    C14 H13 N1 O2

RESIDUE   TTS     42
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  OD1 
CONECT      OD1    1 CD1 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE2    3 CD2  NE2  CZ  
CONECT      NE2    2 CE2  C1  
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   HH  
CONECT      C3*    3 C4*  C2*  H3* 
CONECT      C2*    3 C3*  C1*  H2* 
CONECT      C1*    3 C2*  C2   C6* 
CONECT      C6*    3 C1*  C5*  H6* 
CONECT      C5*    3 C6*  C4*  H5* 
CONECT      C4*    3 C3*  C5*  O1  
CONECT      C2     4 C1*  C1  1H2  2H2  
CONECT      C1     4 NE2  C2  1H1  2H1  
CONECT      O1     2 C4*  HO1 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H6*    1 C6* 
CONECT      H5*    1 C5* 
CONECT      HO1    1 O1  
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      HH     1 OH  
CONECT      HE1    1 CE1 
xxCONECT      HXT    1 OXT 
END
HET    TTS             42
HETNAM     TTS 3-((3E)-4-HYDROXY-3-{[2-(4-HYDROXYPHENYL)ETHYL]IMINO}-
HETNAM   2 TTS 6-OXOCYCLOHEXA-1,4-DIEN-1-YL)ALANINE
FORMUL      TTS    C17 H18 N2 O5

RESIDUE   TTX     60
CONECT      C7     4 N1  1H7  2H7  3H7  
CONECT      N1     3 C7   C15  C6  
CONECT      C15    3 N1   C16  C14 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C22  C18 
CONECT      C22    3 C17  C21 1H22 
CONECT      C21    3 C22  C20 1H21 
CONECT      C20    3 C21  C19 1H20 
CONECT      C19    3 C20  C18 1H19 
CONECT      C18    3 C17  C19 1H18 
CONECT      C6     3 N1   O1   C5  
CONECT      O1     1 C6  
CONECT      C5     4 C6   C4   N2  1H5  
CONECT      C4     4 C5   C2  1H4  2H4  
CONECT      C2     4 C4   C1   C3  1H2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      N2     3 C5   C8  1HN2 
CONECT      C8     3 N2   O2   C9  
CONECT      O2     1 C8  
CONECT      C9     4 C8   C10  N3  1H9  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      N3     3 C9   C11  C12 
CONECT      C11    4 N3  1H11 2H11 3H11 
CONECT      C12    3 N3   O3   C13 
CONECT      O3     1 C12 
CONECT      C13    4 C12  N4  1H13 2H13 
CONECT      N4     3 C13  C14 1HN4 
CONECT      C14    3 C15  N4   O4  
CONECT      O4     1 C14 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H16    1 C16 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     1HN4    1 N4  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H9     1 C9  
CONECT     1HN2    1 N2  
END
HET    TTX             60
HETSYN     TTX '(CYCLO[L-LEUCYL-N-METHYL-TRANS-DEHYDROPHENYLALANYL-
HETSYN   2 TTX GLYCYL-METHYL-L-ALANYL])
HETNAM     TTX TENTOXIN
FORMUL      TTX    C22 H30 N4 O4

RESIDUE   TTZ     47
CONECT      O7     2 H7   C7  
CONECT      C7     4 O7  1H7C 2H7C  C5  
CONECT      C5     4 C7   O5   C4   C6  
CONECT      O5     2 C5   H5  
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   S1   C6   H2  
CONECT      S1     2 C2   C1  
CONECT      C6     4 C5   C2   N1   H6  
CONECT      N1     2 C6   C1  
CONECT      C1     3 S1   N1   N1' 
CONECT      N1'    3 C1   C1'  H1' 
CONECT      C1'    4 N1'  C2'  O5'  HC  
CONECT      C2'    4 C1'  O2'  C3'  H2' 
CONECT      O2'    2 C2'  HD  
CONECT      O5'    2 C1'  C5' 
CONECT      C5'    4 O5'  C6'  C4'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O6'    2 C6'  H6' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  HE  
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3'  HF  
CONECT      H7     1 O7  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H5     1 O5  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      HA     1 O4  
CONECT      H3     1 C3  
CONECT      HB     1 O3  
CONECT      H2     1 C2  
CONECT      H1'    1 N1' 
CONECT      HC     1 C1' 
CONECT      H2'    1 C2' 
CONECT      HD     1 O2' 
CONECT      H3'    1 C3' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H4'    1 C4' 
CONECT      H6'    1 O6' 
CONECT      HE     1 O4' 
CONECT      HF     1 O3' 
END
HET    TTZ             47
HETNAM     TTZ N-[(3AS,4R,5S,6S,6AS)-4,5,6-TRIHYDROXY-4-
HETNAM   2 TTZ (HYDROXYMETHYL)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D]
HETNAM   3 TTZ [1,3]THIAZOL-2-YL]-ALPHA-D-GLUCOPYRANOSYLAMINE
FORMUL      TTZ    C13 H22 N2 O9 S1

RESIDUE   TUD     79
CONECT      C1     4 C2   C10 1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8   O7   H7  
CONECT      O7     2 C7   HO7 
CONECT      C8     4 C7   C14  C9   H8  
CONECT      C9     4 C8   C10  C11  H9  
CONECT      C10    4 C1   C5   C9   C19 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C17  C14  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    4 C17  C21  C22  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      O25    1 C24 
CONECT      C24    3 C23  O25  N26 
CONECT      N26    3 C24  C25  H26 
CONECT      C25    4 N26  C26 1H25 2H25 
CONECT      C26    4 C25  S27 1H26 2H26 
CONECT      S27    4 C26  O28  O29  O30 
CONECT      O28    1 S27 
CONECT      O29    1 S27 
CONECT      O30    2 S27  H30 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H26    1 N26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H30    1 O30 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    TUD             79
HETSYN     TUD 2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-
HETSYN   2 TUD 24-YL)AMINO)ETHANESULFONIC ACID; TAUROCHENODEOXYCHOLATE
HETNAM     TUD TAUROCHENODEOXYCHOLIC ACID
FORMUL      TUD    C26 H45 N1 O6 S1

RESIDUE   TUX     71
CONECT      C3G    4 C4G  C2G  O3G  H3G 
CONECT      C4G    4 C3G  C5G  H4G  O4G 
CONECT      C5G    4 C4G  O5G  H5G  C6G 
CONECT      C2G    4 C3G  C1G  H2G  CZH 
CONECT      C1G    4 C2G  O5G 1H1G 2H1G 
CONECT      O5G    2 C5G  C1G 
CONECT      O3G    2 C3G  C1A 
CONECT      O1A    1 C1A 
CONECT      C1A    3 O3G  O1A  C2A 
CONECT      C2A    4 C1A  C3A 2H2A 3H2A 
CONECT      C3A    4 C2A  C4A 3H3A 2H3A 
CONECT      C4A    4 C3A  C5A 2H4A 3H4A 
CONECT      C5A    4 C4A  C6A 3H5A 2H5A 
CONECT      C6A    4 C5A  C7A 2H6A 3H6A 
CONECT      C7A    4 C6A  C8A 3H7A 2H7A 
CONECT      C8A    4 C7A  C9A 2H8A 3H8A 
CONECT      C9A    4 C8A  CAA 3H9A 2H9A 
CONECT      CAA    4 C9A  CBA 2HAA 3HAA 
CONECT      CBA    4 CAA  CCA 3HBA 2HBA 
CONECT      CCA    4 CBA  CDA 2HCA 3HCA 
CONECT      CDA    4 CCA  CEA 3HDA 2HDA 
CONECT      CEA    4 CDA 1HEA 2HEA 3HEA 
CONECT      CZH    4 C2G 2HZH 3HZH  CYH 
CONECT      CYH    3 CZH  OYH  NXH 
CONECT      OYH    1 CYH 
CONECT      NXH    3 CYH 1HNH  OXH 
CONECT      OXH    2 NXH 1HOH 
CONECT      O4G    2 C4G 4HOG 
CONECT      C6G    4 C5G 2H6G 3H6G  O6G 
CONECT      O6G    2 C6G 6HOG 
CONECT      H3G    1 C3G 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     3H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT     3H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
CONECT     3H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     2H8A    1 C8A 
CONECT     3H8A    1 C8A 
CONECT     3H9A    1 C9A 
CONECT     2H9A    1 C9A 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     3HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     2HCA    1 CCA 
CONECT     3HCA    1 CCA 
CONECT     3HDA    1 CDA 
CONECT     2HDA    1 CDA 
CONECT     1HEA    1 CEA 
CONECT     2HEA    1 CEA 
CONECT     3HEA    1 CEA 
CONECT     1H1G    1 C1G 
CONECT     2H1G    1 C1G 
CONECT      H2G    1 C2G 
CONECT      H4G    1 C4G 
CONECT      H5G    1 C5G 
CONECT     2HZH    1 CZH 
CONECT     3HZH    1 CZH 
CONECT     1HNH    1 NXH 
CONECT     1HOH    1 OXH 
CONECT     2H6G    1 C6G 
CONECT     3H6G    1 C6G 
CONECT     4HOG    1 O4G 
CONECT     6HOG    1 O6G 
END
HET    TUX             71
HETSYN     TUX TU-514
HETNAM     TUX 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY
HETNAM   2 TUX -3-O-MYRISTOYL-D-GLUCITOL
FORMUL      TUX    C22 H41 N1 O7

RESIDUE   TWN     67
CONECT      OAG    1 CAE 
CONECT      CAE    3 OAG  OAI  CAL 
CONECT      OAI    2 CAE  CAJ 
CONECT      CAJ    4 OAI  CAM 1HAJ 2HAJ 
CONECT      CAM    4 CAJ  CAH 1HAM 2HAM 
CONECT      CAH    4 CAM  CAO  CAB  HAH 
CONECT      CAO    4 CAH 1HAO 2HAO 3HAO 
CONECT      CAB    4 CAH  OAA  CAC  HAB 
CONECT      OAA    2 CAB  CAD 
CONECT      CAD    4 OAA  CAF 1HAD 2HAD 
CONECT      CAF    4 CAD  CAN  CAC  HAF 
CONECT      CAN    4 CAF 1HAN 2HAN 3HAN 
CONECT      CAC    4 CAB  CAF  CAK  HAC 
CONECT      CAK    4 CAC 1HAK 2HAK 3HAK 
CONECT      CAL    4 CAE  CAP 1HAL 2HAL 
CONECT      CAP    4 CAL  CAW 1HAP 2HAP 
CONECT      CAW    4 CAP  CAS 1HAW 2HAW 
CONECT      CAS    4 CAW  CAX 1HAS 2HAS 
CONECT      CAX    4 CAS  CAT 1HAX 2HAX 
CONECT      CAT    4 CAX  CAU 1HAT 2HAT 
CONECT      CAU    4 CAT  CAV 1HAU 2HAU 
CONECT      CAV    4 CAU  CAR 1HAV 2HAV 
CONECT      CAR    4 CAV  CAQ 1HAR 2HAR 
CONECT      CAQ    4 CAR  CAY 1HAQ 2HAQ 
CONECT      CAY    4 CAQ 1HAY 2HAY 3HAY 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HAH    1 CAH 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT     3HAO    1 CAO 
CONECT      HAB    1 CAB 
CONECT      HAC    1 CAC 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT      HAF    1 CAF 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     3HAN    1 CAN 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     3HAK    1 CAK 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAW    1 CAW 
CONECT     2HAW    1 CAW 
CONECT     1HAS    1 CAS 
CONECT     2HAS    1 CAS 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     1HAT    1 CAT 
CONECT     2HAT    1 CAT 
CONECT     1HAU    1 CAU 
CONECT     2HAU    1 CAU 
CONECT     1HAV    1 CAV 
CONECT     2HAV    1 CAV 
CONECT     1HAR    1 CAR 
CONECT     2HAR    1 CAR 
CONECT     1HAQ    1 CAQ 
CONECT     2HAQ    1 CAQ 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     3HAY    1 CAY 
END
HET    TWN             67
HETNAM     TWN (3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]
HETNAM   2 TWN BUTYL LAURATE
FORMUL      TWN    C22 H42 O3

RESIDUE   TWT     68
CONECT      C1     4 C2  1H1C 2H1C 3H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9  1H8C 2H8C 
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
END
HET    TWT             68
HETNAM     TWT DOCOSANE
FORMUL      TWT    C22 H46

RESIDUE   TX4     26
CONECT      O7     1 P   
CONECT      P      4 O7   O5   O6   O4  
CONECT      O5     2 P    HO5 
CONECT      O6     2 P    HO6 
CONECT      O4     2 P    C4  
CONECT      C4     4 O4   C3  1H4  2H4  
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   N    H1  
CONECT      O1     2 C1   HO1 
CONECT      N      3 C1   ON   HN  
CONECT      ON     2 N    HON 
CONECT      HON    1 ON  
CONECT      HN     1 N   
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT      HO2    1 O2  
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
xxCONECT      HO5    1 O5  
xxCONECT      HO6    1 O6  
END
HET    TX4             26
HETNAM     TX4 L-THREONOHYDROXAMATE 4-PHOSPHATE
FORMUL      TX4    C4 H12 N1 O8 P1

RESIDUE   TX5     69
CONECT      O2     2 C3   HO2 
CONECT      C1     4 O1   H1   C10  C2  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 O2   C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C14 
CONECT      C9     4 C8  1H9  2H9   C11 
CONECT      C10    4 C1   C5  1H10 2H10 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12  C18  C14  C17 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C20    4 C17  H20  C21  C22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22  C23 
CONECT      O1     2 C1   HO1 
CONECT      C23    2 C22  C24 
CONECT      C24    2 C23  C25 
CONECT      C25    4 C24  O3   C27  C26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      O3     2 C25  HO3 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      HO3    1 O3  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    TX5             69
HETSYN     TX5 19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522
HETNAM     TX5 (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-
HETNAM   2 TX5 6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-
HETNAM   3 TX5 YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL
FORMUL      TX5    C26 H40 O3

RESIDUE   TXD     75
CONECT      O7N    1 C7N 
CONECT      C7N    3 O7N  C3N  N7N 
CONECT      N7N    3 C7N 1H7N 2H7N 
CONECT      C3N    4 C7N  C4N  C2N  H3N 
CONECT      C2N    4 C3N  N1N 1H2N 2H2N 
CONECT      C4N    3 C3N  C5N  H4N 
CONECT      C5N    3 C4N  C6N  H5N 
CONECT      C6N    4 C5N  N1N 1H6N 2H6N 
CONECT      N1N    3 C2N  C6N  C1* 
CONECT      C1*    4 N1N  O4*  C2*  H1* 
CONECT      O4*    2 C1*  C4* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* HO2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* HO3* 
CONECT      C4*    4 O4*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PN  
CONECT      PN     4 O5*  O1N  O2N  O3  
CONECT      O1N    1 PN  
CONECT      O2N    2 PN  HO2N 
CONECT      O3     2 PN   PA  
CONECT      PA     4 O3   O1P  O5'  O2P 
CONECT      O2P    2 PA  HO2P 
CONECT      O1P    1 PA  
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      C3'    4 C4'  O3'  C2'  H3' 
CONECT      O3'    2 C3' HO3' 
CONECT      C2'    4 C3'  C1'  O2'  H2' 
CONECT      O2'    2 C2' HO2' 
CONECT      C1'    4 C2'  O4'  N9A  H1' 
CONECT      O4'    2 C4'  C1' 
CONECT      N9A    3 C1'  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  C5A  N6A 
CONECT      N6A    3 C6A 1H6A 2H6A 
CONECT      C5A    3 C4A  C6A  N7A 
CONECT      N7A    2 C5A  C8A 
CONECT      C8A    3 N9A  N7A  H8A 
CONECT     1H7N    1 N7N 
CONECT     2H7N    1 N7N 
CONECT     1H2N    1 C2N 
CONECT     2H2N    1 C2N 
CONECT     1H6N    1 C6N 
CONECT     2H6N    1 C6N 
CONECT      H3N    1 C3N 
CONECT      H4N    1 C4N 
CONECT      H5N    1 C5N 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO2N    1 O2N 
CONECT     HO2P    1 O2P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    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      H2A    1 C2A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H8A    1 C8A 
END
HET    TXD             75
HETNAM     TXD 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
FORMUL      TXD    C21 H31 N7 O14 P2

RESIDUE   TXF     62
CONECT      O29    2 C26  H29 
CONECT      C26    3 O29  C25  C27 
CONECT      C25    3 C26  C24  H25 
CONECT      C24    3 C25  C23  H24 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C27  C23  H28 
CONECT      C23    3 C24  C28  C11 
CONECT      C11    3 C23  C12  C8  
CONECT      C12    3 C11  C17  C13 
CONECT      C17    3 C12  C18  C22 
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      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  O16 1H15 2H15 
CONECT      O16    2 C15  H16 
CONECT      C8     3 C11  C9   C7  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   H6  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C5   H10 
CONECT      C5     3 C6   C10  O4  
CONECT      O4     2 C5   C3  
CONECT      C3     4 O4   C2  1H3  2H3  
CONECT      C2     4 C3   N1  1H2  2H2  
CONECT      N1     3 C2   C31  C30 
CONECT      C31    4 N1  1H31 2H31 3H31 
CONECT      C30    4 N1  1H30 2H30 3H30 
CONECT      H29    1 O29 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 O16 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
END
HET    TXF             62
HETSYN     TXF GSK5182
HETNAM     TXF (Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY
HETNAM   2 TXF -2-PHENYLPENT-1-ENYL)PHENOL
FORMUL      TXF    C27 H31 N1 O3

RESIDUE   TXL    111
CONECT      C1     4 C2   C14  C15  O1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   C8   H3  
CONECT      C4     4 C3   C5   C20  O3  
CONECT      C5     4 C4   C6   O4   H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8   O5   H7  
CONECT      C8     4 C3   C7   C9   C19 
CONECT      C9     3 C8   C10  O6  
CONECT      C10    4 C9   C11  O7   H10 
CONECT      C11    3 C10  C12  C15 
CONECT      C12    3 C11  C13  C18 
CONECT      C13    4 C12  C14  O8   H13 
CONECT      C14    4 C1   C13 1H14 2H14 
CONECT      C15    4 C1   C11  C16  C17 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C18    4 C12 1H18 2H18 3H18 
CONECT      C19    4 C8  1H19 2H19 3H19 
CONECT      C20    4 C4   O4  1H20 2H20 
CONECT      O1     2 C1   HO1 
CONECT      O2     2 C2   C35 
CONECT      O3     2 C4   C42 
CONECT      O4     2 C5   C20 
CONECT      O5     2 C7   HO5 
CONECT      O6     1 C9  
CONECT      O7     2 C10  HO7 
CONECT      O8     2 C13  C21 
CONECT      C21    3 O8   O9   C22 
CONECT      O9     1 C21 
CONECT      C22    4 C21  O10  C23  H22 
CONECT      O10    2 C22  HO0 
CONECT      C23    4 C22  C24  N1   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      N1     3 C23  C30  HN1 
CONECT      C30    3 N1   O11  O12 
CONECT      O11    1 C30 
CONECT      O12    2 C30  C31 
CONECT      C31    4 O12  C32  C33  C34 
CONECT      C32    4 C31 1H32 2H32 3H32 
CONECT      C33    4 C31 1H33 2H33 3H33 
CONECT      C34    4 C31 1H34 2H34 3H34 
CONECT      C35    3 O2   O13  C36 
CONECT      O13    1 C35 
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 O3   O14  C43 
CONECT      O14    1 C42 
CONECT      C43    4 C42 1H43 2H43 3H43 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      HO1    1 O1  
CONECT      HO5    1 O5  
CONECT      HO7    1 O7  
CONECT      HO0    1 O10 
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      HN1    1 N1  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H41    1 C41 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
END
HET    TXL            111
HETNAM     TXL TAXOTERE
FORMUL      TXL    C43 H53 N1 O14

RESIDUE   TXP     80
CONECT      O2N    2 PN  HO2N 
CONECT      PN     4 O2N  O1N  O3   O5* 
CONECT      O1N    1 PN  
CONECT      O5*    2 PN   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* HO3* 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* HO2* 
CONECT      C1*    4 C2*  O4*  N1N  H1* 
CONECT      N1N    3 C1*  C2N  C6N 
CONECT      C6N    4 N1N  C5N 1H6N 2H6N 
CONECT      C5N    3 C6N  C4N  H5N 
CONECT      C4N    3 C5N  C3N  H4N 
CONECT      C3N    4 C4N  C2N  H3N  C7N 
CONECT      C7N    3 C3N  N7N  O7N 
CONECT      O7N    1 C7N 
CONECT      N7N    3 C7N 1H7N 2H7N 
CONECT      C2N    4 N1N  C3N 1H2N 2H2N 
CONECT      O4*    2 C4*  C1* 
CONECT      O3     2 PN   PA  
CONECT      PA     4 O3   O5'  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  HO2A 
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3' HO3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  N9A  C2'  H1' 
CONECT      C2'    4 C3'  C1'  O2'  H2' 
CONECT      O2'    2 C2'  P2  
CONECT      P2     4 O2'  OP1  OP2  OP3 
CONECT      OP3    2 P2  HOP3 
CONECT      OP2    2 P2  HOP2 
CONECT      OP1    1 P2  
CONECT      N9A    3 C1'  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 1H6A 2H6A 
CONECT      C5A    3 C4A  C6A  N7A 
CONECT      N7A    2 C5A  C8A 
CONECT      C8A    3 N9A  N7A  H8A 
CONECT     HO2N    1 O2N 
CONECT     1H5*    1 C5* 
CONECT     2H5*    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     1H6N    1 C6N 
CONECT     2H6N    1 C6N 
CONECT      H5N    1 C5N 
CONECT      H4N    1 C4N 
CONECT     1H7N    1 N7N 
CONECT     2H7N    1 N7N 
CONECT     1H2N    1 C2N 
CONECT     2H2N    1 C2N 
CONECT      H3N    1 C3N 
CONECT     HO2A    1 O2A 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     HO3'    1 O3' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     HOP3    1 OP3 
CONECT     HOP2    1 OP2 
CONECT      H2A    1 C2A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H8A    1 C8A 
END
HET    TXP             80
HETNAM     TXP 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
HETNAM   2 TXP PHOSPHATE
FORMUL      TXP    C21 H32 N7 O17 P3

RESIDUE   TYA     58
CONECT      OPP    2 P    C   
CONECT      P      4 OPP  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
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  1H6  2H6  
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      NH2    3 CA  1HN  2HN  
CONECT      CA     4 NH2  C    CB   HA  
CONECT      C      4 OPP  CA  1H   2H   
CONECT      CB     4 CA   CG  1HB  2HB  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT      HA     1 CA  
CONECT     1HN     1 NH2 
CONECT     2HN     1 NH2 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HH     1 OH  
END
HET    TYA             58
HETNAM     TYA PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL
HETNAM   2 TYA ESTER ADENOSIN-5'YL ESTER
FORMUL      TYA    C19 H24 N6 O8 P1 1-

RESIDUE   TYB     23
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    HC  
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
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      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HH     1 OH  
CONECT      HC     1 C   
END
HET    TYB             23
HETNAM     TYB TYROSINAL
FORMUL      TYB    C9 H11 N1 O2

RESIDUE   TYC     25
CONECT      N      3 CA   H0   H   
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    NXT 
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      OH     2 HH   CZ  
CONECT      CZ     3 CE1  CE2  OH  
CONECT      NXT    3 C   1HT2 2HT2 
CONECT      H0     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      HH     1 OH  
CONECT     1HT2    1 NXT 
CONECT     2HT2    1 NXT 
CONECT      H      1 N   
END
HET    TYC             25
HETNAM     TYC L-TYROSINAMIDE
FORMUL      TYC    C9 H12 N2 O2

RESIDUE   TYD     41
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
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   C5M 
CONECT      C5M    4 C5  1H5  2H5  3H5  
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT     1H5     1 C5M 
CONECT     2H5     1 C5M 
CONECT     3H5     1 C5M 
CONECT      H6     1 C6  
END
HET    TYD             41
HETNAM     TYD THYMIDINE-5'- DIPHOSPHATE
FORMUL      TYD    C10 H16 N2 O11 P2

RESIDUE   TYI     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CE1    3 CD1  CZ   I1  
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE2    3 CD2  CZ   I2  
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   HOH 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      I1     1 CE1 
CONECT      I2     1 CE2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HOH    1 OH  
xxCONECT      HXT    1 OXT 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
END
HET    TYI             24
HETNAM     TYI 3,5-DIIODOTYROSINE
FORMUL      TYI    C9 H9 N1 O3 I2

RESIDUE   TYK    141
CONECT      C19    4 C20  C6  1H19 2H19 
CONECT      C20    3 C19  O20  H20 
CONECT      O20    1 C20 
CONECT      C1     3 C2   O1   O15 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   C18  H4  
CONECT      C5     4 C4   C6   O1A  H5  
CONECT      C6     4 C19  C5   C7   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C21  H8  
CONECT      C9     3 C8   C10  O9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  C22 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    4 C13  C15  C23  H14 
CONECT      C15    4 C14  C16  O15  H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C4  1H18 2H18 3H18 
CONECT      C21    4 C8  1H21 2H21 3H21 
CONECT      C22    4 C12 1H22 2H22 3H22 
CONECT      C23    4 C14  O1C 1H23 2H23 
CONECT      O1     1 C1  
CONECT      O3     2 C3   H03 
CONECT      O9     1 C9  
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  O4A HC4A 
CONECT      C5A    4 C4A  C6A  O5A HC5A 
CONECT      C6A    4 C5A 1H6A 2H6A 3H6A 
CONECT      C7A    4 N3A 1H7A 2H7A 3H7A 
CONECT      C8A    4 N3A 1H8A 2H8A 3H8A 
CONECT      O1A    2 C5   C1A 
CONECT      O2A    2 C2A H02A 
CONECT      N3A    3 C3A  C7A  C8A 
CONECT      O4A    2 C4A  C1B 
CONECT      O5A    2 C1A  C5A 
CONECT      C1B    4 O4A  C2B  O5B HC1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
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 1H6B 2H6B 3H6B 
CONECT      C7B    4 C3B 1H7B 2H7B 3H7B 
CONECT      O3B    2 C3B H03B 
CONECT      O4B    2 C4B HO4B 
CONECT      O5B    2 C1B  C5B 
CONECT      C1C    4 C2C  O1C  O5C HC1C 
CONECT      C2C    4 C1C  C3C  O2C HC2C 
CONECT      C3C    4 C2C  C4C  O3C HC3C 
CONECT      C4C    4 C3C  C5C  O4C HC4C 
CONECT      C5C    4 C4C  C6C  O5C HC5C 
CONECT      C6C    4 C5C 1H6C 2H6C 3H6C 
CONECT      C7C    4 O2C 1H7C 2H7C 3H7C 
CONECT      C8C    4 O3C 1H8C 2H8C 3H8C 
CONECT      O1C    2 C23  C1C 
CONECT      O2C    2 C2C  C7C 
CONECT      O3C    2 C3C  C8C 
CONECT      O4C    2 C4C H04C 
CONECT      O5C    2 C1C  C5C 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     HC1A    1 C1A 
CONECT     HC2A    1 C2A 
CONECT     HC3A    1 C3A 
CONECT     HC4A    1 C4A 
CONECT     HC5A    1 C5A 
CONECT     1H6A    1 C6A 
CONECT     2H6A    1 C6A 
CONECT     3H6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
CONECT     3H8A    1 C8A 
CONECT     HC1B    1 C1B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     HC4B    1 C4B 
CONECT     HC5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT     3H6B    1 C6B 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT     3H7B    1 C7B 
CONECT     HC1C    1 C1C 
CONECT     HC2C    1 C2C 
CONECT     HC3C    1 C3C 
CONECT     HC4C    1 C4C 
CONECT     HC5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     3H6C    1 C6C 
CONECT     1H7C    1 C7C 
CONECT     2H7C    1 C7C 
CONECT     3H7C    1 C7C 
CONECT     1H8C    1 C8C 
CONECT     2H8C    1 C8C 
CONECT     3H8C    1 C8C 
CONECT      H03    1 O3  
CONECT     H02A    1 O2A 
CONECT     H03B    1 O3B 
CONECT     HO4B    1 O4B 
CONECT     H04C    1 O4C 
END
HET    TYK            141
HETNAM     TYK TYLOSIN
FORMUL      TYK    C46 H77 N1 O17

RESIDUE   TYL     20
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      N      3 C1   C    HN  
CONECT      C      3 N    O    CM  
CONECT      CM     4 C   1HM  2HM  3HM  
CONECT      O4     2 C4   HO4 
CONECT      O      1 C   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN     1 N   
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HO4    1 O4  
END
HET    TYL             20
HETNAM     TYL N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL)
FORMUL      TYL    C8 H9 N1 O2

RESIDUE   TYM     61
CONECT      P      4 O1P  O2P  O5'  OPP 
CONECT      O1P    2 P   OH1P 
CONECT      O2P    1 P   
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3' CH4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  N9   C2' CH1' 
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  1HN6 2HN6 
CONECT      C5     3 C4   C6   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   HC8 
CONECT      C2'    4 C1'  O2'  C3' CH2' 
CONECT      O2'    2 C2' OH2' 
CONECT      C3'    4 C4'  C2'  O3' CH3' 
CONECT      O3'    2 C3' OH3' 
CONECT      NH3    3 CA  1HH3 2HH3 
CONECT      CA     4 NH3  CB   C    HCA 
CONECT      CB     4 CA   CG  1HCB 2HCB 
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD2    3 CG   CE2  CE3 
CONECT      CE2    3 CD2  NE1  CZ2 
CONECT      CE3    3 CD2  CZ3 CHE3 
CONECT      CD1    3 CG   NE1 CHD1 
CONECT      NE1    3 CE2  CD1 NHE1 
CONECT      CZ2    3 CE2  CH2 CHZ2 
CONECT      CZ3    3 CE3  CH2 CHZ3 
CONECT      CH2    3 CZ2  CZ3 CHH2 
CONECT      C      3 CA   O    OPP 
CONECT      O      1 C   
CONECT      OPP    2 P    C   
CONECT     CHE3    1 CE3 
CONECT     CHZ3    1 CZ3 
CONECT     CHH2    1 CH2 
CONECT     CHZ2    1 CZ2 
CONECT     NHE1    1 NE1 
CONECT     CHD1    1 CD1 
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT      HCA    1 CA  
CONECT     1HH3    1 NH3 
CONECT     2HH3    1 NH3 
xxCONECT     OH1P    1 O1P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     CH4'    1 C4' 
CONECT     CH3'    1 C3' 
CONECT     OH3'    1 O3' 
CONECT     OH2'    1 O2' 
CONECT     CH2'    1 C2' 
CONECT     CH1'    1 C1' 
CONECT      HC8    1 C8  
CONECT      HC2    1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    TYM             61
HETNAM     TYM TRYPTOPHANYL-5'AMP
FORMUL      TYM    C21 H24 N7 O8 P1

RESIDUE   TYN     39
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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  OC  
CONECT      OC     2 CZ   C5  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      O1     2 N1   N2  
CONECT      N1     3 O1   C1   HN1 
CONECT      N2     3 O1   C6   HN2 
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      C1     3 N1   C2   C6  
CONECT      C2     3 N3   C1   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 OC   C4   C6  
CONECT      C6     3 N2   C1   C5  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
xxCONECT      HXT    1 OXT 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    TYN             39
HETNAM     TYN AMINOBENZOFURAZAN-O-TYROSINE
FORMUL      TYN    C15 H16 N4 O4

RESIDUE   TYO     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CE1    3 CD1  OE1  HE1 
CONECT      OE1    2 CE1 HOE1 
CONECT      CD2    3 CG   CE2 1HD2 
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CZ     3 CE2  OH   HZ  
CONECT      OH     2 CZ   OH1 
CONECT      OH1    2 OH  HOH1 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT     HOE1    1 OE1 
CONECT     1HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HZ     1 CZ  
CONECT     HOH1    1 OH1 
END
HET    TYO             28
HETNAM     TYO (4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]
HETNAM   2 TYO HEPTA-4,6-DIENOIC ACID
FORMUL      TYO    C9 H13 N1 O5

RESIDUE   TYP     35
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  1HBC 2HBC 
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   HH  
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 1HBP 2HBP 
CONECT      CGP    4 CBP  CDP 1HGP 2HGP 
CONECT      CDP    4 NP   CGP 1HDP 2HDP 
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HH     1 OH  
CONECT      HAP    1 CAP 
CONECT     1HDP    1 CDP 
CONECT     2HDP    1 CDP 
CONECT     1HBP    1 CBP 
CONECT     2HBP    1 CBP 
CONECT     1HGP    1 CGP 
CONECT     2HGP    1 CGP 
END
HET    TYP             35
HETSYN     TYP (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]
HETSYN   2 TYP PYRAZINE-1,4-DIONE
HETNAM     TYP CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR
FORMUL      TYP    C14 H16 N2 O3

RESIDUE   TYQ     27
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  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  OZ  
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CE2    3 CD2  CZ   N5  
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OZ     2 CD1  HOZ 
CONECT      N5     3 CE2 HN51 HN52 
CONECT      OH     2 CZ   HH  
CONECT      OXT    2 C    HXT 
CONECT      HOZ    1 OZ  
CONECT     HN51    1 N5  
CONECT     HN52    1 N5  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HH     1 OH  
xxCONECT      HXT    1 OXT 
END
HET    TYQ             27
HETNAM     TYQ 3-AMINO-6-HYDROXY-TYROSINE
FORMUL      TYQ    C9 H12 N2 O4

RESIDUE   TYR     24
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  1HB  2HB  
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      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HH     1 OH  
xxCONECT      HXT    1 OXT 
END
HET    TYR             24
HETNAM     TYR TYROSINE
FORMUL      TYR    C9 H11 N1 O3

RESIDUE   TYS     28
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
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   S   
CONECT      S      4 OH   O1   O2   O3  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      O3     2 S    HO3 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HO3    1 O3  
xxCONECT      HXT    1 OXT 
END
HET    TYS             28
HETNAM     TYS SULFONATED TYROSINE
FORMUL      TYS    C9 H11 N1 O6 S1

RESIDUE   TYT     44
CONECT      N1     3 H1   H2   C1  
CONECT      C1     4 N1   H3   C2   C3  
CONECT      C2     3 C1   O1   O2  
CONECT      O1     2 C2   H19 
CONECT      O2     1 C2  
CONECT      C3     4 C1   H4   H5   C4  
CONECT      C4     4 C3   H6   C5   C18 
CONECT      C5     3 C4   O3   C6  
CONECT      O3     1 C5  
CONECT      C6     3 C5   H7   C7  
CONECT      C7     3 C6   O4   C8  
CONECT      O4     2 C7   H20 
CONECT      C8     3 C7   N2   C18 
CONECT      N2     2 C8   C9  
CONECT      C9     4 N2   H8   C10  C11 
CONECT      C10    4 C9   H9   H10  C11 
CONECT      C11    4 C9   C10  H11  C12 
CONECT      C12    3 C11  C13  C17 
CONECT      C13    3 C12  H12  C14 
CONECT      C14    3 C13  H13  C15 
CONECT      C15    3 C14  H14  C16 
CONECT      C16    3 C15  H15  C17 
CONECT      C17    3 C12  C16  H16 
CONECT      C18    4 C4   C8   H17  H18 
CONECT      H1     1 N1  
CONECT      H2     1 N1  
CONECT      H3     1 C1  
CONECT      H4     1 C3  
CONECT      H5     1 C3  
CONECT      H6     1 C4  
CONECT      H7     1 C6  
CONECT      H8     1 C9  
CONECT      H9     1 C10 
CONECT      H10    1 C10 
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 C18 
xxCONECT      H19    1 O1  
CONECT      H20    1 O4  
END
HET    TYT             44
HETSYN     TYT 2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-
HETSYN   2 TYT CYCLOPROPYLIMINO)-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID
HETNAM     TYT TYROSINE DERIVATIVE
FORMUL      TYT    C18 H20 N2 O4

RESIDUE   TYU     33
CONECT      O5*    2 H5*  C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C2   C6  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   HN3  C4  
CONECT      C4     4 N3   H4   O4   C5  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2*  H1  
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      HN3    1 N3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
END
HET    TYU             33
HETSYN     TYU 1-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-
HETSYN   2 TYU YL)-4- HYDROXY-TETRAHYDRO-PYRIMIDIN-2-ONE
HETNAM     TYU TETRAHYDROURIDINE
FORMUL      TYU    C9 H16 N2 O6

RESIDUE   TYV     22
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
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     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO4    1 O4  
END
HET    TYV             22
HETNAM     TYV TYVELOSE
FORMUL      TYV    C6 H12 O4

RESIDUE   TYX     31
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   C8  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   C3   H4  
CONECT      C7     3 C8   N1   O1  
CONECT      C8     4 SG   C7  1H8  2H8  
CONECT      C3     3 C4   N1   C2  
CONECT      C1     3 C6   C2   H1  
CONECT      O1     1 C7  
CONECT      N1     3 C7   C3   HN1 
CONECT      C2     3 C3   C1   H2  
CONECT      OXT    2 C   HOXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT      H2     1 C2  
xxCONECT     HOXT    1 OXT 
END
HET    TYX             31
HETNAM     TYX S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE
FORMUL      TYX    C11 H14 N2 O3 S1

RESIDUE   TYY     25
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  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  OZ  
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CE2    3 CD2  CZ   N5  
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OZ     1 CD1 
CONECT      N5     2 CE2  HN5 
CONECT      OH     2 CZ   HH  
CONECT      OXT    2 C    HXT 
CONECT      HN5    1 N5  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HH     1 OH  
xxCONECT      HXT    1 OXT 
END
HET    TYY             25
HETNAM     TYY 3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-
HETNAM   2 TYY ALANINE
FORMUL      TYY    C9 H10 N2 O4

RESIDUE   TYZ     22
CONECT      O1     1 C7  
CONECT      O2     2 C7   H1  
CONECT      C7     3 O1   O2   C3  
CONECT      C3     3 C7   C4   C2  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   N   
CONECT      C1     3 C6   C2   HA  
CONECT      C2     3 C3   C1   H2  
CONECT      C8     3 N    O4   C9  
CONECT      N      3 C6   C8   HN  
CONECT      O4     1 C8  
CONECT      C9     4 C8  1H9C 2H9C 3H9C 
CONECT      H1     1 O2  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      HA     1 C1  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT     3H9C    1 C9  
CONECT      HN     1 N   
END
HET    TYZ             22
HETNAM     TYZ PARA ACETAMIDO BENZOIC ACID
FORMUL      TYZ    C9 H9 N1 O3

RESIDUE   TZ4     95
CONECT      N3     31HN3 2HN3  C19 
CONECT      C19    3 N3   C15  C18 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    3 C17  C14  C4  
CONECT      C14    3 C16  C15  C7  
CONECT      C15    3 C19  C14  H15 
CONECT      C7     3 C14  N2   C8  
CONECT      C8     3 C7   C13  C9  
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      C4     3 C16  C6   C3  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C2   C5   N1  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C6     3 C4   C5   N2  
CONECT      C5     3 C1   C6   H5  
CONECT      N2     3 C7   C6   C20 
CONECT      C20    4 N2  1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    3 C25  C27  N4  
CONECT      N4     2 C26  N5  
CONECT      N5     2 N4   N6  
CONECT      N6     3 N5   C27  C28 
CONECT      C27    3 C26  N6   H27 
CONECT      C28    4 N6  1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  N7  
CONECT      N7     3 C29  HN7  C30 
CONECT      C30    3 N7   C39  C31 
CONECT      C31    3 C30  C33  C32 
CONECT      C32    3 C31  H32  C36 
CONECT      C33    3 C31  N8   C34 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C32  C35  H36 
CONECT      N8     2 C33  C37 
CONECT      C37    3 N8   C39  C38 
CONECT      C38    4 C37 1H38 2H38  C42 
CONECT      C39    3 C30  C37  C40 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C38  C41 1H42 2H42 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H5     1 C5  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      HN7    1 N7  
CONECT      H32    1 C32 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
END
HET    TZ4             95
HETNAM     TZ4 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-
HETNAM   2 TZ4 9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-
HETNAM   3 TZ4 PHENANTHRIDINIUM
FORMUL      TZ4    C42 H45 N8

RESIDUE   TZ5     95
CONECT      N2     3 C8  1HN2 2HN2 
CONECT      C8     3 N2   C19  C7  
CONECT      C7     3 C8   H7   C6  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   C4   C18 
CONECT      C19    3 C8   C18  H19 
CONECT      C18    3 C5   C19  N3  
CONECT      N3     3 C18  C11  C20 
CONECT      C11    3 N3   C10  C12 
CONECT      C12    3 C11  C17  C13 
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      C10    3 C11  C9   C4  
CONECT      C9     3 C10  C1   H9  
CONECT      C4     3 C5   C10  C3  
CONECT      C3     3 C4   H3   C2  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 C9   C2   N1  
CONECT      N1     3 C1  1HN1 2HN1 
CONECT      C20    4 N3  1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    3 C25  C27  N4  
CONECT      N4     3 C26  N5   C28 
CONECT      N5     2 N4   N6  
CONECT      N6     2 N5   C27 
CONECT      C27    3 C26  N6   H27 
CONECT      C28    4 N4  1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29  N7  
CONECT      N7     3 C29  HN7  C30 
CONECT      C30    3 N7   C39  C31 
CONECT      C31    3 C30  C33  C32 
CONECT      C32    3 C31  H32  C36 
CONECT      C33    3 C31  N8   C34 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C32  C35  H36 
CONECT      N8     2 C33  C37 
CONECT      C37    3 N8   C39  C38 
CONECT      C38    4 C37 1H38 2H38  C42 
CONECT      C39    3 C30  C37  C40 
CONECT      C40    4 C39  C41 1H40 2H40 
CONECT      C41    4 C40  C42 1H41 2H41 
CONECT      C42    4 C38  C41 1H42 2H42 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H9     1 C9  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H19    1 C19 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      HN7    1 N7  
CONECT      H32    1 C32 
CONECT      H36    1 C36 
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
END
HET    TZ5             95
HETNAM     TZ5 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-
HETNAM   2 TZ5 9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-
HETNAM   3 TZ5 PHENANTHRIDINIUM
FORMUL      TZ5    C42 H45 N8 1+

RESIDUE   TZA     30
CONECT      NH     3 CZ  1HNH 2HNH 
CONECT      CZ     4 NH   CE2  CE1  HCZ 
CONECT      CE2    3 CZ   CD2 2HE2 
CONECT      CD2    3 CE2  CG  2HD2 
CONECT      CE1    3 CZ   CD1 1HE1 
CONECT      CD1    3 CE1  CG  1HD1 
CONECT      CG     4 CD2  CD1  CX   HCG 
CONECT      CX     4 CG   CB  1HCX 2HCX 
CONECT      CB     4 CX   CA  1HCB 2HCB 
CONECT      CA     4 CB   N    C    HCA 
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    O2  
CONECT      O      1 C   
CONECT      O2     2 C    HO2 
CONECT     1HNH    1 NH  
CONECT     2HNH    1 NH  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HCZ    1 CZ  
CONECT     1HE1    1 CE1 
CONECT     2HE2    1 CE2 
CONECT     1HD1    1 CD1 
CONECT     2HD2    1 CD2 
CONECT      HCG    1 CG  
CONECT      HCA    1 CA  
xxCONECT      HO2    1 O2  
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HCX    1 CX  
CONECT     2HCX    1 CX  
END
HET    TZA             30
HETSYN     TZA 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID
HETNAM     TZA TRANS-AMICLENOMYCIN
FORMUL      TZA    C10 H16 N2 O2

RESIDUE   TZB     22
CONECT      C31    3 C41  C21  HC3 
CONECT      C41    4 C31 1HC  2HC  3HC  
CONECT      C21    3 C31  N    C2  
CONECT      N      3 C21 1HN  2HN  
CONECT      C2     3 C21  S6   N1  
CONECT      S6     2 C2   C4  
CONECT      C4     4 S6   C5  1HC4 2HC4 
CONECT      C5     4 C4   C6   N1   HC5 
CONECT      O7     1 C6  
CONECT      C6     3 C5   O7   O71 
CONECT      N1     2 C2   C5  
CONECT      O71    2 C6   HO' 
CONECT      HC3    1 C31 
CONECT     1HC     1 C41 
CONECT     2HC     1 C41 
CONECT     3HC     1 C41 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
xxCONECT      HO'    1 O71 
END
HET    TZB             22
HETNAM     TZB (4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-
HETNAM   2 TZB THIAZOLE-4-CARBOXYLIC ACID
FORMUL      TZB    C7 H10 N2 O2 S1

RESIDUE   TZC     14
CONECT      N1     3 N2   C5   C6  
CONECT      N2     2 N1   C3  
CONECT      C3     3 N2   N4   H3  
CONECT      N4     2 C3   C5  
CONECT      C5     3 N1   N4   H5  
CONECT      C6     3 N1   N7   N8  
CONECT      N7     3 C6  1HN7 2HN7 
CONECT      N8     3 C6  1HN8 2HN8 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
END
HET    TZC             14
HETNAM     TZC 1,2,4-TRIAZOLE-CARBOXAMIDINE
FORMUL      TZC    C3 H6 N5 1+

RESIDUE   TZD     45
CONECT      N1*    2 C6*  C2* 
CONECT      C2*    3 N1*  N3*  C2A 
CONECT      C2A    4 C2* 1H2A 2H2A 3H2A 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 N3*  C5*  N4* 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT      C5*    3 C4*  C35  C6* 
CONECT      C6*    3 N1*  C5*  H6* 
CONECT      C35    4 C5*  N3  1H35 2H35 
CONECT      N3     3 C35  C4   C2  
CONECT      C2     3 N3   OC2  S1  
CONECT      OC2    1 C2  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C5A  C4  
CONECT      C4     3 N3   C5   C4A 
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      C5A    4 C5   C5B 1H5A 2H5A 
CONECT      C5B    4 C5A  O5G 1H5B 2H5B 
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   H13 
CONECT      P2     4 O11  O21  O22  O23 
CONECT      O21    2 P2   H21 
CONECT      O22    1 P2  
CONECT      O23    2 P2   H23 
xxCONECT      H21    1 O21 
xxCONECT      H23    1 O23 
xxCONECT      H13    1 O13 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H6*    1 C6* 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
END
HET    TZD             45
HETSYN     TZD THIAMIN THIAZOLONE DIPHOSPHATE
HETNAM     TZD 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL
HETNAM   2 TZD -2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN
HETNAM   3 TZD DIPHOSPHATE
FORMUL      TZD    C12 H18 N4 O8 P2 S1

RESIDUE   TZE     18
CONECT      C1     3 N1   S1   H1  
CONECT      N1     2 C1   C2  
CONECT      C2     3 N1   C3   CM  
CONECT      C3     3 C2   S1   C1* 
CONECT      S1     2 C1   C3  
CONECT      CM     4 C2   H1M  H2M  H3M 
CONECT      C1*    4 C3   C2* H11* H12* 
CONECT      C2*    4 C1*  OXT H21* H22* 
CONECT      OXT    2 C2*  HXT 
CONECT      H1     1 C1  
CONECT      H1M    1 CM  
CONECT      H2M    1 CM  
CONECT      H3M    1 CM  
CONECT     H11*    1 C1* 
CONECT     H12*    1 C1* 
CONECT     H21*    1 C2* 
CONECT     H22*    1 C2* 
CONECT      HXT    1 OXT 
END
HET    TZE             18
HETSYN     TZE 4-METHYL-5-HYDROXYETHYLTHIAZOLE
HETNAM     TZE 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL
FORMUL      TZE    C6 H9 N1 O1 S1

RESIDUE   TZL     20
CONECT      S1     2 C2   C5  
CONECT      C2     3 S1   N3   C6  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C5   H4  
CONECT      C5     3 S1   C4   H5  
CONECT      C6     4 C2   C7   C9   H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C6  1H9  2H9  3H9  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    TZL             20
HETNAM     TZL 2-(SEC-BUTYL)THIAZOLE
FORMUL      TZL    C7 H11 N1 S1

RESIDUE   TZO     11
CONECT      C2     3 N1   S3  1HC2 
CONECT      N1     2 C2   C5  
CONECT      S3     2 C2   C4  
CONECT      C5     3 N1   C4   C6  
CONECT      C4     3 S3   C5  1HC4 
CONECT      C6     3 C5   O7   O61 
CONECT      O7     1 C6  
CONECT      O61    2 C6   HO' 
CONECT     1HC2    1 C2  
CONECT     1HC4    1 C4  
xxCONECT      HO'    1 O61 
END
HET    TZO             11
HETNAM     TZO 1,3-THIAZOLE-4-CARBOXYLIC ACID
FORMUL      TZO    C4 H3 N1 O2 S1

RESIDUE   TZP     23
CONECT      N3     2 C2   C4  
CONECT      C2     3 N3   S1  1H2  
CONECT      S1     2 C2   C5  
CONECT      C5     3 S1   C4   C6  
CONECT      C4     3 N3   C5   CM4 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   O7  1H7  2H7  
CONECT      O7     2 C7   P1  
CONECT      P1     4 O7   O1   O2   O3  
CONECT      O1     2 P1  1HO1 
CONECT      O2     1 P1  
CONECT      O3     2 P1  1HO3 
xxCONECT     1HO1    1 O1  
xxCONECT     1HO3    1 O3  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H2     1 C2  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
END
HET    TZP             23
HETNAM     TZP 4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE
FORMUL      TZP    C6 H10 N1 O4 P1 S1

RESIDUE   TZY     39
CONECT      C7     3 C3   H7   N12 
CONECT      C9     3 H9   N6   O4  
CONECT      C13    3 C16  H13  C8  
CONECT      C21    4 C17  H21  C24  C23 
CONECT      C8     3 C13  C3   H8  
CONECT      C18    3 C14  F22  C15 
CONECT      C16    3 C13  N12  N19 
CONECT      F22    1 C18 
CONECT      C15    3 C18  H15  C11 
CONECT      C11    3 C15  C5   H11 
CONECT      C14    3 C18  C10  H14 
CONECT      C10    3 C14  C5   H10 
CONECT      C5     3 C11  C10  C2  
CONECT      C2     3 C5   N6   C1  
CONECT      N6     2 C9   C2  
CONECT      O4     2 C9   C1  
CONECT      C1     3 C2   O4   C3  
CONECT      C3     3 C7   C8   C1  
CONECT      N12    3 C7   C16  C17 
CONECT      C17    3 C21  N12  N20 
CONECT      C24    4 C21 1H24 2H24 3H24 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      N19    2 C16  N20 
CONECT      N20    2 C17  N19 
CONECT      H9     1 C9  
CONECT      H7     1 C7  
CONECT      H21    1 C21 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H13    1 C13 
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H11    1 C11 
END
HET    TZY             39
HETSYN     TZY TRIAZOLOPYRIDINE
HETNAM     TZY 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,
HETNAM   2 TZY 2,4]TRIAZOLO[4,3-A]PYRIDINE
FORMUL      TZY    C18 H15 N4 O1 F1

RESIDUE   TZZ     17
CONECT      C      41H   2H   3H    O1  
CONECT      O1     2 C    P   
CONECT      P      4 O1   O    O2   O3  
CONECT      O      1 P   
CONECT      O2     2 P    C1  
CONECT      C1     4 O2  1H1  2H1  3H1  
CONECT      O3     2 P    C2  
CONECT      C2     4 O3  1H2  2H2  3H2  
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
END
HET    TZZ             17
HETNAM     TZZ TRIMETHYL PHOSPHATE
FORMUL      TZZ    C3 H9 O4 P1

RESIDUE   U       34
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    U               34
HETNAM     U   URIDINE-5'-MONOPHOSPHATE
FORMUL      U      C9 H13 N2 O9 P1

RESIDUE   U01     40
CONECT      CA     3 CA2  CA6  CG1 
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      CB1    3 CB2  CB6  CG1 
CONECT      CB2    3 CB1  CB3  HB2 
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB4    3 CB3  CB5 BR   
CONECT      CB5    3 CB4  CB6  HB5 
CONECT      CB6    3 CB1  CB5  HB6 
CONECT      CG1    4 CA   CB1  CG2  HG1 
CONECT      CG2    4 CG1  CG3  CG4  HG2 
CONECT      CG3    4 CG2 1HG3 2HG3 3HG3 
CONECT      CG4    4 CG2 1HG4 2HG4 3HG4 
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  HO6 
CONECT     BR      1 CB4 
CONECT      HB2    1 CB2 
CONECT      HB3    1 CB3 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     3HG3    1 CG3 
CONECT     1HG4    1 CG4 
CONECT     2HG4    1 CG4 
CONECT     3HG4    1 CG4 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HD3    1 CD3 
CONECT      HD4    1 CD4 
CONECT      HO6    1 OA6 
END
HET    U01             40
HETSYN     U01 PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-
HETSYN   2 U01 ETHYLBENZYL)-4-HYDROXYCOUMARIN
HETNAM     U01 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-
HETNAM   2 U01 CHROMEN-2-ONE
FORMUL      U01    C19 H17 O3 BR1

RESIDUE   U02     79
CONECT      CZ8    4 CZ5 1HZ8 2HZ8 3HZ8 
CONECT      CZ7    4 CZ5 1HZ7 2HZ7 3HZ7 
CONECT      CZ6    4 CZ5 1HZ6 2HZ6 3HZ6 
CONECT      CZ5    4 CZ8  CZ7  CZ6  OZ5 
CONECT      OZ5    2 CZ5  CZ4 
CONECT      CZ4    3 OZ5  OZ4  NZ3 
CONECT      OZ4    1 CZ4 
CONECT      NZ3    3 CZ4  CZ3 3HNZ 
CONECT      CZ3    4 NZ3  CZ2 1HZ3 2HZ3 
CONECT      CZ2    4 CZ3  CZ1 1HZ2 2HZ2 
CONECT      CZ1    3 CZ2  OZ1  NZ1 
CONECT      OZ1    1 CZ1 
CONECT      NZ1    3 CZ1  CB5 1HNZ 
CONECT      CB5    3 NZ1  CB4  CB6 
CONECT      CB4    3 CB5  CB3  HB4 
CONECT      CB3    3 CB4  CB2  HB3 
CONECT      CB2    3 CB3  CB1  HB2 
CONECT      CB1    3 CB2  CG1  CB6 
CONECT      CB6    3 CB5  CB1  HB6 
CONECT      CG1    4 CB1  CG2  CA   HG1 
CONECT      CG2    4 CG1  CG3  CG4  HG2 
CONECT      CG3    3 CG2  CG4  HG3 
CONECT      CG4    3 CG2  CG3  HG4 
CONECT      CA     3 CG1  CA2  CA6 
CONECT      CA2    3 CA   OA3  OA2 
CONECT      OA2    1 CA2 
CONECT      OA3    2 CA2  CA4 
CONECT      CA4    3 OA3  CA5  CD  
CONECT      CA5    3 CA4  CA6  HA5 
CONECT      CA6    3 CA   CA5  OA6 
CONECT      OA6    2 CA6  HO6 
CONECT      CD     4 CA4  CD1  CE   HD  
CONECT      CD1    4 CD   CD2 1HD1 2HD1 
CONECT      CD2    4 CD1 1HD2 2HD2 3HD2 
CONECT      CE     4 CD   CE1 1HE  2HE  
CONECT      CE1    3 CE   CE2  CE6 
CONECT      CE2    3 CE1  CE3  HE2 
CONECT      CE3    3 CE2  CE4  HE3 
CONECT      CE4    3 CE3  CE5  HE4 
CONECT      CE5    3 CE4  CE6  HE5 
CONECT      CE6    3 CE1  CE5  HE6 
CONECT     1HZ8    1 CZ8 
CONECT     2HZ8    1 CZ8 
CONECT     3HZ8    1 CZ8 
CONECT     1HZ7    1 CZ7 
CONECT     2HZ7    1 CZ7 
CONECT     3HZ7    1 CZ7 
CONECT     1HZ6    1 CZ6 
CONECT     2HZ6    1 CZ6 
CONECT     3HZ6    1 CZ6 
CONECT     3HNZ    1 NZ3 
CONECT     1HZ3    1 CZ3 
CONECT     2HZ3    1 CZ3 
CONECT     1HZ2    1 CZ2 
CONECT     2HZ2    1 CZ2 
CONECT     1HNZ    1 NZ1 
CONECT      HB4    1 CB4 
CONECT      HB3    1 CB3 
CONECT      HB2    1 CB2 
CONECT      HB6    1 CB6 
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT      HG3    1 CG3 
CONECT      HG4    1 CG4 
CONECT      HA5    1 CA5 
CONECT      HO6    1 OA6 
CONECT      HD     1 CD  
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     3HD2    1 CD2 
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT      HE2    1 CE2 
CONECT      HE3    1 CE3 
CONECT      HE4    1 CE4 
CONECT      HE5    1 CE5 
CONECT      HE6    1 CE6 
END
HET    U02             79
HETNAM     U02 [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-
HETNAM   2 U02 3-YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-
HETNAM   3 U02 CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      U02    C33 H38 N2 O6

RESIDUE   U03     41
CONECT      CA     3 CA2  CA6  CG1 
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      CB1    3 CB2  CB6  CG1 
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      CG1    4 CA   CB1  CG2  HG1 
CONECT      CG2    4 CG1  CG3 1HG2 2HG2 
CONECT      CG3    4 CG2 1HG3 2HG3 3HG3 
CONECT      CD1    3 CA4  CD2  HD1 
CONECT      CD2    3 CD1  CD3  OE3 
CONECT      CD3    3 CD2  CD4  HD3 
CONECT      CD4    3 CA5  CD3  HD4 
CONECT      CE3    4 OE3 1HE3 2HE3 3HE3 
CONECT      OA2    1 CA2 
CONECT      OA3    2 CA2  CA4 
CONECT      OA6    2 CA6  HO6 
CONECT      OE3    2 CD2  CE3 
CONECT      HB2    1 CB2 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     3HG3    1 CG3 
CONECT      HD1    1 CD1 
CONECT      HD3    1 CD3 
CONECT      HD4    1 CD4 
CONECT     1HE3    1 CE3 
CONECT     2HE3    1 CE3 
CONECT     3HE3    1 CE3 
CONECT      HO6    1 OA6 
END
HET    U03             41
HETNAM     U03 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE
FORMUL      U03    C19 H18 O4

RESIDUE   U04     61
CONECT      CA     3 CA2  CA9  CB  
CONECT      CA2    3 CA   OA2  OA3 
CONECT      CA3    3 CA4  CA8  OA3 
CONECT      CA4    3 CA3  CA5  HA4 
CONECT      CA5    3 CA4  CA6  HA5 
CONECT      CA6    3 CA5  CA7  HA6 
CONECT      CA7    3 CA6  CA8  HA7 
CONECT      CA8    3 CA3  CA7  CA9 
CONECT      CA9    3 CA   CA8  OA9 
CONECT      CB     4 CA   CB1  CB7  HB  
CONECT      CB1    3 CB   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  NB5 
CONECT      CB6    3 CB1  CB5  HB6 
CONECT      CB7    4 CB   CB8 1HB7 2HB7 
CONECT      CB8    4 CB7 1HB8 2HB8 3HB8 
CONECT      CG1    3 NB5  OG1  CG2 
CONECT      CG2    4 CG1  NG2 1HG2 2HG2 
CONECT      CG3    3 NG2  OG3  OG4 
CONECT      CG4    4 CG5  CG6  CG7  OG4 
CONECT      CG5    4 CG4 1HG5 2HG5 3HG5 
CONECT      CG6    4 CG4 1HG6 2HG6 3HG6 
CONECT      CG7    4 CG4 1HG7 2HG7 3HG7 
CONECT      NB5    3 CB5  CG1  HN5 
CONECT      NG2    3 CG2  CG3  HN2 
CONECT      OA2    1 CA2 
CONECT      OA3    2 CA2  CA3 
CONECT      OA9    2 CA9  HO9 
CONECT      OG1    1 CG1 
CONECT      OG3    1 CG3 
CONECT      OG4    2 CG3  CG4 
CONECT      HA4    1 CA4 
CONECT      HA5    1 CA5 
CONECT      HA6    1 CA6 
CONECT      HA7    1 CA7 
CONECT      HB     1 CB  
CONECT      HB2    1 CB2 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB6    1 CB6 
CONECT     1HB7    1 CB7 
CONECT     2HB7    1 CB7 
CONECT     1HB8    1 CB8 
CONECT     2HB8    1 CB8 
CONECT     3HB8    1 CB8 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     1HG5    1 CG5 
CONECT     2HG5    1 CG5 
CONECT     3HG5    1 CG5 
CONECT     1HG6    1 CG6 
CONECT     2HG6    1 CG6 
CONECT     3HG6    1 CG6 
CONECT     1HG7    1 CG7 
CONECT     2HG7    1 CG7 
CONECT     3HG7    1 CG7 
CONECT      HN5    1 NB5 
CONECT      HN2    1 NG2 
CONECT      HO9    1 OA9 
END
HET    U04             61
HETSYN     U04 U097410
HETNAM     U04 ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-
HETNAM   2 U04 PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      U04    C25 H28 N2 O6

RESIDUE   U05     36
CONECT      N1     2 C2   C1A 
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C4A  H4  
CONECT      C4A    3 C4   C5   C1A 
CONECT      C5     3 C4A  N6   O13 
CONECT      O13    1 C5  
CONECT      N6     3 C5   C6A  C12 
CONECT      C12    4 N6  1H12 2H12 3H12 
CONECT      C6A    3 N6   C7   C11 
CONECT      C7     3 C6A  C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  N   
CONECT      N      3 C9   O1   O2  
CONECT      O1     1 N   
CONECT      O2     1 N   
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C6A  C10  N11 
CONECT      N11    3 C11  C1A  C14 
CONECT      C14    4 N11  C15 1H14 2H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C1A    3 N1   C4A  N11 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    U05             36
HETSYN     U05 1051U91
HETNAM     U05 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-
HETNAM   2 U05 B][1,5]BENZODIAZEPIN-5-ONE
FORMUL      U05    C15 H14 N4 O3

RESIDUE   U0E     94
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   N1   O1  
CONECT      C3     4 N1   C4   C11  H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C5   C9  1H10 2H10 
CONECT      C11    4 C3   C12  O2   H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  H13 
CONECT      C14    4 C13  C15  C16  H14 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      C17    3 C13  N2   O3  
CONECT      C18    4 N2   C19  C22  H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    3 C20  N3   O4  
CONECT      C22    3 C18  N4   O5  
CONECT      C23    4 C24  C25  N4   H23 
CONECT      C24    3 C23  N5   O6  
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  N6  1H27 2H27 
CONECT      C28    3 N6   N7   N8  
CONECT      N1     3 C2   C3   HN1 
CONECT      N2     3 C17  C18  HN2 
CONECT      N3     3 C21 1HN3 2HN3 
CONECT      N4     3 C22  C23  HN4 
CONECT      N5     3 C24 1HN5 2HN5 
CONECT      N6     3 C27  C28  HN6 
CONECT      N7     2 C28  HN7 
CONECT      N8     3 C28 1HN8 2HN8 
CONECT      O1     1 C2  
CONECT      O2     2 C11  HO2 
CONECT      O3     1 C17 
CONECT      O4     1 C21 
CONECT      O5     1 C22 
CONECT      O6     1 C24 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT      HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      HN6    1 N6  
CONECT      HN7    1 N7  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
CONECT      HO2    1 O2  
END
HET    U0E             94
HETNAM     U0E N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-
HETNAM   2 U0E ISOPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
FORMUL      U0E    C28 H52 N8 O6

RESIDUE   U1       1
CONECT      U      0
END
HET    U1               1
HETNAM     U1  URANIUM ATOM
FORMUL      U1     U1

RESIDUE   U10    153
CONECT      C1     3 C2   C6   C1M 
CONECT      C2     3 C1   C3   O2  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   O5  
CONECT      C6     3 C1   C5   C7  
CONECT      C1M    4 C1  1H1M 2H1M 3H1M 
CONECT      C3M    4 O3  1H3M 2H3M 3H3M 
CONECT      C4M    4 O4  1H4M 2H4M 3H4M 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C11  C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C16  C15 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C21  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C26  C25 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C31  C30 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C36  C35 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C41  C40 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      C41    4 C39  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    3 C42  C44  H43 
CONECT      C44    3 C43  C45  C46 
CONECT      C45    4 C44 1H45 2H45 3H45 
CONECT      C46    4 C44  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    3 C48  C50  C51 
CONECT      C50    4 C49 1H50 2H50 3H50 
CONECT      C51    4 C49  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    3 C52  C54  H53 
CONECT      C54    3 C53  C55  C56 
CONECT      C55    4 C54 1H55 2H55 3H55 
CONECT      C56    4 C54 1H56 2H56 3H56 
CONECT      O2     1 C2  
CONECT      O3     2 C3   C3M 
CONECT      O4     2 C4   C4M 
CONECT      O5     1 C5  
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    1 C1M 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT     1H4M    1 C4M 
CONECT     2H4M    1 C4M 
CONECT     3H4M    1 C4M 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT      H48    1 C48 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT      H53    1 C53 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     3H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     3H56    1 C56 
END
HET    U10            153
HETNAM     U10 UBIQUINONE-10
FORMUL      U10    C59 H90 O4

RESIDUE   U11     47
CONECT      F29    1 C9  
CONECT      C9     4 F29  C5   F31  F30 
CONECT      F30    1 C9  
CONECT      F31    1 C9  
CONECT      C5     3 C9   C6   C2  
CONECT      C2     3 C5   H2   C4  
CONECT      C4     3 C2   C7   H4  
CONECT      C6     3 C5   C3   H6  
CONECT      C3     3 C6   C7   H3  
CONECT      C7     3 C4   C3   C11 
CONECT      C11    4 C7   C23  H11  N24 
CONECT      N24    3 C11 1H24 2H24 
CONECT      C23    4 C11  O27  H23  C25 
CONECT      O27    2 C23 HO27 
CONECT      C25    3 C23  O31  N32 
CONECT      O31    1 C25 
CONECT      N32    3 C25 HN32  C33 
CONECT      C33    4 N32  H33  C36  C37 
CONECT      C37    4 C33 1H37 2H37 3H37 
CONECT      C36    3 C33  O41  N42 
CONECT      O41    1 C36 
CONECT      N42    3 C36 HN42  C43 
CONECT      C43    4 N42 1H43 2H43  C47 
CONECT      C47    3 C43  O60  O61 
CONECT      O60    1 C47 
CONECT      O61    2 C47  C62 
CONECT      C62    4 O61 1H62 2H62 3H62 
CONECT     HO27    1 O27 
CONECT      H23    1 C23 
CONECT     HN32    1 N32 
CONECT      H33    1 C33 
CONECT     HN42    1 N42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H11    1 C11 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
END
HET    U11             47
HETSYN     U11 {2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-
HETSYN   2 U11 PROPIONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL
HETSYN   3 U11 ESTER
HETNAM     U11 METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-
HETNAM   2 U11 (TRIFLUOROMETHYL)PHENYL]PROPANOYL}ALANYLGLYCINATE
FORMUL      U11    C16 H20 N3 O5 F3

RESIDUE   U12     26
CONECT      F3     1 C10 
CONECT      C10    4 F3   C8   F2   F1  
CONECT      F1     1 C10 
CONECT      F2     1 C10 
CONECT      C8     3 C10  C5   C7  
CONECT      C5     3 C8   C9   H5  
CONECT      C9     3 C5   C6   H9  
CONECT      C6     3 C9   C4   H6  
CONECT      C7     3 C8   C4   H7  
CONECT      C4     3 C6   C7   N6  
CONECT      N6     2 C4   N3  
CONECT      N3     2 N6   C1  
CONECT      C1     3 N3   C2   C3  
CONECT      C3     3 C1   N5   N4  
CONECT      N5     2 C3  2HN5 
CONECT      N4     2 C3   N1  
CONECT      N1     2 N4   C2  
CONECT      C2     3 C1   N1   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT     2HN5    1 N5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
END
HET    U12             26
HETNAM     U12 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-
HETNAM   2 U12 YLAMINE
FORMUL      U12    C10 H7 N6 F3

RESIDUE   U13     23
CONECT      F7     1 C3  
CONECT      C3     3 F7   C1   C6  
CONECT      C6     3 C3   H6   C2  
CONECT      C2     3 C6   C5   H2  
CONECT      C5     3 C2   N9   C4  
CONECT      C4     3 C5   H4   C1  
CONECT      C1     3 C3   C4   H1  
CONECT      N9     2 C5   N13 
CONECT      N13    2 N9   C14 
CONECT      C14    3 N13  C15  C19 
CONECT      C19    3 C14  N16  N20 
CONECT      N16    3 C19 1H16 2H16 
CONECT      N20    2 C19  N17 
CONECT      N17    2 N20  C15 
CONECT      C15    3 C14  N17  N18 
CONECT      N18    2 C15 2H18 
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT     2H18    1 N18 
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
END
HET    U13             23
HETNAM     U13 4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE
FORMUL      U13    C9 H7 N6 F1

RESIDUE   U14     26
CONECT      O2     1 C4  
CONECT      C4     3 O2   O1   C9  
CONECT      O1     2 C4   HO1 
CONECT      C9     3 C4   C8   C6  
CONECT      C6     3 C9   C10  H6  
CONECT      C10    3 C6   C7   H10 
CONECT      C7     3 C10  C5   H7  
CONECT      C8     3 C9   H8   C5  
CONECT      C5     3 C7   C8   N6  
CONECT      N6     2 C5   N5  
CONECT      N5     2 N6   C2  
CONECT      C2     3 N5   C3   C1  
CONECT      C3     3 C2   N2   N4  
CONECT      N4     3 C3  1HN4 2HN4 
CONECT      N2     2 C3   N3  
CONECT      C1     3 C2   N3   N1  
CONECT      N3     2 N2   C1  
CONECT      N1     2 C1  2HN1 
CONECT      HO1    1 O1  
CONECT      H8     1 C8  
CONECT     2HN1    1 N1  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H6     1 C6  
END
HET    U14             26
HETNAM     U14 3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID
FORMUL      U14    C10 H8 N6 O2

RESIDUE   U15     59
CONECT      O42    1 C41 
CONECT      C41    3 O42  C37  O43 
CONECT      O43    2 C41  C44 
CONECT      C44    4 O43 1H44 2H44 3H44 
CONECT      C37    4 C41  N36  H37  C39 
CONECT      C39    4 C37 1H39 2H39  C48 
CONECT      C48    4 C39  H48  C53  C51 
CONECT      C53    4 C48 1H53 2H53 3H53 
CONECT      C51    4 C48 1H51 2H51 3H51 
CONECT      N36    3 C37  C27 HN36 
CONECT      C27    3 N36  C24  O35 
CONECT      O35    1 C27 
CONECT      C24    4 C27  N23  H24  C28 
CONECT      C28    4 C24 1H28 2H28 3H28 
CONECT      N23    3 C24  C20 HN23 
CONECT      C20    3 N23  C14  O22 
CONECT      O22    1 C20 
CONECT      C14    4 C20  O19  H14  C7  
CONECT      O19    2 C14 HO19 
CONECT      C7     4 C14  H7   N15  C3  
CONECT      N15    3 C7  1H15 2H15 
CONECT      C3     3 C7   C6   C1  
CONECT      C6     3 C3   H6   C2  
CONECT      C2     3 C6   H2   C5  
CONECT      C5     3 C2   C4   C9  
CONECT      C9     4 C5  1H9  2H9  3H9  
CONECT      C4     3 C5   H4   C1  
CONECT      C1     3 C3   C4   H1  
CONECT     HO19    1 O19 
CONECT      H14    1 C14 
CONECT     HN23    1 N23 
CONECT      H24    1 C24 
CONECT     HN36    1 N36 
CONECT      H37    1 C37 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H48    1 C48 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     3H51    1 C51 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H7     1 C7  
CONECT     1H15    1 N15 
CONECT     2H15    1 N15 
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    U15             59
HETSYN     U15 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-
HETSYN   2 U15 PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER
HETNAM     U15 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)
HETNAM   2 U15 PROPANOYL]-D-ALANYL-D-LEUCINATE
FORMUL      U15    C20 H31 N3 O5

RESIDUE   U16     65
CONECT      O31    1 C25 
CONECT      C25    3 O31  C23  N32 
CONECT      C23    4 C25  O27  H23  C11 
CONECT      C11    4 C23  H11  N24  C7  
CONECT      C7     3 C11  C4   C3  
CONECT      C3     3 C7   C6   H3  
CONECT      C6     3 C3   C5   H6  
CONECT      C5     3 C6   C2   C9  
CONECT      C9     4 C5   H9   C14  C15 
CONECT      C14    4 C9  1H14 2H14 3H14 
CONECT      C15    4 C9  1H15 2H15 3H15 
CONECT      C2     3 C5   C4   H2  
CONECT      C4     3 C7   C2   H4  
CONECT      N24    3 C11 1H24 2H24 
CONECT      O27    2 C23 HO27 
CONECT      N32    3 C25 HN32  C33 
CONECT      C33    4 N32  H33  C36  C37 
CONECT      C37    4 C33 1H37 2H37 3H37 
CONECT      C36    3 C33  O41  N42 
CONECT      O41    1 C36 
CONECT      N42    3 C36 HN42  C43 
CONECT      C43    4 N42  H43  C47  C45 
CONECT      C45    4 C43 1H45 2H45  C49 
CONECT      C49    4 C45  H49  C53  C52 
CONECT      C52    4 C49 1H52 2H52 3H52 
CONECT      C53    4 C49 1H53 2H53 3H53 
CONECT      C47    3 C43  O60  O61 
CONECT      O60    1 C47 
CONECT      O61    2 C47  C62 
CONECT      C62    4 O61 1H62 2H62 3H62 
CONECT     HO27    1 O27 
CONECT      H23    1 C23 
CONECT     HN32    1 N32 
CONECT      H33    1 C33 
CONECT     HN42    1 N42 
CONECT      H43    1 C43 
CONECT     1H62    1 C62 
CONECT     2H62    1 C62 
CONECT     3H62    1 C62 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT      H49    1 C49 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT     3H52    1 C52 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H11    1 C11 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H3     1 C3  
CONECT      H9     1 C9  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    U16             65
HETSYN     U16 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-
HETSYN   2 U16 PROPIONYLAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC
HETSYN   3 U16 ACID METHYL ESTER
HETNAM     U16 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-
HETNAM   2 U16 ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE
FORMUL      U16    C22 H35 N3 O5

RESIDUE   U17     59
CONECT      O2     1 C10 
CONECT      C10    3 O2   N2   C9  
CONECT      C9     4 C10  H9   O1   C7  
CONECT      C7     4 C9   H7   N1   C3  
CONECT      C3     4 C7  1H3  2H3   C6  
CONECT      C6     4 C3   C2  1H6  2H6  
CONECT      C2     4 C6   C5  1H2  2H2  
CONECT      C5     4 C2  1H5  2H5  3H5  
CONECT      N1     3 C7  1HN1 2HN1 
CONECT      O1     2 C9   HO1 
CONECT      N2     3 C10  C11  HN2 
CONECT      C11    4 N2   C13  H11  C12 
CONECT      C13    4 C11  O6  1H13 2H13 
CONECT      O6     2 C13  HO6 
CONECT      C12    3 C11  O3   N3  
CONECT      O3     1 C12 
CONECT      N3     3 C12  HN3  C14 
CONECT      C14    4 N3   H14  C16  C15 
CONECT      C15    4 C14 1H15 2H15  C17 
CONECT      C17    4 C15  H17  C18  C19 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C16    3 C14  O4   O5  
CONECT      O4     1 C16 
CONECT      O5     2 C16  C20 
CONECT      C20    4 O5  1H20 2H20 3H20 
CONECT      HO6    1 O6  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H11    1 C11 
CONECT      HN2    1 N2  
CONECT      H9     1 C9  
CONECT      HO1    1 O1  
CONECT      H7     1 C7  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT      HN3    1 N3  
CONECT      H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
END
HET    U17             59
HETSYN     U17 2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-
HETSYN   2 U17 PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER
HETNAM     U17 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-
HETNAM   2 U17 L-LEUCINATE
FORMUL      U17    C17 H33 N3 O6

RESIDUE   U18     61
CONECT      N1     2 C2   C1A 
CONECT      C2     3 N1   N3   CA2 
CONECT      CA2    4 C2  1HA2 2HA2 3HA2 
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C4A  OA4 
CONECT      OA4    1 C4  
CONECT      C4A    3 C4   C4B  C1A 
CONECT      C4B    3 C4A  C5   C8A 
CONECT      C5     3 C4B  C6   H5  
CONECT      C6     3 C5   C7   C11 
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C8A  H8  
CONECT      C8A    3 C4B  C8   C9  
CONECT      C9     3 C8A  C10  H9  
CONECT      C10    3 C9   C1A  H10 
CONECT      C1A    3 N1   C4A  C10 
CONECT      C11    4 C6   N12 1H11 2H11 
CONECT      N12    3 C11  C13  HN2 
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   1H19 2H19 
CONECT      C      3 C16  N    O   
CONECT      O      1 C   
CONECT      N      3 C19  C    CA  
CONECT      CA     4 N    CB   CT   HA  
CONECT      CT     3 CA   O1   O2  
CONECT      O1     1 CT  
CONECT      O2     2 CT   HO2 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    1 CD  
CONECT      OE2    2 CD   HOE 
CONECT     1HA2    1 CA2 
CONECT     2HA2    1 CA2 
CONECT     3HA2    1 CA2 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      HN2    1 N12 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      HA     1 CA  
xxCONECT      HO2    1 O2  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HOE    1 OE2 
END
HET    U18             61
HETNAM     U18 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)
HETNAM   2 U18 QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)
HETNAM   3 U18 GLUTARIC ACID
FORMUL      U18    C27 H24 N4 O6

RESIDUE   U19     26
CONECT      F3     1 C7  
CONECT      C7     4 F3   C3   F1   F2  
CONECT      F1     1 C7  
CONECT      F2     1 C7  
CONECT      C3     3 C7   C6   C1  
CONECT      C6     3 C3   C2   H6  
CONECT      C2     3 C6   C5   H2  
CONECT      C1     3 C3   N1   C4  
CONECT      C4     3 C1   H4   C5  
CONECT      C5     3 C2   C4   H5  
CONECT      N1     2 C1   N2  
CONECT      N2     2 N1   C8  
CONECT      C8     3 N2   C10  C9  
CONECT      C10    3 C8   N6   N5  
CONECT      N5     3 C10 1HN5 2HN5 
CONECT      N6     2 C10  N3  
CONECT      N3     2 N6   C9  
CONECT      C9     3 C8   N3   N4  
CONECT      N4     2 C9  2HN4 
CONECT     2HN4    1 N4  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
END
HET    U19             26
HETNAM     U19 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-
HETNAM   2 U19 YLAMINE
FORMUL      U19    C10 H7 N6 F3

RESIDUE   U1K     32
CONECT      O1     2 HO1  C2  
CONECT      C2     3 O1   O3   C4  
CONECT      O3     1 C2  
CONECT      C4     4 C2   H4   N16  C5  
CONECT      C5     4 C4  1H5  2H5   C6  
CONECT      C6     3 C5   C7   C10 
CONECT      C7     3 C6   S8   C12 
CONECT      S8     2 C7   N9  
CONECT      N9     2 S8   C10 
CONECT      C10    3 C6   N9   O11 
CONECT      O11    1 C10 
CONECT      C12    4 C7   C13  C14  C15 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C15    4 C12 1H15 2H15 3H15 
CONECT      N16    4 C4  1H16 2H16 3H16 
CONECT      HO1    1 O1  
CONECT      H4     1 C4  
CONECT     1H16    1 N16 
CONECT     2H16    1 N16 
CONECT     3H16    1 N16 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
END
HET    U1K             32
HETSYN     U1K THIO-ATPA
HETNAM     U1K (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL)
HETNAM   2 U1K PROPRIONIC ACID
FORMUL      U1K    C10 H16 N2 O3 S1

RESIDUE   U1N     45
CONECT      C1     3 C6   C23  C2  
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  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   N12  C11  H9  
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT      N12    3 C9   C13 HN12 
CONECT      C13    4 N12  C14 1H13 2H13 
CONECT      C14    3 C13  C16  O15 
CONECT      O15    1 C14 
CONECT      C16    3 C14  C22  C17 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  F20  C21 
CONECT      F20    1 C19 
CONECT      C21    3 C19  C22  H21 
CONECT      C22    3 C16  C21  H22 
CONECT      C23    3 C1   O25  N24 
CONECT      N24    3 C23 1H24 2H24 
CONECT      O25    1 C23 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     HN12    1 N12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
END
HET    U1N             45
HETNAM     U1N 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]
HETNAM   2 U1N BENZAMIDE
FORMUL      U1N    C19 H21 N2 O2 F1

RESIDUE   U25     34
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2* 2HO* 
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     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     3HO*    1 O3* 
END
HET    U25             34
HETNAM     U25 URIDINE-5'-MONOPHOSPHATE
FORMUL      U25    C9 H13 N2 O9 P1

RESIDUE   U2F     57
CONECT      C1     4 O1   C2   O5   H1  
CONECT      O1     2 C1   PB  
CONECT      PB     4 O1   O1B  O2B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5' 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O5'    2 PA   C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  C2'  N1   H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3'  HB  
CONECT      O2'    2 C2'  HA  
CONECT      N1     3 C1'  C6'  C9' 
CONECT      C6'    3 N1   O6'  N3  
CONECT      O6'    1 C6' 
CONECT      N3     3 C6'  C7'  H3  
CONECT      C7'    3 N3   O7'  C8' 
CONECT      O7'    1 C7' 
CONECT      C8'    3 C7'  C9'  H8' 
CONECT      C9'    3 N1   C8'  H9' 
CONECT      C2     4 C1   F1   C3   H2  
CONECT      F1     1 C2  
CONECT      C3     4 C2   O3   C4   HC  
CONECT      O3     2 C3   HD  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   HE  
CONECT      C5     4 C4   C6   O5   H5  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
CONECT      O5     2 C1   C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      HA     1 O2' 
CONECT      HB     1 O3' 
CONECT      H9'    1 C9' 
CONECT      H3     1 N3  
CONECT      H8'    1 C8' 
CONECT      HC     1 C3  
CONECT      HD     1 O3  
CONECT      H4     1 C4  
CONECT      HE     1 O4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H6     1 O6  
END
HET    U2F             57
HETNAM     U2F URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
FORMUL      U2F    C15 H21 N2 O16 F1 P2

RESIDUE   U2G     64
CONECT      N1G    3 C2G  C6G  H1G 
CONECT      C2G    3 N1G  N3G  N2G 
CONECT      N2G    3 C2G 1H2G 2H2G 
CONECT      N3G    2 C2G  C4G 
CONECT      C4G    3 N3G  N9G  C5G 
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 C1*G 
CONECT     C1*G    4 N9G O4*G C2*G *H1G 
CONECT     C2*G    4C1*G O2*G C3*G *H2G 
CONECT     O2*G    2C2*G 2HOG 
CONECT     C3*G    4C2*G C4*G O3*G *H3G 
CONECT     O3*G    2C3*G 3HOG 
CONECT     C4*G    4C3*G C5*G O4*G *H4G 
CONECT     O4*G    2C1*G C4*G 
CONECT     C5*G    4C4*G O5*G 1H5G 2H5G 
CONECT     O5*G    2C5*G  P   
CONECT      P      4O5*G  O1P  O2P O2*U 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT     O5*U    2C5*U 5HOU 
CONECT     C5*U    4O5*U C4*U 1H5U 2H5U 
CONECT     C4*U    4C5*U O4*U C3*U *H4U 
CONECT     O4*U    2C4*U C1*U 
CONECT     C3*U    4C4*U C2*U O3*U *H3U 
CONECT     O3*U    2C3*U 3HOU 
CONECT     C2*U    4C3*U C1*U O2*U *H2U 
CONECT     O2*U    2 P   C2*U 
CONECT     C1*U    4O4*U C2*U  N1U *H1U 
CONECT      N1U    3C1*U  C6U  C2U 
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      H1G    1 N1G 
CONECT     1H2G    1 N2G 
CONECT     2H2G    1 N2G 
CONECT      H8G    1 C8G 
CONECT     *H1G    1C1*G 
CONECT     *H2G    1C2*G 
CONECT     2HOG    1O2*G 
CONECT     *H3G    1C3*G 
CONECT     3HOG    1O3*G 
CONECT     *H4G    1C4*G 
CONECT     1H5G    1C5*G 
CONECT     2H5G    1C5*G 
xxCONECT     2HOP    1 O2P 
CONECT     5HOU    1O5*U 
CONECT     1H5U    1C5*U 
CONECT     2H5U    1C5*U 
CONECT     *H4U    1C4*U 
CONECT     *H3U    1C3*U 
CONECT     3HOU    1O3*U 
CONECT     *H2U    1C2*U 
CONECT     *H1U    1C1*U 
CONECT      H3U    1 N3U 
CONECT      H5U    1 C5U 
CONECT      H6U    1 C6U 
END
HET    U2G             64
HETSYN     U2G PHOSPHORIC ACID-2'-[2'-DEOXY-URIDINE]ESTER-5'-
HETSYN   2 U2G GUANOSINE ESTER
HETNAM     U2G URIDYLYL-2'-5'-PHOSPHO-GUANOSINE
FORMUL      U2G    C19 H24 N7 O13 P1

RESIDUE   U2L     47
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O5*  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  CA* 
CONECT      C2*    4 C3*  O2*  H2*  C1* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     3 N1   C5   H6  
CONECT      CA*    4 O3* 1HA* 2HA*  CB* 
CONECT      CB*    4 CA* 1HB* 2HB*  OC* 
CONECT      OC*    2 CB*  CD* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT     2HO*    1 O2* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H3*    1 C3* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
END
HET    U2L             47
HETNAM     U2L 5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE
FORMUL      U2L    C13 H21 N2 O10 P1

RESIDUE   U2P     34
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N1   C2' 
CONECT      N1     3 C1'  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   HN3  C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  P   
CONECT      P      4 O2'  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O3P    2 P    H3P 
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H1  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
CONECT      H2'    1 C2' 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
CONECT      H3'    1 C3' 
CONECT      H1     1 O3' 
END
HET    U2P             34
HETSYN     U2P URIDINE-2'-PHOSPHATE; 2'-URIDINEMONOPHOSPHATE
HETNAM     U2P PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-
HETNAM   2 U2P PYRIMIDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-
HETNAM   3 U2P FURAN-3-YL] ESTER
FORMUL      U2P    C9 H13 N2 O9 P1

RESIDUE   U31     45
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* 1H5* 2H5* 
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     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      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  CC  1HB* 2HB* 
CONECT      CC     4 CB*  ND* 1HCC 2HCC 
CONECT      ND*    3 CC  1HD* 2HD* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
CONECT     1HD*    1 ND* 
CONECT     2HD*    1 ND* 
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
END
HET    U31             45
HETNAM     U31 2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      U31    C12 H20 N3 O9 P1

RESIDUE   U32     34
CONECT      O1     1 S16 
CONECT      O2     1 S16 
CONECT      C2     3 C3   N9   H2  
CONECT      C3     3 C2   C4   S7  
CONECT      C4     4 C3   C5   C6   H4  
CONECT      C5     4 C4  1H5C 2H5C 3H5C 
CONECT      C6     4 C4  1H6C 2H6C 3H6C 
CONECT      S7     2 C3   C8  
CONECT      C8     3 S7   N9   N90 
CONECT      N9     2 C2   C8  
CONECT      N11    3 S16 1H11 2H11 
CONECT      C13    3 C14  C19  H13 
CONECT      C14    3 C13  C16  S16 
CONECT      N90    3 C8   C18  H90 
CONECT      C16    3 C14  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 N90  C17  C19 
CONECT      C19    3 C13  C18  H19 
CONECT      S16    4 O1   O2   N11  C14 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
CONECT      H90    1 N90 
CONECT     1H11    1 N11 
CONECT     2H11    1 N11 
CONECT      H13    1 C13 
CONECT      H19    1 C19 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
END
HET    U32             34
HETSYN     U32 PNU-230032
HETNAM     U32 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]
HETNAM   2 U32 BENZENESULFONAMIDE
FORMUL      U32    C12 H15 N3 O2 S2

RESIDUE   U33     28
CONECT      N1     3 C1*  C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      N3     3 C2   C4   H3  
CONECT      C4     3 N3   O4   C5  
CONECT      C5     3 C4   C6  BR   
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      C1*    4 N1   O4*  C2*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O3*    2 C3*  HA  
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  H5* 
CONECT     BR      1 C5  
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
END
HET    U33             28
HETNAM     U33 5-BROMO-2'-DEOXY URIDINE
FORMUL      U33    C9 H11 N2 O5 BR1

RESIDUE   U34     37
CONECT      OXT    2 C    HXT 
CONECT      O3P    2 H3P  P   
CONECT      P      4 O3P  O1P  O2P  C   
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      C5*    4 C4*  C   1H5* 2H5* 
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   H5  
CONECT      C      4 OXT  P    C5*  H   
CONECT      C6     3 N1   C5   H6  
CONECT      H      1 C   
CONECT     1H5*    1 C5* 
CONECT     2H5*    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  
CONECT      H5     1 C5  
CONECT      HXT    1 OXT 
xxCONECT      H2P    1 O2P 
CONECT      H3P    1 O3P 
END
HET    U34             37
HETNAM     U34 URIDINE 5'-MONOMETHYLPHOSPHATE
FORMUL      U34    C10 H15 N2 O9 P1

RESIDUE   U36     44
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* 1H5* 2H5* 
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     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      CA*    4 O2*  CB* 1HA* 2HA* 
CONECT      CB*    4 CA*  OC* 1HB* 2HB* 
CONECT      CD*    4 OC* 1HD* 2HD* 3HD* 
CONECT      OC*    2 CB*  CD* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      HA     1 O3* 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT     1HB*    1 CB* 
CONECT     2HB*    1 CB* 
CONECT     1HD*    1 CD* 
CONECT     2HD*    1 CD* 
CONECT     3HD*    1 CD* 
xxCONECT      H2P    1 O2P 
xxCONECT      H3P    1 O3P 
END
HET    U36             44
HETNAM     U36 2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE
FORMUL      U36    C12 H19 N2 O10 P1

RESIDUE   U37     34
CONECT      O3P    1 P   
CONECT      P      4 O3P  S    O1P  O5* 
CONECT      S      2 P    HS  
CONECT      O1P    2 P    H1P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   H5  
CONECT      C6     3 N1   C5   H6  
CONECT     1H5*    1 C5* 
CONECT     2H5*    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  
CONECT      H5     1 C5  
xxCONECT      H1P    1 O1P 
CONECT      HS     1 S   
END
HET    U37             34
HETNAM     U37 URIDINE 5'-MONOTHIOPHOSPHATE
FORMUL      U37    C9 H13 N2 O8 P1 S1

RESIDUE   U3H     39
CONECT      N1     3 C6   C2   C1* 
CONECT      C6     3 N1   C5   H6  
CONECT      C2     4 N1   O2   N3   H2* 
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      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    3 C1*  O2*  C3* 
CONECT      O2*    2 C2*  HA  
CONECT      C3*    4 C2*  C4*  H3* 2H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    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   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    1 PG  
CONECT      O3G    1 PG  
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2  
CONECT      HA     1 O2* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 N3  
END
HET    U3H             39
HETNAM     U3H 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE
FORMUL      U3H    C9 H11 N2 O14 P3

RESIDUE   U3P     34
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      P      4 O1P  O2P  O3P  O3* 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    1 P   
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 C5* *HO5 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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 N1   O4*  C2*  H1* 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
xxCONECT     1HOP    1 O1P 
xxCONECT     3HOP    1 O3P 
CONECT     *HO5    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     *HO2    1 O2* 
CONECT      H1*    1 C1* 
END
HET    U3P             34
HETNAM     U3P 3'-URIDINEMONOPHOSPHATE
FORMUL      U3P    C9 H13 N2 O9 P1

RESIDUE   U49     54
CONECT      C1     3 C2   C3   C4  
CONECT      C2     3 C1   N5   C6  
CONECT      C3     3 C1   C7   C8  
CONECT      C4     3 C1   C9  1H4  
CONECT      N5     3 C2   C10  C11 
CONECT      C6     3 C2   C12 1H6  
CONECT      C7     3 C3   C13 1H7  
CONECT      C8     3 C3   C12 1H8  
CONECT      C9     3 C4   C13  O14 
CONECT      C10    4 N5   C15 1H10 2H10 
CONECT      C11    3 N5   C17  O39 
CONECT      C12    3 C6   C8  1H12 
CONECT      C13    3 C7   C9  1H13 
CONECT      O14    2 C9   C18 
CONECT      C15    4 C10  C17 1H15 2H15 
CONECT      C17    4 C11  C15  N54 1H17 
CONECT      C18    3 O14  C20  C21 
CONECT      C20    3 C18  C23  C24 
CONECT      C21    3 C18  C25 1H21 
CONECT      C22    4 C26  N54 1H22 2H22 
CONECT      C23    3 C20  C27 1H23 
CONECT      C24    2 C20  N28 
CONECT      C25    3 C21  C27  C29 
CONECT      C26    3 C22  N30  C31 
CONECT      C27    3 C23  C25 1H27 
CONECT      N28    1 C24 
CONECT      C29    4 C25  N30 1H29 2H29 
CONECT      N30    3 C26  C29  C32 
CONECT      C31    3 C26  N33 1H31 
CONECT      C32    3 N30  N33 1H32 
CONECT      N33    2 C31  C32 
CONECT      O39    1 C11 
CONECT      N54    3 C17  C22 1H54 
CONECT     1H8     1 C8  
CONECT     1H12    1 C12 
CONECT     1H6     1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     1H54    1 N54 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H27    1 C27 
CONECT     1H23    1 C23 
CONECT     1H21    1 C21 
CONECT     1H4     1 C4  
CONECT     1H13    1 C13 
CONECT     1H7     1 C7  
END
HET    U49             54
HETSYN     U49 COMPOUND 49
HETNAM     U49 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-
HETNAM   2 U49 12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,
HETNAM   3 U49 6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE
FORMUL      U49    C26 H21 N5 O2

RESIDUE   U55     29
CONECT      N17    3 C11 1H17 2H17 
CONECT      C11    3 N17  N12  C16 
CONECT      N12    2 C11  C13 
CONECT      C13    3 N12  N14 1H13 
CONECT      N14    2 C13  C15 
CONECT      C16    3 C11  C15 1H16 
CONECT      C15    3 N14  C16  N18 
CONECT      N18    3 C15  C01 1H18 
CONECT      C01    3 N18  C06  C02 
CONECT      C06    3 C01  C05 1H06 
CONECT      C05    3 C06  C04 1H05 
CONECT      C02    3 C01  C03 1H02 
CONECT      C03    3 C02  C04 1H03 
CONECT      C04    3 C05  C03  S07 
CONECT      S07    4 C04  O08  O09  N10 
CONECT      O08    1 S07 
CONECT      O09    1 S07 
CONECT      N10    3 S07 1H10 2H10 
CONECT     1H17    1 N17 
CONECT     2H17    1 N17 
CONECT     1H13    1 C13 
CONECT     1H16    1 C16 
CONECT     1H02    1 C02 
CONECT     1H06    1 C06 
CONECT     1H03    1 C03 
CONECT     1H05    1 C05 
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H18    1 N18 
END
HET    U55             29
HETNAM     U55 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
FORMUL      U55    C10 H11 N5 O2 S1

RESIDUE   U5P     34
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    U5P             34
HETNAM     U5P URIDINE-5'-MONOPHOSPHATE
FORMUL      U5P    C9 H13 N2 O9 P1

RESIDUE   U66     58
CONECT      C      3 C1   C2   C3  
CONECT      C1     3 C    N    C4  
CONECT      C2     3 C    C5   C6  
CONECT      C3     3 C    C7  1H3  
CONECT      N      3 C1   C8   C9  
CONECT      C4     3 C1   C10 1H4  
CONECT      C5     3 C2   C11 1H5  
CONECT      C6     3 C2   C10 1H6  
CONECT      C7     3 C3   C11  O   
CONECT      C8     3 N    C12  O13 
CONECT      C9     4 N    C14 1H9  2H9  
CONECT      C10    3 C4   C6  1H10 
CONECT      C11    3 C5   C7  1H11 
CONECT      O      2 C7   C15 
CONECT      C12    4 C8   C14  N16 1H12 
CONECT      O13    1 C8  
CONECT      C14    4 C9   C12 1H14 2H14 
CONECT      C15    4 O    C17  C18 1H15 
CONECT      N16    3 C12  C19 1H16 
CONECT      C17    3 C15  C20  C21 
CONECT      C18    3 C15  C22 1H18 
CONECT      C19    4 N16  C23 1H19 2H19 
CONECT      C20    3 C17  C24 1H20 
CONECT      C21    2 C17  N25 
CONECT      C22    3 C18  C24  C26 
CONECT      C23    4 C19  C27 1H23 2H23 
CONECT      C24    3 C20  C22 1H24 
CONECT      N25    1 C21 
CONECT      C26    4 C22  N28 1H26 2H26 
CONECT      C27    3 C23  N28  C29 
CONECT      N28    3 C26  C27  C30 
CONECT      C29    3 C27  NZ  1H29 
CONECT      C30    3 N28  NZ  1H30 
CONECT      NZ     2 C29  C30 
CONECT     1H6     1 C6  
CONECT     1H10    1 C10 
CONECT     1H4     1 C4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H12    1 C12 
CONECT     1H16    1 N16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H29    1 C29 
CONECT     1H30    1 C30 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H24    1 C24 
CONECT     1H20    1 C20 
CONECT     1H15    1 C15 
CONECT     1H11    1 C11 
CONECT     1H5     1 C5  
CONECT     1H3     1 C3  
CONECT     1H18    1 C18 
END
HET    U66             58
HETSYN     U66 COMPOUND 66
HETNAM     U66 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-
HETNAM   2 U66 ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L]
HETNAM   3 U66 [1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE
FORMUL      U66    C27 H24 N5 O2

RESIDUE   U73     33
CONECT      O11    1 C10 
CONECT      C10    3 O11  N9   C12 
CONECT      N9     2 C10  C3  
CONECT      C3     3 N9   N4   S2  
CONECT      N4     3 C3   C5   H4  
CONECT      C5     3 N4   C1   H5  
CONECT      S2     2 C3   C1  
CONECT      C1     3 C5   S2   C6  
CONECT      C6     4 C1   C8   C7   H6  
CONECT      C8     4 C6  1H8C 2H8C 3H8C 
CONECT      C7     4 C6  1H7C 2H7C 3H7C 
CONECT      C12    4 C10  C13 1H12 2H12 
CONECT      C13    3 C12  C14  C18 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  N17  H16 
CONECT      N17    2 C16  C18 
CONECT      C18    3 C13  N17  H18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H4     1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H14    1 C14 
CONECT      H18    1 C18 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
END
HET    U73             33
HETNAM     U73 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE
FORMUL      U73    C13 H15 N3 O1 S1

RESIDUE   U89     86
CONECT      N      3 CA   C28  HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     3 CG   OE1  OE2 
CONECT      OE1    2 CD   HOE 
CONECT      OE2    1 CD  
CONECT      C      3 CA   OT1  OT2 
CONECT      OT1    2 C    HOT 
CONECT      OT2    1 C   
CONECT      C1     4 OP4  C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   N5  1H4  2H4  
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     3 N5   C7   O6  
CONECT      O6     1 C6  
CONECT      C7     4 C6   S   1H7  2H7  
CONECT      S      2 C7   C8  
CONECT      C8     4 S    C9  1H8  2H8  
CONECT      C9     3 C8   N10  O9  
CONECT      O9     1 C9  
CONECT      N10    3 C9   C11  C22 
CONECT      C11    4 N10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C15  C20 
CONECT      C15    3 C14  N16  O15 
CONECT      O15    1 C15 
CONECT      N16    3 C15  C17  HN6 
CONECT      C17    3 N16  N18  N19 
CONECT      N18    3 C17 1HN8 2HN8 
CONECT      N19    2 C17  C20 
CONECT      C20    3 C14  N19  N21 
CONECT      N21    3 C20 1HN1 2HN1 
CONECT      C22    3 N10  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 N    C25  O28 
CONECT      O28    1 C28 
CONECT      OP4    2 C1   P   
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P   2HOP 
CONECT      OP3    2 P   3HOP 
CONECT      HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
xxCONECT      HOE    1 OE1 
xxCONECT      HOT    1 OT1 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      HN5    1 N5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      HN6    1 N16 
CONECT     1HN8    1 N18 
CONECT     2HN8    1 N18 
CONECT     1HN1    1 N21 
CONECT     2HN1    1 N21 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
xxCONECT     2HOP    1 OP2 
xxCONECT     3HOP    1 OP3 
END
HET    U89             86
HETNAM     U89 N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)
HETNAM   2 U89 -PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)
HETNAM   3 U89 -ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID
FORMUL      U89    C27 H38 N7 O12 P1 S1

RESIDUE   U8U     42
CONECT      N1     3 C2   C6   C1* 
CONECT      C2     3 N1   N3   S2  
CONECT      S2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   C   
CONECT      C6     3 N1   C5   H6  
CONECT      C      4 C5   N   1HC  2HC  
CONECT      N      3 C    CA  1HN  
CONECT      CA     4 N   1HA  2HA  3HA  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O3*    2 C3*  H3T 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1HC     1 C   
CONECT     2HC     1 C   
CONECT     1HN     1 N   
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      H3T    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    U8U             42
HETNAM     U8U 5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE
FORMUL      U8U    C11 H18 N3 O8 P1 S1

RESIDUE   UA1     69
CONECT      O50    1 C49 
CONECT      C49    3 O50  O51  N32 
CONECT      O51    2 C49  C52 
CONECT      C52    4 O51  C54  C55  C53 
CONECT      C55    4 C52 1H55 2H55 3H55 
CONECT      C54    4 C52 1H54 2H54 3H54 
CONECT      C53    4 C52 1H53 2H53 3H53 
CONECT      N32    3 C49  C31 HN32 
CONECT      C31    4 N32  C34  C28  H31 
CONECT      C34    4 C31  C37 1H34 2H34 
CONECT      C37    3 C34  C39  C40 
CONECT      C39    3 C37  C42  H39 
CONECT      C42    3 C39  C38  H42 
CONECT      C38    3 C42  O47  C41 
CONECT      O47    2 C38 HO47 
CONECT      C41    3 C38  C40  H41 
CONECT      C40    3 C37  C41  H40 
CONECT      C28    3 C31  N19  O30 
CONECT      O30    1 C28 
CONECT      N19    3 C28  C11 HN19 
CONECT      C11    4 N19  C66  C20  H11 
CONECT      C20    3 C11  O21  N22 
CONECT      N22    3 C20  C23 HN22 
CONECT      C23    4 N22 1H23 2H23 3H23 
CONECT      O21    1 C20 
CONECT      C66    4 C11  C7  1H66 2H66 
CONECT      C7     3 C66  C4   C3  
CONECT      C4     3 C7   C2   H4  
CONECT      C2     3 C4   C5   H2  
CONECT      C3     3 C7   C6   H3  
CONECT      C6     3 C3   C5   H6  
CONECT      C5     3 C2   C6   N9  
CONECT      N9     3 C5   S14  HN9 
CONECT      S14    4 N9   O16  O17  O15 
CONECT      O15    2 S14 HO15 
CONECT      O16    1 S14 
CONECT      O17    1 S14 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     3H55    1 C55 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     HN32    1 N32 
CONECT      H31    1 C31 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H39    1 C39 
CONECT      H42    1 C42 
CONECT     HO47    1 O47 
CONECT      H41    1 C41 
CONECT      H40    1 C40 
CONECT     HN19    1 N19 
CONECT      H11    1 C11 
CONECT     HN22    1 N22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H66    1 C66 
CONECT     2H66    1 C66 
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H6     1 C6  
CONECT      HN9    1 N9  
CONECT     HO15    1 O15 
END
HET    UA1             69
HETNAM     UA1 N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-
HETNAM   2 UA1 (SULFOAMINO)-L-PHENYLALANINAMIDE
FORMUL      UA1    C24 H32 N4 O8 S1

RESIDUE   UA2     34
CONECT      C2     3 N1   N3   H2  
CONECT      C4     3 N3   C5   C9  
CONECT      C5     3 C4   C6   N7  
CONECT      C6     3 C5   N1   N6  
CONECT      O5*    2 C5* HO5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  N4*  H4* 
CONECT      N4*    3 C4*  C1* HN4* 
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 N4*  C2*  C9   H1* 
CONECT      C9     3 C4   C1*  C8  
CONECT      N3     2 C2   C4  
CONECT      N1     2 C2   C6  
CONECT      C8     3 C9   N7   H8  
CONECT      N7     3 C5   C8   HN7 
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      H2     1 C2  
CONECT     HO5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     HN4*    1 N4* 
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      HN7    1 N7  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    UA2             34
HETNAM     UA2 3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]
HETNAM   2 UA2 PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R
FORMUL      UA2    C11 H15 N5 O3

RESIDUE   UA3     34
CONECT      N1     3 C6   C1*  C2  
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      O5*    2 C5*  H5* 
CONECT      C5*    4 O5*  C4* 1H5  2H5  
CONECT      C4*    4 C5*  O4*  C3*  H4  
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  H3*  C2* 
CONECT      O3*    2 C3*  P   
CONECT      C2*    4 C3*  O2*  C1*  H2* 
CONECT      O2*    2 C2*  HB  
CONECT      C1*    4 N1   O4*  C2*  H1* 
CONECT      O3P    2 P    H3P 
CONECT      P      4 O3*  O3P  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H5*    1 O5* 
CONECT     1H5     1 C5* 
CONECT     2H5     1 C5* 
CONECT      H4     1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      HB     1 O2* 
xxCONECT      H3P    1 O3P 
xxCONECT      H2P    1 O2P 
END
HET    UA3             34
HETSYN     UA3 1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2,
HETSYN   2 UA3 4(1H,3H)-DIONE
HETNAM     UA3 URACIL ARABINOSE-3'-PHOSPHATE
FORMUL      UA3    C9 H13 N2 O9 P1

RESIDUE   UA4     62
CONECT      C5     3 N8   N6   N4  
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C13    3 C12  C14  H13 
CONECT      C15    3 C16  N20  C14 
CONECT      C22    4 C23  N20 1H22 2H22 
CONECT      C24    4 O25  C23 1H24 2H24 
CONECT      C26    4 O25 1H26 2H26 3H26 
CONECT      C28    3 C27  C29  H28 
CONECT      F34    1 C31 
CONECT      C31    3 F34  C32  C30 
CONECT      C32    3 C31  C27  H32 
CONECT      C30    3 C31  C29  H30 
CONECT      C29    3 C28  C30  F33 
CONECT      F33    1 C29 
CONECT      C27    3 C28  C32  C18 
CONECT      C18    4 C27  C19  O17  C35 
CONECT      C35    4 C18 1H35 2H35 3H35 
CONECT      C19    3 C18  N20  O21 
CONECT      O21    1 C19 
CONECT      N20    3 C15  C22  C19 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      O25    2 C24  C26 
CONECT      C16    3 C15  C11  H16 
CONECT      C14    3 C13  C15  O17 
CONECT      O17    2 C18  C14 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    3 C16  C12  C2  
CONECT      C2     3 C11  C1   C3  
CONECT      C1     3 C2   N6   C9  
CONECT      C9     4 C10  C1  1H9  2H9  
CONECT      C3     3 C2   N4   N7  
CONECT      N7     3 C3  1HN7 2HN7 
CONECT      N4     2 C5   C3  
CONECT      N6     2 C5   C1  
CONECT      N8     3 C5  1HN8 2HN8 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT      H13    1 C13 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H28    1 C28 
CONECT      H32    1 C32 
CONECT      H30    1 C30 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT     1HN8    1 N8  
CONECT     2HN8    1 N8  
END
HET    UA4             62
HETNAM     UA4 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-
HETNAM   2 UA4 DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-
HETNAM   3 UA4 BENZOXAZIN-3(4H)-ONE
FORMUL      UA4    C25 H27 N5 O3 F2

RESIDUE   UA5     24
CONECT      O3     1 S1  
CONECT      S1     4 O3   N1   O1   O2  
CONECT      O1     1 S1  
CONECT      O2     2 S1   HO2 
CONECT      N1     3 S1   C3   HN1 
CONECT      C3     3 N1   C1   C6  
CONECT      C6     3 C3   C2   H6  
CONECT      C2     3 C6   C5   H2  
CONECT      C5     3 C2   C4   C7  
CONECT      C7     4 C5   C8  1H7  2H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C4     3 C5   C1   H4  
CONECT      C1     3 C3   C4   H1  
CONECT      HO2    1 O2  
CONECT      HN1    1 N1  
CONECT      H6     1 C6  
CONECT      H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
END
HET    UA5             24
HETNAM     UA5 (4-ETHYLPHENYL)SULFAMIC ACID
FORMUL      UA5    C8 H11 N1 O3 S1

RESIDUE   UAA     18
CONECT      O2     2 H2   C2  
CONECT      N3     3 C4   H3   C2  
CONECT      C4     3 N3   C5   O4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   N1  
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     3 C7   O8B  O8A 
CONECT      O8A    1 C8  
CONECT      O8B    1 C8  
CONECT      O4     1 C4  
CONECT      C2     3 O2   N3   N1  
CONECT      N1     3 C6   C2   H1  
CONECT      H1     1 N1  
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H2     1 O2  
END
HET    UAA             18
HETSYN     UAA 6-CARBOXYMETHYLURACIL
HETNAM     UAA URACIL-6-ACETIC ACID
FORMUL      UAA    C6 H6 N2 O4

RESIDUE   UAG    101
CONECT      C6     3 C5   N1   H6  
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 N3   N1   O2  
CONECT      O2     1 C2  
CONECT      N1     3 C6   C2   C1* 
CONECT      C1*    4 N1   O4*  C2*  H1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1'  O1B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      C1'    4 O1'  C2'  O5'  H1' 
CONECT      O1'    2 PB   C1' 
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' 1H8' 2H8' 3H8' 
CONECT      C3'    4 C2'  O3'  C4'  H3' 
CONECT      O3'    2 C3'  C18 
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' 1H6' 2H6' 
CONECT      O6'    2 C6' 'HO6 
CONECT      C18    4 O3'  C20  C19  H18 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C19    3 C18  O18  N4  
CONECT      O18    1 C19 
CONECT      N4     3 C19  C21  HN4 
CONECT      C21    4 N4   C23  C22  H21 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      C22    3 C21  O19  N5  
CONECT      O19    1 C22 
CONECT      N5     3 C22  C24  HN5 
CONECT      C24    4 N5   C25  C28  H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    3 C26  O20  O21 
CONECT      O20    1 C27 
CONECT      O21    2 C27  HO1 
CONECT      C28    3 C24  O22  O23 
CONECT      O22    1 C28 
CONECT      O23    2 C28  HO3 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     'HN2    1 N2' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     'HO4    1 O4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO6    1 O6' 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HN4    1 N4  
CONECT      H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      HN5    1 N5  
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
xxCONECT      HO1    1 O21 
xxCONECT      HO3    1 O23 
END
HET    UAG            101
HETNAM     UAG URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-
HETNAM   2 UAG GLUTAMATE
FORMUL      UAG    C28 H43 N5 O23 P2

RESIDUE   UAP     23
CONECT      C1     4 C2   O5  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   O5  
CONECT      C6     3 C5   O61  O62 
CONECT      O2     2 C2   S   
CONECT      O3     2 C3   HO3 
CONECT      O5     2 C1   C5  
CONECT      O61    1 C6  
CONECT      O62    2 C6   HO6 
CONECT      S      4 O2   O1S  O2S  O3S 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      O3S    2 S   3HOS 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO3    1 O3  
xxCONECT      HO6    1 O62 
CONECT     3HOS    1 O3S 
END
HET    UAP             23
HETNAM     UAP 1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCURONIC ACID
FORMUL      UAP    C6 H8 O8 S1

RESIDUE   UAR     34
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H3T    1 O3* 
END
HET    UAR             34
HETNAM     UAR URACIL ARABINOSE-5'-PHOSPHATE
FORMUL      UAR    C9 H13 N2 O9 P1

RESIDUE   UBA     39
CONECT      OXT    1 C   
CONECT      C      3 OXT  CA   O   
CONECT      O      2 C    HO  
CONECT      CA     4 C    CB   N    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      CB     4 CA   N4  1HB  2HB  
CONECT      N4     3 CB   C3   C5  
CONECT      C5     3 N4   O8   N6  
CONECT      O8     1 C5  
CONECT      N6     3 C5   C17  C1  
CONECT      C1     3 N6   C2   O7  
CONECT      O7     1 C1  
CONECT      C2     3 C1   C6   C3  
CONECT      C6     4 C2  1H6  2H6  3H6  
CONECT      C3     3 N4   C2   H3  
CONECT      C17    4 N6   C18 1H17 2H17 
CONECT      C18    3 C17  C23  C19 
CONECT      C23    3 C18  C22  H23 
CONECT      C22    3 C23  S20  H22 
CONECT      S20    2 C22  C19 
CONECT      C19    3 C18  S20  C10 
CONECT      C10    3 C19  O2   O1  
CONECT      O2     2 C10  HO2 
CONECT      O1     1 C10 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H3     1 C3  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HO     1 O   
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
xxCONECT      HO2    1 O2  
END
HET    UBA             39
HETNAM     UBA (S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-
HETNAM   2 UBA YL-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE
FORMUL      UBA    C14 H15 N3 O6 S1

RESIDUE   UBB     32
CONECT      O1P    2 H1P  P   
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O2P    1 P   
CONECT      O3P    2 P    H3P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C5     3 C6   H5   C4  
CONECT      C4     3 C5   O4   N3  
CONECT      O4     1 C4  
CONECT      N3     3 C4   HN3  C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      C2*    4 C1* 1H2* 2H2*  C3* 
CONECT      C3*    4 C4*  C2* 1H3* 2H3* 
CONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
END
HET    UBB             32
HETNAM     UBB 2',3'-DIDEOXY-URIDINE-5'-MONOPHOSPHATE
FORMUL      UBB    C9 H13 N2 O7 P1

RESIDUE   UBC     39
CONECT      O1     2 C10  HO1 
CONECT      C10    3 O1   C22  O2  
CONECT      O2     1 C10 
CONECT      C22    3 C10  C23  C21 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C21  H26 
CONECT      C21    3 C22  C26  C17 
CONECT      C17    4 C21  N6  1H17 2H17 
CONECT      N6     3 C17  C1   C5  
CONECT      C5     3 N6   N4   O8  
CONECT      O8     1 C5  
CONECT      C1     3 N6   C2   O7  
CONECT      O7     1 C1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N4   H3  
CONECT      N4     3 C5   C3   CB  
CONECT      CB     4 N4   CA  1HB  2HB  
CONECT      CA     4 CB   N    C    HA  
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    HO  
CONECT      OXT    1 C   
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      HO1    1 O1  
xxCONECT      HO     1 O   
END
HET    UBC             39
HETNAM     UBC (S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)
HETNAM   2 UBC PYRIMIDINE-2,4-DIONE
FORMUL      UBC    C15 H15 N3 O6

RESIDUE   UC1     40
CONECT      C2     3 C1   C3   H2  
CONECT      C4     3 C5   C3  CL   
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      O7     2 C8   C11 
CONECT      C8     3 O7   C9   CA  
CONECT      C9     3 C8   C10  C   
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 O7   C10  H11 
CONECT      CA     4 C8  1HA  2HA  3HA  
CONECT      C      3 C9   S    N   
CONECT      S      1 C   
CONECT      N      3 C    C1   HN  
CONECT      C1     3 C2   C6   N   
CONECT      C3     3 C2   C4   OB  
CONECT     CL      1 C4  
CONECT      OB     2 C3   CC  
CONECT      CC     4 OB   CD  1HC  2HC  
CONECT      CD     3 CC   CE   HD  
CONECT      CE     3 CD   CF   CG  
CONECT      CF     4 CE  1HF  2HF  3HF  
CONECT      CG     4 CE  1HG  2HG  3HG  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT      HN     1 N   
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT      HD     1 CD  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     3HF     1 CF  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
END
HET    UC1             40
HETSYN     UC1 UC781
HETNAM     UC1 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-
HETNAM   2 UC1 METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE
FORMUL      UC1    C17 H18 N1 O2 CL1 S1

RESIDUE   UC2     42
CONECT      O7     2 C8   C11 
CONECT      C8     3 O7   C9   CA  
CONECT      C9     3 C8   C10  C   
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 O7   C10  H11 
CONECT      CA     4 C8  1HA  2HA  3HA  
CONECT      C      3 C9   S    N   
CONECT      S      1 C   
CONECT      N      3 C    C1   HN  
CONECT      C1     3 N    C2   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   CB  
CONECT      C4     3 C3   C5  CL   
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT     CL      1 C4  
CONECT      CB     3 C3   NC   HB  
CONECT      NC     2 CB   OD  
CONECT      OD     2 NC   CE  
CONECT      CE     4 OD   CF   CG   CH  
CONECT      CF     4 CE  1HF  2HF  3HF  
CONECT      CG     4 CE  1HG  2HG  3HG  
CONECT      CH     4 CE  1HH  2HH  3HH  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT      HN     1 N   
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HB     1 CB  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     3HF     1 CF  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
END
HET    UC2             42
HETSYN     UC2 UC10
HETNAM     UC2 N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-
HETNAM   2 UC2 CARBOTHIAMIDE
FORMUL      UC2    C17 H19 N2 O2 CL1 S1

RESIDUE   UC3     38
CONECT      C      3 S    N    OF  
CONECT      S      1 C   
CONECT      N      3 C    C1   HN  
CONECT      C1     3 N    C2   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   CA  
CONECT      C4     3 C3  CL4   C5  
CONECT     CL4     1 C4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      CA     3 C3   OB   OA  
CONECT      OB     2 CA   CC  
CONECT      OA     1 CA  
CONECT      CC     4 OB   CD   CE   HC  
CONECT      CD     4 CC  1HD  2HD  3HD  
CONECT      CE     4 CC  1HE  2HE  3HE  
CONECT      OF     2 C    CG  
CONECT      CG     4 OF   CH   CI   HG  
CONECT      CH     4 CG  1HH  2HH  3HH  
CONECT      CI     4 CG  1HI  2HI  3HI  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN     1 N   
CONECT      HC     1 CC  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     3HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     3HE     1 CE  
CONECT      HG     1 CG  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     3HH     1 CH  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT     3HI     1 CI  
END
HET    UC3             38
HETSYN     UC3 UC38
HETNAM     UC3 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]
HETNAM   2 UC3 METHYL]AMINO]-BENZOATE
FORMUL      UC3    C14 H18 N1 O3 CL1 S1

RESIDUE   UC4     41
CONECT     CL      1 C2  
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3CL    C1   C3  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   N   
CONECT      C6     3 C1   C5   H6  
CONECT      O7     1 C7  
CONECT      C7     3 C1   O7   O8  
CONECT      O8     2 C7   C8  
CONECT      C8     4 O8   C9   C10  H8  
CONECT      C9     4 C8  1H9  2H9  3H9  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      OA     2 CB   CE  
CONECT      CB     3 OA   CC   CF  
CONECT      CC     3 CB   S    CG  
CONECT      S      2 CC   CD  
CONECT      CD     4 S    CE  1HD  2HD  
CONECT      CE     4 OA   CD  1HE  2HE  
CONECT      CF     4 CB  1HF  2HF  3HF  
CONECT      OG     1 CG  
CONECT      CG     3 CC   OG   N   
CONECT      N      3 C5   CG   HN  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HE     1 CE  
CONECT     2HE     1 CE  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     3HF     1 CF  
CONECT      HN     1 N   
END
HET    UC4             41
HETSYN     UC4 UC84
HETNAM     UC4 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-
HETNAM   2 UC4 OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE
FORMUL      UC4    C16 H18 N1 O4 CL1 S1

RESIDUE   UCB     72
CONECT      N1     4 C17  C27  C5   C4  
CONECT      N2     3 H25  C2   C3  
CONECT      C1     3 C22  C12  C20 
CONECT      C2     3 N2   O1   C12 
CONECT      C3     4 N2   H32  C16  C10 
CONECT      C4     4 N1   H2   H12  C21 
CONECT      C5     4 N1   H7   H16  C10 
CONECT      C6     4 C23  H3   H21  C14 
CONECT      C7     3 C9   H5   C13 
CONECT      C8     4 C18  C21  H9   H27 
CONECT      C9     3 C7   C15 CL1  
CONECT      C10    4 C3   C5   H6   H20 
CONECT      C11    3 C28  H30  C25 
CONECT      C12    4 C1   C2   H17  C26 
CONECT      C13    3 C7   H29  C24 
CONECT      C14    4 C6   H1   H28  C19 
CONECT      C15    3 C9   C26  H18 
CONECT      C16    4 C3   H11  H14  C17 
CONECT      C17    4 N1   C16  H8   H23 
CONECT      C18    4 C8   C19  H19  H24 
CONECT      C19    4 C14  C18  H15  H34 
CONECT      C20    3 C1   O2   C28 
CONECT      C21    4 C4   C8   H33  C23 
CONECT      C22    3 C1   C25  H13 
CONECT      C23    4 C6   C21  H10  H31 
CONECT      C24    3 C13  C26  O2  
CONECT      C25    3 C11  C22 CL2  
CONECT      C26    3 C12  C15  C24 
CONECT      C27    4 N1   H22  H26  C29 
CONECT      C28    3 C11  C20  H4  
CONECT      O1     1 C2  
CONECT      O2     2 C20  C24 
CONECT     CL1     1 C9  
CONECT     CL2     1 C25 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      H25    1 N2  
CONECT      H17    1 C12 
CONECT      H18    1 C15 
CONECT      H5     1 C7  
CONECT      H29    1 C13 
CONECT      H4     1 C28 
CONECT      H30    1 C11 
CONECT      H13    1 C22 
CONECT      H32    1 C3  
CONECT      H11    1 C16 
CONECT      H14    1 C16 
CONECT      H8     1 C17 
CONECT      H23    1 C17 
CONECT      H22    1 C27 
CONECT      H26    1 C27 
CONECT      H7     1 C5  
CONECT      H16    1 C5  
CONECT      H6     1 C10 
CONECT      H20    1 C10 
CONECT      H2     1 C4  
CONECT      H12    1 C4  
CONECT      H33    1 C21 
CONECT      H10    1 C23 
CONECT      H31    1 C23 
CONECT      H3     1 C6  
CONECT      H21    1 C6  
CONECT      H1     1 C14 
CONECT      H28    1 C14 
CONECT      H15    1 C19 
CONECT      H34    1 C19 
CONECT      H19    1 C18 
CONECT      H24    1 C18 
CONECT      H9     1 C8  
CONECT      H27    1 C8  
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
END
HET    UCB             72
HETSYN     UCB UCB35625
HETNAM     UCB 1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-
HETNAM   2 UCB YL)CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM
FORMUL      UCB    C29 H37 N2 O2 CL2

RESIDUE   UCD     47
CONECT      CAA    4 CAP 1HAA 2HAA 3HAA 
CONECT      CAP    3 CAA  N2   OAB 
CONECT      OAB    1 CAP 
CONECT      N2     3 CAP  C2   HN2 
CONECT      C2     4 N2   C1   C3   H2  
CONECT      C1     4 C2   O5   H1   O1  
CONECT      O1     2 C1   HO1 
CONECT      O5     2 C1   C5  
CONECT      C5     4 O5   C4   H5   C6  
CONECT      C6     4 C5  1H6  2H6   O6  
CONECT      O6     2 C6   HO6 
CONECT      C4     4 C5   C3   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   CAX 
CONECT      CAX    4 O3   CAU  HAX  OAM 
CONECT      OAM    2 CAX  CAR 
CONECT      CAR    3 OAM  CAQ  CAJ 
CONECT      CAQ    3 CAR  OAE  OAC 
CONECT      OAE    2 CAQ  HAE 
CONECT      OAC    1 CAQ 
CONECT      CAJ    3 CAR  HAJ  CAS 
CONECT      CAS    4 CAJ  HAS  OAF  CAU 
CONECT      OAF    2 CAS  HAF 
CONECT      CAU    4 CAX  CAS  HAU  OAH 
CONECT      OAH    2 CAU  HAH 
xxCONECT      HAE    1 OAE 
CONECT      HAJ    1 CAJ 
CONECT      HAS    1 CAS 
CONECT      HAF    1 OAF 
CONECT      HAU    1 CAU 
CONECT      HAH    1 OAH 
CONECT      HAX    1 CAX 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
END
HET    UCD             47
HETSYN     UCD 4-DEOXY-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID-(1,3)-N-
HETSYN   2 UCD ACETYL-D-GALACTOSAMINE; UNSATURATED CHONDROITIN
HETSYN   3 UCD DISACCHARIDE
HETNAM     UCD (4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-
HETNAM   2 UCD DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-
HETNAM   3 UCD YLOXY)-4,5-DIHYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC
HETNAM   4 UCD ACID
FORMUL      UCD    C14 H21 N1 O11

RESIDUE   UCM     45
CONECT      N18    3 H18  C29  C27 
CONECT      C29    3 N18  O30  C10 
CONECT      O30    1 C29 
CONECT      C10    3 C29  C09  C11 
CONECT      C09    3 C10  C15  C08 
CONECT      C15    3 C09  C16  C31 
CONECT      C16    3 C15  C34  N17 
CONECT      C34    3 C16  H34  C33 
CONECT      C33    3 C34  H33  C32 
CONECT      C32    3 C33  H32  C31 
CONECT      C31    3 C15  C32  H31 
CONECT      N17    3 C16  C08  C02 
CONECT      C08    3 C09  N17  C07 
CONECT      C07    3 C08  N06  C12 
CONECT      N06    3 C07  C14  C05 
CONECT      C14    3 N06  C13  C19 
CONECT      C13    3 C14  C22  C12 
CONECT      C22    3 C13  H22  C21 
CONECT      C21    3 C22  H21  C20 
CONECT      C20    3 C21  H20  C19 
CONECT      C19    3 C14  C20  H19 
CONECT      C12    3 C07  C13  C11 
CONECT      C11    3 C10  C12  C27 
CONECT      C27    3 N18  C11  O28 
CONECT      O28    1 C27 
CONECT      C05    4 N06  H05  O01  C04 
CONECT      O01    2 C05  C02 
CONECT      C02    4 N17  O01  H02  C03 
CONECT      C03    4 C02 1H03 2H03  C04 
CONECT      C04    4 C05  C03 1H04 2H04 
CONECT      H18    1 N18 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H05    1 C05 
CONECT      H02    1 C02 
CONECT     1H03    1 C03 
CONECT     2H03    1 C03 
CONECT     1H04    1 C04 
CONECT     2H04    1 C04 
END
HET    UCM             45
HETSYN     UCM SB218078
HETNAM     UCM REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-
HETNAM   2 UCM DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]
HETNAM   3 UCM BENZODIAZOCINE-1,3(2H)-DIONE
FORMUL      UCM    C24 H15 N3 O3

RESIDUE   UCN     62
CONECT      O37    2 H37  C9  
CONECT      C9     4 O37  H9   N1   C10 
CONECT      N1     3 C9   HN1  C8  
CONECT      C8     3 N1   O5   C7  
CONECT      O5     1 C8  
CONECT      C7     3 C8   C6   C10 
CONECT      C6     3 C7   C5   C19 
CONECT      C5     3 C6   C20  C4  
CONECT      C20    3 C5   C1   N3  
CONECT      C1     3 C20  H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C5   C3   H4  
CONECT      N3     3 C20  C19  C25 
CONECT      C19    3 C6   N3   C18 
CONECT      C18    3 C19  N2   C11 
CONECT      N2     3 C18  C17  C21 
CONECT      C17    3 N2   C12  C16 
CONECT      C12    3 C17  C13  C11 
CONECT      C13    3 C12  H13  C14 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C17  C15  H16 
CONECT      C11    3 C18  C12  C10 
CONECT      C10    3 C9   C7   C11 
CONECT      C21    4 N2   O4   C22  C26 
CONECT      O4     2 C21  C25 
CONECT      C25    4 N3   O4   H25  C24 
CONECT      C24    4 C25 1H24 2H24  C23 
CONECT      C23    4 C24  H23  N4   C22 
CONECT      N4     3 C23  HN4  C28 
CONECT      C28    4 N4  1H28 2H28 3H28 
CONECT      C22    4 C21  C23  H22  O6  
CONECT      O6     2 C22  C27 
CONECT      C27    4 O6  1H27 2H27 3H27 
CONECT      C26    4 C21 1H26 2H26 3H26 
CONECT      H37    1 O37 
CONECT      H9     1 C9  
CONECT      HN1    1 N1  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H23    1 C23 
CONECT      HN4    1 N4  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
END
HET    UCN             62
HETNAM     UCN 7-HYDROXYSTAUROSPORINE
FORMUL      UCN    C28 H26 N4 O4

RESIDUE   UCP     45
CONECT      N1     3 C2   C6   C1* 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
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*  C3* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  CC  
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      CC     4 PB   PG  1HCC 2HCC 
CONECT      PG     4 CC   O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG  3HOG 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     1HCC    1 CC  
CONECT     2HCC    1 CC  
xxCONECT     2HOG    1 O2G 
xxCONECT     3HOG    1 O3G 
END
HET    UCP             45
HETNAM     UCP PHOSPHOMETHYL PHOSPHONIC ACID DEOXYURIDYLATE ESTER
FORMUL      UCP    C10 H17 N2 O13 P3

RESIDUE   UD1     66
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'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      C7'    3 C8'  N2'  O7' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
CONECT      N2'    3 C2'  C7' 'HN2 
CONECT      O1'    2 C1'  PB  
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      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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O1'  O3A  O1B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT     'HN2    1 N2' 
CONECT     'HO4    1 O4' 
CONECT     'HO3    1 O3' 
CONECT     'HO6    1 O6' 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
END
HET    UD1             66
HETNAM     UD1 URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
FORMUL      UD1    C17 H27 N3 O17 P2

RESIDUE   UD2     66
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'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      C7'    3 C8'  N2'  O7' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
CONECT      N2'    3 C2'  C7' 'HN2 
CONECT      O1'    2 C1'  PB  
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      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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O1'  O3A  O1B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT     'HN2    1 N2' 
CONECT     'HO4    1 O4' 
CONECT     'HO3    1 O3' 
CONECT     'HO6    1 O6' 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
END
HET    UD2             66
HETNAM     UD2 URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE
FORMUL      UD2    C17 H27 N3 O17 P2

RESIDUE   UD5     33
CONECT      P      3 O1P  O2P  O5* 
CONECT      O1P    2 P    H1P 
CONECT      O2P    2 P    H2P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  C1*  H2*  O2* 
CONECT      O2*    2 C2*  H1  
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   F   
CONECT      C6     3 N1   C5   H6  
CONECT      F      1 C5  
xxCONECT      H1P    1 O1P 
xxCONECT      H2P    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
END
HET    UD5             33
HETNAM     UD5 5-FLUOROURIDINE
FORMUL      UD5    C9 H12 N2 O8 F1 P1

RESIDUE   UDA     81
CONECT      C1     3 C6   O1   N1  
CONECT      N1     3 C1   C3   HN1 
CONECT      C3     3 N1   N2   O2  
CONECT      N2     3 C3   C2   C5  
CONECT      C5     3 N2   C6   H6  
CONECT      C6     3 C1   C5   H7  
CONECT      O1     1 C1  
CONECT      O2     1 C3  
CONECT      C9     4 C2   O11  C15  H9  
CONECT      C2     4 N2   C9   O3   H3  
CONECT      O3     2 C2   C4  
CONECT      C4     4 O3   C12  C15  H4  
CONECT      C15    4 C9   C4   O14  H5  
CONECT      C12    4 C4   O4  1H12 2H12 
CONECT      O14    2 C15  H14 
CONECT      O11    2 C9   H11 
CONECT      O4     2 C12  P1  
CONECT      P1     4 O4   O7   O5   O6  
CONECT      O5     1 P1  
CONECT      O6     2 P1   HO6 
CONECT      O7     2 P1   P2  
CONECT      P2     4 O7   O8   O9   O10 
CONECT      O8     2 P2   C10 
CONECT      O9     1 P2  
CONECT      O10    2 P2   H2  
CONECT      C10    4 O8   C18  O23  H10 
CONECT      C18    4 C10  N3   C13  H18 
CONECT      C13    4 C18  C20  O21  H13 
CONECT      C20    4 C13  C16  O22  H20 
CONECT      C16    4 C20  O23  C17  H16 
CONECT      C17    4 C16  O24 1H17 2H17 
CONECT      C7     3 C8   O12  N3  
CONECT      N3     3 C18  C7   HN3 
CONECT      O21    2 C13  C11 
CONECT      O22    2 C20  H22 
CONECT      O23    2 C10  C16 
CONECT      O24    2 C17  H24 
CONECT      O12    1 C7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C11    4 O21  C19  O13  C14 
CONECT      C19    4 C11 1H19 2H19 3H19 
CONECT      O13    2 C11  P3  
CONECT      P3     4 O13  O15  O16  O17 
CONECT      O15    2 P3   H15 
CONECT      O16    2 P3   H1  
CONECT      O17    1 P3  
CONECT      C14    3 C11  O18  O19 
CONECT      O18    1 C14 
CONECT      O19    2 C14  H19 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      HN3    1 N3  
CONECT      H18    1 C18 
CONECT      H10    1 C10 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H24    1 O24 
CONECT      H20    1 C20 
CONECT      H22    1 O22 
CONECT      H13    1 C13 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
xxCONECT      H15    1 O15 
xxCONECT      H1     1 O16 
xxCONECT      H19    1 O19 
xxCONECT      H2     1 O10 
xxCONECT      HO6    1 O6  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H4     1 C4  
CONECT      H3     1 C2  
CONECT      H9     1 C9  
CONECT      H11    1 O11 
CONECT      H5     1 C15 
CONECT      H14    1 O14 
CONECT      H6     1 C5  
CONECT      H7     1 C6  
CONECT      HN1    1 N1  
END
HET    UDA             81
HETNAM     UDA 3'-1-CARBOXY-1-PHOSPHONOOXY-ETHOXY-URIDINE-DIPHOSPHATE
HETNAM   2 UDA -N-ACETYLGLUCOSAMINE
FORMUL      UDA    C20 H32 N3 O23 P3

RESIDUE   UDH     59
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB   C1' 
CONECT      O3B    2 PB  3HOB 
CONECT      C1'    4 O2B  C2' 1H1' 2H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 C5'  N6' 1H6' 2H6' 
CONECT      N6'    3 C6' 1HN' 2HN' 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     3HOB    1 O3B 
CONECT     1H1'    1 C1' 
CONECT     2H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1HN'    1 N6' 
CONECT     2HN'    1 N6' 
END
HET    UDH             59
HETNAM     UDH 6-AMINOHEXYL-URIDINE-C1,5'-DIPHOSPHATE
FORMUL      UDH    C15 H27 N3 O12 P2

RESIDUE   UDM     68
CONECT      C1'    4 O5'  CB   C2'  H1' 
CONECT      C2'    4 C1'  N2'  C3'  H2' 
CONECT      C3'    4 C2'  O3'  C4'  H3' 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      C7'    3 N2'  O7'  C8' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
CONECT      N2'    3 C2'  C7'  H3  
CONECT      CB     4 C1'  PB  1HB  2HB  
CONECT      O3'    2 C3'  H4  
CONECT      O4'    2 C4'  H7  
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    2 C6'  H6' 
CONECT      O7'    1 C7' 
CONECT      N1     3 C1*  C6   C2  
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   O4*  C2*  H1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2*  H1  
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  C5*  O4*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      O3*    2 C3*  H2  
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O3A  O1A  O2A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA   H2A 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 CB   O3A  O1B  O2B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB   H2B 
CONECT      H6'    1 O6' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT      H1'    1 C1' 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      H2B    1 O2B 
xxCONECT      H2A    1 O2A 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H2'    1 C2' 
CONECT      H3     1 N2' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT      H3'    1 C3' 
CONECT      H4     1 O3' 
CONECT      H4'    1 C4' 
CONECT      H7     1 O4' 
END
HET    UDM             68
HETSYN     UDM ((2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-
HETSYN   2 UDM (HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)
HETSYN   3 UDM METHYLPHOSPHONIC (((2R,3S,4R,5R)-5-(2,4-DIOXO-3,4-
HETSYN   4 UDM DIHYDROPYRIMIDIN-1(2H)-YL)-3,4-DIHYDROXY-
HETSYN   5 UDM TETRAHYDROFURAN-2-YL)METHYL PHOSPHORIC) ANHYDRIDE
HETNAM     UDM URIDINE-DIPHOSPHATE-METHYLENE-N-ACETYL-GLUCOSAMINE
FORMUL      UDM    C18 H29 N3 O16 P2

RESIDUE   UDP     39
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB  3HOB 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     3HOB    1 O3B 
END
HET    UDP             39
HETNAM     UDP URIDINE-5'-DIPHOSPHATE
FORMUL      UDP    C9 H14 N2 O12 P2

RESIDUE   UDX     56
CONECT      C1'    4 C2'  O5'  O3B  H1' 
CONECT      C2'    4 C1'  O2'  C3' 1H2' 
CONECT      O2'    2 C2' 2HO' 
CONECT      C3'    4 C2'  O3'  C4' 1H3' 
CONECT      O3'    2 C3' 3HO' 
CONECT      C4'    4 C3'  O4'  C5' 1H4' 
CONECT      O4'    2 C4' 4HO' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C1'  C5' 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 C1'  PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* 1H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2* 1H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1* 1H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N1  1H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   C5  1H6  
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  1H5  
CONECT      HN3    1 N3  
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT     1H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT     1H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1'    1 C1' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H4'    1 C4' 
CONECT     4HO'    1 O4' 
CONECT     1H3'    1 C3' 
CONECT     3HO'    1 O3' 
CONECT     2HO'    1 O2' 
CONECT     1H2'    1 C2' 
END
HET    UDX             56
HETSYN     UDX UDP-ALPHA-D-XYLOPYRANOSE
HETNAM     UDX URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE
FORMUL      UDX    C14 H22 N2 O16 P2

RESIDUE   UFG     59
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C1' 
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'  F4'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O2'    2 C2' 'HO2 
CONECT      O3'    2 C3' 'HO3 
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    2 C6' 'HO6 
CONECT      F4'    1 C4' 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO6    1 O6' 
END
HET    UFG             59
HETNAM     UFG URIDINE-5'-DIPHOSPHATE-4-DEOXY-4-FLUORO-ALPHA-D-
HETNAM   2 UFG GALACTOSE
FORMUL      UFG    C15 H23 N2 O16 F1 P2

RESIDUE   UFM     60
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C1' 
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' 1H6' 2H6' 
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      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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
CONECT     'HO6    1 O6' 
END
HET    UFM             60
HETNAM     UFM URIDINE-5'-DIPHOSPHATE-MANNOSE
FORMUL      UFM    C15 H24 N2 O17 P2

RESIDUE   UFP     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   F5  
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      F5     1 C5  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    UFP             33
HETNAM     UFP 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      UFP    C9 H12 N2 O8 F1 P1

RESIDUE   UGA     59
CONECT      C1'    4 C2'  O5'  O3B 1H1' 
CONECT      C2'    4 C1'  O2'  C3' 1H2' 
CONECT      O2'    2 C2' 2HO' 
CONECT      C3'    4 C2'  O3'  C4' 1H3' 
CONECT      O3'    2 C3' 3HO' 
CONECT      C4'    4 C3'  O4'  C5' 1H4' 
CONECT      O4'    2 C4' 4HO' 
CONECT      C5'    4 C4'  O5'  C6' 1H5' 
CONECT      O5'    2 C1'  C5' 
CONECT      C6'    3 C5' O6'1 O6'2 
CONECT     O6'1    1 C6' 
CONECT     O6'2    2 C6' 6HO' 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 C1'  PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O5*    2 PA   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3* 1H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2* 1H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  O2*  C1* 1H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N1  1H1* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   C5  1H6  
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  1H5  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT     3HO*    1 O3* 
CONECT     1H3*    1 C3* 
CONECT     1H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT     1H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2HO'    1 O2' 
CONECT     3HO'    1 O3' 
CONECT     1H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     4HO'    1 O4' 
CONECT     1H5'    1 C5' 
CONECT     6HO'    1O6'2 
END
HET    UGA             59
HETSYN     UGA UDP-GLUCURONIC ACID
HETNAM     UGA URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID
FORMUL      UGA    C15 H22 N2 O18 P2

RESIDUE   UHD     48
CONECT      C2     3 S1   H2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   C4A  C7  
CONECT      C7     3 C4   S1   C7A 
CONECT      C7A    3 C7   C6   O7  
CONECT      O7     1 C7A 
CONECT      C6     3 C7A  O6   C5  
CONECT      O6     2 C6   HO6 
CONECT      C4A    3 C4   C5   O4  
CONECT      O4     1 C4A 
CONECT      C5     3 C6   C4A  C8  
CONECT      C8     4 C5  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   C10 
CONECT      C10    4 C9  1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      S1     2 C2   C7  
CONECT      HO6    1 O6  
CONECT      H2     1 C2  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    UHD             48
HETSYN     UHD 3-UNDECYL-2-HYDROXYDIOXOBENZOTHIAZOL; UHDBT
HETNAM     UHD 6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE
FORMUL      UHD    C18 H25 N1 O3 S1

RESIDUE   UI1     52
CONECT      N1     3 C2  1HN1 2HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
CONECT      C3     3 C2   C31  C4  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   N7   C30 
CONECT      N7     3 C6   C8   HN7 
CONECT      C8     3 N7   C10  O9  
CONECT      O9     1 C8  
CONECT      C10    3 C8   C26  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  C20  N13 
CONECT      N13    3 C12  H13  C14 
CONECT      C14    3 N13  N19  N15 
CONECT      N15    2 C14  C16 
CONECT      C16    3 N15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  N19  H18 
CONECT      N19    2 C14  C18 
CONECT      C20    3 C12  C21  C25 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C27  C23 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  H24 
CONECT      C25    3 C20  C24  C26 
CONECT      C26    3 C10  C25  H26 
CONECT      C27    3 C22  N28  N29 
CONECT      N28    2 C27  H28 
CONECT      N29    3 C27 1H29 2H29 
CONECT      C30    3 C6   H30  C31 
CONECT      C31    3 C3   C30  H31 
CONECT      H28    1 N28 
CONECT     1H29    1 N29 
CONECT     2H29    1 N29 
CONECT      H21    1 C21 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H26    1 C26 
CONECT      H11    1 C11 
CONECT      H13    1 N13 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      HN7    1 N7  
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
END
HET    UI1             52
HETNAM     UI1 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-
HETNAM   2 UI1 4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE
FORMUL      UI1    C23 H21 N7 O1

RESIDUE   UI2     33
CONECT      C1     3 C2   H1   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C10 
CONECT      C4     3 C3   C13  C5  
CONECT      C5     3 C4   C6   N17 
CONECT      C6     3 C1   C5   H6  
CONECT      C10    3 C3   H10  C11 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C28  C13 
CONECT      C13    3 C4   C12  H13 
CONECT      N17    3 C5   H17  C18 
CONECT      C18    3 N17  N23  N19 
CONECT      N19    2 C18  C20 
CONECT      C20    3 N19  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  N23  H22 
CONECT      N23    2 C18  C22 
CONECT      C28    3 C12  N29  N30 
CONECT      N29    2 C28  H29 
CONECT      N30    3 C28 1H30 2H30 
CONECT      H29    1 N29 
CONECT     1H30    1 N30 
CONECT     2H30    1 N30 
CONECT      H13    1 C13 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H17    1 N17 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
END
HET    UI2             33
HETNAM     UI2 8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE
FORMUL      UI2    C15 H13 N5

RESIDUE   UI3     40
CONECT      C1     3 C6   H1   C2  
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   C4   C9  
CONECT      C4     3 C3   C12  C5  
CONECT      C5     3 C4   C6   C24 
CONECT      C6     3 C1   C5   O19 
CONECT      C9     3 C3   H9   C10 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C16  C12 
CONECT      C12    3 C4   C11  H12 
CONECT      C16    3 C11  N17  N18 
CONECT      N17    2 C16  H17 
CONECT      N18    3 C16 1H18 2H18 
CONECT      O19    2 C6   C20 
CONECT      C20    4 O19 1H20 2H20 3H20 
CONECT      C24    3 C5   C25  C28 
CONECT      C25    3 C24  H25  N26 
CONECT      N26    3 C25  N27  S34 
CONECT      N27    2 N26  C28 
CONECT      C28    3 C24  N27  H28 
CONECT      S34    4 N26  O35  O36  C37 
CONECT      O35    1 S34 
CONECT      O36    1 S34 
CONECT      C37    4 S34 1H37 2H37 3H37 
CONECT      H17    1 N17 
CONECT     1H18    1 N18 
CONECT     2H18    1 N18 
CONECT      H12    1 C12 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H25    1 C25 
CONECT      H28    1 C28 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    UI3             40
HETNAM     UI3 7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]
HETNAM   2 UI3 NAPHTHALENE-2-CARBOXIMIDAMIDE
FORMUL      UI3    C16 H16 N4 O3 S1

RESIDUE   UIB     65
CONECT      N1     3 C3  1HN1 2HN1 
CONECT      C3     3 N1   C4   N2  
CONECT      N2     2 C3   HN2 
CONECT      C4     3 C3   C9   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C10  C8  
CONECT      C10    4 C7   C22  N11  H10 
CONECT      C22    4 C10  C16  C20  H22 
CONECT      C16    4 C22  C17  C15  H16 
CONECT      C15    4 C16  N11  C13  C14 
CONECT      C13    4 C15 1H13 2H13 3H13 
CONECT      C14    4 C15 1H14 2H14 3H14 
CONECT      N11    3 C10  C15  C12 
CONECT      C12    4 N11 1H12 2H12 3H12 
CONECT      C17    4 C16  C18  N19  H17 
CONECT      N19    3 C17  C20  C23 
CONECT      C23    4 N19  C24 1H23 2H23 
CONECT      C24    3 C23  C25  C32 
CONECT      C32    3 C24  C31  H32 
CONECT      C31    3 C32  C30  H31 
CONECT      C30    3 C31  C26  O29 
CONECT      C26    3 C30  C25  O27 
CONECT      C25    3 C24  C26  H25 
CONECT      O27    2 C26  C28 
CONECT      C28    4 O27  O29 1H28 2H28 
CONECT      O29    2 C30  C28 
CONECT      C20    3 C22  N19  O21 
CONECT      O21    1 C20 
CONECT      C18    4 C17  C41 1H18 2H18 
CONECT      C41    4 C18 1H41 2H41 3H41 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C4   C8   H9  
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H22    1 C22 
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
END
HET    UIB             65
HETNAM     UIB (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-
HETNAM   2 UIB YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-
HETNAM   3 UIB PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE
FORMUL      UIB    C26 H32 N4 O3

RESIDUE   UIN     47
CONECT      CA     3 CA2  CA6  CG1 
CONECT      CA2    3 CA   OA2  OA3 
CONECT      OA2    1 CA2 
CONECT      OA3    2 CA2  CA4 
CONECT      CA4    3 OA3  CA5  CD1 
CONECT      CA5    3 CA4  CA6  CD6 
CONECT      CA6    3 CA   CA5  OA6 
CONECT      OA6    2 CA6  HO6 
CONECT      CB1    3 CB2  CB6  CG1 
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      CG1    4 CA   CB1  CG2  HG1 
CONECT      CG2    4 CG1  CG3 1HG2 2HG2 
CONECT      CG3    4 CG2 1HG3 2HG3 3HG3 
CONECT      CD1    4 CA4  CD2 1HD1 2HD1 
CONECT      CD2    4 CD1  CD3 1HD2 2HD2 
CONECT      CD3    4 CD2  CD4 1HD3 2HD3 
CONECT      CD4    4 CD3  CD5 1HD4 2HD4 
CONECT      CD5    4 CD4  CD6 1HD5 2HD5 
CONECT      CD6    4 CA5  CD5 1HD6 2HD6 
CONECT      HO6    1 OA6 
CONECT      HB2    1 CB2 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     3HG3    1 CG3 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD4    1 CD4 
CONECT     2HD4    1 CD4 
CONECT     1HD5    1 CD5 
CONECT     2HD5    1 CD5 
CONECT     1HD6    1 CD6 
CONECT     2HD6    1 CD6 
END
HET    UIN             47
HETNAM     UIN 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)
HETNAM   2 UIN CYCLOOCTA[B]PYRAN-2-ONE
FORMUL      UIN    C20 H24 O3

RESIDUE   UIP     63
CONECT      N1     2 HN1  C3  
CONECT      C3     3 N1   N2   C4  
CONECT      N2     3 C3  1HN2 2HN2 
CONECT      C4     3 C3   C9   C5  
CONECT      C9     3 C4   H9   C8  
CONECT      C8     3 C9   H8   C7  
CONECT      C7     3 C8   C6   C10 
CONECT      C6     3 C7   H6   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C10    4 C7   H10  N11  C22 
CONECT      N11    3 C10  C12  C15 
CONECT      C12    4 N11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 N11  C14  H15  C16 
CONECT      C16    4 C15  H16  C17  C22 
CONECT      C17    4 C16  H17  N19  C18 
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 1H23 2H23  C24 
CONECT      C24    3 C23  C32  C25 
CONECT      C32    3 C24  H32  C31 
CONECT      C31    3 C32  H31  C30 
CONECT      C30    3 C31  O29  C26 
CONECT      O29    2 C30  C28 
CONECT      C28    4 O29 1H28 2H28  O27 
CONECT      O27    2 C28  C26 
CONECT      C26    3 C30  O27  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C18    4 C17 1H18 2H18  C42 
CONECT      C42    4 C18 1H42 2H42 3H42 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H25    1 C25 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
END
HET    UIP             63
HETNAM     UIP (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-
HETNAM   2 UIP 1-ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)
HETNAM   3 UIP -BENZAMIDINE
FORMUL      UIP    C26 H30 N4 O3

RESIDUE   UIQ     66
CONECT      N1     2 HN1  C3  
CONECT      C3     3 N1   N2   C4  
CONECT      N2     3 C3  1HN2 2HN2 
CONECT      C4     3 C3   C9   C5  
CONECT      C9     3 C4   H9   C8  
CONECT      C8     3 C9   H8   C7  
CONECT      C7     3 C8   C6   C10 
CONECT      C6     3 C7   H6   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C10    4 C7   H10  N11  C22 
CONECT      N11    3 C10  C12  C15 
CONECT      C12    4 N11 1H12 2H12  C13 
CONECT      C13    4 C12 1H13 2H13  C14 
CONECT      C14    4 C13 1H14 2H14  C15 
CONECT      C15    4 N11  C14  H15  C16 
CONECT      C16    4 C15  H16  C17  C22 
CONECT      C17    4 C16  H17  N19  C18 
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 1H23 2H23  C24 
CONECT      C24    3 C23  C32  C25 
CONECT      C32    3 C24  H32  C31 
CONECT      C31    3 C32  H31  C30 
CONECT      C30    3 C31  O29  C26 
CONECT      O29    2 C30  C28 
CONECT      C28    4 O29 1H28 2H28  O27 
CONECT      O27    2 C28  C26 
CONECT      C26    3 C30  O27  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C18    4 C17  H18  C41  C42 
CONECT      C41    4 C18 1H41 2H41 3H41 
CONECT      C42    4 C18 1H42 2H42 3H42 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H25    1 C25 
CONECT      H18    1 C18 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
END
HET    UIQ             66
HETNAM     UIQ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-
HETNAM   2 UIQ 1-ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-
HETNAM   3 UIQ 4-YL)-BENZAMIDINE
FORMUL      UIQ    C27 H32 N4 O3

RESIDUE   UIR     64
CONECT      N1     3 C3  1HN1 2HN1 
CONECT      C3     3 N1   N2   C4  
CONECT      C4     3 C3   C5   C9  
CONECT      C9     3 C4   C8   H9  
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   C10 
CONECT      C10    4 C7   C22  N11  H10 
CONECT      N11    3 C10  C12  C15 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 N11  C14  C16  H15 
CONECT      C16    4 C15  C22  C17  H16 
CONECT      C18    4 C17  C42  C41  H18 
CONECT      C17    4 C16  C18  N19  H17 
CONECT      C42    4 C18  C41 1H42 2H42 
CONECT      C41    4 C18  C42 1H41 2H41 
CONECT      N19    3 C17  C23  C20 
CONECT      C20    3 N19  C22  O21 
CONECT      O21    1 C20 
CONECT      C22    4 C10  C16  C20  H22 
CONECT      C23    4 N19  C24 1H23 2H23 
CONECT      C24    3 C23  C32  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  O27  C30 
CONECT      O27    2 C26  C28 
CONECT      C28    4 O27  O29 1H28 2H28 
CONECT      O29    2 C28  C30 
CONECT      C30    3 C26  O29  C31 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C24  C31  H32 
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C4   C6   H5  
CONECT      N2     2 C3   HN2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H22    1 C22 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H25    1 C25 
END
HET    UIR             64
HETNAM     UIR (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-
HETNAM   2 UIR CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-
HETNAM   3 UIR 4-YL)-BENZAMIDINE
FORMUL      UIR    C27 H30 N4 O3

RESIDUE   UIZ     70
CONECT      N1     2 HN1  C3  
CONECT      C3     3 N1   N2   C4  
CONECT      N2     3 C3  1HN2 2HN2 
CONECT      C4     3 C3   C9   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   C10 
CONECT      C10    4 C7   H10  N11  C22 
CONECT      C22    4 C10  C20  C16  H22 
CONECT      C20    3 C22  N19  O21 
CONECT      O21    1 C20 
CONECT      N19    3 C20  C17  C23 
CONECT      C23    4 N19 1H23 2H23  C24 
CONECT      C24    3 C23  C32  C25 
CONECT      C32    3 C24  H32  C31 
CONECT      C31    3 C32  H31  C30 
CONECT      C30    3 C31  O29  C26 
CONECT      O29    2 C30  C28 
CONECT      C28    4 O29 1H28 2H28  O27 
CONECT      O27    2 C28  C26 
CONECT      C26    3 C30  O27  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C17    4 N19  C16  H17  C1  
CONECT      C16    4 C22  C17  C15  H16 
CONECT      C15    4 C16  C14  N11  H15 
CONECT      C14    4 C15  C13 1H14 2H14 
CONECT      C13    4 C14  C12 1H13 2H13 
CONECT      C12    4 C13  N11 1H12 2H12 
CONECT      N11    3 C10  C15  C12 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C4   C8   H9  
CONECT      C1     4 C17 1H1  2H1   C2  
CONECT      C2     3 C1   C11  C27 
CONECT      C11    3 C2   H11  C18 
CONECT      C18    3 C11  H18  C19 
CONECT      C19    3 C18  H19  C21 
CONECT      C21    3 C19  H21  C27 
CONECT      C27    3 C2   C21  H27 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H10    1 C10 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H25    1 C25 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H11    1 C11 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H27    1 C27 
END
HET    UIZ             70
HETNAM     UIZ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-
HETNAM   2 UIZ 1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL
HETNAM   3 UIZ -BENZAMIDINE
FORMUL      UIZ    C31 H32 N4 O3

RESIDUE   UKC     40
CONECT      C1     3 C2   N    O   
CONECT      O      2 C1   C   
CONECT      C      4 O   1H   2H   3H   
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   N1   C14 
CONECT      N1     3 C4   C5   C8  
CONECT      C5     3 N1   C6   C7  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     3 C5   N4   H7  
CONECT      N4     2 C7   C8  
CONECT      C8     3 N1   N4   C9  
CONECT      C9     3 C8   C10  C13 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  N2   H12 
CONECT      N2     2 C12  C13 
CONECT      C13    3 C9   N2   N3  
CONECT      N3     3 C13  C14  C15 
CONECT      C14    3 C4   N3   N   
CONECT      N      2 C1   C14 
CONECT      C15    4 N3   C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    UKC             40
HETNAM     UKC 8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-
HETNAM   2 UKC DIBENZO[E,H]AZULENE
FORMUL      UKC    C17 H17 N5 O1

RESIDUE   UKP     91
CONECT      N      3 CA   S   1HN  
CONECT      CA     4 N    CB   C   1HA  
CONECT      CX     3 CE1  NX1  NX2 
CONECT      O      1 C   
CONECT      CB     4 CA   CG1 1HCB 2HCB 
CONECT      CG1    3 CB   CD1  CD2 
CONECT      CD1    3 CG1  CE1 1HD1 
CONECT      CE1    3 CX   CD1  CZ  
CONECT      CZ     3 CE1  CE2 1HZ  
CONECT      CE2    3 CZ   CD2 1HE2 
CONECT      CD2    3 CG1  CE2 1HD2 
CONECT      NX1    3 CX  1HX1 2HX1 
CONECT      NX2    2 CX  1HX2 
CONECT      C      3 CA   O    N1  
CONECT      C6     3 C7   C11  S   
CONECT      C7     3 C6   C8   C12 
CONECT      C8     3 C7   C9  1H8  
CONECT      C9     3 C8   C10  C18 
CONECT      C10    3 C9   C11 1H10 
CONECT      C11    3 C6   C10  C15 
CONECT      C12    4 C7   C13  C14 1H12 
CONECT      C13    4 C12 1H13 2H13 3H13 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C15    4 C11  C16  C17 1H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C15 1H17 2H17 3H17 
CONECT      C18    4 C9   C19  C20 1H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      S      4 N    C6   OS1  OS2 
CONECT      OS1    1 S   
CONECT      OS2    1 S   
CONECT      N1     3 C    C1   C5  
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   N2  1H2  2H2  
CONECT      N2     3 C2   C4   C21 
CONECT      C4     4 N2   C5  1H4  2H4  
CONECT      C5     4 N1   C4  1H5  2H5  
CONECT      C21    3 N2   O1   C22 
CONECT      O1     1 C21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  N24 1H23 2H23 
CONECT      N24    3 C23 1H24 2H24 
CONECT     1H24    1 N24 
CONECT     2H24    1 N24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1HA     1 CA  
CONECT     1HN     1 N   
CONECT     1H8     1 C8  
CONECT     1H10    1 C10 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1HCB    1 CB  
CONECT     2HCB    1 CB  
CONECT     1HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     1HE2    1 CE2 
CONECT     1HZ     1 CZ  
CONECT     1HX1    1 NX1 
CONECT     2HX1    1 NX1 
CONECT     1HX2    1 NX2 
END
HET    UKP             91
HETSYN     UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-
HETSYN   2 UKP PHENYLALANINE]]-PIPERAZINE-N'-BETA-ALANINE
HETNAM     UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-
HETNAM   2 UKP PHENYLALANINYL]]-N'-BETA-ALANINYL-PIPERAZINE
FORMUL      UKP    C32 H48 N6 O4 S1

RESIDUE   ULA    129
CONECT      O4     1 C7  
CONECT      C7     3 O4   C6   C8  
CONECT      C6     4 C7   C5  1H6  2H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   O3   C2   H3  
CONECT      O3     2 C3   HO3 
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     3 C2   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C24 
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C36  C10  H9  
CONECT      C36    4 C9  1H36 2H36 3H36 
CONECT      C10    3 C9   C11  N1  
CONECT      C11    3 C10  O5   H11 
CONECT      O5     2 C11  C12 
CONECT      N1     2 C10  C12 
CONECT      C12    3 O5   N1   C13 
CONECT      C13    3 C12  C14  N2  
CONECT      C14    3 C13  O6   H14 
CONECT      O6     2 C14  C15 
CONECT      N2     2 C13  C15 
CONECT      C15    3 O6   N2   C16 
CONECT      C16    3 C15  N3   C17 
CONECT      N3     2 C16  C18 
CONECT      C17    3 C16  O7   H17 
CONECT      O7     2 C17  C18 
CONECT      C18    3 N3   O7   C19 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21  H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  O8   C23  H22 
CONECT      O8     2 C22  C46 
CONECT      C46    4 O8  1H46 2H46 3H46 
CONECT      C23    4 C22  C37  C24  H23 
CONECT      C37    4 C23 1H37 2H37 3H37 
CONECT      C24    4 O2   C23  C25  H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  O9   C27  H26 
CONECT      O9     2 C26  C45 
CONECT      C45    4 O9  1H45 2H45 3H45 
CONECT      C27    4 C26  C38  C28  H27 
CONECT      C38    4 C27 1H38 2H38 3H38 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    3 C29  O10  C31 
CONECT      O10    1 C30 
CONECT      C31    4 C30  C39  C32  H31 
CONECT      C39    4 C31 1H39 2H39 3H39 
CONECT      C32    4 C31  C33  O11  H32 
CONECT      C33    4 C32  C34  C40  H33 
CONECT      C40    4 C33 1H40 2H40 3H40 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C34  N4   H35 
CONECT      N4     3 C35  C42  C41 
CONECT      C42    4 N4  1H42 2H42 3H42 
CONECT      C41    4 N4   O12 1H41 2H41 
CONECT      O12    2 C41 1HO2 
CONECT      O11    2 C32  C43 
CONECT      C43    3 O11  O13  C44 
CONECT      O13    1 C43 
CONECT      C44    4 C43 1H44 2H44 3H44 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H9     1 C9  
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT      HO3    1 O3  
CONECT     1HO2    1 O12 
END
HET    ULA            129
HETNAM     ULA ULAPUALIDE A
FORMUL      ULA    C46 H66 N4 O13

RESIDUE   UM3     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   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* 1H2* 2H2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O3*    2 C3*  P   
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      P      4 O3*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO5    1 O5* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    UM3             33
HETNAM     UM3 2'-DEOXYURIDINE 3'-MONOPHOSPHATE
FORMUL      UM3    C9 H13 N2 O8 P1

RESIDUE   UMA     85
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O1' 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O1'    2 PB   C1' 
CONECT      C1'    4 O1'  C2'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  N2'  H2' 
CONECT      N2'    3 C2'  C7'  HN2 
CONECT      C7'    3 N2'  O7'  C8' 
CONECT      O7'    1 C7' 
CONECT      C8'    4 C7' 1H8' 2H8' 3H8' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3'  C18 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      O4'    2 C4'  HO4 
CONECT      C5'    4 C4'  O5'  C6'  H5' 
CONECT      O5'    2 C1'  C5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O6'    2 C6'  HO6 
CONECT      C18    4 O3'  C19  C20  H18 
CONECT      C19    3 C18  N4   O18 
CONECT      O18    1 C19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      N4     3 C19  C21  HN4 
CONECT      C21    4 N4   C22  C23  H21 
CONECT      C22    3 C21  O19  O20 
CONECT      O19    1 C22 
CONECT      O20    2 C22  HO2 
CONECT      C23    4 C21 1H23 2H23 3H23 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      HN2    1 N2' 
CONECT     1H8'    1 C8' 
CONECT     2H8'    1 C8' 
CONECT     3H8'    1 C8' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      HO4    1 O4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      HO6    1 O6' 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HN4    1 N4  
CONECT      H21    1 C21 
xxCONECT      HO2    1 O20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    UMA             85
HETNAM     UMA URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE
FORMUL      UMA    C23 H36 N4 O20 P2

RESIDUE   UMF     33
CONECT      N1     3 C2   C6   C1* 
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      O5*    2 C5*  H5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  C2*  H3* 
CONECT      O3*    2 C3*  P   
CONECT      C2*    4 C3*  F2*  C1*  H2* 
CONECT      F2*    1 C2* 
CONECT      C1*    4 N1   O4*  C2*  H1* 
CONECT      O3P    2 P    H3P 
CONECT      P      4 O3*  O3P  O1P  O2P 
CONECT      O1P    2 P    H1P 
CONECT      O2P    1 P   
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H5*    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
xxCONECT      H1P    1 O1P 
xxCONECT      H3P    1 O3P 
END
HET    UMF             33
HETSYN     UMF 1-(2-DEOXY-2-FLUORO-3-O-PHOSPHONO-BETA-L-
HETSYN   2 UMF RIBOFURANOSYL)PYRIMIDINE-2,4(1H,3H)-DIONE
HETNAM     UMF 2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE
FORMUL      UMF    C9 H12 N2 O8 F1 P1

RESIDUE   UMG    102
CONECT      O1     2 C6   C9  
CONECT      C2     3 C3   C1   H2  
CONECT      O2     1 C9  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   O3  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 O1   C5   C1  
CONECT      C7     3 C8   C9   H7  
CONECT      C8     3 C7   C1   C10 
CONECT      C1     3 C2   C6   C8  
CONECT      C9     3 O1   O2   C7  
CONECT      C10    4 C8  1H10 2H10 3H10 
CONECT      O3     2 C4   C11 
CONECT      C11    4 O3   C12  O4   H11 
CONECT      C12    4 C11  C13  N1   H12 
CONECT      C13    4 C12  C14  O8   H13 
CONECT      C14    4 C13  C15  O7   H14 
CONECT      C15    4 C14  O4   C16  H15 
CONECT      O4     2 C11  C15 
CONECT      N1     3 C12  C17  HN1 
CONECT      C16    4 C15  O5  1H16 2H16 
CONECT      O5     2 C16  HO5 
CONECT      C17    3 N1   O6   C18 
CONECT      O6     1 C17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O7     2 C14  C19 
CONECT      O8     2 C13  HO8 
CONECT      C19    4 O7   C20  O9   H19 
CONECT      C20    4 C19  C21  N2   H20 
CONECT      C21    4 C20  C22  O13  H21 
CONECT      C22    4 C21  C23  O10  H22 
CONECT      C23    4 C22  O9   C24  H23 
CONECT      O9     2 C19  C23 
CONECT      N2     3 C20  C25  HN2 
CONECT      O10    2 C22  C27 
CONECT      C24    4 C23  O11 1H24 2H24 
CONECT      O11    2 C24  HOB 
CONECT      C25    3 N2   O12  C26 
CONECT      O12    1 C25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      O13    2 C21  HOD 
CONECT      C27    4 O10  C28  O14  H27 
CONECT      C28    4 C27  C29  N3   H28 
CONECT      C29    4 C28  C30  O17  H29 
CONECT      C30    4 C29  C31  O15  H30 
CONECT      C31    4 C30  O14  C32  H31 
CONECT      O14    2 C27  C31 
CONECT      N3     3 C28  C33  HN3 
CONECT      O15    2 C30  HOF 
CONECT      C32    4 C31  O16 1H32 2H32 
CONECT      O16    2 C32  HOG 
CONECT      O17    2 C29  HOH 
CONECT      C33    3 N3   O18  C34 
CONECT      O18    1 C33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      HO5    1 O5  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HO8    1 O8  
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      HN2    1 N2  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HOB    1 O11 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      HOD    1 O13 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      HN3    1 N3  
CONECT      HOF    1 O15 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      HOG    1 O16 
CONECT      HOH    1 O17 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    UMG            102
HETSYN     UMG METHYLUMBELLIFERYL CHITOTRIOSE
HETNAM     UMG METHYL-UMBELLIFERTL-N-ACETYL-CHITOTRIOSE
FORMUL      UMG    C34 H47 N3 O18

RESIDUE   UMP     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   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* 1H2* 2H2* 
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* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    UMP             33
HETSYN     UMP DUMP
HETNAM     UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
FORMUL      UMP    C9 H13 N2 O8 P1

RESIDUE   UMQ     78
CONECT      C2     4 O2   C1   C3  1H2  
CONECT      C4     4 C5   O4   C3  1H4  
CONECT      C5     4 C4   C6   O5  1H5  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O2     2 C2  1HO2 
CONECT      O4     2 C4  1HO4 
CONECT      C1     4 C2   O1   O5  1H1  
CONECT      C3     4 C2   C4   O3  1H3  
CONECT      O1     2 C1   C4' 
CONECT      O3     2 C3  1HO3 
CONECT      O5     2 C5   C1  
CONECT      O6     2 C6  1HO6 
CONECT      C1'    4 C2'  O1'  O5' 1H1' 
CONECT      C2'    4 C1'  C3'  O2' 1H2' 
CONECT      C3'    4 C2'  C4'  O3' 1H3' 
CONECT      C4'    4 O1   C3'  C5' 1H4' 
CONECT      C5'    4 C4'  C6'  O5' 1H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O1'    2 C1'  CA  
CONECT      O3'    2 C3' 'HO3 
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    2 C6' 'HO6 
CONECT      O2'    2 C2' 'HO2 
CONECT      CA     4 O1'  CB  1HA  2HA  
CONECT      CB     4 CA   CC  1HB  2HB  
CONECT      CC     4 CB   CD  1HC  2HC  
CONECT      CD     4 CC   CF  1HD  2HD  
CONECT      CF     4 CD   CG  1HF  2HF  
CONECT      CG     4 CF   CH  1HG  2HG  
CONECT      CH     4 CG   CI  1HH  2HH  
CONECT      CI     4 CH   CJ  1HI  2HI  
CONECT      CJ     4 CI   CK  1HJ  2HJ  
CONECT      CK     4 CJ   CL  1HK  2HK  
CONECT      CL     4 CK  1HL  2HL  3HL  
CONECT     1HO6    1 O6  
CONECT     1HO4    1 O4  
CONECT     1HO3    1 O3  
CONECT     1HO2    1 O2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H1     1 C1  
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     'HO6    1 O6' 
CONECT     'HO3    1 O3' 
CONECT     'HO2    1 O2' 
CONECT     1H3'    1 C3' 
CONECT     1H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     1H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HC     1 CC  
CONECT     2HC     1 CC  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HF     1 CF  
CONECT     2HF     1 CF  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT     1HI     1 CI  
CONECT     2HI     1 CI  
CONECT     1HJ     1 CJ  
CONECT     2HJ     1 CJ  
CONECT     1HK     1 CK  
CONECT     2HK     1 CK  
CONECT     1HL     1 CL  
CONECT     2HL     1 CL  
CONECT     3HL     1 CL  
END
HET    UMQ             78
HETSYN     UMQ UNDECYL-BETA-D-MALTOPYRANOSIDE
HETNAM     UMQ UNDECYL-MALTOSIDE
FORMUL      UMQ    C23 H44 O11

RESIDUE   UMS     37
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5' 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  H5'  C4' 2H5' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H3T 
CONECT      C2'    4 C3'  C1'  H2' SE2' 
CONECT     SE2'    2 C2'  CA' 
CONECT      C1'    4 O4'  C2'  H1'  N1  
CONECT      CA'    4SE2'  HA' 2HA' 3HA' 
CONECT      N1     3 C1'  C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   H3   C4  
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 N1   C5   H6  
CONECT      H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H2'    1 C2' 
CONECT      HA'    1 CA' 
CONECT      H3'    1 C3' 
xxCONECT     2HOP    1 O2P 
CONECT     2H5'    1 C5' 
CONECT      H3T    1 O3' 
CONECT     2HA'    1 CA' 
CONECT     3HA'    1 CA' 
xxCONECT     3HOP    1 O3P 
END
HET    UMS             37
HETNAM     UMS 2'-METHYLSELENYL-2'-DEOXYURIDINE-5'-PHOSPHATE
FORMUL      UMS    C10 H15 N2 O8 P1 SE1

RESIDUE   UN1     22
CONECT      C1'    3 O2'  O1'  C1  
CONECT      O1'    1 C1' 
CONECT      O2'    2 C1'  H2' 
CONECT      O58    1 C3  
CONECT      C1     4 C1' 1H1C 2H1C  C6  
CONECT      C3     3 O58  C4   O5' 
CONECT      C4     4 C3   C5   H4   N4  
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C1   C5  1H6C 2H6C 
CONECT      N4     3 C4  1H4N 2H4N 
CONECT      O5'    2 C3   H5' 
CONECT     1H4N    1 N4  
CONECT     2H4N    1 N4  
CONECT      H4     1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT      H2'    1 O2' 
CONECT      H5'    1 O5' 
END
HET    UN1             22
HETNAM     UN1 2-AMINOHEXANEDIOIC ACID
FORMUL      UN1    C6 H11 N1 O4

RESIDUE   UN2     18
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   OD1 1HGC  OD2 
CONECT      OD1    2 CG   HD1 
CONECT      OD2    2 CG   HDT 
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT      HD1    1 OD1 
xxCONECT      HXT    1 OXT 
CONECT      HDT    1 OD2 
END
HET    UN2             18
HETNAM     UN2 2-AMINO-4,4-DIHYDROXYBUTANOIC ACID
FORMUL      UN2    C4 H9 N1 O4

RESIDUE   UN3     28
CONECT      O3     2 HO3  S1  
CONECT      S1     4 O3   O1   O2   N3  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N3     3 S1   HN3  C5  
CONECT      C5     3 N3   C6   N2  
CONECT      N2     3 C5   N1   C4  
CONECT      C4     4 N2  1H4  2H4  3H4  
CONECT      N1     2 N2   C3  
CONECT      C6     3 C5   H6   C3  
CONECT      C3     3 N1   C6   C2  
CONECT      C2     3 C3   C1   C7  
CONECT      C7     3 C2   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C1   H10 
CONECT      C1     3 C2   C10  H1  
CONECT      HO3    1 O3  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H1     1 C1  
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
END
HET    UN3             28
HETSYN     UN3 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID
HETNAM     UN3 (2-METHYL-5-PHENYL-2H-PYRAZOL-3-YL)-SULFAMIC ACID
FORMUL      UN3    C10 H11 N3 O3 S1

RESIDUE   UN4     30
CONECT      C2     3 N3   N2   N1  
CONECT      C4     3 C5   N9   N3  
CONECT      C5     3 C4   C6   N7  
CONECT      C4*    4 C2*  C60  N15  H4* 
CONECT      C3*    4 C2*  C14 1H3* 2H3* 
CONECT      C2*    4 C4*  C3* 1H2* 2H2* 
CONECT      N9     3 C4   C8   H9  
CONECT      N3     2 C2   C4  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   O6  
CONECT      O6     2 C6   C60 
CONECT      C60    4 C4*  O6  1H60 2H60 
CONECT      C14    3 C3*  O14  N15 
CONECT      N7     2 C5   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      O14    1 C14 
CONECT      N15    3 C4*  C14  H15 
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H9     1 N9  
CONECT      H4*    1 C4* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT     1H60    1 C60 
CONECT     2H60    1 C60 
CONECT      H15    1 N15 
CONECT     1H3*    1 C3* 
CONECT     2H3*    1 C3* 
CONECT      H8     1 C8  
END
HET    UN4             30
HETNAM     UN4 5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE
FORMUL      UN4    C10 H12 N6 O2

RESIDUE   UN5     58
CONECT      O8     1 C9  
CONECT      C9     3 O8   N4   C8  
CONECT      N4     3 C9   C20  HN4 
CONECT      C20    4 N4  1H20 2H20 3H20 
CONECT      C8     4 C9   C7   N2   H8  
CONECT      N2     3 C8   C11  C10 
CONECT      C11    4 N2   C6  1H11 2H11 
CONECT      C6     3 C11  C3   C2  
CONECT      C2     3 C6   C5   H2  
CONECT      C5     3 C2   N1   C4  
CONECT      N1     3 C5   S1   HN1 
CONECT      S1     4 N1   O3   O2   O1  
CONECT      O3     2 S1   HO3 
CONECT      O2     1 S1  
CONECT      O1     1 S1  
CONECT      C4     3 C5   C1   H4  
CONECT      C3     3 C6   C7   C1  
CONECT      C7     4 C8   C3  1H7  2H7  
CONECT      C1     3 C4   C3   H1  
CONECT      C10    3 N2   O4   C12 
CONECT      O4     1 C10 
CONECT      C12    4 C10  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    3 C13  C16  C17 
CONECT      C16    3 C14  C19  H16 
CONECT      C19    3 C16  C15  H19 
CONECT      C15    3 C19  C18  H15 
CONECT      C18    3 C15  N3   C17 
CONECT      C17    3 C14  C18  H17 
CONECT      N3     3 C18  S2   HN3 
CONECT      S2     4 N3   O5   O6   O7  
CONECT      O5     2 S2   HO5 
CONECT      O6     1 S2  
CONECT      O7     1 S2  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HN4    1 N4  
CONECT      H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT      H15    1 C15 
CONECT      HN3    1 N3  
CONECT      HO5    1 O5  
CONECT      H17    1 C17 
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      HO3    1 O3  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
END
HET    UN5             58
HETNAM     UN5 {3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-
HETNAM   2 UN5 PROPIONYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-
HETNAM   3 UN5 SULFAMIC ACID
FORMUL      UN5    C20 H24 N4 O8 S2

RESIDUE   UN6     47
CONECT      O7     2 S1   HO7 
CONECT      S1     4 O7   N1   O5   O6  
CONECT      O5     1 S1  
CONECT      O6     1 S1  
CONECT      N1     3 S1   C5   HN1 
CONECT      C5     3 N1   C2   C4  
CONECT      C4     3 C5   C1   H4  
CONECT      C1     3 C4   C3   H1  
CONECT      C2     3 C5   C6   H2  
CONECT      C6     3 C2   C7   C3  
CONECT      C3     3 C1   C6   H3  
CONECT      C7     4 C6   N2  1H7  2H7  
CONECT      N2     3 C7   C8   HN2 
CONECT      C8     3 N2   C9   O1  
CONECT      O1     1 C8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C14  C13 
CONECT      C14    3 C11  C15  H14 
CONECT      C15    3 C14  N3   C12 
CONECT      N3     3 C15  S2   HN3 
CONECT      S2     4 N3   O4   O3   O2  
CONECT      O4     2 S2   HO4 
CONECT      O3     1 S2  
CONECT      O2     1 S2  
CONECT      C12    3 C15  C16  H12 
CONECT      C16    3 C12  C13  H16 
CONECT      C13    3 C11  C16  H13 
CONECT      HO4    1 O4  
CONECT      HN3    1 N3  
CONECT      H14    1 C14 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HN2    1 N2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H2     1 C2  
CONECT      HN1    1 N1  
CONECT      HO7    1 O7  
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H3     1 C3  
CONECT      H13    1 C13 
CONECT      H16    1 C16 
CONECT      H12    1 C12 
END
HET    UN6             47
HETNAM     UN6 (3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-
HETNAM   2 UN6 PHENYL)-SULFAMIC ACID
FORMUL      UN6    C16 H19 N3 O7 S2

RESIDUE   UN7     55
CONECT      O53    2 S33  H53 
CONECT      S33    4 O53  N9   O51  O52 
CONECT      O51    1 S33 
CONECT      O52    1 S33 
CONECT      N9     3 S33  C5   HN9 
CONECT      C5     3 N9   C2   C4  
CONECT      C4     3 C5   C1   H4  
CONECT      C2     3 C5   C6   H2  
CONECT      C6     3 C2   C3   C19 
CONECT      C3     3 C6   C7   C1  
CONECT      C7     4 C3   C13 1H7  2H7  
CONECT      C1     3 C4   C3   H1  
CONECT      C19    4 C6   N15 1H19 2H19 
CONECT      N15    3 C19  C13  C20 
CONECT      C13    4 C7   N15  C16  H13 
CONECT      C16    3 C13  N27  O26 
CONECT      N27    3 C16  C28  H27 
CONECT      C28    4 N27 1H28 2H28 3H28 
CONECT      O26    1 C16 
CONECT      C20    3 N15  O21  C22 
CONECT      O21    1 C20 
CONECT      C22    4 C20  C25 1H22 2H22 
CONECT      C25    4 C22  C35 1H25 2H25 
CONECT      C35    3 C25  C39  C40 
CONECT      C39    3 C35  C42  H39 
CONECT      C42    3 C39  C38  C46 
CONECT      C46    3 C42  O49  O48 
CONECT      O49    2 C46  H49 
CONECT      O48    1 C46 
CONECT      C38    3 C42  C41  H38 
CONECT      C41    3 C38  C40  H41 
CONECT      C40    3 C35  C41  H40 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT      H27    1 N27 
CONECT      H13    1 C13 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H39    1 C39 
CONECT      H38    1 C38 
CONECT      H41    1 C41 
CONECT      H40    1 C40 
xxCONECT      H49    1 O49 
CONECT      H2     1 C2  
CONECT      HN9    1 N9  
CONECT      H53    1 O53 
CONECT      H4     1 C4  
CONECT      H1     1 C1  
END
HET    UN7             55
HETNAM     UN7 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-
HETNAM   2 UN7 1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID
FORMUL      UN7    C21 H23 N3 O7 S1

RESIDUE   UN8     68
CONECT      O2     1 S1  
CONECT      S1     4 O2   N4   O1   C1  
CONECT      O1     1 S1  
CONECT      C1     3 S1   C2   N7  
CONECT      C2     3 C1   H2   N5  
CONECT      N5     3 C2   C3   C4  
CONECT      C4     4 N5  1H4  2H4  3H4  
CONECT      C3     3 N5   H3   N7  
CONECT      N7     2 C1   C3  
CONECT      N4     3 S1   C8   HN4 
CONECT      C8     3 N4   C9   C7  
CONECT      C9     3 C8   C30  H9  
CONECT      C30    3 C9   C5   H30 
CONECT      C7     3 C8   H7   C6  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C30  C6   C16 
CONECT      C16    4 C5   C14 1H16 2H16 
CONECT      C14    3 C16  N15  N13 
CONECT      N15    3 C14 HN15  C55 
CONECT      C55    3 N15  C54  C56 
CONECT      C56    3 C55  O57  N51 
CONECT      O57    1 C56 
CONECT      C54    3 C55  N13  N53 
CONECT      N13    2 C14  C54 
CONECT      N53    3 C54  C52  C59 
CONECT      C59    4 N53 1H59 2H59  C10 
CONECT      C10    4 C59 1H10 2H10  C11 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C52    3 N53  N51  O58 
CONECT      O58    1 C52 
CONECT      N51    3 C56  C52  C17 
CONECT      C17    4 N51 1H17 2H17  C18 
CONECT      C18    3 C17  C23  C19 
CONECT      C19    3 C18  C20  F24 
CONECT      F24    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  H23 
CONECT     HN15    1 N15 
CONECT     1H59    1 C59 
CONECT     2H59    1 C59 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H30    1 C30 
CONECT      H9     1 C9  
CONECT      HN4    1 N4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
END
HET    UN8             68
HETNAM     UN8 N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-
HETNAM   2 UN8 TETRAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-
HETNAM   3 UN8 IMIDAZOLE-4-SULFONAMIDE
FORMUL      UN8    C27 H28 N7 O4 F1 S1

RESIDUE   UN9     28
CONECT      O18    1 C16 
CONECT      C16    3 O18  O17  C15 
CONECT      O17    2 C16 HO17 
CONECT      C15    4 C16  N14 1H15 2H15 
CONECT      N14    3 C15  C12 HN14 
CONECT      C12    3 N14  C9   O13 
CONECT      O13    1 C12 
CONECT      C9     3 C12  C10  N8  
CONECT      N8     2 C9   C7  
CONECT      C7     3 N8   C2  CL1  
CONECT     CL1     1 C7  
CONECT      C2     3 C7   C1   C3  
CONECT      C10    3 C9   C3   O19 
CONECT      O19    2 C10 HO19 
CONECT      C3     3 C2   C10  C4  
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     HO17    1 O17 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     HN14    1 N14 
CONECT     HO19    1 O19 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
END
HET    UN9             28
HETNAM     UN9 N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
FORMUL      UN9    C12 H9 N2 O4 CL1

RESIDUE   UNA     34
CONECT      C11    4 C10 3H11 2H11 1H11 
CONECT      C10    4 C11  C9  2H10 1H10 
CONECT      C9     4 C10  C8  2H9  1H9  
CONECT      C8     4 C9   C7  2H8  1H8  
CONECT      C7     4 C8   C6  2H7  1H7  
CONECT      C6     4 C7   C5  2H6  1H6  
CONECT      C5     4 C6   C4  2H5  1H5  
CONECT      C4     4 C5   C3  2H4  1H4  
CONECT      C3     4 C4   C2  2H3  1H3  
CONECT      C2     4 C3   C1  2H2  1H2  
CONECT      C1     3 C2   O1   H1  
CONECT      O1     1 C1  
CONECT     3H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H10    1 C10 
CONECT     1H10    1 C10 
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT     2H7     1 C7  
CONECT     1H7     1 C7  
CONECT     2H6     1 C6  
CONECT     1H6     1 C6  
CONECT     2H5     1 C5  
CONECT     1H5     1 C5  
CONECT     2H4     1 C4  
CONECT     1H4     1 C4  
CONECT     2H3     1 C3  
CONECT     1H3     1 C3  
CONECT     2H2     1 C2  
CONECT     1H2     1 C2  
CONECT      H1     1 C1  
END
HET    UNA             34
HETNAM     UNA UNDECANAL
FORMUL      UNA    C11 H22 O1

RESIDUE   UNB     62
CONECT      C1     3 C4   C2   C3  
CONECT      C2     3 C1   S5   C6  
CONECT      C3     3 C1   C7   C8  
CONECT      C4     3 C1   C9   H4  
CONECT      S5     4 C2   N10  O11  O12 
CONECT      C6     3 C2   C13  H6  
CONECT      C7     3 C3   C13  H7  
CONECT      C8     3 C3   C14  H8  
CONECT      C9     3 C4   C14  H9  
CONECT      N10    3 S5   C15  H10 
CONECT      O11    1 S5  
CONECT      O12    1 S5  
CONECT      C13    3 C6   C7   H13 
CONECT      C14    3 C8   C9   H14 
CONECT      C15    3 N10  C17  C16 
CONECT      C16    3 C15  O19  C18 
CONECT      C17    3 C15  C20  H17 
CONECT      C18    3 C16  C21  C22 
CONECT      O19    2 C16  H19 
CONECT      C20    3 C17  C21  H20 
CONECT      C21    3 C18  C20  C23 
CONECT      C22    4 C18  C24 1H22 2H22 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      C24    3 C22  O26  N25 
CONECT      N25    3 C24  C27  H25 
CONECT      O26    1 C24 
CONECT      C27    4 N25  C28 1H27 2H27 
CONECT      C28    3 C27  C30  C29 
CONECT      C29    3 C28  C31  H29 
CONECT      C30    3 C28  C32  H30 
CONECT      C31    3 C29  C33  H31 
CONECT      C32    3 C30  C33  H32 
CONECT      C33    3 C31  C32  C34 
CONECT      C34    3 C33  N35  N36 
CONECT      N35    3 C34 1H35 2H35 
CONECT      N36    2 C34  H36 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H20    1 C20 
CONECT      H17    1 C17 
CONECT      H10    1 N10 
CONECT      H6     1 C6  
CONECT      H13    1 C13 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      H14    1 C14 
CONECT      H9     1 C9  
CONECT      H4     1 C4  
CONECT      H19    1 O19 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H25    1 N25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H29    1 C29 
CONECT     1H35    1 N35 
CONECT     2H35    1 N35 
CONECT      H36    1 N36 
END
HET    UNB             62
HETNAM     UNB N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-
HETNAM   2 UNB (NAPHTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE
FORMUL      UNB    C27 H26 N4 O4 S1

RESIDUE   UNC     16
CONECT      OD2    1 N4  
CONECT      N4     3 OD2  C4   OD1 
CONECT      OD1    1 N4  
CONECT      C4     3 N4   C5   N3  
CONECT      N3     3 C4   HN3  C2  
CONECT      C2     3 N3   O2   N1  
CONECT      O2     1 C2  
CONECT      C5     3 C4   N5   C6  
CONECT      N5     3 C5  1HN5 2HN5 
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      N1     3 C2   C6   HN1 
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      HN3    1 N3  
CONECT      HN1    1 N1  
END
HET    UNC             16
HETSYN     UNC 5-AMINO 6-NITRO URACIL
HETNAM     UNC 5-AMINO-6-NITROPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      UNC    C4 H4 N4 O4

RESIDUE   UND     35
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    UND             35
HETSYN     UND LIPID FRAGMENT
HETNAM     UND UNDECANE
FORMUL      UND    C11 H24

RESIDUE   UNG     40
CONECT      C1     4 C2   O1   O5   H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     3 C3   C5  1H4C 
CONECT      C5     3 C4   C6   O5  
CONECT      C6     3 C5   O6   OAN 
CONECT      O1     2 C1   C4' 
CONECT      O2     2 C2   HA  
CONECT      O3     2 C3   HB  
CONECT      O5     2 C1   C5  
CONECT      O6     1 C6  
CONECT      C1'    4 C2'  O1'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      C4'    4 O1   C3'  C5'  H4' 
CONECT      C5'    4 C4'  C6'  O5'  H5' 
CONECT      C6'    3 C5'  O6'  OAC 
CONECT      O1'    2 C1'  HC  
CONECT      O2'    2 C2'  HD  
CONECT      O3'    2 C3'  HE  
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    1 C6' 
CONECT      OAC    2 C6'  HAC 
CONECT      OAN    2 C6   HAN 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      HA     1 O2  
CONECT     1H4C    1 C4  
CONECT      HB     1 O3  
xxCONECT      HAN    1 OAN 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      HC     1 O1' 
CONECT      H3'    1 C3' 
CONECT      HD     1 O2' 
CONECT      HE     1 O3' 
CONECT      H5'    1 C5' 
xxCONECT      HAC    1 OAC 
END
HET    UNG             40
HETSYN     UNG 4,5-UNSATURATED DIGALACTURONIC ACID
HETNAM     UNG 4-O-(4-DEOXY-BETA-L-THREO-HEX-4-ENOPYRANURONOSYL)-
HETNAM   2 UNG ALPHA-D-GALACTOPYRANURONIC ACID
FORMUL      UNG    C12 H16 O12

RESIDUE   UNH    103
CONECT      C1     3 N8   O2   O3  
CONECT      O2     1 C1  
CONECT      O3     2 C1   C4  
CONECT      C4     4 O3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C7   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      N8     3 C1   C9   HN8 
CONECT      C9     4 N8   C16  C10  H9  
CONECT      C10    4 C9   C11  C15  H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C10  C14 1H15 2H15 
CONECT      C16    3 C9   N18  O17 
CONECT      O17    1 C16 
CONECT      N18    3 C16  C19  H18 
CONECT      C19    4 N18  C24  C20  H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22  C23  H21 
CONECT      C22    4 C21 1H22 2H22 3H22 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      C24    3 C19  N26  O25 
CONECT      O25    1 C24 
CONECT      N26    3 C24  C27  H26 
CONECT      C27    4 N26  C28  C32  H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      O31    1 C32 
CONECT      C32    3 C27  O31  C38 
CONECT      O33    1 C38 
CONECT      N34    3 C38  C35  H34 
CONECT      C35    4 N34  C36 1H35 2H35 
CONECT      C36    3 C35  O37  N39 
CONECT      O37    1 C36 
CONECT      C38    3 C32  O33  N34 
CONECT      N39    3 C36  C40  H39 
CONECT      C40    4 N39  C47  C41  H40 
CONECT      C41    3 C40  C46  C42 
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 C41  C45  H46 
CONECT      C47    3 C40  N49  O48 
CONECT      O48    1 C47 
CONECT      N49    3 C47 1H49 2H49 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H27    1 C27 
CONECT      H26    1 N26 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      H18    1 N18 
CONECT      H9     1 C9  
CONECT      HN8    1 N8  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H34    1 N34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H39    1 N39 
CONECT      H40    1 C40 
CONECT     1H49    1 N49 
CONECT     2H49    1 N49 
CONECT      H46    1 C46 
CONECT      H45    1 C45 
CONECT      H44    1 C44 
CONECT      H43    1 C43 
CONECT      H42    1 C42 
END
HET    UNH            103
HETNAM     UNH ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-
HETNAM   2 UNH AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-
HETNAM   3 UNH CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER
FORMUL      UNH    C35 H54 N6 O8

RESIDUE   UNI     64
CONECT      CA     3 CA2  CA6  CG1 
CONECT      CA2    3 CA   OA2  OA3 
CONECT      OA2    1 CA2 
CONECT      OA3    2 CA2  CA4 
CONECT      CA4    3 OA3  CA5  CD1 
CONECT      CA5    3 CA4  CA6  CD6 
CONECT      CA6    3 CA   CA5  OA6 
CONECT      OA6    2 CA6  HO6 
CONECT      CB1    3 CB2  CB6  CG1 
CONECT      CB2    3 CB1  CB3  HB2 
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB4    3 CB3  CB5  HB4 
CONECT      CB5    3 CB4  CB6  N   
CONECT      CB6    3 CB1  CB5  HB6 
CONECT      CG1    4 CA   CB1  CG2  HG1 
CONECT      CG2    4 CG1  CG3  CG4  HG2 
CONECT      CG3    4 CG2  CG4 1HG3 2HG3 
CONECT      CG4    4 CG2  CG3 1HG4 2HG4 
CONECT      CD1    4 CA4  CD2 1HD1 2HD1 
CONECT      CD2    4 CD1  CD3 1HD2 2HD2 
CONECT      CD3    4 CD2  CD4 1HD3 2HD3 
CONECT      CD4    4 CD3  CD5 1HD4 2HD4 
CONECT      CD5    4 CD4  CD6 1HD5 2HD5 
CONECT      CD6    4 CA5  CD5 1HD6 2HD6 
CONECT      N      3 CB5  S    HN  
CONECT      S      4 N    CZ1  O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      CZ1    3 S    CZ2  CZ6 
CONECT      CZ2    3 CZ1  CZ3  HZ2 
CONECT      CZ3    3 CZ2  CZ4  HZ3 
CONECT      CZ4    3 CZ3  CZ5  CZ7 
CONECT      CZ5    3 CZ4  CZ6  HZ5 
CONECT      CZ6    3 CZ1  CZ5  HZ6 
CONECT      CZ7    2 CZ4  NZ7 
CONECT      NZ7    1 CZ7 
CONECT      HO6    1 OA6 
CONECT      HB2    1 CB2 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB6    1 CB6 
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG2 
CONECT     1HG3    1 CG3 
CONECT     2HG3    1 CG3 
CONECT     1HG4    1 CG4 
CONECT     2HG4    1 CG4 
CONECT     1HD1    1 CD1 
CONECT     2HD1    1 CD1 
CONECT     1HD2    1 CD2 
CONECT     2HD2    1 CD2 
CONECT     1HD3    1 CD3 
CONECT     2HD3    1 CD3 
CONECT     1HD4    1 CD4 
CONECT     2HD4    1 CD4 
CONECT     1HD5    1 CD5 
CONECT     2HD5    1 CD5 
CONECT     1HD6    1 CD6 
CONECT     2HD6    1 CD6 
CONECT      HN     1 N   
CONECT      HZ2    1 CZ2 
CONECT      HZ3    1 CZ3 
CONECT      HZ5    1 CZ5 
CONECT      HZ6    1 CZ6 
END
HET    UNI             64
HETNAM     UNI 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-
HETNAM   2 UNI HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL
HETNAM   3 UNI BENZENSULFONAMIDE
FORMUL      UNI    C28 H28 N2 O5 S1

RESIDUE   UNK     16
CONECT      N      3 CA   HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     4 CB  1HG  2HG  3HG  
CONECT      OXT    2 C    HXT 
CONECT      HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     3HG     1 CG  
xxCONECT      HXT    1 OXT 
END
HET    UNK             16
HETNAM     UNK UNKNOWN
FORMUL      UNK    C4 H9 N1 O2

RESIDUE   UNN     47
CONECT      C1     3 C2   C10  H1  
CONECT      C2     3 C1   C3   F28 
CONECT      C3     3 C2   C4   F29 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   N6   C10 
CONECT      N6     2 C5   C7  
CONECT      C7     3 N6   N8   H7  
CONECT      N8     2 C7   C9  
CONECT      C9     3 N8   C10  N11 
CONECT      C10    3 C1   C5   C9  
CONECT      N11    3 C9   C12  HN  
CONECT      C12    4 N11  C14  C31  H12 
CONECT      C13    3 C14  C15  C19 
CONECT      C14    4 C12  C13  C20  H14 
CONECT      C15    3 C13  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C16  C18  H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C13  C18  H19 
CONECT      C20    3 C14  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      F28    1 C2  
CONECT      F29    1 C3  
CONECT      C31    4 C12 1H31 2H31 3H31 
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H7     1 C7  
CONECT      HN     1 N11 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
END
HET    UNN             47
HETNAM     UNN (6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-
HETNAM   2 UNN ETHYL)-AMINE
FORMUL      UNN    C23 H19 N3 F2

RESIDUE   UNX      1
CONECT      UNK    0
END
HET    UNX              1
HETNAM     UNX UNKNOWN ATOM OR ION
FORMUL      UNX    X1

RESIDUE   UP1     59
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*  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* 1H5* 2H5* 
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    2 PB   H1B 
CONECT      O2B    1 PB  
CONECT      O3B    2 PB   C1  
CONECT      C1     4 O3B  C23  O5   H1  
CONECT      C23    4 C1   C3   F2   H2  
CONECT      C3     4 C23  C45  O3   H33 
CONECT      C45    4 C3   C56  O45  H4  
CONECT      C56    4 C45  C67  O5   H56 
CONECT      C67    4 C56  O6  1H6  2H6  
CONECT      F2     1 C23 
CONECT      O3     2 C3   HC  
CONECT      O45    2 C45  HD  
CONECT      O5     2 C1   C56 
CONECT      O6     2 C67  H66 
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H2*    1 C2* 
CONECT      HA     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT      HB     1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H2A    1 O2A 
xxCONECT      H1B    1 O1B 
CONECT      H1     1 C1  
CONECT      H2     1 C23 
CONECT      H33    1 C3  
CONECT      H4     1 C45 
CONECT      HC     1 O3  
CONECT      H56    1 C56 
CONECT      HD     1 O45 
CONECT     1H6     1 C67 
CONECT     2H6     1 C67 
CONECT      H66    1 O6  
END
HET    UP1             59
HETNAM     UP1 URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE
FORMUL      UP1    C15 H23 N2 O16 F1 P2

RESIDUE   UP5     83
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT     AO5*    2AC5*  PA  
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AN9  AO4* AC2* AH1* 
CONECT      PA     4AO5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    2 PG  2HOG 
CONECT      O3G    2 PG   PD  
CONECT      PD     4 O3G  O1D  O2D  O3D 
CONECT      O1D    1 PD  
CONECT      O2D    2 PD  2HOD 
CONECT      O3D    2 PD   PE  
CONECT      PE     4 O3D  O1E  O2E UO5* 
CONECT      O1E    1 PE  
CONECT      O2E    2 PE  2HOE 
CONECT     UO5*    2 PE  UC5* 
CONECT     UC5*    4UO5* UC4* UH51 UH52 
CONECT     UC4*    4UC5* UO4* UC3* UH4* 
CONECT     UO4*    2UC4* UC1* 
CONECT     UC3*    4UC4* UO3* UC2* UH3* 
CONECT     UO3*    2UC3* *HO3 
CONECT     UC2*    4UC3* UO2* UC1* UH2* 
CONECT     UO2*    2UC2* *HO2 
CONECT     UC1*    4UO4* UC2* UN1  UH1* 
CONECT     UN1     3UC1* UC2  UC6  
CONECT     UC2     3UN1  UN3  UO2' 
CONECT     UO2'    1UC2  
CONECT     UN3     3UC2  UC4  UH3  
CONECT     UC4     3UN3  UC5  UO4  
CONECT     UO4     1UC4  
CONECT     UC5     3UC4  UC6  UH5  
CONECT     UC6     3UN1  UC5  UH6  
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AH2*    1AC2* 
CONECT     AH1*    1AC1* 
CONECT     AHO2    1AO2* 
CONECT     AHO3    1AO3* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
xxCONECT     2HOG    1 O2G 
xxCONECT     2HOD    1 O2D 
xxCONECT     2HOE    1 O2E 
CONECT     UH51    1UC5* 
CONECT     UH52    1UC5* 
CONECT     UH4*    1UC4* 
CONECT     UH3*    1UC3* 
CONECT     UH2*    1UC2* 
CONECT     *HO2    1UO2* 
CONECT     *HO3    1UO3* 
CONECT     UH1*    1UC1* 
CONECT     UH3     1UN3  
CONECT     UH5     1UC5  
CONECT     UH6     1UC6  
END
HET    UP5             83
HETNAM     UP5 P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE
FORMUL      UP5    C19 H28 N7 O24 P5

RESIDUE   UP6     33
CONECT      N1     3 C2   N6   C1* 
CONECT      C2     3 N1   N3   O2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      C5     3 C4   N6   H5  
CONECT      N6     2 N1   C5  
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O2*    2 C2* *HO2 
CONECT      O3*    2 C3* *HO3 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      HN3    1 N3  
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    UP6             33
HETSYN     UP6 6-AZA-UMP
HETNAM     UP6 6-AZA URIDINE 5'-MONOPHOSPHATE
FORMUL      UP6    C8 H12 N3 O9 P1

RESIDUE   UPA     63
CONECT      N1U    3C1*U  C6U  C2U 
CONECT      C2U    3 N1U  O2U  N3U 
CONECT      O2U    1 C2U 
CONECT      N3U    3 C2U  C4U  H3U 
CONECT      O4U    1 C4U 
CONECT      C4U    3 N3U  O4U  C5U 
CONECT      C5U    3 C4U  C6U  H5U 
CONECT      C6U    3 N1U  C5U  H6U 
CONECT     C5*U    4O5*U C4*U 1H5U 2H5U 
CONECT     O5*U    2C5*U 5HOU 
CONECT     C4*U    4C5*U O4*U C3*U *H4U 
CONECT     O4*U    2C4*U C1*U 
CONECT     C3*U    4C4*U O3*U C2*U *H3U 
CONECT     O3*U    2C3*U 3HOU 
CONECT     C2*U    4C3*U C1*U O2*U *H2U 
CONECT     O2*U    2C2*U  P   
CONECT     C1*U    4 N1U O4*U C2*U *H1U 
CONECT      P      4O2*U  O1P  O2P O5*A 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT     O5*A    2 P   C5*A 
CONECT     C5*A    4O5*A C4*A 1H5A 2H5A 
CONECT     C4*A    4C5*A O4*A C3*A *H4A 
CONECT     O4*A    2C4*A C1*A 
CONECT     C3*A    4C4*A C2*A O3*A *H3A 
CONECT     O3*A    2C3*A 3HOA 
CONECT     C2*A    4C3*A C1*A O2*A *H2A 
CONECT     O2*A    2C2*A 2HOA 
CONECT     C1*A    4O4*A C2*A  N9A *H1A 
CONECT      N9A    3C1*A  C4A  C8A 
CONECT      C8A    3 N9A  N7A  H8A 
CONECT      N7A    2 C8A  C5A 
CONECT      C6A    3 N1A  N6A  C5A 
CONECT      N6A    3 C6A 1H6A 2H6A 
CONECT      C5A    3 N7A  C6A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT      N3A    2 C4A  C2A 
CONECT      C2A    3 N3A  N1A  H2A 
CONECT      N1A    2 C6A  C2A 
CONECT      H3U    1 N3U 
CONECT      H5U    1 C5U 
CONECT      H6U    1 C6U 
CONECT     1H5U    1C5*U 
CONECT     2H5U    1C5*U 
CONECT     5HOU    1O5*U 
CONECT     *H4U    1C4*U 
CONECT     *H3U    1C3*U 
CONECT     3HOU    1O3*U 
CONECT     *H2U    1C2*U 
CONECT     *H1U    1C1*U 
xxCONECT     2HOP    1 O2P 
CONECT     1H5A    1C5*A 
CONECT     2H5A    1C5*A 
CONECT     *H4A    1C4*A 
CONECT     *H3A    1C3*A 
CONECT     3HOA    1O3*A 
CONECT     *H2A    1C2*A 
CONECT     2HOA    1O2*A 
CONECT     *H1A    1C1*A 
CONECT      H8A    1 C8A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
END
HET    UPA             63
HETNAM     UPA URIDYLYL-2'-5'-PHOSPHO-ADENOSINE
FORMUL      UPA    C19 H24 N7 O12 P1

RESIDUE   UPF     59
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C1' 
CONECT      C1'    4 O3B  C2'  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'  O6' 1H6' 2H6' 
CONECT      F2'    1 C2' 
CONECT      O3'    2 C3' 'HO3 
CONECT      O4'    2 C4' 'HO4 
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    2 C6' 'HO6 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
CONECT     'HO6    1 O6' 
END
HET    UPF             59
HETSYN     UPF URIDINE-5'-MONOPHOSPHATE 2-DEOXY-2-FLUORO-
HETSYN   2 UPF GALACTOPYRANOSYL-MONOPHOSPHATE ESTER
HETNAM     UPF URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE
FORMUL      UPF    C15 H23 N2 O16 F1 P2

RESIDUE   UPG     60
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C1' 
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' 1H6' 2H6' 
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      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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
CONECT     'HO6    1 O6' 
END
HET    UPG             60
HETSYN     UPG URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE
HETSYN   2 UPG ESTER
HETNAM     UPG URIDINE-5'-DIPHOSPHATE-GLUCOSE
FORMUL      UPG    C15 H24 N2 O17 P2

RESIDUE   UPL    105
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    5 C11  C13 1H12 2H12  C26 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C12  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    4 C27  C29 1H28 2H28 
CONECT      C29    4 C28  C30 1H29 2H29 
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    UPL            105
HETSYN     UPL UNKNOWN PHOSPHOLIPID FRAGMENT
HETNAM     UPL UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID
FORMUL      UPL    C34 H71

RESIDUE   UPM     76
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      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O1D 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C2*    4 C1*  O2*  C3*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 PA   C5* 
CONECT      C18    4 C19  C20  O3D  H18 
CONECT      C19    3 C18  O18  O1  
CONECT      O18    1 C19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C1D    4 O1D  C2D  O5D  H1D 
CONECT      O1D    2 PB   C1D 
CONECT      C2D    4 C1D  N2D  C3D  H2D 
CONECT      N2D    3 C2D  C7D 2HND 
CONECT      C7D    3 N2D  O7D  C8D 
CONECT      O7D    1 C7D 
CONECT      C8D    4 C7D  OXT 1H8D 2H8D 
CONECT      C3D    4 C2D  O3D  C4D  H3D 
CONECT      O3D    2 C18  C3D 
CONECT      C4D    4 C3D  O4D  C5D  H4D 
CONECT      O4D    2 C4D 4HOD 
CONECT      C5D    4 C4D  O5D  C6D  H5D 
CONECT      O5D    2 C1D  C5D 
CONECT      C6D    4 C5D  O6D 1H6D 2H6D 
CONECT      O6D    2 C6D 6HOD 
CONECT      O1     2 C19  HO1 
CONECT      OXT    2 C8D  HXT 
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      H1D    1 C1D 
CONECT      H2D    1 C2D 
CONECT     2HND    1 N2D 
CONECT     1H8D    1 C8D 
CONECT     2H8D    1 C8D 
CONECT      H3D    1 C3D 
CONECT      H4D    1 C4D 
CONECT     4HOD    1 O4D 
CONECT      H5D    1 C5D 
CONECT     1H6D    1 C6D 
CONECT     2H6D    1 C6D 
CONECT     6HOD    1 O6D 
xxCONECT      HO1    1 O1  
CONECT      HXT    1 OXT 
END
HET    UPM             76
HETNAM     UPM URIDINE-5'-DIPHOSPHATE-N-1-HYDROOXY-ETHANOYL MURAMAIC
HETNAM   2 UPM ACID
FORMUL      UPM    C20 H31 N3 O20 P2

RESIDUE   UPP     49
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C1' 
CONECT      C1'    3 O3B  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      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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT      H6'    1 C6' 
END
HET    UPP             49
HETNAM     UPP PHENYL-URIDINE-5'-DIPHOSPHATE
FORMUL      UPP    C15 H18 N2 O12 P2

RESIDUE   UPR     47
CONECT      PA     5 O5*  O1A  O2A  O3A  N3A 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    2 PA   H2A 
CONECT      O3A    2 PA   H3A 
CONECT      N3A    3 PA   H2   PB  
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      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      O5*    2 PA   C5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  O3*  H1   C2* 
CONECT      O3*    2 C3*  H3* 
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C1*    4 O4*  C2*  H1*  N1  
CONECT      N1     3 C1*  C6   C2  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      H3*    1 O3* 
CONECT      H1     1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT      H1A    1 O1A 
xxCONECT      H2A    1 O2A 
xxCONECT      H3A    1 O3A 
CONECT      H2     1 N3A 
xxCONECT      H2B    1 O2B 
xxCONECT      H1G    1 O1G 
xxCONECT      H3G    1 O3G 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      HN3    1 N3  
END
HET    UPR             47
HETNAM     UPR 2'-DEOXYURIDINE-5'-ALPHA,BETA-AMINOPHOSPHORANE-
HETNAM   2 UPR TRIPHOSPHATE
FORMUL      UPR    C9 H18 N3 O14 P3

RESIDUE   UQ     153
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3   O2  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   CM5 
CONECT      C6     3 C1   C5   C7  
CONECT      CM5    4 C5  1HM5 2HM5 3HM5 
CONECT      CM3    4 O3  1HM3 2HM3 3HM3 
CONECT      CM2    4 O2  1HM2 2HM2 3HM2 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C11  C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C16  C15 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C21  C20 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C26  C25 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C31  C30 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C36  C35 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C41  C40 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      C41    4 C39  C42 1H41 2H41 
CONECT      C42    4 C41  C43 1H42 2H42 
CONECT      C43    3 C42  C44  H43 
CONECT      C44    3 C43  C45  C46 
CONECT      C45    4 C44 1H45 2H45 3H45 
CONECT      C46    4 C44  C47 1H46 2H46 
CONECT      C47    4 C46  C48 1H47 2H47 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    3 C48  C50  C51 
CONECT      C50    4 C49 1H50 2H50 3H50 
CONECT      C51    4 C49  C52 1H51 2H51 
CONECT      C52    4 C51  C53 1H52 2H52 
CONECT      C53    3 C52  C54  H53 
CONECT      C54    3 C53  C55  C56 
CONECT      C55    4 C54 1H55 2H55 3H55 
CONECT      C56    4 C54 1H56 2H56 3H56 
CONECT      O2     2 C2   CM2 
CONECT      O3     2 C3   CM3 
CONECT      O4     1 C4  
CONECT      O1     1 C1  
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H43    1 C43 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     3H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     1H47    1 C47 
CONECT     2H47    1 C47 
CONECT      H48    1 C48 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H52    1 C52 
CONECT     2H52    1 C52 
CONECT      H53    1 C53 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
CONECT     3H55    1 C55 
CONECT     1H56    1 C56 
CONECT     2H56    1 C56 
CONECT     3H56    1 C56 
END
HET    UQ             153
HETNAM     UQ  UBIQUINONE-10
FORMUL      UQ     C59 H90 O4

RESIDUE   UQ1     36
CONECT      C1     3 O1   C2   C6  
CONECT      O1     1 C1  
CONECT      C2     3 C1   O2   C3  
CONECT      O2     2 C2   CM2 
CONECT      CM2    4 O2  1HM2 2HM2 3HM2 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   CM3 
CONECT      CM3    4 O3  1HM3 2HM3 3HM3 
CONECT      C4     3 C3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   CM5  C6  
CONECT      CM5    4 C5  1HM5 2HM5 3HM5 
CONECT      C6     3 C1   C5   C7  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  C11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9  1H11 2H11 3H11 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
END
HET    UQ1             36
HETNAM     UQ1 UBIQUINONE-1
FORMUL      UQ1    C14 H18 O4

RESIDUE   UQ2     49
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3   O2  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   CM5 
CONECT      C6     3 C1   C5   C7  
CONECT      CM2    4 O2  1H2M 2H2M 3H2M 
CONECT      CM3    4 O3  1H3M 2H3M 3H3M 
CONECT      CM5    4 C5  1H5M 2H5M 3H5M 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C11  C10 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C16  C15 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14 1H16 2H16 3H16 
CONECT      O1     1 C1  
CONECT      O2     2 C2   CM2 
CONECT      O3     2 C3   CM3 
CONECT      O4     1 C4  
CONECT     1H2M    1 CM2 
CONECT     2H2M    1 CM2 
CONECT     3H2M    1 CM2 
CONECT     1H3M    1 CM3 
CONECT     2H3M    1 CM3 
CONECT     3H3M    1 CM3 
CONECT     1H5M    1 CM5 
CONECT     2H5M    1 CM5 
CONECT     3H5M    1 CM5 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
END
HET    UQ2             49
HETNAM     UQ2 UBIQUINONE-2
FORMUL      UQ2    C19 H26 O4

RESIDUE   UQ5     88
CONECT      C1     3 C2   C6   C1M 
CONECT      C2     3 C1   C3   O2  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   O5  
CONECT      C6     3 C1   C5   C7  
CONECT      C1M    4 C1  1H1M 2H1M 3H1M 
CONECT      C3M    4 O3  1H3M 2H3M 3H3M 
CONECT      C4M    4 O4  1H4M 2H4M 3H4M 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  C11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C21 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  C26 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  C31 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29 1H31 2H31 3H31 
CONECT      O2     1 C2  
CONECT      O3     2 C3   C3M 
CONECT      O4     2 C4   C4M 
CONECT      O5     1 C5  
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    1 C1M 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT     1H4M    1 C4M 
CONECT     2H4M    1 C4M 
CONECT     3H4M    1 C4M 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
END
HET    UQ5             88
HETNAM     UQ5 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-
HETNAM   2 UQ5 EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE
FORMUL      UQ5    C34 H50 O4

RESIDUE   UQ6    103
CONECT      C1     3 C1M  C2   C6  
CONECT      C1M    4 C1  1H1M 2H1M 3H1M 
CONECT      C2     3 C1   O2   C3  
CONECT      O2     2 C2   HO2 
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   O5   C6  
CONECT      O5     2 C5   HO5 
CONECT      C6     3 C1   C5   C7  
CONECT      O3     2 C3   C3M 
CONECT      C3M    4 O3  1H3M 2H3M 3H3M 
CONECT      O4     2 C4   C4M 
CONECT      C4M    4 O4  1H4M 2H4M 3H4M 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  C11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C21 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  C26 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  C31 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C35  C36 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34 1H36 2H36 3H36 
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    1 C1M 
CONECT      HO2    1 O2  
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT     1H4M    1 C4M 
CONECT     2H4M    1 C4M 
CONECT     3H4M    1 C4M 
CONECT      HO5    1 O5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
END
HET    UQ6            103
HETNAM     UQ6 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,
HETNAM   2 UQ6 22-HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL
FORMUL      UQ6    C39 H60 O4

RESIDUE   UQ7    114
CONECT      C1     3 C2   C6   O1  
CONECT      C2     3 C1   C3   O2  
CONECT      C3     3 C2   C4   O3  
CONECT      C4     3 C3   C5   O4  
CONECT      C5     3 C4   C6   CM5 
CONECT      C6     3 C1   C5   C7  
CONECT      CM2    4 O2  1HM2 2HM2 3HM2 
CONECT      CM3    4 O3  1HM3 2HM3 3HM3 
CONECT      CM5    4 C5  1HM5 2HM5 3HM5 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  C11 
CONECT      C10    4 C9  1H10 2H10 3H10 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C16 
CONECT      C15    4 C14 1H15 2H15 3H15 
CONECT      C16    4 C14  C17 1H16 2H16 
CONECT      O1     1 C1  
CONECT      O2     2 C2   CM2 
CONECT      O3     2 C3   CM3 
CONECT      O4     1 C4  
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C18  C20  C21 
CONECT      C20    4 C19 1H20 2H20 3H20 
CONECT      C21    4 C19  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  C26 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C26    4 C24  C27 1H26 2H26 
CONECT      C27    4 C26  C28 1H27 2H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C30  C31 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      C31    4 C29  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C33  C35  C36 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34  C37 1H36 2H36 
CONECT      C37    4 C36  C38 1H37 2H37 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C40  C41 
CONECT      C40    4 C39 1H40 2H40 3H40 
CONECT      C41    4 C39 1H41 2H41 3H41 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1HM5    1 CM5 
CONECT     2HM5    1 CM5 
CONECT     3HM5    1 CM5 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H28    1 C28 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
END
HET    UQ7            114
HETNAM     UQ7 UBIQUINONE-7
FORMUL      UQ7    C44 H66 O4

RESIDUE   UR2     77
CONECT      C1     3 C2   C6   O4P 
CONECT      C10    3 C9   O11  O12 
CONECT      C13    3 N8   O14  N15 
CONECT      C16    4 N15  H16  C17  C22 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    3 C18  O20  O21 
CONECT      C2     3 C1   C3   H2  
CONECT      C22    3 C16  O23  N24 
CONECT      C25    4 N24 1H25 2H25 3H25 
CONECT      C26    4 N24  C27 1H26 2H26 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28  C34  C30  H29 
CONECT      C3     3 C2   C4   H3  
CONECT      C30    4 C29  C31 1H30 2H30 
CONECT      C31    4 C30  C32 1H31 2H31 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C33    4 C32  C34 1H33 2H33 
CONECT      C34    4 C29  C33 1H34 2H34 
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     4 C4   N8  1H7  2H7  
CONECT      C9     4 C10 1H9  2H9   N8  
CONECT      N15    3 C13  C16  HN5 
CONECT      N24    3 C22  C25  C26 
CONECT      N8     3 C13  C7   C9  
CONECT      O11    2 C10  HO1 
CONECT      O12    1 C10 
CONECT      O14    1 C13 
CONECT      O1P    1 P   
CONECT      O20    1 C19 
CONECT      O21    2 C19  HO2 
CONECT      O23    1 C22 
CONECT      O2P    2 P   2HOP 
CONECT      O3P    23HOP  P   
CONECT      O4P    2 C1   P   
CONECT      P      4 O1P  O2P  O3P  O4P 
CONECT      H16    1 C16 
CONECT      H2     1 C2  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H29    1 C29 
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      HN5    1 N15 
xxCONECT      HO1    1 O11 
xxCONECT      HO2    1 O21 
CONECT     1H17    1 C17 
CONECT     1H18    1 C18 
CONECT     1H25    1 C25 
CONECT     1H27    1 C27 
CONECT     1H28    1 C28 
CONECT     1H30    1 C30 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H17    1 C17 
CONECT     2H18    1 C18 
CONECT     2H25    1 C25 
CONECT     2H27    1 C27 
CONECT     2H28    1 C28 
CONECT     2H30    1 C30 
CONECT     2H31    1 C31 
CONECT     2H32    1 C32 
CONECT     2H33    1 C33 
CONECT     2H34    1 C34 
CONECT     2H7     1 C7  
CONECT     2H9     1 C9  
xxCONECT     2HOP    1 O2P 
CONECT     3H25    1 C25 
CONECT     3HOP    1 O3P 
END
HET    UR2             77
HETNAM     UR2 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-
HETNAM   2 UR2 4-[(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID
FORMUL      UR2    C25 H38 N3 O10 P1

RESIDUE   UR3     37
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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   C3U  C4  
CONECT      C3U    4 N3  1H3U 2H3U 3H3U 
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* 2HO* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H3U    1 C3U 
CONECT     2H3U    1 C3U 
CONECT     3H3U    1 C3U 
CONECT      H5     1 C5  
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
xxCONECT     3HOP    1 O3P 
END
HET    UR3             37
HETNAM     UR3 3-METHYLURIDINE-5'-MONOPHOSPHATE
FORMUL      UR3    C10 H15 N2 O9 P1

RESIDUE   URA     12
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    URA             12
HETNAM     URA URACIL
FORMUL      URA    C4 H4 N2 O2

RESIDUE   URC     16
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     3 N1   N3   O11 
CONECT      C6     3 N1   C5   O13 
CONECT      N3     3 C2   C4   HN3 
CONECT      O11    1 C2  
CONECT      C4     3 N3   C5   N9  
CONECT      C5     3 C6   C4   N7  
CONECT      N9     3 C4   C8   HN9 
CONECT      O13    1 C6  
CONECT      N7     3 C5   C8   HN7 
CONECT      C8     3 N9   N7   O24 
CONECT      O24    1 C8  
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      HN9    1 N9  
CONECT      HN7    1 N7  
END
HET    URC             16
HETSYN     URC 7,9-DIHYDRO-1H-PURINE-2,6,8(3H)-TRIONE
HETNAM     URC URIC ACID
FORMUL      URC    C5 H4 N4 O3

RESIDUE   URD     30
CONECT      O5*    2*HO5  C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  H1*  N1   C2* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   C3   O2  
CONECT      O2     1 C2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     3 C3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   H5  
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2* *HO2 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3* *HO3 
CONECT     *HO5    1 O5* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT     *HO2    1 O2* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
END
HET    URD             30
HETSYN     URD 3-DEAZAURIDINE
HETNAM     URD 1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-
HETNAM   2 URD (HYDROXYMETHYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE
FORMUL      URD    C10 H13 N1 O6

RESIDUE   URE      8
CONECT      C      3 O    N1   N2  
CONECT      O      1 C   
CONECT      N1     3 C   1HN1 2HN1 
CONECT      N2     3 C   1HN2 2HN2 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    URE              8
HETNAM     URE UREA
FORMUL      URE    C1 H4 N2 O1

RESIDUE   URF     12
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     3 C4   C6   F5  
CONECT      C6     3 N1   C5   H6  
CONECT      O2     1 C2  
CONECT      O4     1 C4  
CONECT      F5     1 C5  
CONECT      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      H6     1 C6  
END
HET    URF             12
HETNAM     URF 5-FLUOROURACIL
FORMUL      URF    C4 H3 N2 O2 F1

RESIDUE   URI     29
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*  O2* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O2*    2 C2* *HO2 
CONECT      O3*    2 C3* *HO3 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      H3     1 N3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT     *HO2    1 O2* 
CONECT     *HO3    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
END
HET    URI             29
HETNAM     URI URIDINE
FORMUL      URI    C9 H12 N2 O6

RESIDUE   URN     16
CONECT      O4     1 C4  
CONECT      C4     3 O4   C5   N3  
CONECT      N3     3 C4   HN3  C2  
CONECT      C5     3 C4   C6   N5  
CONECT      N5     3 C5  1HN5 2HN5 
CONECT      C6     3 C5   N6   N1  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N3   N1   O2  
CONECT      O2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT     1HN5    1 N5  
CONECT     2HN5    1 N5  
CONECT      HN3    1 N3  
CONECT      HN1    1 N1  
END
HET    URN             16
HETSYN     URN 5,6-DIAMINOURACIL
HETNAM     URN 5,6-DIAMINOPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      URN    C4 H6 N4 O2

RESIDUE   URO     16
CONECT      OAA    1 CAI 
CONECT      CAI    3 OAA  OAB  CAC 
CONECT      OAB    2 CAI  HAB 
CONECT      CAC    3 CAI  CAD  HAC 
CONECT      CAD    3 CAC  CAJ  HAD 
CONECT      CAJ    3 CAD  CAF  NAG 
CONECT      CAF    3 CAJ  NAH  HAF 
CONECT      NAH    3 CAF  CAE  HAH 
CONECT      CAE    3 NAH  NAG  HAE 
CONECT      NAG    2 CAJ  CAE 
CONECT      HAB    1 OAB 
CONECT      HAC    1 CAC 
CONECT      HAD    1 CAD 
CONECT      HAF    1 CAF 
CONECT      HAH    1 NAH 
CONECT      HAE    1 CAE 
END
HET    URO             16
HETNAM     URO (2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID
FORMUL      URO    C6 H6 N2 O2

RESIDUE   URP     17
CONECT      O2     1 C2  
CONECT      C2     3 O2   N1   N3  
CONECT      N3     3 C2  1HN3 2HN3 
CONECT      N1     3 C2   C6   HN1 
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C5     4 C6   C4  1H5  2H5  
CONECT      C4     3 C5   O42  O41 
CONECT      O42    2 C4   H42 
CONECT      O41    1 C4  
xxCONECT      H42    1 O42 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HN1    1 N1  
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
END
HET    URP             17
HETSYN     URP N-CARBAMYL-BETA-ALANINE, BETA-UREIDOPROPIONATE
HETNAM     URP N-(AMINOCARBONYL)-BETA-ALANINE
FORMUL      URP    C4 H8 N2 O3

RESIDUE   URS     18
CONECT      N1     3 C3   C7   H1N 
CONECT      N2     3 C7  H2N2 H1N2 
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 N1   C2   C4  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 N1   N2   S1  
CONECT      S1     1 C7  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H1N    1 N1  
CONECT     H2N2    1 N2  
CONECT     H1N2    1 N2  
END
HET    URS             18
HETNAM     URS N-PHENYLTHIOUREA
FORMUL      URS    C7 H8 N2 S1

RESIDUE   USQ     63
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*  O2*  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* 1H5* 2H5* 
CONECT      O5*    2 C5*  PA  
CONECT      PA     4 O5*  O1A  O2A  O3A 
CONECT      O1A    1 PA  
CONECT      O2A    2 PA  2HOA 
CONECT      O3A    2 PA   PB  
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    2 PB  2HOB 
CONECT      O3B    2 PB   C1' 
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'  S   1H6' 2H6' 
CONECT      O2'    2 C2' 'HO2 
CONECT      O3'    2 C3' 'HO3 
CONECT      O4'    2 C4' 'HO4 
CONECT      O5'    2 C1'  C5' 
CONECT      S      4 C6'  O1S  O2S  O3S 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOA    1 O2A 
xxCONECT     2HOB    1 O2B 
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO2    1 O2' 
CONECT     'HO3    1 O3' 
CONECT     'HO4    1 O4' 
CONECT      HXT    1 O2S 
CONECT      O1S    1 S   
CONECT      O2S    2 S    HXT 
CONECT      O3S    1 S   
END
HET    USQ             63
HETNAM     USQ SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSPHATE
FORMUL      USQ    C15 H24 N2 O19 P2 S1

RESIDUE   UTP     40
CONECT      PA     4 O1A  O2A  O3A  O5* 
CONECT      O1A    1 PA  
CONECT      O2A    1 PA  
CONECT      O3A    2 PA   PB  
CONECT      O5*    2 PA   C5* 
CONECT      PB     4 O3A  O1B  O2B  O3B 
CONECT      O1B    1 PB  
CONECT      O2B    1 PB  
CONECT      O3B    2 PB   PG  
CONECT      PG     4 O3B  O1G  O2G  O3G 
CONECT      O1G    1 PG  
CONECT      O2G    1 PG  
CONECT      O3G    1 PG  
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  C2*  N1   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      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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      HA     1 O2* 
CONECT      HB     1 O3* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H3     1 N3  
END
HET    UTP             40
HETNAM     UTP URIDINE 5'-TRIPHOSPHATE
FORMUL      UTP    C9 H11 N2 O15 P3

RESIDUE   UVC     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   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*  O2*  H2* 
CONECT      O2*    2 C2*  V   
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O3*    2 C3*  V   
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* *HO5 
CONECT      V      5 O2*  O3*  O1V  O2V  O3V 
CONECT      O1V    2 V   1HOV 
CONECT      O2V    1 V   
CONECT      O3V    2 V   3HOV 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     *HO5    1 O5* 
CONECT     1HOV    1 O1V 
CONECT     3HOV    1 O3V 
END
HET    UVC             33
HETNAM     UVC URIDINE-2',3'-VANADATE
FORMUL      UVC    C9 H12 N2 O9 V1

RESIDUE   UVW     13
CONECT      C1     3 O1   O2   C1M 
CONECT      O1     1 C1  
CONECT      C1M    4 C1  1H1M 2H1M 3H1M 
CONECT      O2     2 C1   P   
CONECT      P      4 O2   O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1H1M    1 C1M 
CONECT     2H1M    1 C1M 
CONECT     3H1M    1 C1M 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    UVW             13
HETNAM     UVW ACETYLPHOSPHATE
FORMUL      UVW    C2 H5 O5 P1

RESIDUE   UZ9     86
CONECT      C1     4 C2   C10 1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   C4   O1  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6   C10  H5  
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HBC 2HBC 
CONECT      CG     4 CB   CD  1HGC 2HGC 
CONECT      CD     4 CG   CE  1HDC 2HDC 
CONECT      CE     4 CD   NZ  1HEC 2HEC 
CONECT      NZ     3 CE   C24  HZ  
CONECT      C24    3 NZ   O2   C23 
CONECT      O2     1 C24 
CONECT      C23    4 C24  C22 1H23 2H23 
CONECT      C22    4 C23  C20 1H22 2H22 
CONECT      C20    4 C22  C21  C17  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C17    4 C20  C16  C13  H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C13    4 C17  C12  C18  C14 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C14    4 C13  C15  C8   H14 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C8     4 C14  C7   C9   H8  
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C9     4 C8   C11  C10  H9  
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C10    4 C1   C5   C9   C19 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      O1     1 C3  
CONECT      C      3 CA   O    OXT 
CONECT      O      2 C    H   
CONECT      OXT    1 C   
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT      H5     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HBC    1 CB  
CONECT     2HBC    1 CB  
CONECT     1HGC    1 CG  
CONECT     2HGC    1 CG  
CONECT     1HDC    1 CD  
CONECT     2HDC    1 CD  
CONECT     1HEC    1 CE  
CONECT     2HEC    1 CE  
CONECT      HZ     1 NZ  
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
xxCONECT      H      1 O   
END
HET    UZ9             86
HETNAM     UZ9 (2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-
HETNAM   2 UZ9 OXOHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]
HETNAM   3 UZ9 PENTANOYL}AMINO)HEXANOIC ACID
FORMUL      UZ9    C30 H50 N2 O4

RESIDUE   V        1
CONECT      V      0
END
HET    V                1
HETNAM     V   VANADIUM ION
FORMUL      V      V1 3+

RESIDUE   V12     49
CONECT      OAC    1 CAV 
CONECT      CAV    3 OAC  NAO  NBD 
CONECT      NAO    2 CAV  CAT 
CONECT      CAT    3 NAO  NAA  CAF 
CONECT      NAA    3 CAT 1HAA 2HAA 
CONECT      CAF    3 CAT  HAF  CAG 
CONECT      CAG    3 CAF  HAG  NBD 
CONECT      NBD    3 CAV  CAG  CBC 
CONECT      CBC    4 NBD  HBC  OAS  CBA 
CONECT      OAS    2 CBC  CB0 
CONECT      CBA    4 CBC  HBA  OAE  CAZ 
CONECT      OAE    2 CBA  HAE 
CONECT      CAZ    4 CBA  HAZ  OAD  CB0 
CONECT      OAD    2 CAZ  HAD 
CONECT      CB0    4 OAS  CAZ  CAN  HB0 
CONECT      CAN    4 CB0  NAQ 1HAN 2HAN 
CONECT      NAQ    3 CAN  CAU  HAQ 
CONECT      CAU    3 NAQ  OAB  CAL 
CONECT      OAB    1 CAU 
CONECT      CAL    4 CAU  CA0 1HAL 2HAL 
CONECT      CA0    3 CAL  NAR  NAP 
CONECT      NAR    2 CA0  CAY 
CONECT      CAY    3 NAR  CAK  CAX 
CONECT      CAK    3 CAY  CAI  HAK 
CONECT      CAI    3 CAK  CAH  HAI 
CONECT      CAH    3 CAI  CAJ  HAH 
CONECT      CAJ    3 CAH  CAX  HAJ 
CONECT      CAX    3 CAY  CAJ  NAP 
CONECT      NAP    3 CA0  CAX  HAP 
CONECT     1HAA    1 NAA 
CONECT     2HAA    1 NAA 
CONECT      HAF    1 CAF 
CONECT      HAG    1 CAG 
CONECT      HBC    1 CBC 
CONECT      HBA    1 CBA 
CONECT      HB0    1 CB0 
CONECT      HAE    1 OAE 
CONECT      HAZ    1 CAZ 
CONECT      HAD    1 OAD 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT      HAQ    1 NAQ 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT      HAP    1 NAP 
CONECT      HAK    1 CAK 
CONECT      HAI    1 CAI 
CONECT      HAH    1 CAH 
CONECT      HAJ    1 CAJ 
END
HET    V12             49
HETNAM     V12 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE
FORMUL      V12    C18 H20 N6 O5

RESIDUE   V35     31
CONECT      C1     3 C2   C6   C7  
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      C7     4 C1   C8  1H7  2H7  
CONECT      C8     4 C7   N    B    H8  
CONECT      C9     4 C   1H9  2H9  3H9  
CONECT      C      3 C9   N    O   
CONECT      N      3 C8   C    HN  
CONECT      O      1 C   
CONECT      O1B    2 B   1HOB 
CONECT      O2B    2 B   2HOB 
CONECT      O3B    2 B   3HOB 
CONECT      B      4 C8   O1B  O2B  O3B 
CONECT     CL4     1 C4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN     1 N   
CONECT     1HOB    1 O1B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
END
HET    V35             31
HETSYN     V35 D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
HETNAM     V35 D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID
FORMUL      V35    C10 H14 N1 O4 B1 CL1 1-

RESIDUE   V36     31
CONECT      C1     3 C2   C6   C7  
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      C7     4 C1   C8  1H7  2H7  
CONECT      C8     4 C7   N    B    H8  
CONECT      C9     4 C   1H9  2H9  3H9  
CONECT      C      3 C9   N    O   
CONECT      N      3 C8   C    HN  
CONECT      O      1 C   
CONECT      O1B    2 B   1HOB 
CONECT      O2B    2 B   2HOB 
CONECT      O3B    2 B   3HOB 
CONECT      B      4 C8   O1B  O2B  O3B 
CONECT     CL4     1 C4  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN     1 N   
CONECT     1HOB    1 O1B 
CONECT     2HOB    1 O2B 
CONECT     3HOB    1 O3B 
END
HET    V36             31
HETSYN     V36 L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
HETNAM     V36 L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID
FORMUL      V36    C10 H14 N1 O4 B1 CL1 1-

RESIDUE   V4O     16
CONECT      V1     4 O0   O1   O3   O9  
CONECT      O0     1 V1  
CONECT      O1     1 V1  
CONECT      V2     4 O2   O3   O4   O6  
CONECT      O2     1 V2  
CONECT      O3     2 V1   V2  
CONECT      O4     1 V2  
CONECT      V3     4 O5   O6   O7   O8  
CONECT      O5     1 V3  
CONECT      O6     2 V2   V3  
CONECT      O7     1 V3  
CONECT      V4     4 O8   O9   O10  O11 
CONECT      O8     2 V3   V4  
CONECT      O9     2 V1   V4  
CONECT      O10    1 V4  
CONECT      O11    1 V4  
END
HET    V4O             16
HETNAM     V4O CYCLO-TETRAMETAVANADATE
FORMUL      V4O    O12 V4 4-

RESIDUE   V7O     26
CONECT      V1     4 O1   O2   O3   O4  
CONECT      V2     3 O4   O5   O6  
CONECT      V3     4 O4   O7   O8   O9  
CONECT      V4     4 O9   O10  O11  O12 
CONECT      V5     3 O12  O13  O14 
CONECT      V6     3 O14  O15  O16 
CONECT      V7     4 O14  O17  O18  O19 
CONECT      O1     1 V1  
CONECT      O2     1 V1  
CONECT      O3     1 V1  
CONECT      O4     3 V1   V2   V3  
CONECT      O5     1 V2  
CONECT      O6     1 V2  
CONECT      O7     1 V3  
CONECT      O8     1 V3  
CONECT      O9     2 V3   V4  
CONECT      O10    1 V4  
CONECT      O11    1 V4  
CONECT      O12    2 V4   V5  
CONECT      O13    1 V5  
CONECT      O14    3 V5   V6   V7  
CONECT      O15    1 V6  
CONECT      O16    1 V6  
CONECT      O17    1 V7  
CONECT      O18    1 V7  
CONECT      O19    1 V7  
END
HET    V7O             26
HETNAM     V7O META VANADATE
FORMUL      V7O    O19 V7

RESIDUE   VA      60
CONECT      O21    1 C20 
CONECT      C20    3 O21  C22  O19 
CONECT      C22    4 C20 1H22 2H22 3H22 
CONECT      O19    2 C20  C1  
CONECT      C1     4 O19  C2  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    VA              60
HETNAM     VA  (Z)-OCTADEC-11-ENYL ACETATE
FORMUL      VA     C20 H38 O2

RESIDUE   VA3     11
CONECT      V1     3 O0   O3   O9  
CONECT      O0     1 V1  
CONECT      V2     4 O2   O3   O4   O6  
CONECT      O2     1 V2  
CONECT      O3     2 V1   V2  
CONECT      O4     1 V2  
CONECT      V3     3 O6   O7   O8  
CONECT      O6     2 V2   V3  
CONECT      O7     1 V3  
CONECT      O9     1 V1  
CONECT      O8     1 V3  
END
HET    VA3             11
HETNAM     VA3 TRIVANADATE
FORMUL      VA3    O8 V3

RESIDUE   VAA     54
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    N3S 
CONECT      O      1 C   
CONECT      S      4 O1S  O2S  N3S  N5* 
CONECT      O1S    1 S   
CONECT      O2S    1 S   
CONECT      N3S    3 C    S   3HNS 
CONECT      N5*    3 S    C5* 5HN* 
CONECT      C5*    4 N5*  C4* 1H5* 2H5* 
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  1H6  2H6  
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* 2HO* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3* 3HT* 
CONECT     1H6     1 N6  
CONECT     2H6     1 N6  
CONECT      H2     1 C2  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     2HO*    1 O2* 
CONECT     3HT*    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     5HN*    1 N5* 
CONECT     3HNS    1 N3S 
CONECT      HN2    1 N   
CONECT      H      1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
END
HET    VAA             54
HETNAM     VAA N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
FORMUL      VAA    C15 H24 N8 O6 S1

RESIDUE   VAC     88
CONECT      C1     4 C3   C4   O2   H1  
CONECT      O2     2 C1   HO2 
CONECT      C3     4 C1   C9  1H3  2H3  
CONECT      C4     4 C1   C6  1H4  2H4  
CONECT      C6     4 C4   C12  C13  H6  
CONECT      C9     4 C3   C30  C31  H9  
CONECT      C12    4 C6   C16 1H12 2H12 
CONECT      C13    3 C6   O15  N19 
CONECT      O15    1 C13 
CONECT      C16    3 C12  C55  C59 
CONECT      N19    3 C13  C20 9HN1 
CONECT      C20    4 N19  C21  C23  H20 
CONECT      C21    4 C20  C26  O22  H21 
CONECT      O22    2 C21 2HO2 
CONECT      C23    3 C20  C40  C25 
CONECT      C25    3 C23  C26  C37 
CONECT      C26    4 C21  C25 1H26 2H26 
CONECT      C30    3 C9   O36  N86 
CONECT      C31    4 C9   C33 1H31 2H31 
CONECT      C33    3 C31  C45  C49 
CONECT      O36    1 C30 
CONECT      C37    3 C25  C38  H37 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C40  H39 
CONECT      C40    3 C23  C39  H40 
CONECT      C45    3 C33  C46  H45 
CONECT      C46    3 C45  C47  H46 
CONECT      C47    3 C46  C48  H47 
CONECT      C48    3 C47  C49  H48 
CONECT      C49    3 C33  C48  H49 
CONECT      C55    3 C16  C56  H55 
CONECT      C56    3 C55  C57  H56 
CONECT      C57    3 C56  C58  H57 
CONECT      C58    3 C57  C59  H58 
CONECT      C59    3 C16  C58  H59 
CONECT      C68    4 C69  C76 1H68 2H68 
CONECT      C69    4 C68  C71  O70  H69 
CONECT      O70    2 C69 0HO7 
CONECT      C71    4 C69  C73  N86  H71 
CONECT      C73    3 C71  C76  C77 
CONECT      C76    3 C68  C73  C80 
CONECT      C77    3 C73  C78  H77 
CONECT      C78    3 C77  C79  H78 
CONECT      C79    3 C78  C80  H79 
CONECT      C80    3 C76  C79  H80 
CONECT      N86    3 C30  C71 6HN8 
CONECT      H1     1 C1  
CONECT      HO2    1 O2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     9HN1    1 N19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     2HO2    1 O22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H37    1 C37 
CONECT      H38    1 C38 
CONECT      H39    1 C39 
CONECT      H40    1 C40 
CONECT      H45    1 C45 
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 
CONECT     1H68    1 C68 
CONECT     2H68    1 C68 
CONECT      H69    1 C69 
CONECT     0HO7    1 O70 
CONECT      H71    1 C71 
CONECT      H77    1 C77 
CONECT      H78    1 C78 
CONECT      H79    1 C79 
CONECT      H80    1 C80 
CONECT     6HN8    1 N86 
END
HET    VAC             88
HETNAM     VAC N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-
HETNAM   2 VAC HYDROXY-1,7-HEPTANDIAMIDE
FORMUL      VAC    C39 H42 N2 O5

RESIDUE   VAD     18
CONECT      CA     4 CB   C    OE   HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      OE     2 CA   HOE 
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
CONECT      HOE    1 OE  
END
HET    VAD             18
HETNAM     VAD DEAMINOHYDROXYVALINE
FORMUL      VAD    C5 H10 O3

RESIDUE   VAF     21
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CF   HA  
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CF     3 CA   O    CJ  
CONECT      CJ     4 CF  1HJ  2HJ  3HJ  
CONECT      O      1 CF  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HJ     1 CJ  
CONECT     2HJ     1 CJ  
CONECT     3HJ     1 CJ  
END
HET    VAF             21
HETNAM     VAF METHYLVALINE
FORMUL      VAF    C6 H13 N1 O1

RESIDUE   VAG    133
CONECT      C1     4 N2  1H1  2H1  3H1  
CONECT      N2     4 C1   C3  1HN2 2HN2 
CONECT      C3     4 N2   C6   C4   H3  
CONECT      C6     4 C3   C7  1H6  2H6  
CONECT      C7     4 C6   C8   C9   H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C4     3 C3   O5   N10 
CONECT      O5     1 C4  
CONECT      N10    3 C4   C11  HN0 
CONECT      C11    4 N10  C14  C12  H11 
CONECT      C14    4 C11  O15  C16  H14 
CONECT      O15    2 C14  HO5 
CONECT      C16    3 C14  C17  C18 
CONECT      C17    3 C16  C19  H17 
CONECT      C19    3 C17 CL2   C21 
CONECT     CL2     1 C19 
CONECT      C21    3 C19  O22  C20 
CONECT      O22    2 C21  C40 
CONECT      C20    3 C21  C18  H20 
CONECT      C18    3 C16  C20  H18 
CONECT      C12    3 C11  O13  N24 
CONECT      O13    1 C12 
CONECT      N24    3 C12  C25  HN4 
CONECT      C25    4 N24  C28  C26  H25 
CONECT      C28    4 C25  C29 1H28 2H28 
CONECT      C29    3 C28  O30  N31 
CONECT      O30    1 C29 
CONECT      N31    3 C29 1HN1 2HN1 
CONECT      C26    3 C25  O27  N32 
CONECT      O27    1 C26 
CONECT      N32    3 C26  C33  HN3 
CONECT      C33    4 N32  C36  C34  H33 
CONECT      C36    3 C33  C38  C37 
CONECT      C38    3 C36  C40  H38 
CONECT      C40    3 O22  C38  C41 
CONECT      C41    3 C40  O42  C39 
CONECT      O42    2 C41  H42 
CONECT      C39    3 C41  C37  O66 
CONECT      C37    3 C36  C39  H37 
CONECT      C34    3 C33  O35  N43 
CONECT      O35    1 C34 
CONECT      N43    3 C34  C44 3HN4 
CONECT      C44    4 N43  C47  C45  H44 
CONECT      C47    3 C44  C48  C49 
CONECT      C48    3 C47  C50  H48 
CONECT      C50    3 C48  C52  C73 
CONECT      C52    3 C50  O53  C51 
CONECT      O53    2 C52  HO3 
CONECT      C51    3 C52  C49  H51 
CONECT      C49    3 C47  C51  H49 
CONECT      C45    3 C44  O46  N54 
CONECT      O46    1 C45 
CONECT      N54    3 C45  C55  HN5 
CONECT      C55    4 N54  C58  C56  H55 
CONECT      C58    4 C55  O59  C60  H58 
CONECT      O59    2 C58  HO9 
CONECT      C60    3 C58  C61  C62 
CONECT      C61    3 C60  C63  H61 
CONECT      C63    3 C61  C65  H63 
CONECT      C65    3 C63  O66  C64 
CONECT      O66    2 C39  C65 
CONECT      C64    3 C65 CL6   C62 
CONECT     CL6     1 C64 
CONECT      C62    3 C60  C64  H62 
CONECT      C56    3 C55  O57  N68 
CONECT      O57    1 C56 
CONECT      N68    3 C56  C69  HN8 
CONECT      C69    4 N68  C72  C70  H69 
CONECT      C72    3 C69  C73  C74 
CONECT      C73    3 C50  C72  C75 
CONECT      C75    3 C73  O79  C76 
CONECT      O79    2 C75  HO7 
CONECT      C76    3 C75  C77  H76 
CONECT      C77    3 C76  O78  C74 
CONECT      O78    2 C77  HO8 
CONECT      C74    3 C72  C77  H74 
CONECT      C70    3 C69  O71  O80 
CONECT      O71    1 C70 
CONECT      O80    2 C70  HO0 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN0    1 N10 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      HO5    1 O15 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      HN4    1 N24 
CONECT      H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1HN1    1 N31 
CONECT     2HN1    1 N31 
CONECT      HN3    1 N32 
CONECT      H33    1 C33 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT     3HN4    1 N43 
CONECT      H44    1 C44 
CONECT      H48    1 C48 
CONECT      HO3    1 O53 
CONECT      H51    1 C51 
CONECT      H49    1 C49 
CONECT      HN5    1 N54 
CONECT      H55    1 C55 
CONECT      H58    1 C58 
CONECT      HO9    1 O59 
CONECT      H61    1 C61 
CONECT      H63    1 C63 
CONECT      H62    1 C62 
CONECT      HN8    1 N68 
CONECT      H69    1 C69 
CONECT      HO7    1 O79 
CONECT      H76    1 C76 
CONECT      HO8    1 O78 
CONECT      H74    1 C74 
xxCONECT      HO0    1 O80 
CONECT      H42    1 O42 
END
HET    VAG            133
HETNAM     VAG VANCOMYCIN AGLYCON
FORMUL      VAG    C53 H53 N8 O17 CL2 1+

RESIDUE   VAL     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      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      OXT    2 C    HXT 
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
xxCONECT      HXT    1 OXT 
END
HET    VAL             19
HETNAM     VAL VALINE
FORMUL      VAL    C5 H11 N1 O2

RESIDUE   VAN    178
CONECT      C1     4 N2  1H1  2H1  3H1  
CONECT      N2     4 C1   C3  1HN2 2HN2 
CONECT      C3     4 N2   C6   C4   H3  
CONECT      C6     4 C3   C7  1H6  2H6  
CONECT      C7     4 C6   C8   C9   H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C4     3 C3   O5   N10 
CONECT      O5     1 C4  
CONECT      N10    3 C4   C11  HN0 
CONECT      C11    4 N10  C14  C12  H11 
CONECT      C14    4 C11  O15  C16  H14 
CONECT      O15    2 C14  HO5 
CONECT      C16    3 C14  C17  C18 
CONECT      C17    3 C16  C19  H17 
CONECT      C19    3 C17 CL2   C21 
CONECT     CL2     1 C19 
CONECT      C21    3 C19  O22  C20 
CONECT      O22    2 C21  C40 
CONECT      C20    3 C21  C18  H20 
CONECT      C18    3 C16  C20  H18 
CONECT      C12    3 C11  O13  N24 
CONECT      O13    1 C12 
CONECT      N24    3 C12  C25  HN4 
CONECT      C25    4 N24  C28  C26  H25 
CONECT      C28    4 C25  C29 1H28 2H28 
CONECT      C29    3 C28  O30  N31 
CONECT      O30    1 C29 
CONECT      N31    3 C29 1HN1 2HN1 
CONECT      C26    3 C25  O27  N32 
CONECT      O27    1 C26 
CONECT      N32    3 C26  C33  HN3 
CONECT      C33    4 N32  C36  C34  H33 
CONECT      C36    3 C33  C38  C37 
CONECT      C38    3 C36  C40  H38 
CONECT      C40    3 O22  C38  C41 
CONECT      C41    3 C40  O42  C39 
CONECT      O42    2 C41  C1' 
CONECT      C39    3 C41  C37  O66 
CONECT      C37    3 C36  C39  H37 
CONECT      C34    3 C33  O35  N43 
CONECT      O35    1 C34 
CONECT      N43    3 C34  C44 3HN4 
CONECT      C44    4 N43  C47  C45  H44 
CONECT      C47    3 C44  C48  C49 
CONECT      C48    3 C47  C50  H48 
CONECT      C50    3 C48  C52  C73 
CONECT      C52    3 C50  O53  C51 
CONECT      O53    2 C52  HO3 
CONECT      C51    3 C52  C49  H51 
CONECT      C49    3 C47  C51  H49 
CONECT      C45    3 C44  O46  N54 
CONECT      O46    1 C45 
CONECT      N54    3 C45  C55  HN5 
CONECT      C55    4 N54  C58  C56  H55 
CONECT      C58    4 C55  O59  C60  H58 
CONECT      O59    2 C58  HO9 
CONECT      C60    3 C58  C61  C62 
CONECT      C61    3 C60  C63  H61 
CONECT      C63    3 C61  C65  H63 
CONECT      C65    3 C63  O66  C64 
CONECT      O66    2 C39  C65 
CONECT      C64    3 C65 CL6   C62 
CONECT     CL6     1 C64 
CONECT      C62    3 C60  C64  H62 
CONECT      C56    3 C55  O57  N68 
CONECT      O57    1 C56 
CONECT      N68    3 C56  C69  HN8 
CONECT      C69    4 N68  C72  C70  H69 
CONECT      C72    3 C69  C73  C74 
CONECT      C73    3 C50  C72  C75 
CONECT      C75    3 C73  O79  C76 
CONECT      O79    2 C75  HO7 
CONECT      C76    3 C75  C77  H76 
CONECT      C77    3 C76  O78  C74 
CONECT      O78    2 C77  HO8 
CONECT      C74    3 C72  C77  H74 
CONECT      C70    3 C69  O71  O80 
CONECT      O71    1 C70 
CONECT      O80    2 C70  HO0 
CONECT      C1'    4 O42  C2'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2'  C1" 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      O4'    2 C4' 'HO4 
CONECT      C5'    4 C4'  O5'  C6'  H5' 
CONECT      O5'    2 C1'  C5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O6'    2 C6' 'HO6 
CONECT      C1"    4 O2'  C2"  O5"  H1" 
CONECT      C2"    4 C1"  C3" 1H2" 2H2" 
CONECT      C3"    4 C2"  C4"  N3"  C3M 
CONECT      N3"    4 C3" 1HN3 2HN3 3HN3 
CONECT      C3M    4 C3" 1H3M 2H3M 3H3M 
CONECT      C4"    4 C3"  C5"  O4"  H4" 
CONECT      O4"    2 C4" "HO4 
CONECT      C5"    4 C4"  O5"  C5M  H5" 
CONECT      O5"    2 C1"  C5" 
CONECT      C5M    4 C5" 1H5M 2H5M 3H5M 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN0    1 N10 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      HO5    1 O15 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      HN4    1 N24 
CONECT      H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1HN1    1 N31 
CONECT     2HN1    1 N31 
CONECT      HN3    1 N32 
CONECT      H33    1 C33 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT     3HN4    1 N43 
CONECT      H44    1 C44 
CONECT      H48    1 C48 
CONECT      HO3    1 O53 
CONECT      H51    1 C51 
CONECT      H49    1 C49 
CONECT      HN5    1 N54 
CONECT      H55    1 C55 
CONECT      H58    1 C58 
CONECT      HO9    1 O59 
CONECT      H61    1 C61 
CONECT      H63    1 C63 
CONECT      H62    1 C62 
CONECT      HN8    1 N68 
CONECT      H69    1 C69 
CONECT      HO7    1 O79 
CONECT      H76    1 C76 
CONECT      HO8    1 O78 
CONECT      H74    1 C74 
xxCONECT      HO0    1 O80 
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO6    1 O6' 
CONECT      H1"    1 C1" 
CONECT     1H2"    1 C2" 
CONECT     2H2"    1 C2" 
CONECT     1HN3    1 N3" 
CONECT     2HN3    1 N3" 
CONECT     3HN3    1 N3" 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT      H4"    1 C4" 
CONECT     "HO4    1 O4" 
CONECT      H5"    1 C5" 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
END
HET    VAN            178
HETNAM     VAN VANCOMYCIN
FORMUL      VAN    C66 H77 N9 O24 CL2 2+

RESIDUE   VAS     18
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   C1'  C    H2  
CONECT      C      2 C2   O   
CONECT      O      1 C   
CONECT      C1'    4 C2   C2'  C3'  H1' 
CONECT      C2'    4 C1' 1H2' 2H2' 3H2' 
CONECT      C3'    4 C1' 1H3' 2H3' 3H3' 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      H2     1 C2  
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     3H2'    1 C2' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     3H3'    1 C3' 
END
HET    VAS             18
HETNAM     VAS 2,3-DIMETHYL-BUTYRALDEHYDE
FORMUL      VAS    C6 H11 O1

RESIDUE   VAX    202
CONECT      C1     4 N2  1H1  2H1  3H1  
CONECT      N2     4 C1   C3  1HN2 2HN2 
CONECT      C3     4 N2   C6   C4   H3  
CONECT      C6     4 C3   C7  1H6  2H6  
CONECT      C7     4 C6   C8   C9   H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C9     4 C7  1H9  2H9  3H9  
CONECT      C4     3 C3   O5   N10 
CONECT      O5     1 C4  
CONECT      N10    3 C4   C11  HN0 
CONECT      C11    4 N10  C14  C12  H11 
CONECT      C14    4 C11  O15  C16  H14 
CONECT      O15    2 C14  HO5 
CONECT      C16    3 C14  C17  C18 
CONECT      C17    3 C16  C19  H17 
CONECT      C19    3 C17 CL2   C21 
CONECT     CL2     1 C19 
CONECT      C21    3 C19  O22  C20 
CONECT      O22    2 C21  C40 
CONECT      C20    3 C21  C18  H20 
CONECT      C18    3 C16  C20  H18 
CONECT      C12    3 C11  O13  N24 
CONECT      O13    1 C12 
CONECT      N24    3 C12  C25  HN4 
CONECT      C25    4 N24  C28  C26  H25 
CONECT      C28    4 C25  C29 1H28 2H28 
CONECT      C29    3 C28  O30  N31 
CONECT      O30    1 C29 
CONECT      N31    3 C29 1HN1 2HN1 
CONECT      C26    3 C25  O27  N32 
CONECT      O27    1 C26 
CONECT      N32    3 C26  C33  HN2 
CONECT      C33    4 N32  C36  C34  H33 
CONECT      C36    3 C33  C38  C37 
CONECT      C38    3 C36  C40  H38 
CONECT      C40    3 O22  C38  C41 
CONECT      C41    3 C40  O42  C39 
CONECT      O42    2 C41  C1' 
CONECT      C39    3 C41  C37  O66 
CONECT      C37    3 C36  C39  H37 
CONECT      C34    3 C33  O35  N43 
CONECT      O35    1 C34 
CONECT      N43    3 C34  C44  HN3 
CONECT      C44    4 N43  C47  C45  H44 
CONECT      C47    3 C44  C48  C49 
CONECT      C48    3 C47  C50  H48 
CONECT      C50    3 C48  C52  C73 
CONECT      C52    3 C50  O53  C51 
CONECT      O53    2 C52  HO3 
CONECT      C51    3 C52  C49  H51 
CONECT      C49    3 C47  C51  H49 
CONECT      C45    3 C44  O46  N54 
CONECT      O46    1 C45 
CONECT      N54    3 C45  C55  HN5 
CONECT      C55    4 N54  C58  C56  H55 
CONECT      C58    4 C55  O59  C60  H58 
CONECT      O59    2 C58  C81 
CONECT      C60    3 C58  C61  C62 
CONECT      C61    3 C60  C63  H61 
CONECT      C63    3 C61  C65  H63 
CONECT      C65    3 C63  O66  C64 
CONECT      O66    2 C39  C65 
CONECT      C64    3 C65 CL6   C62 
CONECT     CL6     1 C64 
CONECT      C62    3 C60  C64  H62 
CONECT      C56    3 C55  O57  N68 
CONECT      O57    1 C56 
CONECT      N68    3 C56  C69  HN8 
CONECT      C69    4 N68  C72  C70  H69 
CONECT      C72    3 C69  C73  C74 
CONECT      C73    3 C50  C72  C75 
CONECT      C75    3 C73  O79  C76 
CONECT      O79    2 C75  HO7 
CONECT      C76    3 C75  C77  H76 
CONECT      C77    3 C76  O78  C74 
CONECT      O78    2 C77  HO8 
CONECT      C74    3 C72  C77  H74 
CONECT      C70    3 C69  O71  O80 
CONECT      O71    1 C70 
CONECT      O80    2 C70  HO0 
CONECT      C81    4 O59  O82  C90  H81 
CONECT      O82    2 C81  C83 
CONECT      C83    4 O82  C84  C85  H83 
CONECT      C84    4 C83 1H84 2H84 3H84 
CONECT      C85    4 C83  C87  O86  H85 
CONECT      O86    2 C85  HO6 
CONECT      C87    4 C85  N88  C89  C90 
CONECT      N88    4 C87 1HN8 2HN8 3HN8 
CONECT      C89    4 C87 1H89 2H89 3H89 
CONECT      C90    4 C81  C87 1H90 2H90 
CONECT      C1'    4 O42  C2'  O5'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2'  C1" 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3' 'HO3 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      O4'    2 C4' 'HO4 
CONECT      C5'    4 C4'  O5'  C6'  H5' 
CONECT      O5'    2 C1'  C5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      O6'    2 C6' 'HO6 
CONECT      C1"    4 O2'  C2"  O5"  H1" 
CONECT      C2"    4 C1"  C3" 1H2" 2H2" 
CONECT      C3"    4 C2"  C4"  N3"  C3M 
CONECT      N3"    4 C3" 1HN3 2HN3 3HN3 
CONECT      C3M    4 C3" 1H3M 2H3M 3H3M 
CONECT      C4"    4 C3"  C5"  O4"  H4" 
CONECT      O4"    2 C4" "HO4 
CONECT      C5"    4 C4"  O5"  C5M  H5" 
CONECT      O5"    2 C1"  C5" 
CONECT      C5M    4 C5" 1H5M 2H5M 3H5M 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
CONECT      HN0    1 N10 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      HO5    1 O15 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT      H18    1 C18 
CONECT      HN4    1 N24 
CONECT      H25    1 C25 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1HN1    1 N31 
CONECT     2HN1    1 N31 
CONECT      HN2    1 N32 
CONECT      H33    1 C33 
CONECT      H38    1 C38 
CONECT      H37    1 C37 
CONECT      HN3    1 N43 
CONECT      H44    1 C44 
CONECT      H48    1 C48 
CONECT      HO3    1 O53 
CONECT      H51    1 C51 
CONECT      H49    1 C49 
CONECT      HN5    1 N54 
CONECT      H55    1 C55 
CONECT      H58    1 C58 
CONECT      H61    1 C61 
CONECT      H63    1 C63 
CONECT      H62    1 C62 
CONECT      HN8    1 N68 
CONECT      H69    1 C69 
CONECT      HO7    1 O79 
CONECT      H76    1 C76 
CONECT      HO8    1 O78 
CONECT      H74    1 C74 
xxCONECT      HO0    1 O80 
CONECT      H81    1 C81 
CONECT      H83    1 C83 
CONECT     1H84    1 C84 
CONECT     2H84    1 C84 
CONECT     3H84    1 C84 
CONECT      H85    1 C85 
CONECT      HO6    1 O86 
CONECT     1HN8    1 N88 
CONECT     2HN8    1 N88 
CONECT     3HN8    1 N88 
CONECT     1H89    1 C89 
CONECT     2H89    1 C89 
CONECT     3H89    1 C89 
CONECT     1H90    1 C90 
CONECT     2H90    1 C90 
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     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     'HO6    1 O6' 
CONECT      H1"    1 C1" 
CONECT     1H2"    1 C2" 
CONECT     2H2"    1 C2" 
CONECT     1HN3    1 N3" 
CONECT     2HN3    1 N3" 
CONECT     3HN3    1 N3" 
CONECT     1H3M    1 C3M 
CONECT     2H3M    1 C3M 
CONECT     3H3M    1 C3M 
CONECT      H4"    1 C4" 
CONECT     "HO4    1 O4" 
CONECT      H5"    1 C5" 
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
END
HET    VAX            202
HETNAM     VAX 4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCIN
FORMUL      VAX    C73 H91 N10 O26 CL2 3+

RESIDUE   VCA     54
CONECT      O2     2 C1   HO2 
CONECT      C1     3 O2   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   C7  1H6  2H6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HO2    1 O2  
END
HET    VCA             54
HETSYN     VCA (11E)-OCTADEC-11-ENOIC ACID
HETNAM     VCA VACCENIC ACID
FORMUL      VCA    C18 H34 O2

RESIDUE   VD1     61
CONECT      O2     2 HO2  C3  
CONECT      C3     4 O2   H3   C2   C4  
CONECT      C2     3 C3   C28  C1  
CONECT      C28    3 C2  1H28 2H28 
CONECT      C1     4 C2   H1   O1   C10 
CONECT      O1     2 C1   HO1 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C10    4 C1   C5  1H10 2H10 
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C14 
CONECT      C9     4 C8  1H9  2H9   C11 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  C13 
CONECT      C13    4 C12  C18  C14  C17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C20    4 C17  H20  C21  C22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23 3H23 
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    VD1             61
HETSYN     VD1 1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-
HETSYN   2 VD1 BISHOMOPREGNACALCIFEROL; 2MBISP
HETNAM     VD1 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-
HETNAM   2 VD1 YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL
FORMUL      VD1    C23 H36 O2

RESIDUE   VD2     76
CONECT      O3     2 C25  HO3 
CONECT      C25    4 O3   C24  C27  C26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C24    4 C25  C23 1H24 2H24 
CONECT      C23    4 C24  C22 1H23 2H23 
CONECT      C22    4 C23  C20 1H22 2H22 
CONECT      C20    4 C22  C17  H20  C21 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C17    4 C20  C16  C13  H17 
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C13    4 C17  C12  C18  C14 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C14    4 C13  C8   H14  C15 
CONECT      C15    4 C16  C14 1H15 2H15 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C11  C8  1H9  2H9  
CONECT      C8     3 C14  C9   C7  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   C4   C10 
CONECT      C10    4 C5  1H10 2H10  C1  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   O2   H3   C2  
CONECT      O2     2 C3   HO2 
CONECT      C2     4 C3   C1   H2   C28 
CONECT      C28    4 C2  1H28 2H28 3H28 
CONECT      C1     4 C10  C2   H1   O1  
CONECT      O1     2 C1   HO1 
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HO3    1 O3  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H2     1 C2  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    VD2             76
HETSYN     VD2 2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3; 2AM20R
HETNAM     VD2 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-
HETNAM   2 VD2 OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-
HETNAM   3 VD2 CYCLOHEXANE-1,3-DIOL
FORMUL      VD2    C27 H46 O3

RESIDUE   VD3     72
CONECT      O      2 C3   HO  
CONECT      C1     4 C2   C6  1H1  2H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 O    C2   C4   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C7   C6  
CONECT      C7     3 C5   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C14  C10 
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C6     3 C1   C5   C19 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C17  C14  C18 
CONECT      C14    4 C9   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    3 C6  1H19 2H19 
CONECT      C20    4 C17  C22  C21  H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C27  H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H25    1 C25 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO     1 O   
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
END
HET    VD3             72
HETSYN     VD3 VITAMIN D3
HETNAM     VD3 (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-
HETNAM   2 VD3 METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-
HETNAM   3 VD3 YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL
FORMUL      VD3    C27 H44 O1

RESIDUE   VD4     72
CONECT      O3     2 C25  HO3 
CONECT      C25    4 O3   C26  C24  C27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C24    4 C25  C23 1H24 2H24 
CONECT      C23    4 C24  C22 1H23 2H23 
CONECT      C22    4 C23  C20 1H22 2H22 
CONECT      C20    3 C22  C21  C17 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C17    3 C20  C16  C13 
CONECT      C13    4 C17  C12  C14  C18 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      C11    4 C12  C9  1H11 2H11 
CONECT      C9     4 C11  C8  1H9  2H9  
CONECT      C16    4 C17  C15 1H16 2H16 
CONECT      C15    4 C16  C14 1H15 2H15 
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   C4   C10 
CONECT      C10    4 C5   C1  1H10 2H10 
CONECT      C1     4 C10  C2   O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   O2   C2   H3  
CONECT      O2     2 C3   HO2 
CONECT      C2     3 C1   C3   C28 
CONECT      C28    3 C2  1H28 2H28 
CONECT      HO3    1 O3  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H14    1 C14 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
END
HET    VD4             72
HETNAM     VD4 (1R,3R,7E,17Z)-17-(5-HYDROXY-1,5-DIMETHYLHEXYLIDENE)-
HETNAM   2 VD4 2-METHYLENE-9,10-SECOESTRA-5,7-DIENE-1,3-DIOL
FORMUL      VD4    C27 H42 O3

RESIDUE   VD5     72
CONECT      O2     2 C3   HO2 
CONECT      C3     4 O2   C4   C2   H3  
CONECT      C2     3 C3   C1   C28 
CONECT      C28    3 C2  1H28 2H28 
CONECT      C1     4 C2   C10  O1   H1  
CONECT      O1     2 C1   HO1 
CONECT      C10    4 C1   C5  1H10 2H10 
CONECT      C4     4 C3   C5  1H4  2H4  
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 1H9  2H9  
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    3 C13  C16  C20 
CONECT      C20    3 C17  C21  C22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  O3   C26  C27 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      O3     2 C25  HO3 
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      HO3    1 O3  
END
HET    VD5             72
HETNAM     VD5 (1R,3R,7E,17E)-17-(5-HYDROXY-1,5-DIMETHYLHEXYLIDENE)-
HETNAM   2 VD5 2-METHYLENE-9,10-SECOESTRA-5,7-DIENE-1,3-DIOL
FORMUL      VD5    C27 H42 O3

RESIDUE   VDL     18
CONECT      N      31HN  2HN   CA  
CONECT      CA     4 N    CB   CH2  HA  
CONECT      CB     4 CA   CG1  NG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CH2    3 CA   OH   O   
CONECT      OH     2 CH2  HO  
CONECT      O      1 CH2 
CONECT      NG2    3 CB  1HG2 2HG2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 NG2 
CONECT     2HG2    1 NG2 
xxCONECT      HO     1 OH  
END
HET    VDL             18
HETSYN     VDL D-ERITHRO-2,3-DIAMINO-BUTYRIC ACID
HETNAM     VDL (2R,3R)-2,3-DIAMINOBUTANOIC ACID
FORMUL      VDL    C4 H10 N2 O2

RESIDUE   VDM     48
CONECT      O7     2 C7   H7  
CONECT      C7     4 O7   C5  1H7C 2H7C 
CONECT      C5     3 C7   C6   C4  
CONECT      C6     3 C5   C1   H6  
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 C6   C2   N1*  H1  
CONECT      N1*    3 C1   C1*  H1* 
CONECT      C1*    4 N1*  HD   C2*  C6* 
CONECT      C2*    4 C1*  H2*  O2*  C3* 
CONECT      O2*    2 C2*  HE  
CONECT      C6*    4 C1* 1H6* 2H6*  C5* 
CONECT      C5*    4 C6*  H5*  C7*  C4* 
CONECT      C7*    4 C5* 1H7* 2H7*  O7* 
CONECT      O7*    2 C7*  H7* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  HF  
CONECT      C3*    4 C2*  C4*  H3*  O3* 
CONECT      O3*    2 C3*  HG  
CONECT      H7     1 O7  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H6     1 C6  
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      HC     1 O2  
CONECT      H1*    1 N1* 
CONECT      HD     1 C1* 
CONECT      H2*    1 C2* 
CONECT     1H6*    1 C6* 
CONECT     2H6*    1 C6* 
CONECT      HE     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H5*    1 C5* 
CONECT     1H7*    1 C7* 
CONECT     2H7*    1 C7* 
CONECT      H4*    1 C4* 
CONECT      H7*    1 O7* 
CONECT      HF     1 O4* 
CONECT      HG     1 O3* 
END
HET    VDM             48
HETSYN     VDM VALIDOXYLAMINE
HETNAM     VDM (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-
HETNAM   2 VDM 2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}
HETNAM   3 VDM CYCLOHEX-4-ENE-1,2,3-TRIOL
FORMUL      VDM    C14 H25 N1 O8

RESIDUE   VDN     66
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     4 C1   O3  1H2  2H2  
CONECT      O3     2 C2   C4  
CONECT      C4     3 O3   C5   C9  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   S10 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C4   C8   C21 
CONECT      S10    4 C7   O11  O12  N14 
CONECT      O11    1 S10 
CONECT      O12    1 S10 
CONECT      C13    4 C20 1H13 2H13 3H13 
CONECT      N14    3 S10  C19  C15 
CONECT      C15    4 N14  C16 1H15 2H15 
CONECT      C16    4 C15  N17 1H16 2H16 
CONECT      N17    3 C16  C18  C20 
CONECT      C18    4 N17  C19 1H18 2H18 
CONECT      C19    4 N14  C18 1H19 2H19 
CONECT      C20    4 C13  N17 1H20 2H20 
CONECT      C21    3 C9   N22  N26 
CONECT      N22    2 C21  C23 
CONECT      C23    3 N22  C24  O27 
CONECT      C24    3 C23  C28  N25 
CONECT      N25    3 C24  N26  C30 
CONECT      N26    3 C21  N25  H26 
CONECT      O27    1 C23 
CONECT      C28    3 C24  N29  C31 
CONECT      N29    2 C28  C30 
CONECT      C30    3 N25  N29  C32 
CONECT      C31    4 C28 1H31 2H31 3H31 
CONECT      C32    4 C30 1H32 2H32  C33 
CONECT      C33    4 C32 1H33 2H33  C34 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      H26    1 N26 
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
END
HET    VDN             66
HETSYN     VDN VARDENAFIL, LEVITRA
HETNAM     VDN 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}
HETNAM   2 VDN -5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-
HETNAM   3 VDN ONE
FORMUL      VDN    C23 H32 N6 O4 S1

RESIDUE   VDX     74
CONECT      O2     2 C3   HO2 
CONECT      O3     2 C25  HO3 
CONECT      C1     4 C2   C10  O1  1H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 O2   C2   C4  1H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9   C14 
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      C10    3 C1   C5   C19 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15 1H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20 1H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    3 C10 1H19 2H19 
CONECT      C20    4 C17  C21  C22 1H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 O3   C24  C26  C27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      O1     2 C1   HO1 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      HO3    1 O3  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H7     1 C7  
CONECT     1H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT      HO2    1 O2  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT      HO1    1 O1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
END
HET    VDX             74
HETSYN     VDX 1,25 DIHYDROXY VITAMIN D3
HETNAM     VDX 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-
HETNAM   2 VDX OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-
HETNAM   3 VDX CYCLOHEXANE-1,3-DIOL
FORMUL      VDX    C27 H44 O3

RESIDUE   VDY     73
CONECT      O1     2 C3   HO1 
CONECT      O2     2 C25  HO2 
CONECT      C1     4 C2   C10 2H1  1H1  
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 O1   C2   C4  1H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     3 C4   C6   C10 
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C7   C9   C14 
CONECT      C9     4 C8   C11 1H9  2H9  
CONECT      C10    3 C1   C5   C19 
CONECT      C11    4 C9   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15 1H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20 1H17 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    3 C10 1H19 2H19 
CONECT      C20    4 C17  C21  C22 1H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20  C23 1H22 2H22 
CONECT      C23    4 C22  C24 1H23 2H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 O2   C24  C26  C27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      HO2    1 O2  
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H7     1 C7  
CONECT     1H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
END
HET    VDY             73
HETSYN     VDY 25-HYDROXYVITAMIN D3
HETNAM     VDY 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-
HETNAM   2 VDY OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-
HETNAM   3 VDY CYCLOHEXANOL
FORMUL      VDY    C27 H44 O2

RESIDUE   VDZ     74
CONECT      O1     2 HO1  C1  
CONECT      C1     4 O1   H1   C2   C10 
CONECT      C2     3 C1   C28  C3  
CONECT      C28    3 C2  1H28 2H28 
CONECT      C3     4 C2   H3   O2   C4  
CONECT      O2     2 C3   HO2 
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C10    4 C1   C5  1H10 2H10 
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   C9   C14 
CONECT      C9     4 C8  1H9  2H9   C11 
CONECT      C11    4 C9  1H11 2H11  C12 
CONECT      C14    4 C8   C13  H14  C15 
CONECT      C13    4 C14  C12  C18  C17 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C13  C16  H17  C20 
CONECT      C20    4 C17  H20  C21  C22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    4 C20 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24  O3   C26  C27 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT      C27    4 C25 1H27 2H27 3H27 
CONECT      O3     2 C25  HO3 
CONECT      HO1    1 O1  
CONECT      H1     1 C1  
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT      H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      HO3    1 O3  
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
END
HET    VDZ             74
HETSYN     VDZ 2-METHYLENE-19-NOR-(20S)-1ALPHA,25-DIHYDROXY-VITAMIN
HETSYN   2 VDZ D3; 2MD
HETNAM     VDZ 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-
HETNAM   2 VDZ OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-
HETNAM   3 VDZ CYCLOHEXANE-1,3-DIOL
FORMUL      VDZ    C27 H44 O3

RESIDUE   VER     65
CONECT     FE      4 NC   NA   ND   NB  
CONECT      NA     3FE    C1A  C4A 
CONECT      NB     3FE    C1B  C4B 
CONECT      NC     3FE    C4C  C1C 
CONECT      ND     3FE    C1D  C4D 
CONECT      C1A    3 NA   CMA  CHA 
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   O    C2C 
CONECT      O      2 C1C  C4B 
CONECT      C4B    3 NB   O    C3B 
CONECT      C1D    3 ND   CHD  C2D 
CONECT      CHD    3 C1D  C4C  HHD 
CONECT      C4C    3 NC   CHD  C3C 
CONECT      C3A    3 C4A  C1   CMA 
CONECT      CMA    3 C1A  C3A  HMA 
CONECT      C2B    3 C1B  CMB  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      C3B    3 C4B  C2B  CAB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      C2C    3 C1C  CMC  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      C3C    3 C4C  C2C  CAC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      C2D    3 C1D  CMD  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      C3D    3 C4D  C2D  CAD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    2 CGD  H1D 
CONECT      O2D    1 CGD 
CONECT      C1     4 C3A 1H1  2H1  3H1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HMA    1 CMA 
CONECT      HHB    1 CHB 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT      HHD    1 CHD 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H1D    1 O1D 
CONECT      HHA    1 CHA 
END
HET    VER             65
HETSYN     VER VERDOHEME
HETNAM     VER IRON-OCTAETHYLPORPHYRIN
FORMUL      VER    C30 H27 N4 O3 FE1

RESIDUE   VG1     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   C6   O5   H5  
CONECT      C6     4 C5   O6   H61  H62 
CONECT      O1     2 C1   P   
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      O6     2 C6   V   
CONECT      P      4 O1   OP1  OP2  OP3 
CONECT      OP1    2 P   1HOP 
CONECT      OP2    2 P   2HOP 
CONECT      OP3    1 P   
CONECT      V      4 O6   OV1  OV2  OV3 
CONECT      OV1    2 V    HTV 
CONECT      OV2    1 V   
CONECT      OV3    1 V   
CONECT      HTV    1 OV1 
xxCONECT     1HOP    1 OP1 
xxCONECT     2HOP    1 OP2 
CONECT      H61    1 C6  
CONECT      H62    1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    VG1             33
HETNAM     VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE
FORMUL      VG1    C6 H13 O12 P1 V1

RESIDUE   VI      35
CONECT      O23    2 C18 HO23 
CONECT      C18    3 O23  O22  C4  
CONECT      O22    1 C18 
CONECT      C4     3 C18  N5   C3  
CONECT      N5     3 C4   C6   N1  
CONECT      C6     3 N5   C11  C7  
CONECT      C11    3 C6   C10  H11 
CONECT      C10    3 C11  C9   H10 
CONECT      C9     3 C10  C8   H9  
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C6   C8   H7  
CONECT      N1     2 N5   C2  
CONECT      C3     3 C4   C19  C2  
CONECT      C19    3 C3   O20  O21 
CONECT      O21    2 C19 HO21 
CONECT      O20    1 C19 
CONECT      C2     3 N1   C3   C12 
CONECT      C12    3 C2   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     HO23    1 O23 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H7     1 C7  
xxCONECT     HO21    1 O21 
CONECT      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
END
HET    VI              35
HETNAM     VI  1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID
FORMUL      VI     C17 H12 N2 O4

RESIDUE   VIA     63
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C30 1H32 2H32 
CONECT      C30    3 C32  N29  C25 
CONECT      N29    2 C30  N28 
CONECT      N28    3 N29  C31  C24 
CONECT      C31    4 N28 1H31 2H31 3H31 
CONECT      C24    3 N28  C23  C25 
CONECT      C23    3 C24  O27  N22 
CONECT      O27    1 C23 
CONECT      N22    3 C23  C21  H22 
CONECT      C21    3 N22  N26  C9  
CONECT      N26    2 C21  C25 
CONECT      C25    3 C30  C24  N26 
CONECT      C9     3 C21  C8   C4  
CONECT      C8     3 C9   C7   H8  
CONECT      C7     3 C8   C6   S10 
CONECT      C6     3 C7   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C9   C5   O3  
CONECT      O3     2 C4   C2  
CONECT      C2     4 O3   C1  1H2  2H2  
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      S10    4 C7   O11  O12  N14 
CONECT      O11    1 S10 
CONECT      O12    1 S10 
CONECT      N14    3 S10  C19  C15 
CONECT      C19    4 N14  C18 1H19 2H19 
CONECT      C18    4 C19  N17 1H18 2H18 
CONECT      N17    3 C18  C20  C16 
CONECT      C20    4 N17 1H20 2H20 3H20 
CONECT      C16    4 N17  C15 1H16 2H16 
CONECT      C15    4 N14  C16 1H15 2H15 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H22    1 N22 
CONECT      H8     1 C8  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
END
HET    VIA             63
HETSYN     VIA SILDENAFIL, VIAGRA
HETNAM     VIA 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]
HETNAM   2 VIA PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]
HETNAM   3 VIA PYRIMIDIN-7-ONE
FORMUL      VIA    C22 H30 N6 O4 S1

RESIDUE   VIB     35
CONECT      CM2    4 C2A 1HM2 2HM2 3HM2 
CONECT      N4A    3 C4A 1H4A 2H4A 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      O1     2 C7   HO1 
CONECT      C7     4 O1   C6  1HC7 2HC7 
CONECT      C6     4 C7   C5  1HC6 2HC6 
CONECT      C2     3 S1   N3   HC2 
CONECT      S1     2 C2   C5  
CONECT      C5     3 C6   S1   C4  
CONECT      C4     3 CM4  C5   N3  
CONECT      N3     3 C2   C4   C7A 
CONECT      C7A    4 N3   C5A 1H7A 2H7A 
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 CH6A  C5A 
CONECT      C5A    3 C7A  C4A  C6A 
CONECT      HO1    1 O1  
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT      HC2    1 C2  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     CH6A    1 C6A 
CONECT     1H4A    1 N4A 
CONECT     2H4A    1 N4A 
CONECT     3HM4    1 CM4 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
END
HET    VIB             35
HETSYN     VIB THIAMIN, VITAMIN B1
HETNAM     VIB 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY
HETNAM   2 VIB -ETHYL)-4-METHYL-THIAZOL-3-IUM
FORMUL      VIB    C12 H17 N4 O1 S1 1+

RESIDUE   VIG     22
CONECT      C1'    3 O1'  O2'  C1  
CONECT      O1'    2 C1'  H1' 
CONECT      O2'    1 C1' 
CONECT      C1     4 C1'  C2  1H1C 2H1C 
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     4 C2   C4   N3   H3  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4  1H5C 2H5C 3H5C 
CONECT      N3     3 C3  1H3N 2H3N 
CONECT      H1'    1 O1' 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H3N    1 N3  
CONECT     2H3N    1 N3  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     3H5C    1 C5  
END
HET    VIG             22
HETNAM     VIG 4-AMINO HEXANOIC ACID
FORMUL      VIG    C6 H13 N1 O2

RESIDUE   VII     35
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 C14  C12  H13 
CONECT      C12    3 C17  C13  C10 
CONECT      C10    3 C12  C9   O11 
CONECT      O11    2 C10  C7  
CONECT      C9     3 C10  C8   C18 
CONECT      C18    3 C9   O22  O23 
CONECT      O22    1 C18 
CONECT      O23    2 C18 HO23 
CONECT      C8     3 C9   C19  C7  
CONECT      C19    3 C8   O20  O21 
CONECT      O20    1 C19 
CONECT      O21    2 C19 HO21 
CONECT      C7     3 O11  C8   C1  
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      H17    1 C17 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H13    1 C13 
xxCONECT     HO23    1 O23 
xxCONECT     HO21    1 O21 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
END
HET    VII             35
HETSYN     VII 2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID
HETNAM     VII 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID
FORMUL      VII    C18 H12 O5

RESIDUE   VIO     34
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  1HB  2HB  
CONECT      CG     4 CB   CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     3 NE   CH1  NH2 
CONECT      CH1    4 CZ   C1  1HH1 2HH1 
CONECT      NH2    3 CZ  1HH2 2HH2 
CONECT      C1     4 CH1  C2  1H1  2H1  
CONECT      C2     4 C1  1H2  2H2  3H2  
xxCONECT      HXT    1 OXT 
CONECT      HA     1 CA  
CONECT      H      1 N   
CONECT      HN2    1 N   
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT     1HH1    1 CH1 
CONECT     2HH1    1 CH1 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT      HE     1 NE  
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
END
HET    VIO             34
HETNAM     VIO N5-(1-IMINO-3-BUTENYL)-L-ORNITHINE
FORMUL      VIO    C9 H20 N3 O2

RESIDUE   VIR     73
CONECT      C1     3 C2   C37  N5  
CONECT      C10    3 C13  N9   O11 
CONECT      C12    3 C8   O11  H12 
CONECT      C13    4 C10  C14 1H13 2H13 
CONECT      C14    3 C13  C16  O15 
CONECT      C16    4 C14  C17 1H16 2H16 
CONECT      C17    4 C16  C19  O18  H17 
CONECT      C19    3 C17  C20  H19 
CONECT      C2     3 C1   C3   HC2 
CONECT      C20    3 C19  C21  C22 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C22    3 C20  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    4 C23  N25 1H24 2H24 
CONECT      C26    3 C28  N25  O27 
CONECT      C28    3 C26  C29  H28 
CONECT      C29    3 C28  C30  H29 
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C30    4 C29  C31  C32  H30 
CONECT      C31    4 C30 1H31 2H31 3H31 
CONECT      C32    4 C30  C33  O36  H32 
CONECT      C33    4 C32  C34  C35  H33 
CONECT      C34    4 C33 1H34 2H34 3H34 
CONECT      C35    4 C33 1H35 2H35 3H35 
CONECT      C37    3 C1   O36  O38 
CONECT      C4     4 C3   N5  1HC4 2HC4 
CONECT      C6     3 C8   N5   O7  
CONECT      C8     3 C12  C6   N9  
CONECT      N25    3 C24  C26  H25 
CONECT      N5     3 C1   C4   C6  
CONECT      N9     2 C10  C8  
CONECT      O11    2 C10  C12 
CONECT      O15    1 C14 
CONECT      O18    2 C17 'H18 
CONECT      O27    1 C26 
CONECT      O36    2 C32  C37 
CONECT      O38    1 C37 
CONECT      O7     1 C6  
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H17    1 C17 
CONECT     'H18    1 O18 
CONECT      H19    1 C19 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H25    1 N25 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT      H30    1 C30 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H32    1 C32 
CONECT      H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
END
HET    VIR             73
HETNAM     VIR VIRGINIAMYCIN M1
FORMUL      VIR    C28 H35 N3 O7

RESIDUE   VIT     81
CONECT      C1     4 C23 1HC1 2HC1 3HC1 
CONECT      C2     3 C3   C7   C8  
CONECT      C3     3 C2   C4   C10 
CONECT      C4     3 C3   C5   O1  
CONECT      C5     3 C4   C6   C12 
CONECT      C6     3 C5   C7   C13 
CONECT      C7     3 C2   C6   O2  
CONECT      C8     4 C2  1HC8 2HC8 3HC8 
CONECT      O1     2 C4   C9  
CONECT      C9     4 O1   C11  C14  C15 
CONECT      C10    4 C3   C11 1H10 2H10 
CONECT      C11    4 C9   C10 1H11 2H11 
CONECT      C12    4 C5  1H12 2H12 3H12 
CONECT      C13    4 C6  1H13 2H13 3H13 
CONECT      O2     2 C7  1HO2 
CONECT      C14    4 C9  1H14 2H14 3H14 
CONECT      C15    4 C9   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C1   C22  C24  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28  C29  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1HO2    1 O2  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
END
HET    VIT             81
HETSYN     VIT 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-
HETSYN   2 VIT CHROMANOL
HETNAM     VIT VITAMIN E
FORMUL      VIT    C29 H50 O2

RESIDUE   VIV     81
CONECT      O1     2 C4   C9  
CONECT      O2     2 C7  1HO2 
CONECT      C1     4 C23 1HC1 2HC1 3HC1 
CONECT      C2     3 C3   C7   C8  
CONECT      C3     3 C2   C4   C10 
CONECT      C4     3 O1   C3   C5  
CONECT      C5     3 C4   C6   C12 
CONECT      C6     3 C5   C7   C13 
CONECT      C7     3 O2   C2   C6  
CONECT      C8     4 C2  1HC8 2HC8 3HC8 
CONECT      C9     4 O1   C11  C14  C15 
CONECT      C10    4 C3   C11 1H10 2H10 
CONECT      C11    4 C9   C10 1H11 2H11 
CONECT      C12    4 C5  1H12 2H12 3H12 
CONECT      C13    4 C6  1H13 2H13 3H13 
CONECT      C14    4 C9  1H14 2H14 3H14 
CONECT      C15    4 C9   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C1   C22  C24  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28  C29  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1HO2    1 O2  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1HC1    1 C1  
CONECT     2HC1    1 C1  
CONECT     3HC1    1 C1  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
END
HET    VIV             81
HETNAM     VIV (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-
HETNAM   2 VIV TRIMETHYLTRIDECYL]CHROMAN-6-OL
FORMUL      VIV    C29 H50 O2

RESIDUE   VK3     21
CONECT      C1K    3 O1K  C2K  C10 
CONECT      O1K    1 C1K 
CONECT      C2K    3 C1K  C3K 1H2K 
CONECT      C3K    3 C2K  C4K  C11 
CONECT      C4K    3 C3K  O4K  C5K 
CONECT      O4K    1 C4K 
CONECT      C5K    3 C4K  C6K  C10 
CONECT      C6K    3 C5K  C7K 1H6K 
CONECT      C7K    3 C6K  C8K 1H7K 
CONECT      C8K    3 C7K  C9K 1H8K 
CONECT      C9K    3 C8K  C10 1H9K 
CONECT      C10    3 C1K  C5K  C9K 
CONECT      C11    4 C3K 1H11 2H11 3H11 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H2K    1 C2K 
CONECT     1H9K    1 C9K 
CONECT     1H8K    1 C8K 
CONECT     1H7K    1 C7K 
CONECT     1H6K    1 C6K 
END
HET    VK3             21
HETSYN     VK3 VITAMIN K3; 2-METHYL-1,4-NAPHTHALENEDIONE
HETNAM     VK3 MENADIONE
FORMUL      VK3    C11 H8 O2

RESIDUE   VLB    117
CONECT      C71    4 C70 1H71 2H71 3H71 
CONECT      C70    4 C71  C54 1H70 2H70 
CONECT      C54    4 C70  O72  C53  C55 
CONECT      O72    2 C54  H72 
CONECT      C55    4 C54  N56 1H55 2H55 
CONECT      C53    4 C54  C52 1H53 2H53 
CONECT      C52    4 C53  C69  C51  H52 
CONECT      C51    4 C52  C68 1H51 2H51 
CONECT      C69    4 C52  N56 1H69 2H69 
CONECT      N56    3 C55  C69  C57 
CONECT      C57    4 N56  C58 1H57 2H57 
CONECT      C58    4 C57  C59 1H58 2H58 
CONECT      C59    3 C58  C60  C67 
CONECT      C60    3 C59  C61  C65 
CONECT      C61    3 C60  C62  H61 
CONECT      C62    3 C61  C63  H62 
CONECT      C63    3 C62  C64  H63 
CONECT      C64    3 C63  C65  H64 
CONECT      C65    3 C60  C64  N66 
CONECT      N66    3 C65  C67  H66 
CONECT      C67    3 C59  N66  C68 
CONECT      C68    4 C51  C67  C73  C15 
CONECT      C73    3 C68  O74  O75 
CONECT      O74    1 C73 
CONECT      O75    2 C73  C76 
CONECT      C76    4 O75 1H76 2H76 3H76 
CONECT      C15    3 C68  C14  C16 
CONECT      C14    3 C15  C13  H14 
CONECT      C13    3 C14  C18  C12 
CONECT      C12    4 C13  C11  C2   C19 
CONECT      C19    4 C12  C5   N9   H19 
CONECT      C11    4 C12  C10 1H11 2H11 
CONECT      C10    4 C11  N9  1H10 2H10 
CONECT      N9     3 C19  C10  C8  
CONECT      C8     4 N9   C7  1H8  2H8  
CONECT      C7     3 C8   C6   H7  
CONECT      C6     3 C7   C5   H6  
CONECT      C5     4 C19  C6   C4   C20 
CONECT      C20    4 C5   C21 1H20 2H20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C4     4 C5   C3   O28  H4  
CONECT      O28    2 C4   C29 
CONECT      C29    3 O28  C30  O31 
CONECT      C30    4 C29 1H30 2H30 3H30 
CONECT      O31    1 C29 
CONECT      C3     4 C4   C2   O27  C23 
CONECT      C23    3 C3   O24  O25 
CONECT      O24    1 C23 
CONECT      O25    2 C23  C26 
CONECT      C26    4 O25 1H26 2H26 3H26 
CONECT      O27    2 C3   H27 
CONECT      C2     4 C12  C3   N1   H2  
CONECT      N1     3 C2   C18  C22 
CONECT      C22    4 N1  1H22 2H22 3H22 
CONECT      C18    3 C13  N1   C17 
CONECT      C17    3 C18  C16  H17 
CONECT      C16    3 C15  C17  O32 
CONECT      O32    2 C16  C33 
CONECT      C33    4 O32 1H33 2H33 3H33 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
CONECT     3H71    1 C71 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
CONECT      H72    1 O72 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT      H52    1 C52 
CONECT     1H69    1 C69 
CONECT     2H69    1 C69 
CONECT     1H57    1 C57 
CONECT     2H57    1 C57 
CONECT     1H58    1 C58 
CONECT     2H58    1 C58 
CONECT      H61    1 C61 
CONECT      H62    1 C62 
CONECT      H63    1 C63 
CONECT      H64    1 C64 
CONECT      H66    1 N66 
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT     1H76    1 C76 
CONECT     2H76    1 C76 
CONECT     3H76    1 C76 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT      H2     1 C2  
CONECT      H27    1 O27 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H4     1 C4  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H19    1 C19 
CONECT     1H55    1 C55 
CONECT     2H55    1 C55 
END
HET    VLB            117
HETSYN     VLB VINBLASTINE
HETNAM     VLB (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE
FORMUL      VLB    C46 H58 N4 O9

RESIDUE   VLL     18
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   CH2  HA  
CONECT      CB     4 CA   CG1  NG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CH2    3 CA   O    OH  
CONECT      OH     2 CH2  HO  
CONECT      O      1 CH2 
CONECT      NG2    3 CB  1HG2 2HG2 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 NG2 
CONECT     2HG2    1 NG2 
xxCONECT      HO     1 OH  
END
HET    VLL             18
HETSYN     VLL L-THREO-2,3-DIAMINO-BUTYRIC ACID
HETNAM     VLL (2S)-2,3-DIAMINOBUTANOIC ACID
FORMUL      VLL    C4 H10 N2 O2

RESIDUE   VLM     20
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    C    CB   HA  
CONECT      C      3 CA   O    NT  
CONECT      O      1 C   
CONECT      CB     4 CA   CG1  CG2  HB  
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      NT     3 C   1HNT 2HNT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HNT    1 NT  
CONECT     2HNT    1 NT  
END
HET    VLM             20
HETNAM     VLM VALINYLAMINE
FORMUL      VLM    C5 H12 N2 O1

RESIDUE   VMS     53
CONECT      CG2    4 CB  1HG2 2HG2 3HG2 
CONECT      CB     4 CG2  CA   HB   CG1 
CONECT      CG1    4 CB  1HG1 2HG1 3HG1 
CONECT      CA     4 CB   C    HA   N   
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   NAS  O   
CONECT      O      1 C   
CONECT      NAS    3 C    SBD  HAS 
CONECT      SBD    4 NAS  O5*  OAZ  OBC 
CONECT      OAZ    1 SBD 
CONECT      OBC    1 SBD 
CONECT      O5*    2 SBD  C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  H4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H2  
CONECT      C2*    4 C3*  O2*  H1   C1* 
CONECT      O2*    2 C2*  H2* 
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
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   H3   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      H2*    1 O2* 
CONECT      H1     1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      HAS    1 NAS 
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HB     1 CB  
CONECT     1HG2    1 CG2 
CONECT     2HG2    1 CG2 
CONECT     3HG2    1 CG2 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT      H3     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
END
HET    VMS             53
HETNAM     VMS 5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE
FORMUL      VMS    C15 H23 N7 O7 S1

RESIDUE   VNL     19
CONECT      C1     3 CO2  CO1  CC  
CONECT      CO1    3 C1   CM1  HO1 
CONECT      CO2    3 C1   CM2  HO2 
CONECT      CM1    3 CO1  CZ   HM1 
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  1HV  2HV  3HV  
CONECT      O1     1 CC  
CONECT      O2     1 CC  
CONECT      O3     2 CZ   HO3 
CONECT     1HV     1 CV  
CONECT     2HV     1 CV  
CONECT     3HV     1 CV  
CONECT      HO2    1 CO2 
CONECT      HO1    1 CO1 
CONECT      HM1    1 CM1 
CONECT      HO3    1 O3  
END
HET    VNL             19
HETNAM     VNL 4-HYDROXY-3-METHOXYBENZOATE
FORMUL      VNL    C8 H7 O4

RESIDUE   VNP     46
CONECT      O2B    2 H2B  PB  
CONECT      PB     4 O2B  O3A  O1B  N3B 
CONECT      O3A    1 PB  
CONECT      O1B    2 PB   H1B 
CONECT      N3B    3 PB   H3B  PG  
CONECT      PG     4 N3B  O2G  O1G  O1  
CONECT      O2G    1 PG  
CONECT      O1G    2 PG   H1G 
CONECT      O1     2 PG   C7  
CONECT      C7     4 O1  1H7  2H7   C12 
CONECT      C12    4 C7  1H12 2H12  C11 
CONECT      C11    3 C12  C10  S1  
CONECT      C10    3 C11  N5   CM4 
CONECT      CM4    4 C10 1HM4 2HM4 3HM4 
CONECT      S1     2 C11  C9  
CONECT      C9     3 S1   N5   H9  
CONECT      N5     3 C10  C9   C7A 
CONECT      C7A    4 N5  1H7A 2H7A  C5A 
CONECT      C5A    3 C7A  C6A  C4A 
CONECT      C6A    3 C5A  H6A  N1A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  CM2 
CONECT      CM2    4 C2A 1HM2 2HM2 3HM2 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 C5A  N3A  N4A 
CONECT      N4A    3 C4A 1H4A 2H4A 
CONECT      H2B    1 O2B 
xxCONECT      H1B    1 O1B 
CONECT      H3B    1 N3B 
xxCONECT      H1G    1 O1G 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H9     1 C9  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT      H6A    1 C6A 
CONECT     1H4A    1 N4A 
CONECT     2H4A    1 N4A 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
END
HET    VNP             46
HETSYN     VNP THIAMIN-PNP; [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)
HETSYN   2 VNP METHYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN-
HETSYN   3 VNP 5-YL]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID
HETNAM     VNP 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{
HETNAM   2 VNP [HYDROXY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL
HETNAM   3 VNP -1,3-THIAZOL-3-IUM
FORMUL      VNP    C12 H20 N5 O6 P2 S1

RESIDUE   VO3     17
CONECT      V1     4 O0   O1   O30  O3  
CONECT      O0     1 V1  
CONECT      O1     1 V1  
CONECT      O30    1 V1  
CONECT      V2     4 O2   O3   O4   O6  
CONECT      O2     1 V2  
CONECT      O3     2 V1   V2  
CONECT      O4     1 V2  
CONECT      V3     4 O5   O6   O7   O8  
CONECT      O5     1 V3  
CONECT      O6     2 V2   V3  
CONECT      O7     1 V3  
CONECT      V4     4 O11  O10  O8   O00 
CONECT      O8     2 V3   V4  
CONECT      O10    1 V4  
CONECT      O11    1 V4  
CONECT      O00    1 V4  
END
HET    VO3             17
HETNAM     VO3 TETRAMETAVANADATE
FORMUL      VO3    O13 V4

RESIDUE   VO4      5
CONECT      V      4 O1   O2   O3   O4  
CONECT      O1     1 V   
CONECT      O2     1 V   
CONECT      O3     1 V   
CONECT      O4     1 V   
END
HET    VO4              5
HETNAM     VO4 VANADATE ION
FORMUL      VO4    O4 V1 3-

RESIDUE   VOL     20
CONECT      N      31HN   CA  2HN  
CONECT      CA     4 N    HA   CB   CH2 
CONECT      CB     4 CA   HB   CG1  CG2 
CONECT      CG1    4 CB   HG1  HG2  HG3 
CONECT      CG2    4 CB   H21  H22  H23 
CONECT      CH2    4 CA   HH1  HH2  OH  
CONECT      OH     2 CH2  HH  
CONECT     1HN     1 N   
CONECT      HA     1 CA  
CONECT      HB     1 CB  
CONECT      HG1    1 CG1 
CONECT      HG2    1 CG1 
CONECT      HG3    1 CG1 
CONECT      HH1    1 CH2 
CONECT      HH2    1 CH2 
CONECT      HH     1 OH  
CONECT      H21    1 CG2 
CONECT      H22    1 CG2 
CONECT      H23    1 CG2 
CONECT     2HN     1 N   
END
HET    VOL             20
HETNAM     VOL L-VALINOL
FORMUL      VOL    C5 H13 N1 O1

RESIDUE   VPR     27
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C4     4 C5   C3  1H4  2H4  
CONECT      C3     4 C4   C2  1H3  2H3  
CONECT      C2     4 C3   C3A  C1   H2  
CONECT      C3A    4 C2   C4A 1H3A 2H3A 
CONECT      C4A    4 C3A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A 1H5A 2H5A 3H5A 
CONECT      C1     3 C2   N    O   
CONECT      N      3 C1  1HN  2HN  
CONECT      O      1 C1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     3H5A    1 C5A 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
END
HET    VPR             27
HETSYN     VPR VALPROMIDE
HETNAM     VPR 2-PROPYLPENTANAMIDE
FORMUL      VPR    C8 H17 N1 O1

RESIDUE   VR1     57
CONECT      C1     3 C6   O5   C2  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   O5   C8  
CONECT      O5     2 C1   C4  
CONECT      C6     4 C1   C7  1H6  2H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     3 C4   C9  1H8  
CONECT      C9     3 C8   C10  S13 
CONECT      C10    3 C9   O14  N11 
CONECT      N11    2 C10  C12 
CONECT      C12    3 N11  S13  N15 
CONECT      S13    2 C9   C12 
CONECT      O14    1 C10 
CONECT      N15    3 C12  C16 HN15 
CONECT      C16    4 N15  C21  C17  H16 
CONECT      C17    3 C16  O18  N19 
CONECT      O18    1 C17 
CONECT      N19    3 C17  S20 HN19 
CONECT      S20    4 N19  O29  C30  O28 
CONECT      C21    3 C16  C22  C26 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  F    C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C21  C25  H26 
CONECT      F      1 C24 
CONECT      O28    1 S20 
CONECT      O29    1 S20 
CONECT      C30    3 S20  C31  C35 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C31  C33  H32 
CONECT      C33    3 C32  N36  C34 
CONECT      C34    3 C33  C35  H34 
CONECT      C35    3 C30  C34  H35 
CONECT      N36    3 C33  O37  O38 
CONECT      O37    1 N36 
CONECT      O38    1 N36 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     HN15    1 N15 
CONECT      H16    1 C16 
CONECT     HN19    1 N19 
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 
END
HET    VR1             57
HETNAM     VR1 (2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,
HETNAM   2 VR1 5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N
HETNAM   3 VR1 -[(4-NITROPHENYL)SULFONYL]ACETAMIDE
FORMUL      VR1    C24 H19 N4 O7 F1 S2

RESIDUE   VRS    109
CONECT      N1     3 C1   C38  HN1 
CONECT      C1     4 N1   C3   C2   H1  
CONECT      C2     3 C1   N2   O1  
CONECT      O1     1 C2  
CONECT      C3     4 C1   C4  1H3  2H3  
CONECT      C4     4 C3  1H4  2H4  3H4  
CONECT      N2     3 C2   C9   C5  
CONECT      C5     4 N2   C6   C7   H5  
CONECT      C6     3 C5   N3   O2  
CONECT      O2     1 C6  
CONECT      C7     4 C5   C8  1H7  2H7  
CONECT      C8     4 C7   C9  1H8  2H8  
CONECT      C9     4 N2   C8  1H9  2H9  
CONECT      N3     3 C6   C10  C12 
CONECT      C10    4 N3   C11  C13  H2  
CONECT      C11    3 C10  N5   O3  
CONECT      O3     1 C11 
CONECT      C12    4 N3  1H12 2H12 3H12 
CONECT      C13    4 C10  C14 1H13 2H13 
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      N5     3 C11  C24  C22 
CONECT      C22    4 N5   C23  C27  H22 
CONECT      C23    3 C22  N6   O4  
CONECT      O4     1 C23 
CONECT      C24    4 N5   C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    3 C25  C27  O5  
CONECT      C27    4 C22  C26 1H27 2H27 
CONECT      O5     1 C26 
CONECT      N6     3 C23  C28  HN6 
CONECT      C28    4 N6   C29  C30  H28 
CONECT      C29    3 C28  O7   O6  
CONECT      O6     1 C29 
CONECT      C30    3 C28  C35  C31 
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      O7     2 C29  C36 
CONECT      C36    4 O7   C37  C39  H36 
CONECT      C37    4 C36  C38  N7   H37 
CONECT      C38    3 N1   C37  O8  
CONECT      O8     1 C38 
CONECT      C39    4 C36 1H39 2H39 3H39 
CONECT      N7     3 C37  C40  HN7 
CONECT      C40    3 N7   O9   C41 
CONECT      O9     1 C40 
CONECT      C41    3 C40  N8   C45 
CONECT      N8     2 C41  C42 
CONECT      C42    3 N8   C43  H42 
CONECT      C43    3 C42  C44  H43 
CONECT      C44    3 C43  C45  H44 
CONECT      C45    3 C41  C44  O10 
CONECT      O10    2 C45  H10 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     3H4     1 C4  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H1     1 C1  
CONECT      HN1    1 N1  
CONECT      H37    1 C37 
CONECT      HN7    1 N7  
CONECT      H42    1 C42 
CONECT      H43    1 C43 
CONECT      H44    1 C44 
CONECT      H10    1 O10 
CONECT      H36    1 C36 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT      H28    1 C28 
CONECT      HN6    1 N6  
CONECT      H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H2     1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H33    1 C33 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
END
HET    VRS            109
HETSYN     VRS N-[(6R,9S,10R,13S,15AS,22S,24AS)-22-BENZYL-6-ETHYL-10,
HETSYN   2 VRS 23-DIMETHYL-5,8,12,15,17,21,24-HEPTAOXO-13-
HETSYN   3 VRS PHENYLDOCOSAHYDRO-12H-PYRIDO[2,1-F]PYRROLO[2,1-L][1,4,
HETSYN   4 VRS 7,10,13,16]OXAPENTAAZACYCLONONADECIN-9-YL]-3-
HETSYN   5 VRS HYDROXYPYRIDINE-2-CARBOXAMIDE
HETNAM     VRS VIRGINIAMYCIN S1
FORMUL      VRS    C43 H49 N7 O10

RESIDUE   VRV     34
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   O22 
CONECT      C4     3 C3   C5   C7  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5  BR23 
CONECT      C7     3 C4   C12  N8  
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   C10  O21 
CONECT      C10    3 C9   C11  C19 
CONECT      C11    3 C10  C13  C12 
CONECT      C12    3 C7   C11  H12 
CONECT      C13    3 C11  C18  C14 
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    2 C10  N20 
CONECT      N20    1 C19 
CONECT      O21    1 C9  
CONECT      O22    2 C3  HO22 
CONECT     BR23    1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      HN8    1 N8  
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     HO22    1 O22 
END
HET    VRV             34
HETNAM     VRV 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-
HETNAM   2 VRV DIHYDROPYRIDINE-3-CARBONITRILE
FORMUL      VRV    C18 H11 N2 O2 BR1

RESIDUE   VRX     41
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   F   
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   C8  
CONECT      F      1 C3  
CONECT      C8     4 C6   N12  C9   H8  
CONECT      C9     3 C8   O10  O11 
CONECT      O10    1 C9  
CONECT      O11    2 C9   H11 
CONECT      N12    3 C8   C13  H12 
CONECT      C13    3 N12  S14  N17 
CONECT      S14    2 C13  C15 
CONECT      C15    3 S14  C19  C16 
CONECT      C16    3 C15  N17  O18 
CONECT      N17    2 C13  C16 
CONECT      O18    1 C16 
CONECT      C19    3 C15  C20  H19 
CONECT      C20    3 C19  C21  O24 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C25  O24 
CONECT      O24    2 C20  C23 
CONECT      C25    4 C23  C26 1H25 2H25 
CONECT      C26    4 C25 1H26 2H26 3H26 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H22    1 C22 
CONECT      H21    1 C21 
CONECT      H19    1 C19 
CONECT      H12    1 N12 
CONECT      H8     1 C8  
xxCONECT      H11    1 O11 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H2     1 C2  
CONECT      H1     1 C1  
END
HET    VRX             41
HETNAM     VRX (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-
HETNAM   2 VRX DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC
HETNAM   3 VRX ACID
FORMUL      VRX    C18 H15 N2 O4 F1 S1

RESIDUE   VS1     77
CONECT      N1     3 H1   C3   C2  
CONECT      C3     4 N1   C12  C11 1H3  
CONECT      C12    4 C3   C14 1H12 2H12 
CONECT      C14    3 C12  C15  C19 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C14  C18 1H19 
CONECT      C11    3 C3   N20  O13 
CONECT      N20    3 C11  H2   C21 
CONECT      C21    4 N20  C23  C22 1H21 
CONECT      C23    4 C21  C24 1H23 2H23 
CONECT      C24    4 C23  C29 1H24 2H24 
CONECT      C29    3 C24  C30  C34 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 C30  C32 1H31 
CONECT      C32    3 C31  C33 1H32 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C29  C33 1H34 
CONECT      C25    4 S26  C22 1H25 2H25 
CONECT      S26    4 C25  C35  O36  O35 
CONECT      C35    3 S26  C36  C40 
CONECT      C36    3 C35  C37 1H36 
CONECT      C37    3 C36  C38 2H37 
CONECT      C38    3 C37  C39 1H38 
CONECT      C39    3 C38  C40 1H39 
CONECT      C40    3 C35  C39 1H40 
CONECT      O36    1 S26 
CONECT      O35    1 S26 
CONECT      O13    1 C11 
CONECT      C2     3 N1   O10  N4  
CONECT      O10    1 C2  
CONECT      N4     3 C2   C5   C9  
CONECT      C5     4 N4   C6  1H5  2H5  
CONECT      C6     4 C5   O7  1H6  2H6  
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7   C9  1H8  2H8  
CONECT      C9     4 N4   C8  1H9  2H9  
CONECT      C22    4 C21  C25 1H22 2H22 
CONECT      H1     1 N1  
CONECT      H2     1 N20 
CONECT     1H36    1 C36 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     1H39    1 C39 
CONECT     1H40    1 C40 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H23    1 C23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H30    1 C30 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT     1H15    1 C15 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H21    1 C21 
CONECT     1H3     1 C3  
END
HET    VS1             77
HETNAM     VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]
HETNAM   2 VS1 -5- PHENYL-PENTANE-1-SULFONYLBENZENE
FORMUL      VS1    C31 H37 N3 O5 S1

RESIDUE   VS2     81
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      C7     4 C1   O1  1H7  2H7  
CONECT      O1     2 C7   C8  
CONECT      C8     3 O1   O2   N1  
CONECT      O2     1 C8  
CONECT      N1     3 C8   C9  1HN1 
CONECT      C9     4 N1   C10  C17 1H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  C16 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C11  C15 1H16 
CONECT      C17    3 C9   O3   N2  
CONECT      O3     1 C17 
CONECT      N2     3 C17  C18 1HN2 
CONECT      C18    4 N2   C19  C27 1H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    3 C20  C22  C26 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C21  C25 1H26 
CONECT      C28    4 S1   C27 1H28 2H28 
CONECT      S1     4 C28  O4   O5   C29 
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      C29    4 S1   C30 1H29 2H29 
CONECT      C30    3 C29  C31  C35 
CONECT      C31    3 C30  C32 1H31 
CONECT      C32    3 C31  C33 1H32 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C30  C34 1H35 
CONECT      C27    4 C18  C28 1H27 2H27 
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1HN1    1 N1  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1HN2    1 N2  
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     1H33    1 C33 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
END
HET    VS2             81
HETNAM     VS2 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-
HETNAM   2 VS2 PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE
FORMUL      VS2    C35 H38 N2 O5 S1

RESIDUE   VS3     81
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3  1H2  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C1   C5  1H6  
CONECT      C7     4 C1   O1  1H7  2H7  
CONECT      O1     2 C7   C8  
CONECT      C8     3 O1   O2   N1  
CONECT      O2     1 C8  
CONECT      N1     3 C8   C9  1HN1 
CONECT      C9     4 N1   C10  C17 1H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  C16 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C11  C15 1H16 
CONECT      C17    3 C9   O3   N2  
CONECT      O3     1 C17 
CONECT      N2     3 C17  C18 1HN2 
CONECT      C18    4 N2   C19  C27 1H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    3 C20  C22  C26 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C21  C25 1H26 
CONECT      C28    4 S1   C27 1H28 2H28 
CONECT      S1     4 C28  O4   O5   O29 
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      O29    2 S1   C30 
CONECT      C30    3 O29  C31  C35 
CONECT      C31    3 C30  C32 1H31 
CONECT      C32    3 C31  C33 1H32 
CONECT      C33    3 C32  N3   C34 
CONECT      N3     3 C33  O8   O9  
CONECT      O8     1 N3  
CONECT      O9     1 N3  
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C30  C34 1H35 
CONECT      C27    4 C18  C28 1H27 2H27 
CONECT     1H6     1 C6  
CONECT     1H5     1 C5  
CONECT     1H4     1 C4  
CONECT     1H3     1 C3  
CONECT     1H2     1 C2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1HN1    1 N1  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1HN2    1 N2  
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H31    1 C31 
CONECT     1H32    1 C32 
CONECT     1H34    1 C34 
CONECT     1H35    1 C35 
END
HET    VS3             81
HETNAM     VS3 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-
HETNAM   2 VS3 PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
FORMUL      VS3    C34 H35 N3 O8 S1

RESIDUE   VS4     87
CONECT      C8     3 N3   O2   N1  
CONECT      N3     3 C8   C39  C48 
CONECT      C39    4 N3   C40 1H39 2H39 
CONECT      C40    4 C39  N4  1H40 2H40 
CONECT      N4     3 C40  C33  C49 
CONECT      C33    4 N4  1H33 2H33 3H33 
CONECT      C49    4 N4   C48 1H49 2H49 
CONECT      C48    4 N3   C49 1H48 2H48 
CONECT      O2     1 C8  
CONECT      N1     3 C8   C9  1HN1 
CONECT      C9     4 N1   C10  C17 1H9  
CONECT      C10    4 C9   C11 1H10 2H10 
CONECT      C11    3 C10  C12  C16 
CONECT      C12    3 C11  C13 1H12 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14  C16 1H15 
CONECT      C16    3 C11  C15 1H16 
CONECT      C17    3 C9   O3   N2  
CONECT      O3     1 C17 
CONECT      N2     3 C17  C18 1HN2 
CONECT      C18    4 N2   C19  C27 1H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    4 C19  C21 1H20 2H20 
CONECT      C21    3 C20  C22  C26 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C24  C26 1H25 
CONECT      C26    3 C21  C25 1H26 
CONECT      C28    4 S1   C27 1H28 2H28 
CONECT      S1     4 C28  N5   O4   O5  
CONECT      N5     3 S1   O6  1HN5 
CONECT      O6     2 N5   C34 
CONECT      C34    4 O6   C41 1H34 2H34 
CONECT      C41    3 C34  C42  C46 
CONECT      C42    3 C41  C43 1H42 
CONECT      C43    3 C42  C44 1H43 
CONECT      C44    3 C43  C45 1H44 
CONECT      C45    3 C44  C46 1H45 
CONECT      C46    3 C41  C45 1H46 
CONECT      O4     1 S1  
CONECT      O5     1 S1  
CONECT      C27    4 C18  C28 1H27 2H27 
CONECT     1H12    1 C12 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1HN2    1 N2  
CONECT     1H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H45    1 C45 
CONECT     1H46    1 C46 
CONECT     1H44    1 C44 
CONECT     1H43    1 C43 
CONECT     1H42    1 C42 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT     1HN1    1 N1  
CONECT     1H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1HN5    1 N5  
END
HET    VS4             87
HETNAM     VS4 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-
HETNAM   2 VS4 AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE
FORMUL      VS4    C33 H43 N5 O5 S1

RESIDUE   VSC     79
CONECT      C1     4 C9   C2  1H1  2H1  
CONECT      C9     4 C1   C32  N10 1H9  
CONECT      C32    4 C9   C33 1H32 2H32 
CONECT      C33    4 C32  S34 1H33 2H33 
CONECT      S34    4 C33  O37  O36  O35 
CONECT      O37    1 S34 
CONECT      O36    1 S34 
CONECT      O35    2 S34  C36 
CONECT      N10    3 C9   C11  H10 
CONECT      C11    3 N10  O12  C13 
CONECT      O12    1 C11 
CONECT      C13    4 C11  N21  C14 1H13 
CONECT      N21    3 C13  C22  H21 
CONECT      C22    3 N21  O24  O23 
CONECT      O24    2 C22  C25 
CONECT      C25    4 O24  C26 1H25 2H25 
CONECT      C26    3 C25  C27  C31 
CONECT      C27    3 C26  C28 1H27 
CONECT      C28    3 C27  C29 1H28 
CONECT      C29    3 C28  C30 1H29 
CONECT      C30    3 C29  C31 1H30 
CONECT      C31    3 C26  C30 1H31 
CONECT      O23    1 C22 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    3 C14  C16  C20 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C16  C18 1H17 
CONECT      C18    3 C17  C19 1H18 
CONECT      C19    3 C18  C20 1H19 
CONECT      C20    3 C15  C19 1H20 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 C4   C6  1H5  
CONECT      C6     3 C5   C7  1H6  
CONECT      C7     3 C6   C8  1H7  
CONECT      C8     3 C3   C7  1H8  
CONECT      C36    3 O35  C37  C41 
CONECT      C37    3 C36 1H37  C38 
CONECT      C38    3 C37 1H38  C39 
CONECT      C39    3 C38  C40 1H39 
CONECT      C40    3 C39  C41 1H40 
CONECT      C41    3 C36  C40 1H41 
CONECT     1H31    1 C31 
CONECT     1H30    1 C30 
CONECT     1H29    1 C29 
CONECT     1H28    1 C28 
CONECT     1H27    1 C27 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H21    1 N21 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H20    1 C20 
CONECT     1H19    1 C19 
CONECT     1H18    1 C18 
CONECT     1H17    1 C17 
CONECT     1H16    1 C16 
CONECT      H10    1 N10 
CONECT     1H9     1 C9  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H4     1 C4  
CONECT     1H5     1 C5  
CONECT     1H6     1 C6  
CONECT     1H7     1 C7  
CONECT     1H8     1 C8  
CONECT     1H37    1 C37 
CONECT     1H38    1 C38 
CONECT     1H39    1 C39 
CONECT     1H40    1 C40 
CONECT     1H41    1 C41 
END
HET    VSC             79
HETSYN     VSC WRR-204
HETNAM     VSC N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-
HETNAM   2 VSC PHENYL-PENTANE-1-SULFONIC ACID PHENYL ESTER
FORMUL      VSC    C34 H36 N2 O6 S1

RESIDUE   VSO     10
CONECT      O1     2 S2   HO1 
CONECT      S2     4 O1   C3   O8   O9  
CONECT      C3     3 S2   C4   H3  
CONECT      C4     3 C3  1H4  2H4  
CONECT      O8     1 S2  
CONECT      O9     1 S2  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
END
HET    VSO             10
HETNAM     VSO VINYLSULPHONIC ACID
FORMUL      VSO    C2 H4 O3 S1

RESIDUE   VTQ     82
CONECT      O3     2 H3   C9  
CONECT      C9     4 O3   C14  C11  C15 
CONECT      C14    4 C9  1H14 2H14 3H14 
CONECT      C11    4 C9   C10 1H11 2H11 
CONECT      C10    4 C11  C3  1H10 2H10 
CONECT      C3     3 C10  C2   C4  
CONECT      C2     3 C3   C8   C7  
CONECT      C8     4 C2  1H8C 2H8C 3H8C 
CONECT      C4     3 C3   O1   C5  
CONECT      O1     1 C4  
CONECT      C5     3 C4   C12  C6  
CONECT      C12    4 C5  1H12 2H12 3H12 
CONECT      C6     3 C5   C13  C7  
CONECT      C13    4 C6  1H13 2H13 3H13 
CONECT      C7     3 C2   C6   O2  
CONECT      O2     1 C7  
CONECT      C15    4 C9   C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19  C20  H18 
CONECT      C19    4 C18 1H19 2H19 3H19 
CONECT      C20    4 C18  C21 1H20 2H20 
CONECT      C21    4 C20  C22 1H21 2H21 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C1   C24  H23 
CONECT      C1     4 C23 1H1C 2H1C 3H1C 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26 1H25 2H25 
CONECT      C26    4 C25  C27 1H26 2H26 
CONECT      C27    4 C26  C28  C29  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C29    4 C27 1H29 2H29 3H29 
CONECT      H3     1 O3  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H8C    1 C8  
CONECT     2H8C    1 C8  
CONECT     3H8C    1 C8  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     3H1C    1 C1  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
END
HET    VTQ             82
HETNAM     VTQ RRR-ALPHA-TOCOPHERYLQUINONE
FORMUL      VTQ    C29 H50 O3

RESIDUE   VX      14
CONECT      P1     3 O1   O2   C1  
CONECT      O1     1 P1  
CONECT      O2     2 P1   C2  
CONECT      C1     4 P1  1H   2H   3H   
CONECT      C2     4 O2   C3  1H2  2H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT     1H      1 C1  
CONECT     2H      1 C1  
CONECT     3H      1 C1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
END
HET    VX              14
HETNAM     VX  O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      VX     C3 H8 O2 P1

RESIDUE   VX6     61
CONECT      N1     3 C6   C7   C2  
CONECT      C2     4 N1  1H2  2H2   C3  
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C8   C5  
CONECT      C5     4 N4  1H5  2H5   C6  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      C7     4 N1  1H7  2H7  3H7  
CONECT      C8     3 N4   C9   N13 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   N14  N11 
CONECT      N11    2 C10  C12 
CONECT      C12    3 N11  N13  S23 
CONECT      N13    2 C8   C12 
CONECT      N14    3 C10  C15  H14 
CONECT      C15    3 N14  C17  N20 
CONECT      C17    3 C15  C18  H17 
CONECT      C18    3 C17  N19  C21 
CONECT      N19    2 C18  N20 
CONECT      N20    3 C15  N19  H20 
CONECT      C21    4 C18 1H21 2H21 3H21 
CONECT      S23    2 C12  C24 
CONECT      C24    3 S23  C29  C25 
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C26  C28  N30 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C24  C28  H29 
CONECT      N30    3 C27  H30  C31 
CONECT      C31    3 N30  O32  C33 
CONECT      O32    1 C31 
CONECT      C33    4 C31  H33  C35  C34 
CONECT      C34    4 C33  C35 1H34 2H34 
CONECT      C35    4 C33  C34 1H35 2H35 
CONECT      H20    1 N20 
CONECT      H17    1 C17 
CONECT      H14    1 N14 
CONECT      H9     1 C9  
CONECT      H29    1 C29 
CONECT      H28    1 C28 
CONECT      H30    1 N30 
CONECT      H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
END
HET    VX6             61
HETNAM     VX6 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-
HETNAM   2 VX6 1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-
HETNAM   3 VX6 YLSULFANYL]-PHENYL}-AMIDE
FORMUL      VX6    C23 H28 N8 O1 S1

RESIDUE   VXA      7
CONECT      P1     3 O1   O2   C1  
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      C1     4 P1  1H1  2H1  3H1  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
END
HET    VXA              7
HETNAM     VXA METHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      VXA    C1 H3 O2 P1 1-

RESIDUE   VXR     43
CONECT      C1     3 C2   O5   C6  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C8   O5  
CONECT      O5     2 C1   C4  
CONECT      C6     4 C1   C7  1H6  2H6  
CONECT      C7     4 C6  1H7  2H7  3H7  
CONECT      C8     3 C4   C9   H8  
CONECT      C9     3 C8   S10  C13 
CONECT      S10    2 C9   C11 
CONECT      C11    3 S10  N14  N12 
CONECT      N12    2 C11  C13 
CONECT      C13    3 C9   N12  O28 
CONECT      N14    3 C11  C15 HN14 
CONECT      C15    4 N14  C17  C16  H15 
CONECT      C16    3 C15  C26  C22 
CONECT      C17    3 C15  N21  N18 
CONECT      N18    3 C17  N19 HN18 
CONECT      N19    2 N18  N20 
CONECT      N20    2 N19  N21 
CONECT      N21    2 C17  N20 
CONECT      C22    3 C16  C23  H22 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C23  C25  F   
CONECT      C25    3 C24  C26  H25 
CONECT      C26    3 C16  C25  H26 
CONECT      F      1 C24 
CONECT      O28    1 C13 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT      H8     1 C8  
CONECT     HN14    1 N14 
CONECT      H15    1 C15 
CONECT     HN18    1 N18 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
END
HET    VXR             43
HETNAM     VXR (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-
HETNAM   2 VXR FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-
HETNAM   3 VXR THIAZOL-4(5H)-ONE
FORMUL      VXR    C18 H15 N6 O2 F1 S1

RESIDUE   W        1
CONECT      W      0
END
HET    W                1
HETNAM     W   TUNGSTEN ION
FORMUL      W      W1 6+

RESIDUE   W01     45
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   CM3  C4  
CONECT      CM3    4 C3  1HM3 2HM3 3HM3 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  O1B 1H3C 2H3C 
CONECT      O1B    2 C3C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  CM2  C3B 
CONECT      CM2    4 C2B 1HM2 2HM2 3HM2 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  CM6 
CONECT      CM6    4 C6B 1HM6 2HM6 3HM6 
CONECT      C2A    3 C4B  N1A  N3A 
CONECT      N1A    2 C2A  N5A 
CONECT      N3A    2 C2A  N4A 
CONECT      N4A    3 N3A  N5A  CM4 
CONECT      CM4    4 N4A 1HM4 2HM4 3HM4 
CONECT      N5A    2 N1A  N4A 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT      H4     1 C4  
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
END
HET    W01             45
HETSYN     W01 WIN61209
HETNAM     W01 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-
HETNAM   2 W01 [2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL
FORMUL      W01    C17 H21 N5 O2

RESIDUE   W02     45
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   CM3  C4  
CONECT      CM3    4 C3  1HM3 2HM3 3HM3 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  O1B 1H3C 2H3C 
CONECT      O1B    2 C3C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  CM2  C3B 
CONECT      CM2    4 C2B 1HM2 2HM2 3HM2 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  N2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  CM6 
CONECT      CM6    4 C6B 1HM6 2HM6 3HM6 
CONECT      N2A    3 C4B  N1A  N3A 
CONECT      N1A    2 N2A  N5A 
CONECT      N3A    2 N2A  C4A 
CONECT      C4A    3 N3A  CM4  N5A 
CONECT      CM4    4 C4A 3HM4 2HM4 1HM4 
CONECT      N5A    2 N1A  C4A 
CONECT     3HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     1HM3    1 CM3 
CONECT      H4     1 C4  
CONECT     2H1C    1 C1C 
CONECT     1H1C    1 C1C 
CONECT     2H2C    1 C2C 
CONECT     1H2C    1 C2C 
CONECT     2H3C    1 C3C 
CONECT     1H3C    1 C3C 
CONECT     3HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM2    1 CM2 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT     3HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     1HM6    1 CM6 
CONECT     3HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     1HM4    1 CM4 
END
HET    W02             45
HETSYN     W02 WIN68934
HETNAM     W02 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-
HETNAM   2 W02 [4-METHYL-2H-TETRAZOL-2-YL]-PHENOL
FORMUL      W02    C17 H21 N5 O2

RESIDUE   W03     46
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   CM3  C4  
CONECT      CM3    4 C3  3HM3 2HM3 1HM3 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 2H1C 1H1C 
CONECT      C2C    4 C1C  C3C 2H2C 1H2C 
CONECT      C3C    4 C2C  O1B 2H3C 1H3C 
CONECT      O1B    2 C3C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  CM2  C3B 
CONECT      CM2    4 C2B 3HM2 2HM2 1HM2 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  CM6 
CONECT      CM6    4 C6B 3HM6 2HM6 1HM6 
CONECT      C2A    3 C4B  C1A  N3A 
CONECT      C1A    3 C2A  O5A  H1A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N3A  CM4  O5A 
CONECT      CM4    4 C4A 3HM4 2HM4 1HM4 
CONECT      O5A    2 C1A  C4A 
CONECT     3HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     1HM3    1 CM3 
CONECT      H4     1 C4  
CONECT     2H1C    1 C1C 
CONECT     1H1C    1 C1C 
CONECT     2H2C    1 C2C 
CONECT     1H2C    1 C2C 
CONECT     2H3C    1 C3C 
CONECT     1H3C    1 C3C 
CONECT     3HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     1HM2    1 CM2 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT     3HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     1HM6    1 CM6 
CONECT      H1A    1 C1A 
CONECT     3HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     1HM4    1 CM4 
END
HET    W03             46
HETSYN     W03 WIN65099
HETNAM     W03 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-
HETNAM   2 W03 [2-METHYL-4-ISOXAZOLYL]-PHENOL
FORMUL      W03    C19 H22 N2 O3

RESIDUE   W05     42
CONECT      C1     3 C2   O19  O20 
CONECT      C2     4 C1   C3   N14  H2  
CONECT      C3     4 C2   C4  1H3C 2H3C 
CONECT      C4     4 C3   C7  1H4C 2H4C 
CONECT      C7     4 C4   C10 1H7C 2H7C 
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  1H14 2H14 
CONECT      O15    1 C10 
CONECT      C16    4 C12  S17 1H16 2H16 
CONECT      S17    1 C16 
CONECT      O18    1 C13 
CONECT      O19    2 C1   H19 
CONECT      O20    1 C1  
CONECT      N29    3 C13  C30  H29 
CONECT      C30    4 N29  C31  C32  H30 
CONECT      C31    3 C30  O42  O43 
CONECT      C32    4 C30 1H32 2H32 3H32 
CONECT      O42    1 C31 
CONECT      O43    2 C31  H43 
CONECT      H2     1 C2  
xxCONECT      H19    1 O19 
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H11    1 N11 
CONECT      H12    1 C12 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H29    1 N29 
CONECT      H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
xxCONECT      H43    1 O43 
END
HET    W05             42
HETNAM     W05 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE
FORMUL      W05    C12 H20 N3 O6 S1

RESIDUE   W11     45
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   CM3  C4  
CONECT      CM3    4 C3  1HM3 2HM3 3HM3 
CONECT      C4     3 C3   C5  1H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  O1B 1H3C 2H3C 
CONECT      O1B    2 C3C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  CM2  C3B 
CONECT      CM2    4 C2B 1HM2 2HM2 3HM2 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  CM6 
CONECT      CM6    4 C6B 1HM6 2HM6 3HM6 
CONECT      C2A    3 C4B  N1A  N3A 
CONECT      N1A    2 C2A  O1A 
CONECT      N3A    2 C2A  C3A 
CONECT      C3A    3 N3A  CM4  O1A 
CONECT      CM4    4 C3A  F1   F2   F3  
CONECT      O1A    2 N1A  C3A 
CONECT      F1     1 CM4 
CONECT      F2     1 CM4 
CONECT      F3     1 CM4 
CONECT     1HM3    1 CM3 
CONECT     2HM3    1 CM3 
CONECT     3HM3    1 CM3 
CONECT     1H4     1 C4  
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1HM6    1 CM6 
CONECT     2HM6    1 CM6 
CONECT     3HM6    1 CM6 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT      H5B    1 C5B 
CONECT      H3B    1 C3B 
END
HET    W11             45
HETSYN     W11 WIN63843
HETNAM     W11 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]
HETNAM   2 W11 -PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE
FORMUL      W11    C18 H18 N3 O3 F3

RESIDUE   W2X     50
CONECT      O43    2 C31  H43 
CONECT      C31    3 O43  O42  C30 
CONECT      O42    1 C31 
CONECT      C30    4 C31  O29  C32  H30 
CONECT      O29    2 C30  C13 
CONECT      C13    3 O29  O18  C12 
CONECT      O18    1 C13 
CONECT      C12    4 C13  C16  N11  H12 
CONECT      C16    3 C12  S17  C25 
CONECT      S17    2 C16  HS  
CONECT      C25    3 C16 1H25 2H25 
CONECT      N11    3 C12  C10  H11 
CONECT      C10    3 N11  O15  C7  
CONECT      O15    1 C10 
CONECT      C7     4 C10  C4  1H7C 2H7C 
CONECT      C4     4 C7   C3  1H4C 2H4C 
CONECT      C3     4 C4   C2  1H3C 2H3C 
CONECT      C2     4 C3   N14  C1   H2  
CONECT      N14    3 C2  1H14 2H14 
CONECT      C1     3 C2   O20  O19 
CONECT      O20    1 C1  
CONECT      O19    2 C1   H19 
CONECT      C32    4 C30  C37  C33  H32 
CONECT      C37    4 C32  O31 1H37 2H37 
CONECT      C33    4 C32 1H33 2H33 3H33 
CONECT      O31    2 C37  H31 
CONECT      HS     1 S17 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H43    1 O43 
CONECT      H30    1 C30 
CONECT      H32    1 C32 
CONECT      H12    1 C12 
CONECT      H11    1 N11 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H3C    1 C3  
CONECT     2H3C    1 C3  
CONECT      H2     1 C2  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
xxCONECT      H19    1 O19 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H31    1 O31 
END
HET    W2X             50
HETNAM     W2X N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-
HETNAM   2 W2X METHYLPROPYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-
HETNAM   3 W2X 6-OXO-L-LYSINE
FORMUL      W2X    C15 H24 N2 O8 S1

RESIDUE   W33     45
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   C31  C4  
CONECT      C31    4 C3  1H31 2H31 3H31 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  O1B 1H5C 2H5C 
CONECT      O1B    2 C5C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B CL1  
CONECT     CL1     1 C6B 
CONECT      C2A    3 C4B  N3A  O1A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT      H4     1 C4  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
END
HET    W33             45
HETSYN     W33 COMPOUND VII
HETNAM     W33 5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)
HETNAM   2 W33 PENTYL)-3-METHYL ISOXAZOLE
FORMUL      W33    C18 H21 N2 O3 CL1

RESIDUE   W35     45
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   C31  C4  
CONECT      C31    4 C3  1H31 2H31 3H31 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  O1B 1H5C 2H5C 
CONECT      O1B    2 C5C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  H6B 
CONECT      C2A    3 C4B  N3A  O1A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT      H4     1 C4  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
END
HET    W35             45
HETSYN     W35 WIN VI; WIN 52035
HETNAM     W35 5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-
HETNAM   2 W35 METHYL ISOXAZOLE
FORMUL      W35    C18 H22 N2 O3

RESIDUE   W37     58
CONECT      C3A    3 C2A 1H3A 2H3A 
CONECT      C2A    3 C3A  C1A  H2A 
CONECT      C1A    4 C2A  N1  1H1A 2H1A 
CONECT      N1     3 C1A  C1B  C1E 
CONECT      C1B    4 N1   C2B 1H1B 2H1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B 1H3B 2H3B 
CONECT      C4B    4 C3B  C5B 1H4B 2H4B 
CONECT      C5B    4 C4B  C6B 1H5B 2H5B 
CONECT      C6B    4 C5B  O   1H6B 2H6B 
CONECT      O      2 C6B  C6C 
CONECT      C3C    3 C4C  N2C  H30 
CONECT      C6C    3 O    C7C  C5C 
CONECT      C4C    3 C3C  C4P  H40 
CONECT      C7C    3 C6C  C8C  H7C 
CONECT      C8C    3 C7C  C8P  H7P 
CONECT      N2C    2 C3C  C1C 
CONECT      C1C    3 N2C  C8P  C1D 
CONECT      C8P    3 C8C  C1C  C4P 
CONECT      C4P    3 C4C  C8P  C5C 
CONECT      C5C    3 C6C  C4P  H5C 
CONECT      C1D    3 C1C  C2D  C6D 
CONECT      C2D    3 C1D  C3D  H6D 
CONECT      C3D    3 C2D  C4D  H5D 
CONECT      C4D    3 C3D  C5D BR29 
CONECT      C5D    3 C4D  C6D  H3D 
CONECT      C6D    3 C1D  C5D  H2D 
CONECT     BR29    1 C4D 
CONECT      C1E    4 N1  1H1F 2H1F 3H1F 
CONECT     1H3A    1 C3A 
CONECT     2H3A    1 C3A 
CONECT      H2A    1 C2A 
CONECT     1H1A    1 C1A 
CONECT     2H1A    1 C1A 
CONECT     1H1B    1 C1B 
CONECT     2H1B    1 C1B 
CONECT     1H1F    1 C1E 
CONECT     2H1F    1 C1E 
CONECT     3H1F    1 C1E 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H3B    1 C3B 
CONECT     2H3B    1 C3B 
CONECT     1H4B    1 C4B 
CONECT     2H4B    1 C4B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H6B    1 C6B 
CONECT     2H6B    1 C6B 
CONECT      H30    1 C3C 
CONECT      H40    1 C4C 
CONECT      H7C    1 C7C 
CONECT      H5C    1 C5C 
CONECT      H7P    1 C8C 
CONECT      H6D    1 C2D 
CONECT      H2D    1 C6D 
CONECT      H5D    1 C3D 
CONECT      H3D    1 C5D 
END
HET    W37             58
HETNAM     W37 N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-
HETNAM   2 W37 METHYLPROP-2-EN-1-AMINE
FORMUL      W37    C25 H29 N2 O1 BR1

RESIDUE   W42     57
CONECT      O1D    2 C2D 1HOD 
CONECT      C2D    4 O1D  C3D 1H2D 2H2D 
CONECT      C3D    4 C2D  O4D 1H3D 2H3D 
CONECT      O4D    2 C3D  C5D 
CONECT      C5D    4 O4D  O6D 1H5D 2H5D 
CONECT      O6D    2 C5D  C31 
CONECT      O1     2 C5   N2  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   C31  C4  
CONECT      C31    4 O6D  C3  1H31 2H31 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  O1B 1H5C 2H5C 
CONECT      O1B    2 C5C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  C3B CL2  
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B CL1  
CONECT     CL1     1 C6B 
CONECT     CL2     1 C2B 
CONECT      C2A    3 C4B  O1A  N3A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT     1HOD    1 O1D 
CONECT     1H2D    1 C2D 
CONECT     2H2D    1 C2D 
CONECT     1H3D    1 C3D 
CONECT     2H3D    1 C3D 
CONECT     1H5D    1 C5D 
CONECT     2H5D    1 C5D 
CONECT      H4     1 C4  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
END
HET    W42             57
HETSYN     W42 COMPOUND WIN VIII
HETNAM     W42 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)
HETNAM   2 W42 PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL)
HETNAM   3 W42 ISOXAZOLE
FORMUL      W42    C21 H26 N2 O6 CL2

RESIDUE   W43     54
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   C31  C4  
CONECT      C31    4 C3  1H31 2H31 3H31 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  C6C 1H5C 2H5C 
CONECT      C6C    4 C5C  C7C 1H6C 2H6C 
CONECT      C7C    4 C6C  O1B 1H7C 2H7C 
CONECT      O1B    2 C7C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B CL1  
CONECT     CL1     1 C6B 
CONECT      C2A    3 C4B  N3A  O1A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  CM1  C5A  H4A 
CONECT      CM1    4 C4A 1HM1 2HM1 3HM1 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT      H4     1 C4  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     1H7C    1 C7C 
CONECT     2H7C    1 C7C 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
END
HET    W43             54
HETSYN     W43 COMPOUND II(R/S)
HETNAM     W43 5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)
HETNAM   2 W43 HEPTYL)-3-METHYL ISOXAZOLE
FORMUL      W43    C21 H27 N2 O3 CL1

RESIDUE   W54     45
CONECT      C31    4 C3  1H31 2H31 3H31 
CONECT      C3     3 C31  C4   N2  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   O1   C1C 
CONECT      O1     2 C5   N2  
CONECT      N2     2 C3   O1  
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  O1B 1H5C 2H5C 
CONECT      O1B    2 C5C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B CL1   C3B 
CONECT     CL1     1 C2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C2A  C5B 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B CL2  
CONECT     CL2     1 C6B 
CONECT      C2A    3 C4B  O1A  N3A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H4     1 C4  
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
END
HET    W54             45
HETSYN     W54 WIN54954
HETNAM     W54 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)
HETNAM   2 W54 PENTYL)-3-METHYL ISOXAZOLE
FORMUL      W54    C18 H20 N2 O3 CL2

RESIDUE   W56     48
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   C31  C4  
CONECT      C31    4 C3  1H31 2H31 3H31 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  O1B 1H5C 2H5C 
CONECT      O1B    2 C5C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  H6B 
CONECT      C2A    3 C4B  N3A  O1A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  CM1  C5A  H4A 
CONECT      CM1    4 C4A 1HM1 2HM1 3HM1 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT      H4     1 C4  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
END
HET    W56             48
HETSYN     W56 COMPOUND V(S)
HETNAM     W56 5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-
HETNAM   2 W56 3-METHYL ISOXAZOLE
FORMUL      W56    C19 H24 N2 O3

RESIDUE   W59     57
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   C31  C4  
CONECT      C31    4 C3  1H31 2H31 3H31 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  C6C 1H5C 2H5C 
CONECT      C6C    4 C5C  C7C 1H6C 2H6C 
CONECT      C7C    4 C6C  O1B 1H7C 2H7C 
CONECT      O1B    2 C7C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  H6B 
CONECT      C2A    3 C4B  N3A  O1A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  CM1  C5A  H4A 
CONECT      CM1    4 C4A  CM2 1HM1 2HM1 
CONECT      CM2    4 CM1 1HM2 2HM2 3HM2 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT      H4     1 C4  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     1H7C    1 C7C 
CONECT     2H7C    1 C7C 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
END
HET    W59             57
HETSYN     W59 COMPOUND III(S)
HETNAM     W59 5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-
HETNAM   2 W59 METHYL ISOXAZOLE
FORMUL      W59    C22 H30 N2 O3

RESIDUE   W71     51
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   C31  C4  
CONECT      C31    4 C3  1H31 2H31 3H31 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  C6C 1H5C 2H5C 
CONECT      C6C    4 C5C  C7C 1H6C 2H6C 
CONECT      C7C    4 C6C  O1B 1H7C 2H7C 
CONECT      O1B    2 C7C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  H6B 
CONECT      C2A    3 C4B  N3A  O1A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT      H4     1 C4  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     1H7C    1 C7C 
CONECT     2H7C    1 C7C 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
END
HET    W71             51
HETSYN     W71 COMPOUND IV
HETNAM     W71 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-
HETNAM   2 W71 METHYL ISOXAZOLE
FORMUL      W71    C20 H26 N2 O3

RESIDUE   W72     42
CONECT      C1     4 C2   H1   O1   C5  
CONECT      O1     2 C1   HO1 
CONECT      C2     4 C1   C3   H2   O2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   N4  1H3  2H3  
CONECT      N4     3 C3   C7   C5  
CONECT      C5     4 C1   N4   H5   C6  
CONECT      C6     4 C5  1H6  2H6   O6  
CONECT      O6     2 C6   HO6 
CONECT      C7     4 N4   C8  1H7  2H7  
CONECT      C8     4 C7   C9   H8   O8  
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   C10  O9   H9  
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   C11  H10  O10 
CONECT      O10    2 C10 HO10 
CONECT      C11    4 C10  C12  O11  H11 
CONECT      O11    2 C11 HO11 
CONECT      C12    3 C11  O12  O13 
CONECT      O12    2 C12 HO12 
CONECT      O13    1 C12 
xxCONECT     HO12    1 O12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     HO10    1 O10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      HO1    1 O1  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      HO6    1 O6  
CONECT     HO11    1 O11 
CONECT      HO9    1 O9  
END
HET    W72             42
HETNAM     W72 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)
HETNAM   2 W72 PYRROLIDIN-1-YL]-L-GULONIC ACID
FORMUL      W72    C11 H21 N1 O9

RESIDUE   W84     54
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   C31  C4  
CONECT      C31    4 C3  1H31 2H31 3H31 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  C6C 1H5C 2H5C 
CONECT      C6C    4 C5C  C7C 1H6C 2H6C 
CONECT      C7C    4 C6C  O1B 1H7C 2H7C 
CONECT      O1B    2 C7C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  H6B 
CONECT      C2A    3 C4B  N3A  O1A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  CM1  C5A  H4A 
CONECT      CM1    4 C4A 1HM1 2HM1 3HM1 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT      H4     1 C4  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     1H7C    1 C7C 
CONECT     2H7C    1 C7C 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
END
HET    W84             54
HETSYN     W84 WIN I(S); WIN 52084 (S)
HETNAM     W84 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-
HETNAM   2 W84 METHYL ISOXAZOLE
FORMUL      W84    C21 H28 N2 O3

RESIDUE   W8R     54
CONECT      O1     2 N2   C5  
CONECT      N2     2 O1   C3  
CONECT      C3     3 N2   C31  C4  
CONECT      C31    4 C3  1H31 2H31 3H31 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 O1   C4   C1C 
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  C4C 1H3C 2H3C 
CONECT      C4C    4 C3C  C5C 1H4C 2H4C 
CONECT      C5C    4 C4C  C6C 1H5C 2H5C 
CONECT      C6C    4 C5C  C7C 1H6C 2H6C 
CONECT      C7C    4 C6C  O1B 1H7C 2H7C 
CONECT      O1B    2 C7C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B  C3B  H2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C5B  C2A 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B  H6B 
CONECT      C2A    3 C4B  N3A  O1A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  CM1  C5A  H4A 
CONECT      CM1    4 C4A 1HM1 2HM1 3HM1 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT      H4     1 C4  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT     1H4C    1 C4C 
CONECT     2H4C    1 C4C 
CONECT     1H5C    1 C5C 
CONECT     2H5C    1 C5C 
CONECT     1H6C    1 C6C 
CONECT     2H6C    1 C6C 
CONECT     1H7C    1 C7C 
CONECT     2H7C    1 C7C 
CONECT      H2B    1 C2B 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT      H6B    1 C6B 
CONECT      H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
END
HET    W8R             54
HETSYN     W8R COMPOUND I(R)
HETNAM     W8R 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-
HETNAM   2 W8R METHYL ISOXAZOLE
FORMUL      W8R    C21 H28 N2 O3

RESIDUE   W91     39
CONECT      C3     3 C31  C4   N2  
CONECT      C31    4 C3  1H31 2H31 3H31 
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   O1   C1C 
CONECT      O1     2 C5   N2  
CONECT      N2     2 C3   O1  
CONECT      C1C    4 C5   C2C 1H1C 2H1C 
CONECT      C2C    4 C1C  C3C 1H2C 2H2C 
CONECT      C3C    4 C2C  O1B 1H3C 2H3C 
CONECT      O1B    2 C3C  C1B 
CONECT      C1B    3 O1B  C2B  C6B 
CONECT      C2B    3 C1B CL2   C3B 
CONECT     CL2     1 C2B 
CONECT      C3B    3 C2B  C4B  H3B 
CONECT      C4B    3 C3B  C2A  C5B 
CONECT      C5B    3 C4B  C6B  H5B 
CONECT      C6B    3 C1B  C5B CL1  
CONECT     CL1     1 C6B 
CONECT      C2A    3 C4B  O1A  N3A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    4 N3A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A  O1A 1H5A 2H5A 
CONECT      O1A    2 C2A  C5A 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H4     1 C4  
CONECT     1H1C    1 C1C 
CONECT     2H1C    1 C1C 
CONECT     1H2C    1 C2C 
CONECT     2H2C    1 C2C 
CONECT     1H3C    1 C3C 
CONECT     2H3C    1 C3C 
CONECT      H3B    1 C3B 
CONECT      H5B    1 C5B 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
END
HET    W91             39
HETSYN     W91 WIN56291
HETNAM     W91 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)
HETNAM   2 W91 PROPYL)-3-METHYL ISOXAZOLE
FORMUL      W91    C16 H16 N2 O3 CL2

RESIDUE   WAC     59
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N7   C4  
CONECT      C4     3 C3   C5   C9  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      N7     3 C3   C29  C8  
CONECT      C8     4 N7   C10  C9   H8  
CONECT      C9     4 C4   C8   C13  H9  
CONECT      C10    4 C8   C16  N11  H10 
CONECT      N11    3 C10  C12  C19 
CONECT      C12    4 N11  C13 1H12 2H12 
CONECT      C13    3 C9   C12  O46 
CONECT      C16    4 C10  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C17  C19 1H18 2H18 
CONECT      C19    4 N11  C18 1H19 2H19 
CONECT      C29    4 N7   C30 1H29 2H29 
CONECT      C30    4 C29  C33 1H30 2H30 
CONECT      C33    4 C30  N36 1H33 2H33 
CONECT      N36    3 C33  S39  H36 
CONECT      S39    4 N36  C40  O44  O45 
CONECT      C40    4 S39  C41  C42  H40 
CONECT      C41    4 C40 1H41 2H41 3H41 
CONECT      C42    4 C40 1H42 2H42 3H42 
CONECT      O44    1 S39 
CONECT      O45    1 S39 
CONECT      O46    1 C13 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     3H41    1 C41 
CONECT      H40    1 C40 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H36    1 N36 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H2     1 C2  
CONECT      H1     1 C1  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H10    1 C10 
CONECT      H8     1 C8  
END
HET    WAC             59
HETNAM     WAC N-{3-[(7AR,12AS,12BS)-7-OXO-1,3,4,6,7,7A,12A,12B-
HETNAM   2 WAC OCTAHYDROINDOLO[2,3-A]QUINOLIZIN-12(2H)-YL]PROPYL}
HETNAM   3 WAC PROPANE-2-SULFONAMIDE
FORMUL      WAC    C21 H31 N3 O3 S1

RESIDUE   WAI     56
CONECT      C1     3 C2   C6   C7  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   N34  N4  
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C7     3 C1   N12  C8  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   N10  H9  
CONECT      N10    2 C9   C11 
CONECT      C11    3 N10  N12  N13 
CONECT      N12    2 C7   C11 
CONECT      N13    3 C11  H13  C14 
CONECT      C14    3 N13  C19  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17 CL24 
CONECT      C17    3 C16  C18  C20 
CONECT      C18    3 C17  C19  H18 
CONECT      C19    3 C14  C18  H19 
CONECT      C20    4 C17 1H20 2H20 3H20 
CONECT     CL24    1 C16 
CONECT      N34    3 C3   C39  C35 
CONECT      C35    4 N34 1H35 2H35  C36 
CONECT      C36    4 C35  N37 1H36 2H36 
CONECT      N37    3 C36  C48  C38 
CONECT      C38    4 N37 1H38 2H38  C39 
CONECT      C39    4 N34  C38 1H39 2H39 
CONECT      C48    4 N37  C49 1H48 2H48 
CONECT      C49    4 C48  N52 1H49 2H49 
CONECT      N52    3 C49 1H52 2H52 
CONECT     1H52    1 N52 
CONECT     2H52    1 N52 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H48    1 C48 
CONECT     2H48    1 C48 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT      H13    1 N13 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H15    1 C15 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
END
HET    WAI             56
HETNAM     WAI 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-
HETNAM   2 WAI (3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE
FORMUL      WAI    C22 H26 N7 CL1

RESIDUE   WAY     51
CONECT      C1     3 C2   C6   N20 
CONECT      C2     3 C1   CF2  C10 
CONECT      CF2    3 C2   CH   HF2 
CONECT      CH     3 CF2  CF1  HH  
CONECT      CF1    3 CH   C6   HF1 
CONECT      C6     3 C1   CF1  CE  
CONECT      C10    3 C2   O11  N12 
CONECT      O11    1 C10 
CONECT      N12    3 C10  O13  H14 
CONECT      O13    2 N12  H15 
CONECT      CE     4 C6   HE1  HE2  HE3 
CONECT      N20    3 C1   S21  CD  
CONECT      S21    4 N20  C35  O50  O51 
CONECT      CD     4 N20  C27  HD1  HD2 
CONECT      CK     3 CM   CI   HK  
CONECT      CM     3 CK   N25  HL  
CONECT      N25    2 CM   CJ  
CONECT      CJ     3 N25  C27  HJ  
CONECT      C27    3 CD   CJ   CI  
CONECT      CI     3 CK   C27  HI  
CONECT      C35    3 S21  CC1  CC2 
CONECT      CC1    3 C35  CB1  HC1 
CONECT      CB1    3 CC1  C38  HB1 
CONECT      C38    3 CB1  CB2  O45 
CONECT      CB2    3 C38  CC2  HB2 
CONECT      CC2    3 C35  CB2  HC2 
CONECT      O45    2 C38  CA  
CONECT      CA     4 O45  HA1  HA2  HA3 
CONECT      O50    1 S21 
CONECT      O51    1 S21 
CONECT      HF2    1 CF2 
CONECT      HH     1 CH  
CONECT      HF1    1 CF1 
CONECT      H14    1 N12 
CONECT      H15    1 O13 
CONECT      HE1    1 CE  
CONECT      HE2    1 CE  
CONECT      HE3    1 CE  
CONECT      HK     1 CK  
CONECT      HL     1 CM  
CONECT      HJ     1 CJ  
CONECT      HI     1 CI  
CONECT      HD1    1 CD  
CONECT      HD2    1 CD  
CONECT      HC1    1 CC1 
CONECT      HB1    1 CB1 
CONECT      HB2    1 CB2 
CONECT      HC2    1 CC2 
CONECT      HA1    1 CA  
CONECT      HA2    1 CA  
CONECT      HA3    1 CA  
END
HET    WAY             51
HETSYN     WAY WAY-151693
HETNAM     WAY N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-
HETNAM   2 WAY YLMETHYL-AMINO]-3-METHYL-BENZAMIDE
FORMUL      WAY    C21 H21 N3 O5 S1

RESIDUE   WBT     58
CONECT      F1     1 C2  
CONECT      C2     3 F1   C3   C7  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   N28 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C7   C8  
CONECT      C7     3 C2   C6   H7  
CONECT      C8     3 C6   O9   N10 
CONECT      O9     1 C8  
CONECT      N10    3 C8   C11  H10 
CONECT      C11    3 N10  C12  C27 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  H13 
CONECT      C14    3 C13  C15  C26 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  N17  H16 
CONECT      N17    3 C16  C18  C26 
CONECT      C18    4 N17  C19 1H18 2H18 
CONECT      C19    4 C18  C20 1H19 2H19 
CONECT      C20    3 C19  C21  C25 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  N23  H22 
CONECT      N23    2 C22  C24 
CONECT      C24    3 N23  C25  H24 
CONECT      C25    3 C20  C24  H25 
CONECT      C26    3 C14  N17  C27 
CONECT      C27    3 C11  C26  H27 
CONECT      N28    3 C4   C29  C33 
CONECT      C29    4 N28  C30 1H29 2H29 
CONECT      C30    4 C29  O31 1H30 2H30 
CONECT      O31    2 C30  C32 
CONECT      C32    4 O31  C33 1H32 2H32 
CONECT      C33    4 N28  C32 1H33 2H33 
CONECT      H3     1 C3  
CONECT      H7     1 C7  
CONECT      H5     1 C5  
CONECT      H10    1 N10 
CONECT      H12    1 C12 
CONECT      H27    1 C27 
CONECT      H13    1 C13 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H21    1 C21 
CONECT      H25    1 C25 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
END
HET    WBT             58
HETNAM     WBT 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-
HETNAM   2 WBT 1H-INDOL-6-YL]BENZAMIDE
FORMUL      WBT    C26 H25 N4 O2 F1

RESIDUE   WBU     14
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     3 C4   C6   N01 
CONECT      C6     3 N1   C5   H6  
CONECT      N01    3 C5  1H01 2H01 
CONECT      H1     1 N1  
CONECT      H6     1 C6  
CONECT      H3     1 N3  
CONECT     1H01    1 N01 
CONECT     2H01    1 N01 
END
HET    WBU             14
HETNAM     WBU 5-AMINO-1H-PYRIMIDINE-2,4-DIONE
FORMUL      WBU    C4 H5 N3 O2

RESIDUE   WCC      8
CONECT     NI      3 S1   S3   S4  
CONECT     FE1     3 S2   S3   S4  
CONECT     FE3     3 S1   S2   S4  
CONECT     FE4     3 S1   S2   S3  
CONECT      S1     3NI   FE3  FE4  
CONECT      S2     3FE1  FE3  FE4  
CONECT      S3     3NI   FE1  FE4  
CONECT      S4     3NI   FE1  FE3  
END
HET    WCC              8
HETSYN     WCC C CLUSTER CUBANE
HETNAM     WCC FE(3)-NI(1)-S(4) CLUSTER
FORMUL      WCC    FE3 NI1 S4 1+

RESIDUE   WIA     25
CONECT      C1     4 O1   C2   O5   H1  
CONECT      CM     4 O1  1HMC 2HMC 3HMC 
CONECT      O1     2 C1   CM  
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 C1   C5  
CONECT      C6     3 C5   S1   H6  
CONECT      S1     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1HMC    1 CM  
CONECT     2HMC    1 CM  
CONECT     3HMC    1 CM  
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      H6     1 C6  
END
HET    WIA             25
HETNAM     WIA METHYL(6S)-1-THIO-L-MANNO-HEXODIALDO-6,2-PYRANOSIDE
FORMUL      WIA    C7 H12 O5 S1

RESIDUE   WO2     82
CONECT      W1     6 O5   O7   O14  O21  O52  OP3 
CONECT      W2     6 O5   O28  O31  O37  O44  OP7 
CONECT      W3     6 O2   O8   O11  O15  O24  OP2 
CONECT      W4     6 O2   O29  O34  O38  O47  OP6 
CONECT      W5     6 O4   O7   O16  O22  O53  OP1 
CONECT      W6     6 O4   O28  O32  O39  O45  OP5 
CONECT      W7     6 O1   O9   O13  O15  O25  OP2 
CONECT      W8     6 O1   O30  O36  O38  O48  OP6 
CONECT      W9     6 O6   O9   O12  O14  O20  OP3 
CONECT      W10    6 O6   O30  O35  O37  O43  OP7 
CONECT      W11    6 O3   O8   O10  O16  O23  OP1 
CONECT      W12    6 O3   O29  O33  O39  O46  OP5 
CONECT      W13    6 O33  O34  O40  O42  O51  OP8 
CONECT      W14    6 O31  O32  O40  O41  O50  OP8 
CONECT      W15    6 O35  O36  O41  O42  O49  OP8 
CONECT      W16    6 O10  O11  O17  O19  O54  OP4 
CONECT      W17    6 O17  O18  O27  O52  O53  OP4 
CONECT      W18    6 O12  O13  O18  O19  O26  OP4 
CONECT      O1     2 W7   W8  
CONECT      O2     2 W3   W4  
CONECT      O3     2 W11  W12 
CONECT      O4     2 W5   W6  
CONECT      O5     2 W1   W2  
CONECT      O6     2 W9   W10 
CONECT      O7     2 W1   W5  
CONECT      O8     2 W3   W11 
CONECT      O9     2 W7   W9  
CONECT      O10    2 W11  W16 
CONECT      O11    2 W3   W16 
CONECT      O12    2 W9   W18 
CONECT      O13    2 W7   W18 
CONECT      O14    2 W1   W9  
CONECT      O15    2 W3   W7  
CONECT      O16    2 W5   W11 
CONECT      O17    2 W16  W17 
CONECT      O18    2 W17  W18 
CONECT      O19    2 W16  W18 
CONECT      O20    1 W9  
CONECT      O21    1 W1  
CONECT      O22    1 W5  
CONECT      O23    1 W11 
CONECT      O24    1 W3  
CONECT      O25    1 W7  
CONECT      O26    1 W18 
CONECT      O27    1 W17 
CONECT      O28    2 W2   W6  
CONECT      O29    2 W4   W12 
CONECT      O30    2 W8   W10 
CONECT      O31    2 W2   W14 
CONECT      O32    2 W6   W14 
CONECT      O33    2 W12  W13 
CONECT      O34    2 W4   W13 
CONECT      O35    2 W10  W15 
CONECT      O36    2 W8   W15 
CONECT      O37    2 W2   W10 
CONECT      O38    2 W4   W8  
CONECT      O39    2 W6   W12 
CONECT      O40    2 W13  W14 
CONECT      O41    2 W14  W15 
CONECT      O42    2 W13  W15 
CONECT      O43    1 W10 
CONECT      O44    1 W2  
CONECT      O45    1 W6  
CONECT      O46    1 W12 
CONECT      O47    1 W4  
CONECT      O48    1 W8  
CONECT      O49    1 W15 
CONECT      O50    1 W14 
CONECT      O51    1 W13 
CONECT      O52    2 W1   W17 
CONECT      O53    2 W5   W17 
CONECT      O54    1 W16 
CONECT      P1     4 OP1  OP2  OP3  OP4 
CONECT      OP1    3 W5   W11  P1  
CONECT      OP2    3 W3   W7   P1  
CONECT      OP3    3 W1   W9   P1  
CONECT      OP4    4 W16  W17  W18  P1  
CONECT      P2     4 OP5  OP6  OP7  OP8 
CONECT      OP5    3 W6   W12  P2  
CONECT      OP6    3 W4   W8   P2  
CONECT      OP7    3 W2   W10  P2  
CONECT      OP8    4 W13  W14  W15  P2  
END
HET    WO2             82
HETNAM     WO2 OCTADECATUNGSTENYL DIPHOSPHATE
FORMUL      WO2    O62 P2 W18

RESIDUE   WO3     16
CONECT      WA     6 O1A  O3A  O3C  O4A  O    O2A 
CONECT      WB     6 O1B  O3B  O3A  O4B  O    O2B 
CONECT      WC     6 O1C  O3B  O3C  O4C  O    O2C 
CONECT      O      3 WA   WB   WC  
CONECT      O1A    1 WA  
CONECT      O2A    1 WA  
CONECT      O3A    2 WA   WB  
CONECT      O4A    1 WA  
CONECT      O1B    1 WB  
CONECT      O2B    1 WB  
CONECT      O3B    2 WB   WC  
CONECT      O4B    1 WB  
CONECT      O1C    1 WC  
CONECT      O2C    1 WC  
CONECT      O3C    2 WA   WC  
CONECT      O4C    1 WC  
END
HET    WO3             16
HETNAM     WO3 TRI-TUNGSTEN(VI) OXIDE COMPLEX
FORMUL      WO3    O13 W3

RESIDUE   WO4      5
CONECT      W      4 O1   O2   O3   O4  
CONECT      O1     1 W   
CONECT      O2     1 W   
CONECT      O3     1 W   
CONECT      O4     1 W   
END
HET    WO4              5
HETNAM     WO4 TUNGSTATE(VI)ION
FORMUL      WO4    O4 W1 2-

RESIDUE   WO5     11
CONECT      W      5 O1   O2   O3   O4   O5  
CONECT      O1     2 W    H1  
CONECT      O2     2 W    H2  
CONECT      O3     2 W    H3  
CONECT      O4     2 W    H4  
CONECT      O5     2 W    H5  
CONECT      H1     1 O1  
CONECT      H2     1 O2  
CONECT      H3     1 O3  
CONECT      H4     1 O4  
CONECT      H5     1 O5  
END
HET    WO5             11
HETNAM     WO5 TUNGSTATE(VI) ION
FORMUL      WO5    H5 O5 W1

RESIDUE   WRA     42
CONECT      C1     4 N2   N6   CM1  CM2 
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   N4   NH1 
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   N6   NH2 
CONECT      N6     3 C1   C5   O7  
CONECT      O7     2 N6   C8  
CONECT      C8     4 O7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   O11 1H10 2H10 
CONECT      O11    2 C10  C12 
CONECT      C12    3 O11  C13  C17 
CONECT      C13    3 C12  C14 CL1  
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16 CL2  
CONECT      C16    3 C15  C17 CL3  
CONECT      C17    3 C12  C16  H17 
CONECT      CM1    4 C1  1H1  2H1  3H1  
CONECT      CM2    4 C1  1H2  2H2  3H2  
CONECT      NH1    3 C3  1HH1 2HH1 
CONECT      NH2    3 C5  1HH2 2HH2 
CONECT     CL1     1 C13 
CONECT     CL2     1 C15 
CONECT     CL3     1 C16 
CONECT     1HH1    1 NH1 
CONECT     2HH1    1 NH1 
CONECT     1HH2    1 NH2 
CONECT     2HH2    1 NH2 
CONECT     1H1     1 CM1 
CONECT     2H1     1 CM1 
CONECT     3H1     1 CM1 
CONECT     1H2     1 CM2 
CONECT     2H2     1 CM2 
CONECT     3H2     1 CM2 
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
END
HET    WRA             42
HETSYN     WRA 4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-
HETSYN   2 WRA TRICHLOROPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE
HETNAM     WRA 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,
HETNAM   2 WRA 6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE
FORMUL      WRA    C14 H18 N5 O2 CL3

RESIDUE   WRB     42
CONECT      C1     4 N2   N6   CM1  CM2 
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   N4   NH1 
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   N6   NH2 
CONECT      N6     3 C1   C5   O7  
CONECT      O7     2 N6   C8  
CONECT      C8     4 O7   C9  1H8  2H8  
CONECT      C9     4 C8   C10 1H9  2H9  
CONECT      C10    4 C9   O11 1H10 2H10 
CONECT      O11    2 C10  C12 
CONECT      C12    3 O11  C13  C15 
CONECT      C13    3 C12  C14 1H13 
CONECT      C14    3 C13  C17 1H14 
CONECT      C15    3 C12  C16 1H15 
CONECT      C16    3 C15  C17 1H16 
CONECT      C17    3 C14  C16 BR   
CONECT      CM1    4 C1  1HM1 2HM1 3HM1 
CONECT      CM2    4 C1  1HM2 2HM2 3HM2 
CONECT      NH1    3 C3  1HN1 2HN1 
CONECT      NH2    3 C5  1HN2 2HN2 
CONECT     BR      1 C17 
CONECT     1H15    1 C15 
CONECT     1H16    1 C16 
CONECT     1H13    1 C13 
CONECT     1H14    1 C14 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
CONECT     1HN1    1 NH1 
CONECT     2HN1    1 NH1 
CONECT     1HM1    1 CM1 
CONECT     2HM1    1 CM1 
CONECT     3HM1    1 CM1 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
END
HET    WRB             42
HETSYN     WRB BROMO-WR99210
HETNAM     WRB 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-
HETNAM   2 WRB DIHYDRO-[1,3,5]TRIAZINE-2,4-DIAMINE
FORMUL      WRB    C14 H20 N5 O2 BR1

RESIDUE   WRR     41
CONECT      C1     3 C14  C15  C19 
CONECT      C2     4 C3   C6   C13 2HC  
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5   O3  4HC  
CONECT      C5     4 C4  1HC  2HA  3HC  
CONECT      C6     3 C2   C7   C12 
CONECT      C7     3 C6   C8  7HC  
CONECT      C8     3 C7   C9  8HC  
CONECT      C9     3 C8   C10 9HC  
CONECT      C10    3 C9   C12 1HC0 
CONECT      C11    3 C13  O1   O2  
CONECT      C12    3 C6   C10 1HC2 
CONECT      C13    3 C2   C11  C14 
CONECT      C14    3 C1   C13  O4  
CONECT      C15    3 C1   C16 1HC5 
CONECT      C16    3 C15  C17 1HC6 
CONECT      C17    3 C16  C18 1HC7 
CONECT      C18    3 C17  C19 1HC8 
CONECT      C19    3 C1   C18  O1  
CONECT      O1     2 C11  C19 
CONECT      O2     1 C11 
CONECT      O3     2 C4  3HO  
CONECT      O4     2 C14 4HO  
CONECT     1HC5    1 C15 
CONECT     2HC     1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     4HC     1 C4  
CONECT     1HC     1 C5  
CONECT     2HA     1 C5  
CONECT     3HC     1 C5  
CONECT     3HO     1 O3  
CONECT     7HC     1 C7  
CONECT     1HC2    1 C12 
CONECT     8HC     1 C8  
CONECT     9HC     1 C9  
CONECT     1HC0    1 C10 
CONECT     4HO     1 O4  
CONECT     1HC6    1 C16 
CONECT     1HC7    1 C17 
CONECT     1HC8    1 C18 
END
HET    WRR             41
HETSYN     WRR WARFARIN R-(+)
HETNAM     WRR 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-
HETNAM   2 WRR CHROMEN-2-ONE
FORMUL      WRR    C19 H18 O4

RESIDUE   WRS     41
CONECT      C1     3 C14  C15  C19 
CONECT      C2     4 C3   C6   C13 2HC  
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C4     4 C3   C5   O3  4HC  
CONECT      C5     4 C4  1HC  2HA  3HC  
CONECT      C6     3 C2   C7   C12 
CONECT      C7     3 C6   C8  7HC  
CONECT      C8     3 C7   C9  8HC  
CONECT      C9     3 C8   C10 9HC  
CONECT      C10    3 C9   C12 1HC0 
CONECT      C11    3 C13  O1   O2  
CONECT      C12    3 C6   C10 1HC2 
CONECT      C13    3 C2   C11  C14 
CONECT      C14    3 C1   C13  O4  
CONECT      C15    3 C1   C16 1HC5 
CONECT      C16    3 C15  C17 1HC6 
CONECT      C17    3 C16  C18 1HC7 
CONECT      C18    3 C17  C19 1HC8 
CONECT      C19    3 C1   C18  O1  
CONECT      O1     2 C11  C19 
CONECT      O2     1 C11 
CONECT      O3     2 C4  3HO  
CONECT      O4     2 C14 4HO  
CONECT     1HC5    1 C15 
CONECT     2HC     1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     4HC     1 C4  
CONECT     1HC     1 C5  
CONECT     2HA     1 C5  
CONECT     3HC     1 C5  
CONECT     3HO     1 O3  
CONECT     7HC     1 C7  
CONECT     1HC2    1 C12 
CONECT     8HC     1 C8  
CONECT     9HC     1 C9  
CONECT     1HC0    1 C10 
CONECT     4HO     1 O4  
CONECT     1HC6    1 C16 
CONECT     1HC7    1 C17 
CONECT     1HC8    1 C18 
END
HET    WRS             41
HETSYN     WRS WARFARIN S-(-)
HETNAM     WRS 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-
HETNAM   2 WRS CHROMEN-2-ONE
FORMUL      WRS    C19 H18 O4

RESIDUE   WSK     40
CONECT      C0     3 C5  BR2   C1  
CONECT      N0     3 C12  C7   C3  
CONECT      O0     2 H13  C13 
CONECT      C1     3 C0   H1   C2  
CONECT      N1     3 C14  C15  C16 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 N0   C2   C4  
CONECT      C4     3 C3   C6   C5  
CONECT      C5     3 C0   C4   H3  
CONECT      C6     3 C4   C11  C7  
CONECT      C7     3 N0   C6   C8  
CONECT      C8     3 C7   H4   C9  
CONECT      C9     3 C8   H5   C10 
CONECT      C10    3 C9  BR1   C11 
CONECT      C11    3 C6   C10  H6  
CONECT      C12    4 N0   C13  H8   H9  
CONECT      C13    4 O0   C12  H10  C14 
CONECT      C14    4 N1   C13  H11  H12 
CONECT      C15    4 N1   H17  H18  H19 
CONECT      C16    4 N1   H14  H15  H16 
CONECT     BR1     1 C10 
CONECT     BR2     1 C0  
CONECT      H13    1 O0  
CONECT      H10    1 C13 
CONECT      H8     1 C12 
CONECT      H9     1 C12 
CONECT      H4     1 C8  
CONECT      H5     1 C9  
CONECT      H6     1 C11 
CONECT      H3     1 C5  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H11    1 C14 
CONECT      H12    1 C14 
CONECT      H17    1 C15 
CONECT      H18    1 C15 
CONECT      H19    1 C15 
CONECT      H14    1 C16 
CONECT      H15    1 C16 
CONECT      H16    1 C16 
END
HET    WSK             40
HETSYN     WSK (S)-WISKOSTATIN
HETNAM     WSK (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-
HETNAM   2 WSK (DIMETHYLAMINO)PROPAN-2-OL
FORMUL      WSK    C17 H18 N2 O1 BR2

RESIDUE   WW7     43
CONECT      S1     4 O1   O2   N1   C1  
CONECT      O1     1 S1  
CONECT      O2     1 S1  
CONECT      N1     3 S1   C11  HN1 
CONECT      C4     3 C3   C10  H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   C1   H2  
CONECT      C1     3 S1   C2   C9  
CONECT      C9     3 C1   C10  C8  
CONECT      C10    3 C4   C9   C5  
CONECT     CL1     1 C5  
CONECT      C5     3 C10 CL1   C6  
CONECT      C6     3 C5   C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C9   C7   H8  
CONECT      C11    4 N1   C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  N2  1H16 2H16 
CONECT      N2     3 C16 1HN2 2HN2 
CONECT      HN1    1 N1  
CONECT      H4     1 C4  
CONECT      H3     1 C3  
CONECT      H2     1 C2  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    WW7             43
HETNAM     WW7 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE
FORMUL      WW7    C16 H21 N2 O2 CL1 S1

RESIDUE   WWF     61
CONECT      O1B    2 PB   H1B 
CONECT      PB     4 O1B  O2B  O3B  O3A 
CONECT      O2B    2 PB   H2B 
CONECT      O3B    1 PB  
CONECT      O3A    2 PB   PA  
CONECT      PA     4 O3A  O1A  O2A  O5G 
CONECT      O1A    2 PA   H1A 
CONECT      O2A    1 PA  
CONECT      O5G    2 PA   C5B 
CONECT      C5B    4 O5G  C5A 1H5B 2H5B 
CONECT      C5A    4 C5B  C5  1H5A 2H5A 
CONECT      C5     3 C5A  C4   S1  
CONECT      C4     3 C5   C4A  N3  
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      S1     2 C5   C2  
CONECT      C2     3 S1   C8   N3  
CONECT      C8     4 C2   O9   C9   H8  
CONECT      O9     2 C8   H9  
CONECT      C9     4 C8   C10 1H9C 2H9C 
CONECT      C10    4 C9   C11  C12  H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      C12    4 C10 1H12 2H12 3H12 
CONECT      N3     3 C4   C2   C35 
CONECT      C35    4 N3   C5* 1H35 2H35 
CONECT      C5*    3 C35  C6*  C4* 
CONECT      C6*    3 C5*  N1*  H6* 
CONECT      N1*    2 C6*  C2* 
CONECT      C2*    3 N1*  C2A  N3* 
CONECT      C2A    4 C2* 1H2A 2H2A 3H2A 
CONECT      N3*    2 C2*  C4* 
CONECT      C4*    3 C5*  N3*  N4* 
CONECT      N4*    3 C4* 1H4* 2H4* 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT      H8     1 C8  
CONECT      H9     1 O9  
CONECT     1H9C    1 C9  
CONECT     2H9C    1 C9  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT      H6*    1 C6* 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1H4*    1 N4* 
CONECT     2H4*    1 N4* 
xxCONECT      H1A    1 O1A 
xxCONECT      H1B    1 O1B 
xxCONECT      H2B    1 O2B 
END
HET    WWF             61
HETNAM     WWF C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN
FORMUL      WWF    C17 H29 N4 O8 P2 S1 1+

RESIDUE   WY2     37
CONECT      S1     2 C2   C61 
CONECT      C2     4 S1   C3  1H2  2H2  
CONECT      C3     3 C2   N4   C31 
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   C6   H5  
CONECT      C6     3 C5   C7   C61 
CONECT      C7     3 C6   O8   O8A 
CONECT      O8     1 C7  
CONECT      O8A    2 C7   H8A 
CONECT      C61    4 S1   C6   C62  H61 
CONECT      C62    3 C61  C66  N63 
CONECT      C66    3 C62  N65  H66 
CONECT      N65    3 C66  C64  C68 
CONECT      C64    3 N65  N63  S66 
CONECT      N63    2 C62  C64 
CONECT      S66    2 C64  C67 
CONECT      C67    3 S66  C68  C71 
CONECT      C68    3 N65  C67  C69 
CONECT      C69    4 C68  C70 1H69 2H69 
CONECT      C70    4 C69  C71 1H70 2H70 
CONECT      C71    4 C67  C70 1H71 2H71 
CONECT      C31    3 C3   O32  O33 
CONECT      O32    1 C31 
CONECT      O33    2 C31  H33 
xxCONECT      H8A    1 O8A 
CONECT      H5     1 C5  
xxCONECT      H33    1 O33 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H61    1 C61 
CONECT      H66    1 C66 
CONECT     1H69    1 C69 
CONECT     2H69    1 C69 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
CONECT     1H71    1 C71 
CONECT     2H71    1 C71 
END
HET    WY2             37
HETNAM     WY2 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-
HETNAM   2 WY2 YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
FORMUL      WY2    C15 H13 N3 O4 S2

RESIDUE   WY4     33
CONECT      S1     2 C2   C61 
CONECT      C2     4 S1   C3  1HC2 2HC2 
CONECT      C3     3 C2   N4   C31 
CONECT      N4     2 C3   C5  
CONECT      C5     3 N4   C6   HC5 
CONECT      C6     3 C5   C7   C61 
CONECT      C7     3 C6   O8   HC7 
CONECT      O8     1 C7  
CONECT      C31    3 C3   O32  O33 
CONECT      O32    1 C31 
CONECT      O33    1 C31 
CONECT      C61    4 S1   C6   C62  H61 
CONECT      C62    3 C61  N63  C66 
CONECT      N63    2 C62  C64 
CONECT      C64    3 N63  N65  C67 
CONECT      N65    3 C64  C66  C70 
CONECT      C66    3 C62  N65  H66 
CONECT      C67    4 C64  O68 1H67 2H67 
CONECT      O68    2 C67  C69 
CONECT      C69    4 O68  C70 1H69 2H69 
CONECT      C70    4 N65  C69 1H70 2H70 
CONECT      HC7    1 C7  
CONECT      HC5    1 C5  
CONECT     1HC2    1 C2  
CONECT     2HC2    1 C2  
CONECT      H61    1 C61 
CONECT      H66    1 C66 
CONECT     1H67    1 C67 
CONECT     2H67    1 C67 
CONECT     1H69    1 C69 
CONECT     2H69    1 C69 
CONECT     1H70    1 C70 
CONECT     2H70    1 C70 
END
HET    WY4             33
HETNAM     WY4 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-
HETNAM   2 WY4 FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
FORMUL      WY4    C13 H12 N3 O4 S1

RESIDUE   X       74
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
CONECT      C1*    4 O4*  C2*  N9   H1* 
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     3 C8   C5   C8A 
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  1H2  2H2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      C1     3 C2A  C12  O1  
CONECT      O1     1 C1  
CONECT      C2A    4 C1   C3  1H2A 2H2A 
CONECT      C3     4 C2A  C3A 1H3  2H3  
CONECT      C3A    3 C3   C4A  C12 
CONECT      C4A    3 C3A  C4B  C10 
CONECT      C4B    3 C4A  C5B  O4  
CONECT      O4     2 C4B  CM  
CONECT      CM     4 O4  1HM  2HM  3HM  
CONECT      C5B    3 C4B  C5M  H5B 
CONECT      C5M    3 C5B  C9B  O6A 
CONECT      O6A    2 C5M  C6A 
CONECT      C6A    4 O6A  C9A  O7   H6A 
CONECT      O7     2 C6A  C8A 
CONECT      C8A    4 N7   O7   C9   H8A 
CONECT      C9     4 C8A  C9A  O9   H9  
CONECT      O9     2 C9   HO9 
CONECT      C9A    4 C6A  C9   C9B  H9A 
CONECT      C9B    3 C5M  C9A  C10 
CONECT      C10    3 C4A  C9B  O10 
CONECT      O10    2 C10  C11 
CONECT      C11    3 O10  C12  O11 
CONECT      O11    1 C11 
CONECT      C12    3 C1   C3A  C11 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H4*    1 C4* 
CONECT     *HO3    1 O3* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H8     1 C8  
CONECT      H1     1 N1  
CONECT     1H2     1 N2  
CONECT     2H2     1 N2  
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      H5B    1 C5B 
CONECT      H6A    1 C6A 
CONECT      H8A    1 C8A 
CONECT      HO9    1 O9  
CONECT      H9     1 C9  
CONECT      H9A    1 C9A 
END
HET    X               74
HETNAM     X   2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-
HETNAM   2 X   AFLATOXIN)GUANOSINE MONOPHOSPHATE
FORMUL      X      C27 H27 N5 O14 P1 1+

RESIDUE   X04     28
CONECT      P      4 OP4  OP1  OP2  OP3 
CONECT      OP1    1 P   
CONECT      OP2    2 P    HP2 
CONECT      OP3    2 P    HP3 
CONECT      OP4    2 P    C5A 
CONECT      C5A    4 OP4  C5  1H5A 2H5A 
CONECT      C5     3 C5A  C4   C6  
CONECT      C6     3 C5   N1   N2  
CONECT      N2     3 C6  1HN2 2HN2 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   C3   C2A 
CONECT      C2A    4 C2  1H2A 2H2A 3H2A 
CONECT      C3     3 C2   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     3 C5   C3   C4A 
CONECT      C4A    3 C4   H4A  O1  
CONECT      O1     1 C4A 
CONECT      HO3    1 O3  
CONECT      H4A    1 C4A 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT     3H2A    1 C2A 
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
xxCONECT      HP2    1 OP2 
xxCONECT      HP3    1 OP3 
END
HET    X04             28
HETSYN     X04 6-AMINO-PYRIDOXAL-5'-PHOSPHATE
HETNAM     X04 (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)
HETNAM   2 X04 METHYL DIHYDROGEN PHOSPHATE
FORMUL      X04    C8 H11 N2 O6 P1

RESIDUE   X1P     25
CONECT      C1     4 O5   C2   O1   H1  
CONECT      O1     2 C1   P   
CONECT      P      4 O1   O3P  O2P  O1P 
CONECT      O1P    2 P   HO1P 
CONECT      O2P    2 P   HO2P 
CONECT      O3P    1 P   
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   O4   C5   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      O5     2 C1   C5  
CONECT      H1     1 C1  
CONECT     HO1P    1 O1P 
CONECT     HO2P    1 O2P 
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     1H5     1 C5  
CONECT     2H5     1 C5  
END
HET    X1P             25
HETNAM     X1P 1-O-PHOSPHONO-ALPHA-D-XYLOPYRANOSE
FORMUL      X1P    C5 H11 O8 P1

RESIDUE   X2F     19
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   O5  1H5  2H5  
CONECT      O1     2 C1   HO1 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C1   C5  
CONECT      F2     1 C2  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    X2F             19
HETNAM     X2F 2-DEOXY-2-FLUORO XYLOPYRANOSE
FORMUL      X2F    C5 H9 O4 F1

RESIDUE   X41     98
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O3     2 P1   H1  
CONECT      O4     2 P1   C1  
CONECT      C1     4 O4   H2   H3   C2  
CONECT      C2     4 C1   H4   O7   C3  
CONECT      C3     4 C2   H5   H6   O5  
CONECT      O5     2 C3   C4  
CONECT      C4     3 O5   O6   C5  
CONECT      O6     1 C4  
CONECT      C5     4 C4   H7   H8   C6  
CONECT      C6     4 C5   H9   H10  C7  
CONECT      C7     4 C6   H11  H12  C8  
CONECT      C8     4 C7   H13  H14  C9  
CONECT      C9     4 C8   H15  H16  C10 
CONECT      C10    4 C9   H17  H18  C11 
CONECT      C11    4 C10  H19  H20  C12 
CONECT      C12    3 C11  H21  C13 
CONECT      C13    3 C12  H22  C14 
CONECT      C14    4 C13  H23  H24  C15 
CONECT      C15    4 C14  H25  H26  C16 
CONECT      C16    4 C15  H27  H28  C17 
CONECT      C17    4 C16  H29  H30  H31 
CONECT      O7     2 C2   C18 
CONECT      C18    3 O7   O8   C19 
CONECT      O8     1 C18 
CONECT      C19    4 C18  H32  H33  C20 
CONECT      C20    4 C19  H34  H35  C21 
CONECT      C21    4 C20  H36  H37  C22 
CONECT      C22    4 C21  H38  H39  C23 
CONECT      C23    4 C22  H40  H41  C24 
CONECT      C24    4 C23  H42  H43  C25 
CONECT      C25    4 C24  H44  H45  C26 
CONECT      C26    4 C25  H46  H47  C27 
CONECT      C27    4 C26  H48  H49  C28 
CONECT      C28    4 C27  H50  H51  C29 
CONECT      C29    4 C28  H52  H53  C30 
CONECT      C30    4 C29  H54  H55  C31 
CONECT      C31    4 C30  H56  H57  H58 
xxCONECT      H1     1 O3  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
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 C22 
CONECT      H39    1 C22 
CONECT      H40    1 C23 
CONECT      H41    1 C23 
CONECT      H42    1 C24 
CONECT      H43    1 C24 
CONECT      H44    1 C25 
CONECT      H45    1 C25 
CONECT      H46    1 C26 
CONECT      H47    1 C26 
CONECT      H48    1 C27 
CONECT      H49    1 C27 
CONECT      H50    1 C28 
CONECT      H51    1 C28 
CONECT      H52    1 C29 
CONECT      H53    1 C29 
CONECT      H54    1 C30 
CONECT      H55    1 C30 
CONECT      H56    1 C31 
CONECT      H57    1 C31 
CONECT      H58    1 C31 
CONECT      H5     1 C3  
CONECT      H6     1 C3  
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 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 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 C17 
END
HET    X41             98
HETNAM     X41 1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      X41    C31 H58 O8 P1

RESIDUE   X4A     25
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  O4A  C3* 
CONECT      O4A    2 C4*  H4A 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 O4*  O1A  C2*  H1* 
CONECT      O1A    2 C1*  H1A 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      O3*    2 C3*  H3T 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4A    1 O4A 
CONECT      H1*    1 C1* 
CONECT      H1A    1 O1A 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3T    1 O3* 
END
HET    X4A             25
HETNAM     X4A [(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]
HETNAM   2 X4A METHYL DIHYDROGEN PHOSPHATE
FORMUL      X4A    C5 H11 O8 P1

RESIDUE   X7O     22
CONECT      C1     3 C2   O1   O2  
CONECT      C2     4 C1   C3   N1   HC2 
CONECT      C3     4 C2   C4   C6   HC3 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      C5     4 C4   N1   N2   HC5 
CONECT      C6     4 C3  1HC6 2HC6 3HC6 
CONECT      O1     1 C1  
CONECT      N1     3 C2   C5   HN1 
CONECT      N2     3 C5  1HN2 2HN2 
CONECT      O2     2 C1   HO2 
xxCONECT      HO2    1 O2  
CONECT      HC2    1 C2  
CONECT      HC3    1 C3  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT      HC5    1 C5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT     3HC6    1 C6  
END
HET    X7O             22
HETNAM     X7O 5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID
FORMUL      X7O    C6 H12 N2 O2

RESIDUE   X81    122
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O3     2 P1   H1  
CONECT      O4     2 P1   C1  
CONECT      C1     4 O4   H2   H3   C2  
CONECT      C2     4 C1   H4   O7   C3  
CONECT      C3     4 C2   H5   H6   O5  
CONECT      O5     2 C3   C4  
CONECT      C4     3 O5   O6   C5  
CONECT      O6     1 C4  
CONECT      C5     4 C4   H7   H8   C6  
CONECT      C6     4 C5   H9   H10  C7  
CONECT      C7     4 C6   H11  H12  C8  
CONECT      C8     4 C7   H13  H14  C9  
CONECT      C9     4 C8   H15  H16  C10 
CONECT      C10    4 C9   H17  H18  C11 
CONECT      C11    4 C10  H19  H20  C12 
CONECT      C12    4 C11  H54  H21  C13 
CONECT      C13    4 C12  H56  H22  C14 
CONECT      C14    4 C13  H23  H24  C15 
CONECT      C15    4 C14  H25  H26  C16 
CONECT      C16    4 C15  H27  H28  C17 
CONECT      C17    4 C16  H29  H30  C18 
CONECT      C18    4 C17  H31  H32  C19 
CONECT      C19    4 C18  H33  H34  C20 
CONECT      C20    4 C19  H35  H36  C21 
CONECT      C21    4 C20  H37  H38  H39 
CONECT      O7     2 C2   C22 
CONECT      C22    3 O7   O8   C23 
CONECT      O8     1 C22 
CONECT      C23    4 C22  H40  H41  C24 
CONECT      C24    4 C23  H42  H43  C25 
CONECT      C25    4 C24  H44  H45  C26 
CONECT      C26    4 C25  H46  H47  C27 
CONECT      C27    4 C26  H48  H49  C28 
CONECT      C28    4 C27  H50  H51  C29 
CONECT      C29    4 C28  H52  H53  C30 
CONECT      C30    3 C29  H55  C31 
CONECT      C31    3 C30  H57  C32 
CONECT      C32    4 C31  H58  H59  C33 
CONECT      C33    4 C32  H60  H61  C34 
CONECT      C34    4 C33  H62  H63  C35 
CONECT      C35    4 C34  H64  H65  C36 
CONECT      C36    4 C35  H66  H67  C37 
CONECT      C37    4 C36  H68  H69  C38 
CONECT      C38    4 C37  H70  H71  C39 
CONECT      C39    4 C38  H72  H73  H74 
xxCONECT      H1     1 O3  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
CONECT      H40    1 C23 
CONECT      H41    1 C23 
CONECT      H42    1 C24 
CONECT      H43    1 C24 
CONECT      H44    1 C25 
CONECT      H45    1 C25 
CONECT      H46    1 C26 
CONECT      H47    1 C26 
CONECT      H48    1 C27 
CONECT      H49    1 C27 
CONECT      H50    1 C28 
CONECT      H51    1 C28 
CONECT      H52    1 C29 
CONECT      H53    1 C29 
CONECT      H55    1 C30 
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 C39 
CONECT      H5     1 C3  
CONECT      H6     1 C3  
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 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      H54    1 C12 
CONECT      H21    1 C12 
CONECT      H56    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 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 C21 
END
HET    X81            122
HETNAM     X81 1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      X81    C39 H74 O8 P1

RESIDUE   X9Q     37
CONECT      CD1    3 CE1  CG2  HD1 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CZ     3 CE1  CE2  HZ  
CONECT      CE2    3 CZ   CD2  HE2 
CONECT      CD2    3 CE2  CG2  HD2 
CONECT      CG2    3 CD1  CD2  CB2 
CONECT      CB2    4 CG2  CA2 1HB2 2HB2 
CONECT      CA2    3 CB2  N2   C2  
CONECT      C2     3 CA2  N3   O2  
CONECT      O2     1 C2  
CONECT      N2     2 CA2  C1  
CONECT      C1     4 N2   CA1  N3   H1  
CONECT      CA1    4 C1   CB1  N1   HA1 
CONECT      CB1    4 CA1 1HB1 2HB1 3HB1 
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      N3     3 C2   C1   CA3 
CONECT      CA3    4 N3   C3  1HA3 2HA3 
CONECT      C3     3 CA3  OXT  O3  
CONECT      O3     2 C3   HO3 
CONECT      OXT    1 C3  
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT      HZ     1 CZ  
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      H1     1 C1  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
xxCONECT      HO3    1 O3  
END
HET    X9Q             37
HETSYN     X9Q CHROMOPHORE (ALA, PHE, GLY)
HETNAM     X9Q {(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO
HETNAM   2 X9Q -1H-IMIDAZOL-1-YL}ACETIC ACID
FORMUL      X9Q    C14 H17 N3 O3

RESIDUE   XAA     20
CONECT      C5     3 N1   C4   HC5 
CONECT      N1     2 C5   C2  
CONECT      C4     3 C5   S3   HC4 
CONECT      C2     3 N1   C6   S3  
CONECT      S3     2 C4   C2  
CONECT      C6     4 C2   N7   C8   HC6 
CONECT      N7     3 C6  1HN7 2HN7 
CONECT      C8     4 C6   C9   O10  HC8 
CONECT      C9     4 C8  1HC  2HC  3HC  
CONECT      O10    2 C8   H10 
CONECT      HC4    1 C4  
CONECT      HC6    1 C6  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
CONECT      HC8    1 C8  
CONECT     1HC     1 C9  
CONECT     2HC     1 C9  
CONECT     3HC     1 C9  
CONECT      H10    1 O10 
CONECT      HC5    1 C5  
END
HET    XAA             20
HETNAM     XAA (1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL
FORMUL      XAA    C6 H10 N2 O1 S1

RESIDUE   XAD     39
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O6'  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O6'    2 P    C6' 
CONECT      C6'    4 O6'  C5' 1H6' 2H6' 
CONECT      C5'    4 C6'  C4'  O5'  H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4' H4T' 
CONECT      C3'    4 C4'  C2' 1H3' 2H3' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C1'    4 C2'  O5'  N9   H1' 
CONECT      O5'    2 C5'  C1' 
CONECT      N9     3 C1'  C4   C8  
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   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C4   C2  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT     H4T'    1 O4' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
END
HET    XAD             39
HETSYN     XAD 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE
HETNAM     XAD 9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 XAD HEXOPYRANOSYL)-9H-PURIN-6-AMINE
FORMUL      XAD    C11 H16 N5 O6 P1

RESIDUE   XAE     42
CONECT      P      4 O3P  O5'  O1P  O2P 
CONECT      O1P    2 P   HO1P 
CONECT      O2P    1 P   
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  O3'  C2'  H3' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C1'    4 O4'  C2'  N9   H1' 
CONECT      O5'    2 P    C5' 
CONECT      N9     3 C1'  C10  C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C11 
CONECT      C5     3 C4   C6   CP  
CONECT      C4     3 C5   N3   CD  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N1   N3   H2  
CONECT      N3     2 C4   C2  
CONECT      C10    3 N9   CD   C11 
CONECT      C11    3 N7   C10  CP  
CONECT      CP     3 C5   C11  HP  
CONECT      CD     3 C4   C10  HD  
CONECT      O3'    2 C3'  H3T 
CONECT      O3P    2 P   HO3P 
CONECT     HO1P    1 O1P 
CONECT     HO3P    1 O3P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
CONECT      HP     1 CP  
CONECT      HD     1 CD  
CONECT      H3T    1 O3' 
END
HET    XAE             42
HETNAM     XAE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 XAE PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
FORMUL      XAE    C14 H16 N5 O6 P1

RESIDUE   XAL     39
CONECT      P      4 O1P  O5*  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C6*  C3*  H4* 
CONECT      C6*    3 C4*  C7*  H6* 
CONECT      C7*    3 C6*  C1*  H7* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 C7*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C6     3 N6   N1   C5  
CONECT      N6     3 C6  1HN6 2HN6 
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      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H6*    1 C6* 
CONECT      H7*    1 C7* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2     1 C2  
xxCONECT     3HOP    1 O3P 
END
HET    XAL             39
HETNAM     XAL [(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-
HETNAM   2 XAL YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XAL    C12 H16 N5 O5 P1

RESIDUE   XAN     15
CONECT      N9     3 C4   C8   HN9 
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   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      HN9    1 N9  
CONECT      HN3    1 N3  
CONECT      HN1    1 N1  
CONECT      H8     1 C8  
END
HET    XAN             15
HETNAM     XAN XANTHINE
FORMUL      XAN    C5 H4 N4 O2

RESIDUE   XAO     46
CONECT      C1     4 N    C7'  C2   H1  
CONECT      N      3 C1  1HN  2HN  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C7   H5  
CONECT      C6     4 C5  1H6  2H6  3H6  
CONECT      C7     4 C5  1H7  2H7  3H7  
CONECT      C7'    4 C1   C1' 1H7' 2H7' 
CONECT      C1'    4 C7'  C2'  C6'  H1' 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C6'    4 C1'  C5' 1H6' 2H6' 
CONECT      C3'    4 C2'  C4' 1H3' 2H3' 
CONECT      C5'    4 C6'  C4' 1H5' 2H5' 
CONECT      C4'    4 C3'  C5' 1H4' 2H4' 
CONECT      H1     1 C1  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H1'    1 C1' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H4'    1 C4' 
CONECT     2H4'    1 C4' 
END
HET    XAO             46
HETNAM     XAO CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
FORMUL      XAO    C14 H29 N1 O2

RESIDUE   XAT    100
CONECT      C1     4 C2   C6   C16  C17 
CONECT      C2     4 C1   C3  1H2  2H2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6   C18  O4  
CONECT      C6     4 C1   C5   C7   O4  
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  1H16 2H16 3H16 
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C5   C6  
CONECT      C21    4 C22  C26  C36  C37 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 C22  C24  O23  H23 
CONECT      C24    4 C23  C25 1H24 2H24 
CONECT      C25    4 C24  C26  C38  O24 
CONECT      C26    4 C21  C25  C27  O24 
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 1H36 2H36 3H36 
CONECT      C37    4 C21 1H37 2H37 3H37 
CONECT      C38    4 C25 1H38 2H38 3H38 
CONECT      C39    4 C29 1H39 2H39 3H39 
CONECT      C40    4 C33 1H40 2H40 3H40 
CONECT      O23    2 C23  H1  
CONECT      O24    2 C25  C26 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT      HO3    1 O3  
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
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     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT      H1     1 O23 
END
HET    XAT            100
HETSYN     XAT VIOLAXANTHIN
HETNAM     XAT (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'-
HETNAM   2 XAT TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
FORMUL      XAT    C40 H56 O4

RESIDUE   XBB     17
CONECT      C2     3 N1   C3   HC2 
CONECT      N1     2 C2   C6  
CONECT      C3     4 C2   C4  1HC3 2HC3 
CONECT      C6     4 N1   C5  1HC6 2HC6 
CONECT      C5     4 C6   C4   N7   HC5 
CONECT      C4     4 C3   C5  1HC4 2HC4 
CONECT      N7     3 C5  1HN7 2HN7 
CONECT      HC2    1 C2  
CONECT     1HC3    1 C3  
CONECT     2HC3    1 C3  
CONECT     1HC6    1 C6  
CONECT     2HC6    1 C6  
CONECT      HC5    1 C5  
CONECT     1HC4    1 C4  
CONECT     2HC4    1 C4  
CONECT     1HN7    1 N7  
CONECT     2HN7    1 N7  
END
HET    XBB             17
HETNAM     XBB (3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE
FORMUL      XBB    C5 H10 N2

RESIDUE   XBP     30
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     3 C1   C3   O2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      O1     2 C1   P1  
CONECT      O2     1 C2  
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C5   P2  
CONECT      P1     4 O1   O1P  O2P  O3P 
CONECT      P2     4 O5   O4P  O5P  O6P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    XBP             30
HETNAM     XBP XYLULOSE-1,5-BISPHOSPHATE
FORMUL      XBP    C5 H12 O11 P2

RESIDUE   XC2     62
CONECT      S6     2 C5   C6  
CONECT      C5     4 S6   C11 1H5C 2H5C 
CONECT      C11    4 C5   N10  H11  C23 
CONECT      N10    3 C11  C6   C10 
CONECT      C6     3 S6   N10  C7  
CONECT      C7     3 C6   C8   C22 
CONECT      C8     3 C7   C9   C24 
CONECT      C9     3 C8   C10  C26 
CONECT      C10    3 N10  C9   O25 
CONECT      O25    1 C10 
CONECT      C26    4 C9   N5  1H26 2H26 
CONECT      N5     3 C26  C1   C4  
CONECT      C1     4 N5   C2  1H1C 2H1C 
CONECT      C2     4 C1   O3  1H2C 2H2C 
CONECT      O3     2 C2   C34 
CONECT      C34    4 O3   C4  1H34 2H34 
CONECT      C4     4 N5   C34 1H4C 2H4C 
CONECT      C24    4 C8   C15 1H24 2H24 
CONECT      C15    3 C24  C20  C16 
CONECT      C20    3 C15  C19  H20 
CONECT      C19    3 C20  C18  H19 
CONECT      C18    3 C19  C17  H18 
CONECT      C17    3 C18  C21  C16 
CONECT      C21    3 C17  C27  H21 
CONECT      C27    3 C21  C28  H27 
CONECT      C28    3 C27  C29  H28 
CONECT      C29    3 C28  C16  H29 
CONECT      C16    3 C15  C17  C29 
CONECT      C22    4 C7   C31  C30  H22 
CONECT      C31    4 C22  C30 1H31 2H31 
CONECT      C30    4 C22  C31 1H30 2H30 
CONECT      C23    3 C11  O33  O32 
CONECT      O33    2 C23  H33 
CONECT      O32    1 C23 
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H11    1 C11 
CONECT      H22    1 C22 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H20    1 C20 
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H21    1 C21 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
xxCONECT      H33    1 O33 
END
HET    XC2             62
HETNAM     XC2 (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-
HETNAM   2 XC2 NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,
HETNAM   3 XC2 2-A]PYRIDINE-3-CARBOXYLIC ACID
FORMUL      XC2    C27 H28 N2 O4 S1

RESIDUE   XCC      9
CONECT     FE1     3 S4   S3   S2  
CONECT     FE2     1 S3  
CONECT     FE3     3 S1   S4   S2  
CONECT     FE4     3 S1   S3   S2  
CONECT      S1     3FE3  FE4  NI   
CONECT      S2     3FE1  FE3  FE4  
CONECT      S4     2FE1  FE3  
CONECT      S3     3FE1  FE2  FE4  
CONECT     NI      1 S1  
END
HET    XCC              9
HETSYN     XCC C CLUSTER
HETNAM     XCC FE(4)-NI(1)-S(4) CLUSTER
FORMUL      XCC    FE4 NI1 S4

RESIDUE   XCL     37
CONECT      P      4 O1P  O5*  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C6*  C3*  H4* 
CONECT      C6*    3 C4*  C7*  H6* 
CONECT      C7*    3 C6*  C1*  H7* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 C7*  C2*  N1   H1* 
CONECT      C6     3 C5   N1   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   N4   N3  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   O2   N1  
CONECT      O2     1 C2  
CONECT      N1     3 C1*  C6   C2  
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H6*    1 C6* 
CONECT      H7*    1 C7* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
xxCONECT     3HOP    1 O3P 
END
HET    XCL             37
HETNAM     XCL [(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-
HETNAM   2 XCL YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XCL    C11 H16 N3 O6 P1

RESIDUE   XCS     43
CONECT      P      4 O3P  O5'  O1P  O2P 
CONECT      O2P    1 P   
CONECT      C6     3 ND   C5   C8  
CONECT      C2     3 O2   N3   ND  
CONECT      O2     1 C2  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N3   N4   C5  
CONECT      N4     3 C4  1HN4 2HN4 
CONECT      C5     3 C6   C4   CP  
CONECT      O1P    2 P   HO1P 
CONECT      O5'    2 P    C5' 
CONECT      C5'    4 O5'  C4' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  C8   C2'  H1' 
CONECT      ND     3 C6   C2   HND 
CONECT      CP     3 C5   C7   HP  
CONECT      CD     3 C8   C7   HD  
CONECT      C8     3 C6   C1'  CD  
CONECT      C7     3 CP   CD   C7A 
CONECT      C7A    4 C7  1H7A 2H7A 3H7A 
CONECT      C2'    4 C1'  C3' 1H2' 2H2' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3'  H3T 
CONECT      O3P    2 P   HO3P 
CONECT     HO3P    1 O3P 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT     HO1P    1 O1P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      HND    1 ND  
CONECT      HP     1 CP  
CONECT      HD     1 CD  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H3T    1 O3' 
END
HET    XCS             43
HETNAM     XCS (1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-
HETNAM   2 XCS 8-YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-
HETNAM   3 XCS PENTITOL
FORMUL      XCS    C14 H18 N3 O7 P1

RESIDUE   XCT     37
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O6'  O1P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O6'    2 P    C6' 
CONECT      C6'    4 O6'  C5' 1H6' 2H6' 
CONECT      C5'    4 C6'  C4'  O5'  H5' 
CONECT      O5'    2 C5'  C1' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  H4T 
CONECT      C3'    4 C4'  C2' 1H3' 2H3' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C1'    4 O5'  C2'  N1   H1' 
CONECT      N1     3 C1'  C2   C6  
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      C6     3 N1   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C4     3 C5   N3   N4  
CONECT      N3     2 C2   C4  
CONECT      N4     3 C4  1HN4 2HN4 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H4T    1 O4' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
END
HET    XCT             37
HETSYN     XCT 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE
HETNAM     XCT 4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 XCT HEXOPYRANOSYL)PYRIMIDIN-2(1H)-ONE
FORMUL      XCT    C10 H16 N3 O7 P1

RESIDUE   XCY     52
CONECT      P      4 O5*  O3P  O1P  O2P 
CONECT      O3P    2 P   3HOP 
CONECT      O2P    2 P   2HOP 
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   CH   HN4 
CONECT      C5     3 C6   C4   H5  
CONECT      NZ     3 CB  1HNZ 2HNZ 
CONECT      CB     4 NZ   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  CD1 
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 N4   CZ  1HH  2HH  
CONECT      C2*    4 C1*  C3* 1H2* 2H2* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C3*  O4*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C1*    4 N1   C2*  O4*  H1* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      O1P    1 P   
CONECT     1HNZ    1 NZ  
CONECT     2HNZ    1 NZ  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT     1HH     1 CH  
CONECT     2HH     1 CH  
CONECT      HN4    1 N4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    XCY             52
HETNAM     XCY {5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-
HETNAM   2 XCY 1(2H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL
HETNAM   3 XCY DIHYDROGEN PHOSPHATE
FORMUL      XCY    C17 H23 N4 O7 P1

RESIDUE   XDL     17
CONECT      N1     3 C2   C6   H1  
CONECT      C2     3 N1   C3   O2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      O3     2 C3   HA  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 N1   C5  1H6C 2H6C 
CONECT      O2     1 C2  
CONECT      H1     1 N1  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H3     1 C3  
CONECT      HA     1 O3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
END
HET    XDL             17
HETSYN     XDL (3S)-3-HYDROXYPIPERIDIN-2-ONE
HETNAM     XDL XYLOSE-DERIVED ISOFAGOMINE LACTAM
FORMUL      XDL    C5 H9 N1 O2

RESIDUE   XDN     20
CONECT      C1     4 C2   N5  1H1  2H1  
CONECT      C2     4 C1   C3   O2   H2  
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   N5  1H5  2H5  
CONECT      N5     3 C1   C5   HN5 
CONECT     1H1     1 C1  
CONECT     2H1     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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HN5    1 N5  
END
HET    XDN             20
HETSYN     XDN XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN
HETNAM     XDN PIPERIDINE-3,4,5-TRIOL
FORMUL      XDN    C5 H11 N1 O3

RESIDUE   XDP     33
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     4 C1   C3   O21  O22 
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      O1     2 C1   P1  
CONECT      O21    2 C2  1HO2 
CONECT      O22    2 C2  2HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      O5     2 C5   P2  
CONECT      P1     4 O1   O1P  O2P  O3P 
CONECT      P2     4 O5   O4P  O5P  O6P 
CONECT      O1P    1 P1  
CONECT      O2P    2 P1  2HOP 
CONECT      O3P    2 P1  3HOP 
CONECT      O4P    1 P2  
CONECT      O5P    2 P2  5HOP 
CONECT      O6P    2 P2  6HOP 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1HO2    1 O21 
CONECT     2HO2    1 O22 
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
xxCONECT     5HOP    1 O5P 
xxCONECT     6HOP    1 O6P 
END
HET    XDP             33
HETNAM     XDP D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE
FORMUL      XDP    C5 H14 O12 P2

RESIDUE   XE       1
CONECT     XE      0
END
HET    XE               1
HETNAM     XE  XENON
FORMUL      XE     XE1

RESIDUE   XE4     63
CONECT      C1     4 C6  1H1  2H1   C2  
CONECT      C2     4 C1   H2   O1   C3  
CONECT      C3     4 C2   C4  1H3  2H3  
CONECT      C4     4 C3   O2   H4   C5  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     3 C1   C5   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   C15  C11 
CONECT      C10    3 C5  1H10 2H10 
CONECT      O1     2 C2   HO1 
CONECT      O2     2 C4   HO2 
CONECT      C11    4 C9   C16  C12  H11 
CONECT      C12    4 C11  C13  C26  C18 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C9   C14 1H15 2H15 
CONECT      C16    4 C11  C17 1H16 2H16 
CONECT      C17    4 C16  C18 1H17 2H17 
CONECT      C18    4 C12  C17  H18  C19 
CONECT      C19    2 C18  C20 
CONECT      C20    2 C19  C21 
CONECT      C21    2 C20  C22 
CONECT      C22    2 C21  C23 
CONECT      C23    4 C22  O3   C24  C25 
CONECT      C24    4 C23 1H24 2H24 3H24 
CONECT      O3     2 C23  HO3 
CONECT      C25    4 C23 1H25 2H25 3H25 
CONECT      C26    4 C12 1H26 2H26 3H26 
CONECT      HO2    1 O2  
CONECT      H4     1 C4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT      H18    1 C18 
CONECT      HO3    1 O3  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H11    1 C11 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO1    1 O1  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
END
HET    XE4             63
HETSYN     XE4 21-NOR-CALCITRIOL-20(22),23-DIYNE
HETNAM     XE4 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)
HETNAM   2 XE4 -OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-
HETNAM   3 XE4 METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z)
FORMUL      XE4    C26 H34 O3

RESIDUE   XED     46
CONECT      C1     4 C2   N3  1H1C 2H1C 
CONECT      C2     4 C1   N4  1H2C 2H2C 
CONECT      N3     3 C1   C5   C8  
CONECT      N4     3 C2   C6   C7  
CONECT      C5     4 N3   C6  1H5C 2H5C 
CONECT      C6     4 N4   C5  1H6C 2H6C 
CONECT      C7     4 N4  1H7C 2H7C 3H7C 
CONECT      C8     3 N3   C9   C10 
CONECT      C9     3 C8   C12  O15 
CONECT      C10    3 C8   F11  C13 
CONECT      F11    1 C10 
CONECT      C12    3 C9   C14  N16 
CONECT      C13    3 C10  C14  H13 
CONECT      C14    3 C12  C13  C22 
CONECT      O15    2 C9   C19 
CONECT      N16    3 C12  C17  C18 
CONECT      C17    3 N16  C21  H17 
CONECT      C18    4 N16  C19  C20  H18 
CONECT      C19    4 O15  C18 1H19 2H19 
CONECT      C20    4 C18 1H20 2H20 3H20 
CONECT      C21    3 C17  C22  C24 
CONECT      C22    3 C14  C21  O26 
CONECT      O23    1 C24 
CONECT      C24    3 C21  O23  O25 
CONECT      O25    2 C24  H25 
CONECT      O26    1 C22 
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     3H7C    1 C7  
CONECT      H13    1 C13 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
xxCONECT      H25    1 O25 
END
HET    XED             46
HETNAM     XED DEXTROFLOXACINE
FORMUL      XED    C18 H20 N3 O4 F1

RESIDUE   XGA     43
CONECT      P      4 O3P  O5'  O1P  O2P 
CONECT      O1P    2 P   HO1P 
CONECT      O2P    1 P   
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
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      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C1'    4 O4'  C2'  N9   H1' 
CONECT      N9     3 C1'  C10  C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C11 
CONECT      C4     3 N3   C5   CD  
CONECT      C5     3 C4   C6   CP  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   C6   HN1 
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
CONECT      C10    3 N9   CD   C11 
CONECT      C11    3 N7   C10  CP  
CONECT      CP     3 C5   C11  HP  
CONECT      CD     3 C4   C10  HD  
CONECT      O3'    2 C3'  H3T 
CONECT      O3P    2 P   HO3P 
CONECT     HO1P    1 O1P 
CONECT     HO3P    1 O3P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
CONECT      HP     1 CP  
CONECT      HD     1 CD  
CONECT      H3T    1 O3' 
END
HET    XGA             43
HETNAM     XGA 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 XGA PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]
HETNAM   3 XGA QUINAZOLIN-8-ONE
FORMUL      XGA    C14 H16 N5 O7 P1

RESIDUE   XGL     40
CONECT      P      4 O1P  O5*  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C6*  C3*  H4* 
CONECT      C6*    3 C4*  C7*  H6* 
CONECT      C7*    3 C6*  C1*  H7* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 C7*  C2*  N9   H1* 
CONECT      N9     3 C1*  C4   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C6     3 O6   N1   C5  
CONECT      O6     1 C6  
CONECT      C5     3 N7   C6   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   N2  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C6   C2   HN1 
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H6*    1 C6* 
CONECT      H7*    1 C7* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
xxCONECT     3HOP    1 O3P 
END
HET    XGL             40
HETNAM     XGL [(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-
HETNAM   2 XGL YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XGL    C12 H16 N5 O6 P1

RESIDUE   XGU     40
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O6'  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O6'    2 P    C6' 
CONECT      C6'    4 O6'  C5' 1H6' 2H6' 
CONECT      C5'    4 C6'  O5'  C4'  H5' 
CONECT      O5'    2 C5'  C1' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4' H4T' 
CONECT      C3'    4 C4'  C2' 1H3' 2H3' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C1'    4 O5'  C2'  N9   H1' 
CONECT      N9     3 C1'  C4   C8  
CONECT      C8     3 N9   N7   H8  
CONECT      N7     2 C8   C5  
CONECT      C4     3 N9   N3   C5  
CONECT      C5     3 N7   C4   C6  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N2   N1  
CONECT      N2     3 C2  1HN2 2HN2 
CONECT      N1     3 C2   C6   HN1 
CONECT      C6     3 C5   N1   O6  
CONECT      O6     1 C6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT     H4T'    1 O4' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN1    1 N1  
END
HET    XGU             40
HETSYN     XGU 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE
HETNAM     XGU 2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 XGU HEXOPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE
FORMUL      XGU    C11 H16 N5 O7 P1

RESIDUE   XIF     19
CONECT      N1     3 C2   C6   HN1 
CONECT      C2     4 N1   C3  1H2  2H2  
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  1H5  2H5  
CONECT      C6     4 N1   C5  1H6  2H6  
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
END
HET    XIF             19
HETSYN     XIF XYLOSE-DERIVED ISOFAGOMINE
HETNAM     XIF PIPERIDINE-3,4-DIOL
FORMUL      XIF    C5 H11 N1 O2

RESIDUE   XIH     52
CONECT      C5     3 C6   N16  C3  
CONECT      C6     3 C5   N7   N26 
CONECT      C8     3 N9   N7   N16 
CONECT      C10    4 N9  1H10 2H10  C11 
CONECT      C13    4 N14  H13  C15  C12 
CONECT      C15    4 C13 1H15 2H15  N9  
CONECT      C17    4 N16 1H17 2H17  C18 
CONECT      C20    3 C19  H20  C21 
CONECT      C21    3 C20  H21  C22 
CONECT      C22    3 C21  H22  C23 
CONECT      C24    2 C23  N25 
CONECT      C28    3 N    O29  N26 
CONECT      C      4 N   1H   2H   3H   
CONECT      N      3 C28  C    C3  
CONECT      C3     3 C5   N    O   
CONECT      O      1 C3  
CONECT      N7     2 C6   C8  
CONECT      N9     3 C8   C10  C15 
CONECT      C11    4 C10 1H11 2H11  C12 
CONECT      C12    4 C13  C11 1H12 2H12 
CONECT      N14    3 C13 1H14 2H14 
CONECT      N16    3 C5   C8   C17 
CONECT      C18    3 C17  C19  C23 
CONECT      C19    3 C20  C18  H19 
CONECT      C23    3 C22  C24  C18 
CONECT      N25    1 C24 
CONECT      N26    3 C6   C28  C27 
CONECT      C27    4 N26 1H27 2H27 3H27 
CONECT      O29    1 C28 
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H      1 C   
CONECT     2H      1 C   
CONECT     3H      1 C   
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
END
HET    XIH             52
HETNAM     XIH 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-
HETNAM   2 XIH DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)
HETNAM   3 XIH BENZONITRILE
FORMUL      XIH    C20 H23 N7 O2

RESIDUE   XIL     35
CONECT      C1     4 C2   O5   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 C4   HO4 
CONECT      C5     4 C4   O5  1H5  2H5  
CONECT      O5     2 C1   C5  
CONECT      N1'    3 C2'  C6'  HN' 
CONECT      C2'    3 N1'  C3'  O2' 
CONECT      C3'    4 C2'  O3'  C4'  H3' 
CONECT      O2'    1 C2' 
CONECT      O3'    2 C3'  HO' 
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      O4'    2 C1   C4' 
CONECT      C5'    4 C4'  C6' 1H5' 2H5' 
CONECT      C6'    4 N1'  C5' 1H6' 2H6' 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HN'    1 N1' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      HO'    1 O3' 
END
HET    XIL             35
HETNAM     XIL 3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-
HETNAM   2 XIL YLOXY)-PIPERIDIN-2-ONE
FORMUL      XIL    C10 H17 N1 O7

RESIDUE   XIM     22
CONECT      C1     3 C2   N1   N21 
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   N1  1H5  2H5  
CONECT      N1     3 C1   C5   C17 
CONECT      C17    3 N1   C18  H17 
CONECT      C18    3 C17  N21  H18 
CONECT      N21    2 C1   C18 
CONECT      O2     2 C2   HO2 
CONECT      O3     2 C3   HO3 
CONECT      O4     2 C4   HO4 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT     1H5     1 C5  
CONECT     2H5     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  
END
HET    XIM             22
HETSYN     XIM XYLOSE-DERIVED IMIDAZOLE
HETNAM     XIM 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      XIM    C7 H10 N2 O3

RESIDUE   XK2     84
CONECT      C1     3 N2   N7   O1  
CONECT      O1     1 C1  
CONECT      N2     3 C1   C2   C3  
CONECT      C2     4 N2   C20 1H2  2H2  
CONECT      C3     4 N2   C4   C31  H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   O5   H5  
CONECT      O5     2 C5   HO5 
CONECT      C6     4 C5   N7   C61  H6  
CONECT      N7     3 C1   C6   C7  
CONECT      C7     4 N7   C70 1H7  2H7  
CONECT      C20    3 C2   C21  C29 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  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  C29 
CONECT      C29    3 C20  C28  H29 
CONECT      C31    4 C3   C32 1H31 2H31 
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 1H61 2H61 
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  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  H76 
CONECT      C77    3 C72  C76  C78 
CONECT      C78    3 C77  C79  H78 
CONECT      C79    3 C70  C78  H79 
CONECT     1H2     1 C2  
CONECT     2H2     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     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H24    1 C24 
CONECT      H25    1 C25 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H61    1 C61 
CONECT     2H61    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      H76    1 C76 
CONECT      H78    1 C78 
CONECT      H79    1 C79 
END
HET    XK2             84
HETNAM     XK2 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-
HETNAM   2 XK2 DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-
HETNAM   3 XK2 BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE
FORMUL      XK2    C41 H38 N2 O3

RESIDUE   XL1      9
CONECT      CA     4 CB  1HA  2HA  3HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   HSG 
CONECT      HSG    1 SG  
CONECT     1HA     1 CA  
CONECT     2HA     1 CA  
CONECT     3HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
END
HET    XL1              9
HETNAM     XL1 ETHANETHIOL
FORMUL      XL1    C2 H6 S1

RESIDUE   XLC     57
CONECT      C1     3 C2   C6   N7  
CONECT      C2     3 C1   C3   HC2 
CONECT      C3     3 C2   C4   HC3 
CONECT      C4     3 C3  CL1   C5  
CONECT     CL1     1 C4  
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT      N7     3 C1   C9   HN7 
CONECT      C9     3 N7   O10  C11 
CONECT      O10    1 C9  
CONECT      C11    3 C9   C12  C16 
CONECT      C12    3 C11  C13  N17 
CONECT      C13    3 C12  C14 HC13 
CONECT      C14    3 C13  C15 HC14 
CONECT      C15    3 C14 CL2   C16 
CONECT     CL2     1 C15 
CONECT      C16    3 C11  C15 HC16 
CONECT      N17    3 C12  C19 HN17 
CONECT      C19    3 N17  O20  C21 
CONECT      O20    1 C19 
CONECT      C21    3 C19  S22  C25 
CONECT      S22    2 C21  C23 
CONECT      C23    3 S22  C24 HC23 
CONECT      C24    3 C23  C25  C26 
CONECT      C25    3 C21  C24 CL3  
CONECT     CL3     1 C25 
CONECT      C26    4 C24  N27 1H26 2H26 
CONECT      N27    3 C26  C29  C34 
CONECT      C29    4 N27  C30 1H29 2H29 
CONECT      C30    4 C29  N31 1H30 2H30 
CONECT      N31    3 C30  C33  C35 
CONECT      C33    4 N31  C34 1H33 2H33 
CONECT      C34    4 N27  C33 1H34 2H34 
CONECT      C35    4 N31 1H35 2H35 3H35 
CONECT      HC3    1 C3  
CONECT      HC2    1 C2  
CONECT      HC6    1 C6  
CONECT      HC5    1 C5  
CONECT      HN7    1 N7  
CONECT     HC16    1 C16 
CONECT     HC14    1 C14 
CONECT     HC13    1 C13 
CONECT     HN17    1 N17 
CONECT     HC23    1 C23 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
END
HET    XLC             57
HETNAM     XLC 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]
HETNAM   2 XLC CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-
HETNAM   3 XLC THIOPHENECARBOXAMIDE
FORMUL      XLC    C24 H23 CL3 N4 O2 S1

RESIDUE   XLD     56
CONECT      C1     3 N2   C6   N7  
CONECT      N2     2 C1   C3  
CONECT      C3     3 N2   C4   HC3 
CONECT      C4     3 C3   C5  CL1  
CONECT     CL1     1 C4  
CONECT      C5     3 C4   C6   HC5 
CONECT      C6     3 C1   C5   HC6 
CONECT      N7     3 C1   C9   HN7 
CONECT      C9     3 N7   O10  C11 
CONECT      O10    1 C9  
CONECT      C11    3 C9   C12  C16 
CONECT      C12    3 C11  C13  N19 
CONECT      C13    3 C12  C14  O17 
CONECT      C14    3 C13  C15 1H14 
CONECT      C15    3 C14 CL2   C16 
CONECT     CL2     1 C15 
CONECT      C16    3 C11  C15 1H16 
CONECT      O17    2 C13  C18 
CONECT      C18    4 O17 1H18 2H18 3H18 
CONECT      N19    3 C12  C20 1H19 
CONECT      C20    3 N19  O21  C22 
CONECT      O21    1 C20 
CONECT      C22    3 C20  S23  C26 
CONECT      S23    2 C22  C24 
CONECT      C24    3 S23  C25 1H24 
CONECT      C25    3 C24  C26  C28 
CONECT      C26    3 C22  C25 CL3  
CONECT     CL3     1 C26 
CONECT      C28    4 C25  N29 1H28 2H28 
CONECT      N29    3 C28  C31  C32 
CONECT      C31    4 N29 1H31 2H31 3H31 
CONECT      C32    3 N29  N33  O36 
CONECT      N33    2 C32  C34 
CONECT      C34    4 N33  C35 1H34 2H34 
CONECT      C35    4 C34  O36 1H35 2H35 
CONECT      O36    2 C32  C35 
CONECT      HC5    1 C5  
CONECT      HC6    1 C6  
CONECT      HC3    1 C3  
CONECT      HN7    1 N7  
CONECT     1H16    1 C16 
CONECT     1H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 N19 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT     1H24    1 C24 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
END
HET    XLD             56
HETNAM     XLD 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]
HETNAM   2 XLD CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-
HETNAM   3 XLD OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE
FORMUL      XLD    C23 H20 N5 CL3 O4 S1

RESIDUE   XLM     44
CONECT      C1     4 C2   O5   O3'  H1  
CONECT      C2     4 C1   O2   C3   H2  
CONECT      C3     4 C2   O3   C4   H3  
CONECT      C4     4 C3   O4   C5   H4  
CONECT      C5     4 C4   O5  1H5C 2H5C 
CONECT      O2     2 C2   HA  
CONECT      O3     2 C3   HB  
CONECT      O4     2 C4   HC  
CONECT      O5     2 C1   C5  
CONECT      C1'    4 O1'  C2'  O5'  H1' 
CONECT      C2'    4 C1'  O2'  C3'  H2' 
CONECT      C3'    4 C2'  O3'  C4'  H3' 
CONECT      C4'    4 C3'  O4'  C5'  H4' 
CONECT      C5'    4 C4'  O5'  C6'  H5' 
CONECT      C6'    4 C5'  O6' 1H6' 2H6' 
CONECT      C7'    4 O1' 1H7' 2H7' 3H7' 
CONECT      O1'    2 C1'  C7' 
CONECT      O2'    2 C2'  HD  
CONECT      O3'    2 C1   C3' 
CONECT      O4'    2 C4'  HE  
CONECT      O5'    2 C1'  C5' 
CONECT      O6'    2 C6'  H6' 
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     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT      H1'    1 C1' 
CONECT      H2'    1 C2' 
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT     3H7'    1 C7' 
CONECT      HD     1 O2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      HE     1 O4' 
CONECT      H5'    1 C5' 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H6'    1 O6' 
END
HET    XLM             44
HETNAM     XLM METHYL 3-O-BETA-D-XYLOPYRANOSYL-ALPHA-D-MANNOPYRANOSIDE
FORMUL      XLM    C12 H22 O10

RESIDUE   XLS     20
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   O5  1H5  2H5  
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      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
END
HET    XLS             20
HETNAM     XLS D-XYLOSE (LINEAR FORM)
FORMUL      XLS    C5 H10 O5

RESIDUE   XMA     67
CONECT      C1     3 C6   C2   H1  
CONECT      C2     3 C1   S12  C5  
CONECT      C3     3 C4   C9   C6  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C2   C4   H5  
CONECT      C6     3 C1   C3   C8  
CONECT     CL7     1 C11 
CONECT      C8     3 C6   C10  H8  
CONECT      C9     3 C3   H9   C11 
CONECT      C10    3 C8   C11  H10 
CONECT      C11    3CL7   C9   C10 
CONECT      S12    4 C2   N18  O13  O14 
CONECT      O13    1 S12 
CONECT      O14    1 S12 
CONECT      C15    3 N24  O16  C17 
CONECT      O16    1 C15 
CONECT      C17    4 C15 1H17 2H17  N18 
CONECT      N18    3 S12  C17  C23 
CONECT      C19    4 O34  N24  C23  C20 
CONECT      C20    4 C19 1H20 2H20  O21 
CONECT      O21    2 C20  C22 
CONECT      C22    4 O21 1H22 2H22 3H22 
CONECT      C23    4 N18  C19 1H23 2H23 
CONECT      N24    3 C15  C19  C25 
CONECT      C25    4 N24  C33 1H25 2H25 
CONECT      C26    3 H26  N36  C29 
CONECT      N27    3 C28  C32  C30 
CONECT      C28    3 N27  C31  C29 
CONECT      C29    3 C26  C28  H29 
CONECT      C30    4 N27  C35 1H30 2H30 
CONECT      C31    3 C28  C37  H31 
CONECT      C32    4 N27 1H32 2H32  C38 
CONECT      C33    4 C25  C38  O34  C35 
CONECT      O34    2 C19  C33 
CONECT      C35    4 C30  C33 1H35 2H35 
CONECT      N36    2 C26  C37 
CONECT      C37    3 C31  N36  H37 
CONECT      C38    4 C32  C33 1H38 2H38 
CONECT      H26    1 C26 
CONECT      H37    1 C37 
CONECT      H31    1 C31 
CONECT      H29    1 C29 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H5     1 C5  
CONECT      H4     1 C4  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H8     1 C8  
CONECT      H1     1 C1  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
END
HET    XMA             67
HETNAM     XMA (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A
HETNAM   2 XMA -(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,
HETNAM   3 XMA 2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE
FORMUL      XMA    C27 H29 N4 O5 CL1 S1

RESIDUE   XMB     75
CONECT      C1     3 O2   N3   C25 
CONECT      O2     1 C1  
CONECT      N3     3 C1   C4   C9  
CONECT      C4     4 N3   C5  1H4  2H4  
CONECT      C5     4 C4   S6  1H5  2H5  
CONECT      S6     4 C5   O7   O8   C10 
CONECT      O7     1 S6  
CONECT      O8     1 S6  
CONECT      C9     4 N3   C10 1H9  2H9  
CONECT      C10    4 S6   C9  1H10 2H10 
CONECT      C11    3 C12  C16  H11 
CONECT      C12    3 C11  C15  S22 
CONECT      C13    3 C14  C16  C18 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C12  C14  H15 
CONECT      C16    3 C11  C13  C17 
CONECT      C17    3 C16  C19  H17 
CONECT      C18    3 C13  C20  H18 
CONECT      C19    3 C17  C20  H19 
CONECT      C20    3 C18  C19 CL21 
CONECT     CL21    1 C20 
CONECT      S22    4 C12  O23  N24  O28 
CONECT      O23    1 S22 
CONECT      N24    3 S22  C26  H24 
CONECT      C25    4 C1   C26  N27  H25 
CONECT      C26    4 N24  C25 1H26 2H26 
CONECT      N27    3 C25  C29  H27 
CONECT      O28    1 S22 
CONECT      C29    4 N27  C37 1H29 2H29 
CONECT      C30    3 C33  N39  H30 
CONECT      N31    3 C32  C34  C36 
CONECT      C32    3 N31  C33  C35 
CONECT      C33    3 C30  C32  H33 
CONECT      C34    4 N31  C38 1H34 2H34 
CONECT      C35    3 C32  C40  H35 
CONECT      C36    4 N31  C41 1H36 2H36 
CONECT      C37    4 C29  C38  C41  H37 
CONECT      C38    4 C34  C37 1H38 2H38 
CONECT      N39    2 C30  C40 
CONECT      C40    3 C35  N39  H40 
CONECT      C41    4 C36  C37 1H41 2H41 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H25    1 C25 
CONECT      H27    1 N27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT      H33    1 C33 
CONECT      H30    1 C30 
CONECT      H40    1 C40 
CONECT      H35    1 C35 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H24    1 N24 
CONECT      H11    1 C11 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
END
HET    XMB             75
HETNAM     XMB 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-
HETNAM   2 XMB 1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]
HETNAM   3 XMB PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE
FORMUL      XMB    C28 H34 N5 O5 CL1 S2

RESIDUE   XMC     76
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C5   S12 
CONECT      C3     3 C4   C6   C9  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C2   C4   H5  
CONECT      C6     3 C1   C3   C8  
CONECT     CL7     1 C11 
CONECT      C8     3 C6   C10  H8  
CONECT      C9     3 C3   C11  H9  
CONECT      C10    3 C8   C11  H10 
CONECT      C11    3CL7   C9   C10 
CONECT      S12    4 C2   O13  N17  O29 
CONECT      O13    1 S12 
CONECT      C14    3 O15  C16  N28 
CONECT      O15    1 C14 
CONECT      C16    4 C14  N17 1H16 2H16 
CONECT      N17    3 S12  C16  C27 
CONECT      C18    4 C19  C27  N28  H18 
CONECT      C19    3 C18  O20  N21 
CONECT      O20    1 C19 
CONECT      N21    3 C19  C22  C25 
CONECT      C22    4 N21  C23 1H22 2H22 
CONECT      C23    4 C22  O24 1H23 2H23 
CONECT      O24    2 C23  C26 
CONECT      C25    4 N21  C26 1H25 2H25 
CONECT      C26    4 O24  C25 1H26 2H26 
CONECT      C27    4 N17  C18 1H27 2H27 
CONECT      N28    3 C14  C18  C30 
CONECT      O29    1 S12 
CONECT      C30    4 N28  C38 1H30 2H30 
CONECT      C31    3 C34  N40  H31 
CONECT      N32    3 C33  C35  C37 
CONECT      C33    3 N32  C34  C36 
CONECT      C34    3 C31  C33  H34 
CONECT      C35    4 N32  C39 1H35 2H35 
CONECT      C36    3 C33  C41  H36 
CONECT      C37    4 N32  C42 1H37 2H37 
CONECT      C38    4 C30  C39  C42  H38 
CONECT      C39    4 C35  C38 1H39 2H39 
CONECT      N40    2 C31  C41 
CONECT      C41    3 C36  N40  H41 
CONECT      C42    4 C37  C38 1H42 2H42 
CONECT      H8     1 C8  
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H18    1 C18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT      H34    1 C34 
CONECT      H31    1 C31 
CONECT      H41    1 C41 
CONECT      H36    1 C36 
END
HET    XMC             76
HETNAM     XMC 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-
HETNAM   2 XMC (4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]
HETNAM   3 XMC CARBONYL]MORPHOLINE
FORMUL      XMC    C30 H34 N5 O5 CL1 S1

RESIDUE   XMD     70
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C5   S12 
CONECT      C3     3 C4   C6   C9  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C2   C4   H5  
CONECT      C6     3 C1   C3   C8  
CONECT     CL7     1 C11 
CONECT      C8     3 C6   C10  H8  
CONECT      C9     3 C3   C11  H9  
CONECT      C10    3 C8   C11  H10 
CONECT      C11    3CL7   C9   C10 
CONECT      S12    4 C2   O13  N21  O26 
CONECT      O13    1 S12 
CONECT      C14    4 C15  C20  N25  H14 
CONECT      C15    3 C14  O16  O19 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16  C18 1H17 2H17 
CONECT      C18    4 C17 1H18 2H18 3H18 
CONECT      O19    1 C15 
CONECT      C20    4 C14  N21 1H20 2H20 
CONECT      N21    3 S12  C20  C24 
CONECT      C22    3 O23  C24  N25 
CONECT      O23    1 C22 
CONECT      C24    4 N21  C22 1H24 2H24 
CONECT      N25    3 C14  C22  C27 
CONECT      O26    1 S12 
CONECT      C27    4 N25  C35 1H27 2H27 
CONECT      C28    3 C31  N37  H28 
CONECT      N29    3 C30  C32  C34 
CONECT      C30    3 N29  C31  C33 
CONECT      C31    3 C28  C30  H31 
CONECT      C32    4 N29  C36 1H32 2H32 
CONECT      C33    3 C30  C38  H33 
CONECT      C34    4 N29  C39 1H34 2H34 
CONECT      C35    4 C27  C36  C39  H35 
CONECT      C36    4 C32  C35 1H36 2H36 
CONECT      N37    2 C28  C38 
CONECT      C38    3 C33  N37  H38 
CONECT      C39    4 C34  C35 1H39 2H39 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H8     1 C8  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H14    1 C14 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT      H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H31    1 C31 
CONECT      H28    1 C28 
CONECT      H33    1 C33 
CONECT      H38    1 C38 
END
HET    XMD             70
HETNAM     XMD (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-
HETNAM   2 XMD [[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-
HETNAM   3 XMD PIPERAZINECARBOXYLIC ACID ETHYL ESTER
FORMUL      XMD    C28 H31 N4 O5 CL1 S1

RESIDUE   XME     65
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C5   S12 
CONECT      C3     3 C4   C6   C9  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C2   C4   H5  
CONECT      C6     3 C1   C3   C8  
CONECT     CL7     1 C11 
CONECT      C8     3 C6   C10  H8  
CONECT      C9     3 C3   C11  H9  
CONECT      C10    3 C8   C11  H10 
CONECT      C11    3CL7   C9   C10 
CONECT      S12    4 C2   O13  N17  O21 
CONECT      O13    1 S12 
CONECT      C14    3 O15  C16  N20 
CONECT      O15    1 C14 
CONECT      C16    4 C14  N17 1H16 2H16 
CONECT      N17    3 S12  C16  C19 
CONECT      C18    4 C19  N20 1H18 2H18 
CONECT      C19    4 N17  C18 1H19 2H19 
CONECT      N20    3 C14  C18  C22 
CONECT      O21    1 S12 
CONECT      C22    4 N20  C30 1H22 2H22 
CONECT      C23    3 C26  N35  H23 
CONECT      N24    3 C25  C27  C29 
CONECT      C25    3 N24  C26  C28 
CONECT      C26    3 C23  C25  H26 
CONECT      C27    4 N24  C34 1H27 2H27 
CONECT      C28    3 C25  C36  H28 
CONECT      C29    4 N24  C37 1H29 2H29 
CONECT      C30    4 C22  C31  C34  C37 
CONECT      C31    3 C30  N32  H31 
CONECT      N32    2 C31  O33 
CONECT      O33    2 N32  H33 
CONECT      C34    4 C27  C30 1H34 2H34 
CONECT      N35    2 C23  C36 
CONECT      C36    3 C28  N35  H36 
CONECT      C37    4 C29  C30 1H37 2H37 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H8     1 C8  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT      H31    1 C31 
CONECT      H33    1 O33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H28    1 C28 
CONECT      H36    1 C36 
CONECT      H23    1 C23 
CONECT      H26    1 C26 
END
HET    XME             65
HETNAM     XME 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-
HETNAM   2 XME HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]
HETNAM   3 XME METHYL]PIPERAZINONE
FORMUL      XME    C26 H28 N5 O4 CL1 S1

RESIDUE   XMF     65
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C5   S12 
CONECT      C3     3 C4   C6   C9  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C2   C4   H5  
CONECT      C6     3 C1   C3   C8  
CONECT     CL7     1 C11 
CONECT      C8     3 C6   C10  H18 
CONECT      C9     3 C3   C11  H9  
CONECT      C10    3 C8   C11  H10 
CONECT      C11    3CL7   C9   C10 
CONECT      S12    4 C2   O13  N16  O21 
CONECT      O13    1 S12 
CONECT      C14    4 C15  N20 1H14 2H14 
CONECT      C15    4 C14  N16 1H15 2H15 
CONECT      N16    3 S12  C15  C19 
CONECT      C17    3 O18  C19  N20 
CONECT      O18    1 C17 
CONECT      C19    4 N16  C17 1H19 2H19 
CONECT      N20    3 C14  C17  C22 
CONECT      O21    1 S12 
CONECT      C22    4 N20  C30 1H22 2H22 
CONECT      C23    3 C26  N34  H23 
CONECT      N24    3 C25  C27  C29 
CONECT      C25    3 N24  C26  C28 
CONECT      C26    3 C23  C25  H26 
CONECT      C27    4 N24  C33 1H27 2H27 
CONECT      C28    3 C25  C35  H28 
CONECT      C29    4 N24  C36 1H29 2H29 
CONECT      C30    4 C22  C31  C33  C36 
CONECT      C31    4 C30  O32 1H31 2H31 
CONECT      O32    2 C31  H32 
CONECT      C33    4 C27  C30 1H33 2H33 
CONECT      N34    2 C23  C35 
CONECT      C35    3 C28  N34  H35 
CONECT      C36    4 C29  C30 1H36 2H36 
CONECT      H9     1 C9  
CONECT      H10    1 C10 
CONECT      H18    1 C8  
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H32    1 O32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H26    1 C26 
CONECT      H23    1 C23 
CONECT      H28    1 C28 
CONECT      H35    1 C35 
END
HET    XMF             65
HETNAM     XMF 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-
HETNAM   2 XMF HYDROXYMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]
HETNAM   3 XMF PIPERAZINONE
FORMUL      XMF    C26 H29 N4 O4 CL1 S1

RESIDUE   XMG     65
CONECT      C1     4 N9   C32 1H1  2H1  
CONECT      S2     4 O3   N6   O10  C12 
CONECT      O3     1 S2  
CONECT      C4     4 C5   N9  1H4  2H4  
CONECT      C5     4 C4   N6  1H5  2H5  
CONECT      N6     3 S2   C5   C8  
CONECT      C7     4 C8   N9   C22  H7  
CONECT      C8     4 N6   C7  1H8  2H8  
CONECT      N9     3 C1   C4   C7  
CONECT      O10    1 S2  
CONECT      C11    3 C12  C16  H11 
CONECT      C12    3 S2   C11  C15 
CONECT      C13    3 C14  C16  C19 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C12  C14  H15 
CONECT      C16    3 C11  C13  C18 
CONECT     CL17    1 C21 
CONECT      C18    3 C16  C20  H18 
CONECT      C19    3 C13  C21  H19 
CONECT      C20    3 C18  C21  H20 
CONECT      C21    3CL17  C19  C20 
CONECT      C22    3 C7   O23  O24 
CONECT      O23    1 C22 
CONECT      O24    2 C22  H24 
CONECT      C25    3 C28  N34  H25 
CONECT      N26    3 C27  C29  C31 
CONECT      C27    3 N26  C28  C30 
CONECT      C28    3 C25  C27  H28 
CONECT      C29    4 N26  C33 1H29 2H29 
CONECT      C30    3 C27  C35  H30 
CONECT      C31    4 N26  C36 1H31 2H31 
CONECT      C32    4 C1   C33  C36  H32 
CONECT      C33    4 C29  C32 1H33 2H33 
CONECT      N34    2 C25  C35 
CONECT      C35    3 C30  N34  H35 
CONECT      C36    4 C31  C32 1H36 2H36 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      H11    1 C11 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      H7     1 C7  
xxCONECT      H24    1 O24 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT      H28    1 C28 
CONECT      H25    1 C25 
CONECT      H30    1 C30 
CONECT      H35    1 C35 
END
HET    XMG             65
HETNAM     XMG 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-
HETNAM   2 XMG PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-
HETNAM   3 XMG PIPERAZINECARBOXYLIC ACID
FORMUL      XMG    C26 H29 N4 O4 CL1 S1

RESIDUE   XMH     71
CONECT      C1     4 C9   N21 1H1  2H1  
CONECT      C2     3 C5   N11  H2  
CONECT      N3     3 C4   C6   C8  
CONECT      C4     3 N3   C5   C7  
CONECT      C5     3 C2   C4   H5  
CONECT      C6     4 N3   C10 1H6  2H6  
CONECT      C7     3 C4   C12  H7  
CONECT      C8     4 N3   C13 1H8  2H8  
CONECT      C9     4 C1   C10  C13  H9  
CONECT      C10    4 C6   C9  1H10 2H10 
CONECT      N11    2 C2   C12 
CONECT      C12    3 C7   N11  H12 
CONECT      C13    4 C8   C9  1H13 2H13 
CONECT      S14    4 O15  N18  O22  C24 
CONECT      O15    1 S14 
CONECT      C16    4 C17  N21  C34  H16 
CONECT      C17    4 C16  N18 1H17 2H17 
CONECT      N18    3 S14  C17  C20 
CONECT      C19    4 C20  N21 1H19 2H19 
CONECT      C20    4 N18  C19 1H20 2H20 
CONECT      N21    3 C1   C16  C19 
CONECT      O22    1 S14 
CONECT      C23    3 C24  C28  H23 
CONECT      C24    3 S14  C23  C27 
CONECT      C25    3 C26  C28  C31 
CONECT      C26    3 C25  C27  H26 
CONECT      C27    3 C24  C26  H27 
CONECT      C28    3 C23  C25  C30 
CONECT     CL29    1 C33 
CONECT      C30    3 C28  C32  H30 
CONECT      C31    3 C25  C33  H31 
CONECT      C32    3 C30  C33  H32 
CONECT      C33    3CL29  C31  C32 
CONECT      C34    3 C16  O35  O38 
CONECT      O35    2 C34  C36 
CONECT      C36    4 O35  C37 1H36 2H36 
CONECT      C37    4 C36 1H37 2H37 3H37 
CONECT      O38    1 C34 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H12    1 C12 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H9     1 C9  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H23    1 C23 
CONECT      H27    1 C27 
CONECT      H26    1 C26 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H32    1 C32 
END
HET    XMH             71
HETNAM     XMH 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-
HETNAM   2 XMH PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-
HETNAM   3 XMH PIPERAZINECARBOXYLIC ACID ETHYL ESTER
FORMUL      XMH    C28 H33 N4 O4 CL1 S1

RESIDUE   XMI     61
CONECT      S1     4 O2   N6   O10  C25 
CONECT      O2     1 S1  
CONECT      C3     3 O4   C5   N9  
CONECT      O4     1 C3  
CONECT      C5     4 C3   N6  1H5  2H5  
CONECT      N6     3 S1   C5   C8  
CONECT      C7     4 C8   N9  1H7  2H7  
CONECT      C8     4 N6   C7  1H8  2H8  
CONECT      N9     3 C3   C7   C11 
CONECT      O10    1 S1  
CONECT      C11    4 N9   C19 1H11 2H11 
CONECT      C12    3 C15  N21  H12 
CONECT      N13    3 C14  C16  C18 
CONECT      C14    3 N13  C15  C17 
CONECT      C15    3 C12  C14  H15 
CONECT      C16    4 N13  C20 1H16 2H16 
CONECT      C17    3 C14  C22  H17 
CONECT      C18    4 N13  C23 1H18 2H18 
CONECT      C19    4 C11  C20  C23  H19 
CONECT      C20    4 C16  C19 1H20 2H20 
CONECT      N21    2 C12  C22 
CONECT      C22    3 C17  N21  H22 
CONECT      C23    4 C18  C19 1H23 2H23 
CONECT      C24    3 C25  C29  H24 
CONECT      C25    3 S1   C24  C28 
CONECT      C26    3 C27  C29  C32 
CONECT      C27    3 C26  C28  H27 
CONECT      C28    3 C25  C27  H28 
CONECT      C29    3 C24  C26  C31 
CONECT     CL30    1 C34 
CONECT      C31    3 C29  C33  H31 
CONECT      C32    3 C26  C34  H32 
CONECT      C33    3 C31  C34  H33 
CONECT      C34    3CL30  C32  C33 
CONECT      H33    1 C33 
CONECT      H31    1 C31 
CONECT      H24    1 C24 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H32    1 C32 
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H12    1 C12 
CONECT      H15    1 C15 
CONECT      H17    1 C17 
CONECT      H22    1 C22 
END
HET    XMI             61
HETNAM     XMI 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-
HETNAM   2 XMI PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
FORMUL      XMI    C25 H27 N4 O3 CL1 S1

RESIDUE   XMJ     59
CONECT      C1     3 C2   C5   H1  
CONECT      C2     3 C1   S4   H2  
CONECT      C3     3 C5   C15  H3  
CONECT      S4     4 C2   O7   N11  O19 
CONECT      C5     3 C1   C3   C12 
CONECT     CL6     1 C18 
CONECT      O7     1 S4  
CONECT      C8     3 O9   C10  N16 
CONECT      O9     1 C8  
CONECT      C10    4 C8   N11 1H10 2H10 
CONECT      N11    3 S4   C10  C14 
CONECT      C12    3 C5   C17  H12 
CONECT      C13    4 C14  N16 1H13 2H13 
CONECT      C14    4 N11  C13 1H14 2H14 
CONECT      C15    3 C3   C18  H15 
CONECT      N16    3 C8   C13  C20 
CONECT      C17    3 C12  C18  H17 
CONECT      C18    3CL6   C15  C17 
CONECT      O19    1 S4  
CONECT      C20    4 N16  C28 1H20 2H20 
CONECT      C21    3 C24  N30  H21 
CONECT      N22    3 C23  C25  C27 
CONECT      C23    3 N22  C24  C26 
CONECT      C24    3 C21  C23  H24 
CONECT      C25    4 N22  C29 1H25 2H25 
CONECT      C26    3 C23  C31  H26 
CONECT      C27    4 N22  C32 1H27 2H27 
CONECT      C28    4 C20  C29  C32  H28 
CONECT      C29    4 C25  C28 1H29 2H29 
CONECT      N30    2 C21  C31 
CONECT      C31    3 C26  N30  H31 
CONECT      C32    4 C27  C28 1H32 2H32 
CONECT      H3     1 C3  
CONECT      H15    1 C15 
CONECT      H12    1 C12 
CONECT      H17    1 C17 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H28    1 C28 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H21    1 C21 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT      H31    1 C31 
END
HET    XMJ             59
HETNAM     XMJ 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-
HETNAM   2 XMJ PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
FORMUL      XMJ    C23 H27 N4 O3 CL1 S1

RESIDUE   XMK     60
CONECT      C1     4 C9   N28 1H1  2H1  
CONECT      C2     3 C5   N11  H2  
CONECT      N3     3 C4   C6   C8  
CONECT      C4     3 N3   C5   C7  
CONECT      C5     3 C2   C4   H5  
CONECT      C6     4 N3   C10 1H6  2H6  
CONECT      C7     3 C4   C12  H7  
CONECT      C8     4 N3   C13 1H8  2H8  
CONECT      C9     4 C1   C10  C13  H9  
CONECT      C10    4 C6   C9  1H10 2H10 
CONECT      N11    2 C2   C12 
CONECT      C12    3 C7   N11  H12 
CONECT      C13    4 C8   C9  1H13 2H13 
CONECT      C14    3 C15  C18  H14 
CONECT      C15    3 C14  S17  H15 
CONECT      C16    3 C18  C27  H16 
CONECT      S17    4 C15  O20  N23  O31 
CONECT      C18    3 C14  C16  C24 
CONECT     CL19    1 C30 
CONECT      O20    1 S17 
CONECT      C21    4 C22  N28 1H21 2H21 
CONECT      C22    4 C21  N23 1H22 2H22 
CONECT      N23    3 S17  C22  C26 
CONECT      C24    3 C18  C29  H24 
CONECT      C25    4 C26  N28 1H25 2H25 
CONECT      C26    4 N23  C25 1H26 2H26 
CONECT      C27    3 C16  C30  H27 
CONECT      N28    3 C1   C21  C25 
CONECT      C29    3 C24  C30  H29 
CONECT      C30    3CL19  C27  C29 
CONECT      O31    1 S17 
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT      H7     1 C7  
CONECT      H12    1 C12 
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT      H9     1 C9  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H27    1 C27 
CONECT      H29    1 C29 
CONECT      H24    1 C24 
END
HET    XMK             60
HETNAM     XMK 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-
HETNAM   2 XMK PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
FORMUL      XMK    C23 H29 N4 O2 CL1 S1

RESIDUE   XMM     38
CONECT      O2     2 C2   HO2 
CONECT      C2     4 O2   C1   H2   C3  
CONECT      C3     4 C2   H3   O3   C4  
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   H4   O4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   C6   H5   O5  
CONECT      O5     2 C5   C1  
CONECT      C6     4 C5   O6  1H6  2H6  
CONECT      O6     2 C6   HO6 
CONECT      C1     4 C2   O5   H1   O1  
CONECT      O1     2 C1   C7  
CONECT      C7     3 O1   C11  C8  
CONECT      C8     3 C7   C9   C10 
CONECT      C9     3 C8   N1   C12 
CONECT      N1     3 C9   C11  HN1 
CONECT      C11    3 C7   N1   H11 
CONECT      C10    3 C8  CL    C13 
CONECT     CL      1 C10 
CONECT      C13    3 C10 BR    C14 
CONECT     BR      1 C13 
CONECT      C14    3 C13  H14  C12 
CONECT      C12    3 C9   C14  H12 
CONECT      HO6    1 O6  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H11    1 C11 
CONECT      HN1    1 N1  
CONECT      H14    1 C14 
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      HO4    1 O4  
END
HET    XMM             38
HETSYN     XMM (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE
HETNAM     XMM (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)
HETNAM   2 XMM -TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL
FORMUL      XMM    C14 H15 N1 O6 BR1 CL1

RESIDUE   XMP     38
CONECT      P      4 O1P  O2P  O5'  O3P 
CONECT      O1P    2 P   1HOP 
CONECT      O2P    2 P   2HOP 
CONECT      O5'    2 P    C5' 
CONECT      O3P    1 P   
CONECT      C5'    4 O5'  C4' 2H5' 1H5' 
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     3 C4   C2   H3  
CONECT      N1     3 C2   C6   H1  
CONECT      C2     3 N3   N1   O2  
CONECT      O2     1 C2  
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   H8  
CONECT      C2'    4 C1'  O2'  C3'  H2' 
CONECT      O2'    2 C2' 1H2O 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      O3'    2 C3' 1H3O 
xxCONECT     1HOP    1 O1P 
xxCONECT     2HOP    1 O2P 
CONECT     2H5'    1 C5' 
CONECT     1H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H3     1 N3  
CONECT      H1     1 N1  
CONECT      H7     1 N7  
CONECT      H8     1 C8  
CONECT      H2'    1 C2' 
CONECT     1H2O    1 O2' 
CONECT      H3'    1 C3' 
CONECT     1H3O    1 O3' 
END
HET    XMP             38
HETSYN     XMP 5--MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
HETNAM     XMP XANTHOSINE-5'-MONOPHOSPHATE
FORMUL      XMP    C10 H14 N4 O9 P1 1+

RESIDUE   XN1     95
CONECT      N1     3 C1   C9   C31 
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   C3   N3   H2  
CONECT      C3     3 C2   N2   O1  
CONECT      O1     1 C3  
CONECT      N2     3 C3   C4   HN2 
CONECT      C4     4 N2   C5   C6   C7  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      N3     3 C2   C8   C10 
CONECT      C8     4 N3   C9  1H8  2H8  
CONECT      C9     4 N1   C8  1H9  2H9  
CONECT      C10    4 N3   C11 1H10 2H10 
CONECT      C11    4 C10  C12  O2   H11 
CONECT      O2     2 C11  HO2 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C21  H13 
CONECT      C14    4 C13  C15 1H14  C37 
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  N4   O3  
CONECT      O3     1 C21 
CONECT      N4     3 C21  C22  HN4 
CONECT      C22    4 N4   C23  C30  H22 
CONECT      C23    4 C22  C24  O4   H23 
CONECT      O4     2 C23  HO4 
CONECT      C24    4 C23  C25 1H24 2H24 
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 C22  C25  C29 
CONECT      C31    4 N1   C32 1H31 2H31 
CONECT      C32    3 C31  C33  C36 
CONECT      C33    3 C32  N5   H33 
CONECT      N5     2 C33  C34 
CONECT      C34    3 N5   C35  H34 
CONECT      C35    3 C34  C36  H35 
CONECT      C36    3 C32  C35  H36 
CONECT      C37    4 C14 1H37 2H37 3H37 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      HO2    1 O2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      HN4    1 N4  
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      HO4    1 O4  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H35    1 C35 
CONECT      H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
END
HET    XN1             95
HETSYN     XN1 ANALOGUE OF INDINAVIR
HETNAM     XN1 N-[2-HYDROXY-1-INDANYL]-5-[(2-
HETNAM   2 XN1 TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)
HETNAM   3 XN1 PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PENTANAMIDE
FORMUL      XN1    C37 H49 N5 O4

RESIDUE   XN2     99
CONECT      N1     3 C1   C9   C31 
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   C3   N3   H2  
CONECT      C3     3 C2   N2   O1  
CONECT      O1     1 C3  
CONECT      N2     3 C3   C4   HN2 
CONECT      C4     4 N2   C5   C6   C7  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      N3     3 C2   C8   C10 
CONECT      C8     4 N3   C9  1H8  2H8  
CONECT      C9     4 N1   C8  1H9  2H9  
CONECT      C10    4 N3   C11 1H10 2H10 
CONECT      C11    4 C10  C12  O2   H11 
CONECT      O2     2 C11  HO2 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C21  H13 
CONECT      C14    4 C13  C15 1H14  C39 
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  N4   O3  
CONECT      O3     1 C21 
CONECT      N4     3 C21  C22  HN4 
CONECT      C22    4 N4   C23  C30  H22 
CONECT      C23    4 C22  C24  O4   H23 
CONECT      O4     2 C23  HO4 
CONECT      C24    4 C23  C25 1H24 2H24 
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 C22  C25  C29 
CONECT      C31    4 N1   C32 1H31 2H31 
CONECT      C32    3 C31  C33  C36 
CONECT      C33    3 C32  H33  C37 
CONECT      C34    3 C37  C35  O5  
CONECT      C35    3 C34  C36  O6  
CONECT      C36    3 C32  C35  H36 
CONECT      O5     2 C34  C38 
CONECT      C38    4 O5   O6  1H38 2H38 
CONECT      O6     2 C35  C38 
CONECT      C37    3 C33  C34  H37 
CONECT      C39    4 C14 1H39 2H39 3H39 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      HO2    1 O2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      HN4    1 N4  
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      HO4    1 O4  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H36    1 C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
END
HET    XN2             99
HETSYN     XN2 ANALOGUE OF INDINAVIR DRUG
HETNAM     XN2 N-[2-HYDROXY-1-INDANYL]-5-[(2-
HETNAM   2 XN2 TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-
HETNAM   3 XN2 YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-
HETNAM   4 XN2 PENTANAMIDE
FORMUL      XN2    C39 H50 N4 O6

RESIDUE   XN3     96
CONECT      N1     3 C1   C9   C31 
CONECT      C1     4 N1   C2  1H1  2H1  
CONECT      C2     4 C1   C3   N3   H2  
CONECT      C3     3 C2   N2   O1  
CONECT      O1     1 C3  
CONECT      N2     3 C3   C4   HN2 
CONECT      C4     4 N2   C5   C6   C7  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     4 C4  1H6  2H6  3H6  
CONECT      C7     4 C4  1H7  2H7  3H7  
CONECT      N3     3 C2   C8   C10 
CONECT      C8     4 N3   C9  1H8  2H8  
CONECT      C9     4 N1   C8  1H9  2H9  
CONECT      C10    4 N3   C11 1H10 2H10 
CONECT      C11    4 C10  C12  O2   H11 
CONECT      O2     2 C11  HO2 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C21  H13 
CONECT      C14    4 C13  C15 1H14 2H14 
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  N4   O3  
CONECT      O3     1 C21 
CONECT      N4     3 C21  C22  HN4 
CONECT      C22    4 N4   C23  C30  H22 
CONECT      C23    4 C22  C24  O4   H23 
CONECT      O4     2 C23  HO4 
CONECT      C24    4 C23  C25 1H24 2H24 
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 C22  C25  C29 
CONECT      C31    4 N1   C32 1H31 2H31 
CONECT      C32    3 C31  C33  C36 
CONECT      C33    3 C32  H33  C37 
CONECT      C34    3 C37  C35  O5  
CONECT      C35    3 C34  C36  O6  
CONECT      C36    3 C32  C35  H36 
CONECT      O5     2 C34  C38 
CONECT      C38    4 O5   O6  1H38 2H38 
CONECT      O6     2 C35  C38 
CONECT      C37    3 C33  C34  H37 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      HN2    1 N2  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     3H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H11    1 C11 
CONECT      HO2    1 O2  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      H19    1 C19 
CONECT      H20    1 C20 
CONECT      HN4    1 N4  
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      HO4    1 O4  
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H26    1 C26 
CONECT      H27    1 C27 
CONECT      H28    1 C28 
CONECT      H29    1 C29 
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT      H33    1 C33 
CONECT      H36    1 C36 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT      H37    1 C37 
END
HET    XN3             96
HETSYN     XN3 ANALOGUE OF INDINAVIR DRUG
HETNAM     XN3 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY
HETNAM   2 XN3 BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-
HETNAM   3 XN3 PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE
FORMUL      XN3    C38 H48 N4 O6

RESIDUE   XP4    100
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O3     2 P1   H1  
CONECT      O4     2 P1   C1  
CONECT      C1     4 O4   H2   H3   C2  
CONECT      C2     4 C1   H4   O7   C3  
CONECT      C3     4 C2   H5   H6   O5  
CONECT      O5     2 C3   C4  
CONECT      C4     3 O5   O6   C5  
CONECT      O6     1 C4  
CONECT      C5     4 C4   H7   H8   C6  
CONECT      C6     4 C5   H9   H10  C7  
CONECT      C7     4 C6   H11  H12  C8  
CONECT      C8     4 C7   H13  H14  C9  
CONECT      C9     4 C8   H15  H16  C10 
CONECT      C10    4 C9   H17  H18  C11 
CONECT      C11    4 C10  H19  H20  C12 
CONECT      C12    4 C11  H21  H22  C13 
CONECT      C13    4 C12  H23  H24  C14 
CONECT      C14    4 C13  H25  H26  C15 
CONECT      C15    4 C14  H27  H28  C16 
CONECT      C16    4 C15  H29  H30  C17 
CONECT      C17    4 C16  H31  H32  H33 
CONECT      O7     2 C2   C18 
CONECT      C18    3 O7   O8   C19 
CONECT      O8     1 C18 
CONECT      C19    4 C18  H34  H35  C20 
CONECT      C20    4 C19  H36  H37  C21 
CONECT      C21    4 C20  H38  H39  C22 
CONECT      C22    4 C21  H40  H41  C23 
CONECT      C23    4 C22  H42  H43  C24 
CONECT      C24    4 C23  H44  H45  C25 
CONECT      C25    4 C24  H46  H47  C26 
CONECT      C26    4 C25  H48  H49  C27 
CONECT      C27    4 C26  H50  H51  C28 
CONECT      C28    4 C27  H52  H53  C29 
CONECT      C29    4 C28  H54  H55  C30 
CONECT      C30    4 C29  H56  H57  C31 
CONECT      C31    4 C30  H58  H59  H60 
xxCONECT      H1     1 O3  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
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      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 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 C31 
CONECT      H5     1 C3  
CONECT      H6     1 C3  
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 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 C17 
END
HET    XP4            100
HETNAM     XP4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      XP4    C31 H60 O8 P1

RESIDUE   XPA     76
CONECT      O1     1 P1  
CONECT      O2     1 P1  
CONECT      P1     4 O1   O2   O3   O4  
CONECT      O3     2 P1   H1  
CONECT      O4     2 P1   C1  
CONECT      C1     4 O4   H2   H3   C2  
CONECT      C2     4 C1   H4   O7   C3  
CONECT      C3     4 C2   H5   H6   O5  
CONECT      O5     2 C3   C4  
CONECT      C4     3 O5   O6   C5  
CONECT      O6     1 C4  
CONECT      C5     4 C4   H7   H8   C6  
CONECT      C6     4 C5   H9   H10  C7  
CONECT      C7     4 C6   H11  H12  C8  
CONECT      C8     4 C7   H13  H14  C9  
CONECT      C9     4 C8   H15  H16  C10 
CONECT      C10    4 C9   H17  H18  C11 
CONECT      C11    4 C10  H19  H20  C12 
CONECT      C12    4 C11  H21  H22  C13 
CONECT      C13    4 C12  H23  H24  H25 
CONECT      O7     2 C2   C14 
CONECT      C14    3 O7   O8   C15 
CONECT      O8     1 C14 
CONECT      C15    4 C14  H26  H27  C16 
CONECT      C16    4 C15  H28  H29  C17 
CONECT      C17    4 C16  H30  H31  C18 
CONECT      C18    4 C17  H32  H33  C19 
CONECT      C19    4 C18  H34  H35  C20 
CONECT      C20    4 C19  H36  H37  C21 
CONECT      C21    4 C20  H38  H39  C22 
CONECT      C22    4 C21  H40  H41  C23 
CONECT      C23    4 C22  H42  H43  H44 
xxCONECT      H1     1 O3  
CONECT      H2     1 C1  
CONECT      H3     1 C1  
CONECT      H4     1 C2  
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 C23 
CONECT      H43    1 C23 
CONECT      H44    1 C23 
CONECT      H5     1 C3  
CONECT      H6     1 C3  
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 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 C13 
END
HET    XPA             76
HETNAM     XPA 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      XPA    C23 H44 O8 P1

RESIDUE   XPE     73
CONECT      O1     2 HO1  C2  
CONECT      C2     4 O1  1H2  2H2   C3  
CONECT      C3     4 C2  1H3  2H3   O4  
CONECT      O4     2 C3   C5  
CONECT      C5     4 O4  1H5  2H5   C6  
CONECT      C6     4 C5  1H6  2H6   O7  
CONECT      O7     2 C6   C8  
CONECT      C8     4 O7  1H8  2H8   C9  
CONECT      C9     4 C8  1H9  2H9   O10 
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10 1H11 2H11  C12 
CONECT      C12    4 C11 1H12 2H12  O13 
CONECT      O13    2 C12  C14 
CONECT      C14    4 O13 1H14 2H14  C15 
CONECT      C15    4 C14 1H15 2H15  O16 
CONECT      O16    2 C15  C17 
CONECT      C17    4 O16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  O19 
CONECT      O19    2 C18  C20 
CONECT      C20    4 O19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  O22 
CONECT      O22    2 C21  C23 
CONECT      C23    4 O22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  O25 
CONECT      O25    2 C24  C26 
CONECT      C26    4 O25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  O28 
CONECT      O28    2 C27  C29 
CONECT      C29    4 O28 1H29 2H29  C30 
CONECT      C30    4 C29 1H30 2H30  O31 
CONECT      O31    2 C30  H31 
CONECT      HO1    1 O1  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT      H31    1 O31 
END
HET    XPE             73
HETSYN     XPE DECAETHYLENE GLYCOL
HETNAM     XPE 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL
FORMUL      XPE    C20 H42 O11

RESIDUE   XPX    176
CONECT      C46    4 C45 1H46 2H46 3H46 
CONECT      C45    4 C46  C44 1H45 2H45 
CONECT      C44    4 C45  C43 1H44 2H44 
CONECT      C43    4 C44  C42 1H43 2H43 
CONECT      C42    4 C43  C41 1H42 2H42 
CONECT      C41    4 C42  C40 1H41 2H41 
CONECT      C40    4 C41  C39 1H40 2H40 
CONECT      C39    4 C40  C38 1H39 2H39 
CONECT      C38    4 C39  C37 1H38 2H38 
CONECT      C37    4 C38  C36 1H37 2H37 
CONECT      C36    4 C37  C35 1H36 2H36 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C33 1H34 2H34 
CONECT      C33    4 C34  C32 1H33 2H33 
CONECT      C32    4 C33  C31 1H32 2H32 
CONECT      C31    3 C32  O19  O20 
CONECT      O20    1 C31 
CONECT      O19    2 C31  C30 
CONECT      C30    4 O19  C13 1H30 2H30 
CONECT      C13    4 C30  C12  H13  O17 
CONECT      O17    2 C13  C14 
CONECT      C14    3 O17  O18  C15 
CONECT      O18    1 C14 
CONECT      C15    4 C14 1H15 2H15  C16 
CONECT      C16    4 C15 1H16 2H16  C17 
CONECT      C17    4 C16 1H17 2H17  C18 
CONECT      C18    4 C17 1H18 2H18  C19 
CONECT      C19    4 C18 1H19 2H19  C20 
CONECT      C20    4 C19 1H20 2H20  C21 
CONECT      C21    4 C20 1H21 2H21  C22 
CONECT      C22    4 C21 1H22 2H22  C23 
CONECT      C23    4 C22 1H23 2H23  C24 
CONECT      C24    4 C23 1H24 2H24  C25 
CONECT      C25    4 C24 1H25 2H25  C26 
CONECT      C26    4 C25 1H26 2H26  C27 
CONECT      C27    4 C26 1H27 2H27  C28 
CONECT      C28    4 C27 1H28 2H28  C29 
CONECT      C29    4 C28 1H29 2H29 3H29 
CONECT      C12    4 C13  O16 1H12 2H12 
CONECT      O16    2 C12  P   
CONECT      P      4 O16  O13  O15  O14 
CONECT      O14    2 P   HO14 
CONECT      O15    1 P   
CONECT      O13    2 P    C47 
CONECT      C47    4 O13  C48  C52  H47 
CONECT      C48    4 C47  C49  H48  O2  
CONECT      O2     2 C48  C7  
CONECT      C7     4 O2   H7   O7   C8  
CONECT      O7     2 C7   C6  
CONECT      C6     4 O7   H6   C11  C10 
CONECT      C11    4 C6  1H11 2H11  O12 
CONECT      O12    2 C11 HO12 
CONECT      C10    4 C6   H10  O11  C9  
CONECT      O11    2 C10 HO11 
CONECT      C9     4 C10  H9   O10  C8  
CONECT      O10    2 C9  HO10 
CONECT      C8     4 C7   C9   H8   O9  
CONECT      O9     2 C8   HO9 
CONECT      C49    4 C48  C50  H49  O21 
CONECT      O21    2 C49 HO21 
CONECT      C50    4 C49  C51  H50  O22 
CONECT      O22    2 C50 HO22 
CONECT      C51    4 C50  C52  H51  O23 
CONECT      O23    2 C51 HO23 
CONECT      C52    4 C47  C51  O1   H52 
CONECT      O1     2 C52  C1  
CONECT      C1     4 O1   O    H1   C2  
CONECT      O      2 C1   C   
CONECT      C      4 O    C5   H    C4  
CONECT      C5     4 C    O6  1H5  2H5  
CONECT      O6     2 C5   HO6 
CONECT      C4     4 C    C3   H4   O5  
CONECT      O5     2 C4   HO5 
CONECT      C3     4 C4   C2   H3   O4  
CONECT      O4     2 C3   HO4 
CONECT      C2     4 C1   C3   H2   O3  
CONECT      O3     2 C2   HO3 
CONECT      HO6    1 O6  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H      1 C   
CONECT      H1     1 C1  
CONECT      H52    1 C52 
CONECT      H51    1 C51 
CONECT     HO23    1 O23 
CONECT      H50    1 C50 
CONECT     HO22    1 O22 
CONECT      H49    1 C49 
CONECT     HO21    1 O21 
CONECT      H48    1 C48 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     HO12    1 O12 
CONECT      H10    1 C10 
CONECT     HO11    1 O11 
CONECT      H9     1 C9  
CONECT     HO10    1 O10 
CONECT      H8     1 C8  
CONECT      HO9    1 O9  
CONECT      H47    1 C47 
CONECT     HO14    1 O14 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H13    1 C13 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     1H41    1 C41 
CONECT     2H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     1H45    1 C45 
CONECT     2H45    1 C45 
CONECT     1H46    1 C46 
CONECT     2H46    1 C46 
CONECT     3H46    1 C46 
CONECT      H2     1 C2  
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      HO5    1 O5  
END
HET    XPX            176
HETSYN     XPX 2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN
HETSYN   2 XPX -GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL
HETNAM     XPX (2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-
HETNAM   2 XPX BIS(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}
HETNAM   3 XPX PHOSPHORYL)OXY]PROPANE-1,2-DIYL DIHEXADECANOATE
FORMUL      XPX    C53 H99 O23 P1

RESIDUE   XR2     82
CONECT      C1     3 C    C2   C11 
CONECT      C2     3 C1   H2   C3  
CONECT      C3     3 C2   H3   C4  
CONECT      C4     3 C3   H4   C12 
CONECT      C12    3 C4   N5   C11 
CONECT      C11    3 C1   C12  N10 
CONECT      N5     2 C12  C13 
CONECT      N10    3 C11  C14  H10 
CONECT      C13    3 N5   C14  C6  
CONECT      C14    3 N10  C13  C9  
CONECT      C6     3 C13  C7   H6  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C14  C8   C9A 
CONECT      C9A    4 C9   H91  H92  H93 
CONECT      C      3 C1   N    O   
CONECT      O      1 C   
CONECT      N      3 C    CA   HN  
CONECT      CA     4 N    CB   HA1  HA2 
CONECT      CB     4 CA   NG   HB1  HB2 
CONECT      NG     4 CB   CD   HG1  HG2 
CONECT      CD     4 NG   CD'  HD1  HD2 
CONECT      N'     3 HN'  C'   CA' 
CONECT      C'     3 N'   O'   C1' 
CONECT      O'     1 C'  
CONECT      C1'    3 C'   C2' C11' 
CONECT      C2'    3 C1'  H2'  C3' 
CONECT      C3'    3 C2'  H3'  C4' 
CONECT      C4'    3 C3'  H4' C12' 
CONECT     C12'    3 C4'  N5' C11' 
CONECT      N5'    2C12' C13' 
CONECT     C13'    3 N5' C14'  C6' 
CONECT     C14'    3C13' N10'  C9' 
CONECT     N10'    3C14' C11' H10' 
CONECT     C11'    3 C1' C12' N10' 
CONECT      C9'    3C14'  C8' C9A' 
CONECT      C8'    3 C9'  H8'  C7' 
CONECT      C7'    3 C8'  H7'  C6' 
CONECT      C6'    3C13'  C7'  H6' 
CONECT     C9A'    4 C9' H91' H92' H93' 
CONECT      CA'    4 N'  HA1' HA2'  CB' 
CONECT      CB'    4 CA' HB1' HB2'  NG' 
CONECT      NG'    4 CB' HG1' HG2'  CD' 
CONECT      CD'    4 CD   NG' HD1' HD2' 
CONECT      HN'    1 N'  
CONECT      H2'    1 C2' 
CONECT      H3'    1 C3' 
CONECT      H4'    1 C4' 
CONECT      H8'    1 C8' 
CONECT      H7'    1 C7' 
CONECT      H6'    1 C6' 
CONECT     H91'    1C9A' 
CONECT     H92'    1C9A' 
CONECT     H93'    1C9A' 
CONECT     HA1'    1 CA' 
CONECT     HA2'    1 CA' 
CONECT     HB1'    1 CB' 
CONECT     HB2'    1 CB' 
CONECT     HG1'    1 NG' 
CONECT     HG2'    1 NG' 
CONECT     HD1'    1 CD' 
CONECT     HD2'    1 CD' 
CONECT      HD1    1 CD  
CONECT      HD2    1 CD  
CONECT      HG1    1 NG  
CONECT      HG2    1 NG  
CONECT      HB1    1 CB  
CONECT      HB2    1 CB  
CONECT      HA1    1 CA  
CONECT      HA2    1 CA  
CONECT      HN     1 N   
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H10    1 N10 
CONECT      H8     1 C8  
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      H91    1 C9A 
CONECT      H92    1 C9A 
CONECT      H93    1 C9A 
CONECT     H10'    1N10' 
END
HET    XR2             82
HETNAM     XR2 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-
HETNAM   2 XR2 2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM
FORMUL      XR2    C34 H38 N8 O2

RESIDUE   XS2     91
CONECT      C1     4 O1   O6   C2   H1  
CONECT      O1     2 C1   C6  
CONECT      C6     4 O1  1H6  2H6  3H6  
CONECT      C2     4 C1   C3   O2   H23 
CONECT      O2     2 C2   HO2 
CONECT      C3     4 C2   C4   O3   H18 
CONECT      O3     2 C3   HO3 
CONECT      C4     4 C3   C5   S1   H4  
CONECT      S1     2 C4   C7  
CONECT      C5     4 C4   O6  1H5  2H5  
CONECT      O6     2 C1   C5  
CONECT      C7     4 S1   O12  C8   H7  
CONECT      C8     4 C7   C9   O8   H17 
CONECT      O8     2 C8   HO8 
CONECT      C9     4 C8   C10  O9   H12 
CONECT      O9     2 C9   HO9 
CONECT      C10    4 C9   C11  S2   H10 
CONECT      S2     2 C10  C13 
CONECT      C11    4 C10  O12 1H11 2H11 
CONECT      O12    2 C7   C11 
CONECT      C13    4 S2   O18  C14  H13 
CONECT      C14    4 C13  C15  O14  H14 
CONECT      O14    2 C14  H11 
CONECT      C15    4 C14  C16  O15  H15 
CONECT      O15    2 C15  H9  
CONECT      C16    4 C15  C17  S3   H16 
CONECT      S3     2 C16  C19 
CONECT      C17    4 C16  O18 1H17 2H17 
CONECT      O18    2 C13  C17 
CONECT      C19    4 S3   O24  C20  H19 
CONECT      C21    4 C22  O21  C20  H21 
CONECT      O21    2 C21  H6  
CONECT      C20    4 C19  C21  O20  H20 
CONECT      O20    2 C20  H8  
CONECT      O24    2 C19  C23 
CONECT      C23    4 O24  C22 1H23 2H23 
CONECT      C22    4 C21  C23  S4   H22 
CONECT      S4     2 C22  C25 
CONECT      C25    4 S4   O30  C26  H25 
CONECT      O30    2 C25  C29 
CONECT      C29    4 O30  C28 1H29 2H29 
CONECT      C28    4 C29  O28  C27  H28 
CONECT      C27    4 C28  O27  C26  H27 
CONECT      O27    2 C27  H3  
CONECT      C26    4 C25  C27  O26  H26 
CONECT      O26    2 C26  H5  
CONECT      O28    2 C28  H2  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     3H6     1 C6  
CONECT      H1     1 C1  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H4     1 C4  
CONECT      H7     1 C7  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 C10 
CONECT      H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      H16    1 C16 
CONECT      H19    1 C19 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H22    1 C22 
CONECT      H25    1 C25 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT      H28    1 C28 
CONECT      H2     1 O28 
CONECT      H27    1 C27 
CONECT      H3     1 O27 
CONECT      H26    1 C26 
CONECT      H5     1 O26 
CONECT      H21    1 C21 
CONECT      H6     1 O21 
CONECT      H20    1 C20 
CONECT      H8     1 O20 
CONECT      H15    1 C15 
CONECT      H9     1 O15 
CONECT      H14    1 C14 
CONECT      H11    1 O14 
CONECT      H12    1 C9  
CONECT      HO9    1 O9  
CONECT      H17    1 C8  
CONECT      HO8    1 O8  
CONECT      H18    1 C3  
CONECT      HO3    1 O3  
CONECT      H23    1 C2  
CONECT      HO2    1 O2  
END
HET    XS2             91
HETNAM     XS2 METHYL4,4II,4III,4IV-TETRATHIO-BETA-D-XYLOPENTOSIDE
FORMUL      XS2    C26 H44 O17 S4

RESIDUE   XTG     53
CONECT      C14    3 C13  C15  H14 
CONECT      C13    3 C14  C12  H13 
CONECT      C12    3 C13  C17  N1  
CONECT      N1     3 C12  O10  O11 
CONECT      O10    1 N1  
CONECT      O11    1 N1  
CONECT      C17    3 C12  C16  H17 
CONECT      C16    3 C17  C15  H16 
CONECT      C15    3 C14  C16  O1  
CONECT      O1     2 C15  C1  
CONECT      C1     4 O1   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   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 O5   C4   C6   H5  
CONECT      C6     4 C5   S6  1H6  2H6  
CONECT      S6     2 C6   C7  
CONECT      C7     4 S6   O9   C8   H7  
CONECT      O9     2 C7   C11 
CONECT      C11    4 O9   C10 1H11 2H11 
CONECT      C10    4 C11  O8   C9   H10 
CONECT      O8     2 C10  HO8 
CONECT      C9     4 C10  C8   O7   H9  
CONECT      O7     2 C9   HO7 
CONECT      C8     4 C7   C9   O6   H8  
CONECT      O6     2 C8   HO6 
CONECT      HO8    1 O8  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H7     1 C7  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT      H5     1 C5  
CONECT      H1     1 C1  
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
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      H8     1 C8  
CONECT      HO6    1 O6  
CONECT      H9     1 C9  
CONECT      HO7    1 O7  
END
HET    XTG             53
HETSYN     XTG 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-
HETSYN   2 XTG GLUCOPYRANOSIDE
HETNAM     XTG 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-
HETNAM   2 XTG GLUCOPYRANOSIDE
FORMUL      XTG    C17 H23 N1 O11 S1

RESIDUE   XTH     39
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O6'  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O6'    2 P    C6' 
CONECT      C6'    4 O6'  C5' 1H6' 2H6' 
CONECT      C5'    4 C6'  O5'  C4'  H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4' H4T' 
CONECT      C3'    4 C4'  C2' 1H3' 2H3' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C1'    4 C2'  N1   O5'  H1' 
CONECT      O5'    2 C5'  C1' 
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   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C6     3 N1   C5   H6  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H6'    1 C6' 
CONECT     2H6'    1 C6' 
CONECT      H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT     H4T'    1 O4' 
CONECT     1H3'    1 C3' 
CONECT     2H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT      HN3    1 N3  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      H6     1 C6  
END
HET    XTH             39
HETSYN     XTH 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE
HETNAM     XTH 1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-
HETNAM   2 XTH HEXOPYRANOSYL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      XTH    C11 H17 N2 O8 P1

RESIDUE   XTL     39
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  C6*  C3*  H4* 
CONECT      C6*    3 C4*  C7*  H6* 
CONECT      C7*    3 C6*  C1*  H7* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1* 1H2* 2H2* 
CONECT      C1*    4 C7*  C2*  N1   H1* 
CONECT      C6     3 N1   C5   H6  
CONECT      C5     3 C6   C4   C5M 
CONECT      C5M    4 C5  1H5M 2H5M 3H5M 
CONECT      C4     3 C5   N3   O4  
CONECT      O4     1 C4  
CONECT      N3     3 C4   C2   HN3 
CONECT      C2     3 N3   O2   N1  
CONECT      O2     1 C2  
CONECT      N1     3 C1*  C6   C2  
CONECT      O3P    2 P   3HOP 
xxCONECT     2HOP    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H6*    1 C6* 
CONECT      H7*    1 C7* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H6     1 C6  
CONECT     1H5M    1 C5M 
CONECT     2H5M    1 C5M 
CONECT     3H5M    1 C5M 
CONECT      HN3    1 N3  
xxCONECT     3HOP    1 O3P 
END
HET    XTL             39
HETNAM     XTL [(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-
HETNAM   2 XTL YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XTL    C12 H17 N2 O7 P1

RESIDUE   XTS     32
CONECT      O6     1 C6  
CONECT      C6     3 O6   N1   C5  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   O2   N3  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   N9   C5  
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      C4*    4 O4*  C5*  C3*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
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      HN1    1 N1  
CONECT      HN3    1 N3  
CONECT      H8     1 C8  
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HO5*    1 O5* 
CONECT      H3*    1 C3* 
CONECT     HO3*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     HO2*    1 O2* 
END
HET    XTS             32
HETSYN     XTS XANTHOSINE, 9-BETA-D-RIBOFURANOSYLXANTHINE
HETNAM     XTS 9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN
HETNAM   2 XTS -2-YL]-3H-PURINE-2,6-DIONE
FORMUL      XTS    C10 H12 N4 O6

RESIDUE   XTY     42
CONECT      P      4 O3P  O2P  O5'  O1P 
CONECT      O1P    2 P   HO1P 
CONECT      O2P    1 P   
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  C2'  O3'  H3' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C1'    4 O4'  C2'  C8   H1' 
CONECT      O5'    2 P    C5' 
CONECT      C2     3 N3   O2   N   
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   O4   C5  
CONECT      O4     1 C4  
CONECT      C5     3 C4   CP   C6  
CONECT      C6     3 C5   N    C8  
CONECT      N      3 C2   C6   HN  
CONECT      CP     3 C5   C7   HP  
CONECT      CD     3 C7   C8   HD  
CONECT      C8     3 C1'  C6   CD  
CONECT      C7     3 CP   CD   C7A 
CONECT      C7A    4 C7  1H7A 2H7A 3H7A 
CONECT      O3'    2 C3'  H3T 
CONECT      O3P    2 P   HO3P 
CONECT     HO1P    1 O1P 
CONECT     HO3P    1 O3P 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT      HN3    1 N3  
CONECT      HN     1 N   
CONECT      HP     1 CP  
CONECT      HD     1 CD  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT      H3T    1 O3' 
END
HET    XTY             42
HETNAM     XTY (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,
HETNAM   2 XTY 4-TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-
HETNAM   3 XTY PENTITOL
FORMUL      XTY    C14 H17 N2 O8 P1

RESIDUE   XUG     41
CONECT      O6     1 C6  
CONECT      C6     3 O6   N1   C5  
CONECT      C5     3 C6   C4   N7  
CONECT      N7     2 C5   C8  
CONECT      C8     3 N7   N9   H8  
CONECT      N1     3 C6   C2   HN1 
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1HN2 2HN2 
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* SE2*  C3*  H2* 
CONECT     SE2*    2 C2*  CA* 
CONECT      CA*    4SE2* 1HA* 2HA* 3HA* 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3*  H3T 
CONECT      C4*    4 O4*  C3*  C5*  H4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      H8     1 C8  
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     1HA*    1 CA* 
CONECT     2HA*    1 CA* 
CONECT     3HA*    1 CA* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    XUG             41
HETSYN     XUG (D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE
HETNAM     XUG 2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN
HETNAM   2 XUG PHOSPHATE)
FORMUL      XUG    C11 H16 N5 O7 P1 SE1

RESIDUE   XUL     20
CONECT      C1     4 C2   O1  1H1  2H1  
CONECT      C2     3 C1   C3   O2  
CONECT      C3     4 C2   C4   O3   H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      C5     4 C4   O5  1H5  2H5  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO1    1 O1  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
END
HET    XUL             20
HETNAM     XUL D-XYLULOSE
FORMUL      XUL    C5 H10 O5

RESIDUE   XV6     92
CONECT      O1     1 C1  
CONECT      O4     2 C4  1HO4 
CONECT      O5     2 C5  1HO5 
CONECT      N2     3 C1   C2   C3  
CONECT      N7     3 C1   C6   C7  
CONECT      C1     3 O1   N2   N7  
CONECT      C2     4 N2   C20 1H2  2H2  
CONECT      C3     4 N2   C4   C31 1H3  
CONECT      C4     4 O4   C3   C5  1H4  
CONECT      C5     4 O5   C4   C6  1H5  
CONECT      C6     4 N7   C5   C61 1H6  
CONECT      C7     4 N7   C70 1H7  2H7  
CONECT      C31    4 C3   C32 1H31 2H31 
CONECT      C32    3 C31  C33  C37 
CONECT      C33    3 C32  C34 1H33 
CONECT      C34    3 C33  C35 1H34 
CONECT      C35    3 C34  C36 1H35 
CONECT      C36    3 C35  C37 1H36 
CONECT      C37    3 C32  C36 1H37 
CONECT      C61    4 C6   C62 1H61 2H61 
CONECT      C62    3 C61  C63  C67 
CONECT      C63    3 C62  C64 1H63 
CONECT      C64    3 C63  C65 1H64 
CONECT      C65    3 C64  C66 1H65 
CONECT      C66    3 C65  C67 1H66 
CONECT      C67    3 C62  C66 1H67 
CONECT      C20    3 C2   C21  C25 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23  C26 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C23  C25 1H24 
CONECT      C25    3 C20  C24 1H25 
CONECT      C26    3 C22  O26  N26 
CONECT      O26    1 C26 
CONECT      N26    3 C26  C27 HN26 
CONECT      N27    2 C27  C28 
CONECT      C27    3 N26  N27  S29 
CONECT      C28    3 N27  C29 1H28 
CONECT      S29    2 C27  C29 
CONECT      C29    3 C28  S29 1H29 
CONECT      C70    3 C7   C71  C75 
CONECT      C71    3 C70  C72 1H71 
CONECT      C72    3 C71  C73  C76 
CONECT      C73    3 C72  C74 1H73 
CONECT      C74    3 C73  C75 1H74 
CONECT      C75    3 C70  C74 1H75 
CONECT      C76    3 C72  O76  N76 
CONECT      O76    1 C76 
CONECT      N76    3 C76  C77 HN76 
CONECT      N77    2 C77  C78 
CONECT      C77    3 N76  N77  S79 
CONECT      C78    3 N77  C79 1H78 
CONECT      S79    2 C77  C79 
CONECT      C79    3 C78  S79 1H79 
CONECT     1H28    1 C28 
CONECT     1H29    1 C29 
CONECT     HN26    1 N26 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
CONECT     1H25    1 C25 
CONECT     1H21    1 C21 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     1H37    1 C37 
CONECT     1H36    1 C36 
CONECT     1H35    1 C35 
CONECT     1H34    1 C34 
CONECT     1H33    1 C33 
CONECT     1H4     1 C4  
CONECT     1HO4    1 O4  
CONECT     1H5     1 C5  
CONECT     1HO5    1 O5  
CONECT     1H6     1 C6  
CONECT     1H61    1 C61 
CONECT     2H61    1 C61 
CONECT     1H67    1 C67 
CONECT     1H66    1 C66 
CONECT     1H65    1 C65 
CONECT     1H64    1 C64 
CONECT     1H63    1 C63 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H71    1 C71 
CONECT     1H75    1 C75 
CONECT     1H74    1 C74 
CONECT     1H73    1 C73 
CONECT     HN76    1 N76 
CONECT     1H78    1 C78 
CONECT     1H79    1 C79 
END
HET    XV6             92
HETSYN     XV6 XV638
HETNAM     XV6 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,
HETNAM   2 XV6 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-
HETNAM   3 XV6 DIAZEPINE-1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N-2-
HETNAM   4 XV6 THIAZOLYLBENZAMIDE]
FORMUL      XV6    C41 H38 N6 O5 S2

RESIDUE   XX2     15
CONECT      O11    1 N9  
CONECT      N9     3 O11  O10  C4  
CONECT      O10    1 N9  
CONECT      C4     3 N9   C3   C5  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   O8   C1  
CONECT      O8     2 C2   HO8 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C2   C6   O7  
CONECT      O7     1 C1  
CONECT      H3     1 C3  
CONECT      HO8    1 O8  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
END
HET    XX2             15
HETNAM     XX2 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
FORMUL      XX2    C6 H4 N1 O4

RESIDUE   XX3     18
CONECT      O8     2 C2   HO8 
CONECT      C2     4 O8   O12  C3   C1  
CONECT      O12    2 C2   O13 
CONECT      O13    2 O12 HO13 
CONECT      C1     3 C2   C6   O7  
CONECT      O7     1 C1  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C4   H5  
CONECT      C3     3 C2   C4  1H3  
CONECT      C4     3 C5   C3   N9  
CONECT      N9     3 C4   O10  O11 
CONECT      O10    1 N9  
CONECT      O11    1 N9  
CONECT      HO8    1 O8  
CONECT     HO13    1 O13 
CONECT      H6     1 C6  
CONECT      H5     1 C5  
CONECT     1H3     1 C3  
END
HET    XX3             18
HETNAM     XX3 (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-
HETNAM   2 XX3 3,5-DIENE
FORMUL      XX3    C6 H5 N1 O6

RESIDUE   XX5     50
CONECT      O1     1 C2  
CONECT      C2     3 O1   O3   C4  
CONECT      O3     1 C2  
CONECT      C4     4 C2   C5   N9   HC4 
CONECT      C5     4 C4   C6  1HC5 2HC5 
CONECT      C6     4 C5   C7   C8   HC6 
CONECT      C7     4 C6  1HC7 2HC7 3HC7 
CONECT      C8     4 C6  1HC8 2HC8 3HC8 
CONECT      N9     3 C4   C10  HN9 
CONECT      C10    4 N9   C11  C14  H10 
CONECT      C11    3 C10  O12  O13 
CONECT      O12    2 C11  H12 
CONECT      O13    1 C11 
CONECT      C14    4 C10  C15 1H14 2H14 
CONECT      C15    3 C14  C16  N19 
CONECT      C16    3 C15  N17  H16 
CONECT      N17    2 C16  C18 
CONECT      C18    3 N17  N19  H18 
CONECT      N19    3 C15  C18  C20 
CONECT      C20    4 N19  C21 1H20 2H20 
CONECT      C21    3 C20  C22  C26 
CONECT      C22    3 C21  C23  H22 
CONECT      C23    3 C22  C25 CL24 
CONECT     CL24    1 C23 
CONECT      C25    3 C23  C27  H25 
CONECT      C26    3 C21  C27  H26 
CONECT      C27    3 C25  C26 CL28 
CONECT     CL28    1 C27 
CONECT     1HC7    1 C7  
CONECT     2HC7    1 C7  
CONECT     3HC7    1 C7  
CONECT     1HC8    1 C8  
CONECT     2HC8    1 C8  
CONECT     3HC8    1 C8  
CONECT      HC6    1 C6  
CONECT     1HC5    1 C5  
CONECT     2HC5    1 C5  
CONECT      HC4    1 C4  
CONECT      HN9    1 N9  
CONECT      H10    1 C10 
xxCONECT      H12    1 O12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H16    1 C16 
CONECT      H18    1 C18 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT      H22    1 C22 
CONECT      H26    1 C26 
CONECT      H25    1 C25 
END
HET    XX5             50
HETSYN     XX5 MLN-4760
HETNAM     XX5 (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-
HETNAM   2 XX5 IMIDAZOL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID
FORMUL      XX5    C19 H22 N3 O4 CL2

RESIDUE   XXP     18
CONECT      O8     1 N7  
CONECT      N7     3 O8   C5   O9  
CONECT      O9     1 N7  
CONECT      C5     3 N7   C4   C6  
CONECT      C6     3 C5   O10  H6  
CONECT      O10    2 C6  HO10 
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C4   C2   H3  
CONECT      C2     3 C3   O11  C1  
CONECT      O11    1 C2  
CONECT      C1     3 C2   O12  O13 
CONECT      O12    1 C1  
CONECT      O13    2 C1  HO13 
CONECT      H6     1 C6  
CONECT     HO10    1 O10 
CONECT      H4     1 C4  
CONECT      H3     1 C3  
xxCONECT     HO13    1 O13 
END
HET    XXP             18
HETNAM     XXP 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID
FORMUL      XXP    C6 H5 N1 O6

RESIDUE   XXX     48
CONECT      O3     2 C4   HO3 
CONECT      C4     4 O3   C5   C9   H4  
CONECT      C5     4 C4   C6   O4   H5  
CONECT      O4     2 C5   HO4 
CONECT      C6     4 C5   C7   N1   H6  
CONECT      N1     3 C6  1HN1 2HN1 
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   N2   H8  
CONECT      N2     3 C8  1HN2 2HN2 
CONECT      C9     4 C4   C8   O5   H9  
CONECT      O5     2 C9   C10 
CONECT      C10    4 O5   O6   C15  H10 
CONECT      O6     2 C10  C11 
CONECT      C11    4 O6   C12  C13  H11 
CONECT      C12    4 C11  N3  1H12 2H12 
CONECT      N3     3 C12 1HN3 2HN3 
CONECT      C13    4 C11  C14  O7   H13 
CONECT      O7     2 C13  HO7 
CONECT      C14    4 C13  C15  O8   H14 
CONECT      O8     2 C14  HO8 
CONECT      C15    4 C10  C14  N4   H15 
CONECT      N4     3 C15 1HN4 2HN4 
CONECT     1HN3    1 N3  
CONECT     2HN3    1 N3  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT      H9     1 C9  
CONECT      H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT      H5     1 C5  
CONECT      HO4    1 O4  
CONECT      H4     1 C4  
CONECT      HO3    1 O3  
CONECT      H15    1 C15 
CONECT     1HN4    1 N4  
CONECT     2HN4    1 N4  
CONECT      H14    1 C14 
CONECT      HO8    1 O8  
CONECT      H13    1 C13 
CONECT      HO7    1 O7  
END
HET    XXX             48
HETSYN     XXX NEOMYCIN A, NEAMINE
HETNAM     XXX (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-
HETNAM   2 XXX DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-
HETNAM   3 XXX TETRAHYDRO-2H-PYRAN-3,4-DIOL
FORMUL      XXX    C12 H26 N4 O6

RESIDUE   XXY     36
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      CA1    4 C1   CB1  HA1  N1  
CONECT      N1     3 CA1 1HN1 2HN1 
CONECT      CB1    4 CA1  OG1  HB1  CG1 
CONECT      CG1    4 CB1 1HG1 2HG1 3HG1 
CONECT      OG1    2 CB1 HOG1 
CONECT      CA3    4 N3  1HA3 2HA3  C3  
CONECT      C3     3 CA3  H3   O3  
CONECT      O3     1 C3  
CONECT      CB2    4 CA2 1HB2 2HB2  CG2 
CONECT      CG2    3 CB2  CD2  ND1 
CONECT      ND1    2 CG2  CE1 
CONECT      CE1    3 ND1  NE2  HE1 
CONECT      NE2    3 CE1  CD2  HE2 
CONECT      CD2    3 CG2  NE2  HD2 
CONECT     HOG1    1 OG1 
CONECT      HB1    1 CB1 
CONECT     1HG1    1 CG1 
CONECT     2HG1    1 CG1 
CONECT     3HG1    1 CG1 
CONECT      HA1    1 CA1 
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT      H3     1 C3  
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 NE2 
END
HET    XXY             36
HETSYN     XXY CHROMOPHORE THR-HIS-GLY
HETNAM     XXY 4-((1H-IMIDAZOL-4-YL)METHYL)-2-(1-AMINO-2-
HETNAM   2 XXY HYDROXYPROPYL)-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE
FORMUL      XXY    C12 H16 N5 O3 1-

RESIDUE   XY2     36
CONECT      C1     3 C21  C2   N8  
CONECT      C2     3 C1   N5   C3  
CONECT      C3     3 C2   N7   C4  
CONECT      C19    4 C17 1H19 2H19 3H19 
CONECT      C17    3 C19  N15  O18 
CONECT      O18    1 C17 
CONECT      N15    3 C17  C16  C14 
CONECT      C16    4 N15 1H16 2H16 3H16 
CONECT      C14    4 N15  C13 1H14 2H14 
CONECT      C13    4 C14  N11 1H13 2H13 
CONECT      N11    3 C13  C12  C4  
CONECT      C12    4 N11 1H12 2H12 3H12 
CONECT      N5     2 C2   O6  
CONECT      O6     2 N5   N7  
CONECT      N7     2 C3   O6  
CONECT      N8     3 C1   O10  O9  
CONECT      O10    1 N8  
CONECT      O9     1 N8  
CONECT      C21    3 C1   C20  H21 
CONECT      C20    3 C21  C4   H20 
CONECT      C4     3 C3   N11  C20 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT      H20    1 C20 
CONECT      H21    1 C21 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    XY2             36
HETNAM     XY2 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-
HETNAM   2 XY2 DIAZOL-4-YL)ETHYLENEDIAMINE
FORMUL      XY2    C12 H15 N5 O4

RESIDUE   XYA     32
CONECT      O5'    2 H5'  C5' 
CONECT      C5'    4 O5' 1H5' 2H5'  C4' 
CONECT      C4'    4 C5'  H4'  O4'  C3' 
CONECT      O4'    2 C4'  C1' 
CONECT      C1'    4 O4'  H1'  N9   C2' 
CONECT      N9     3 C1'  C8   C4  
CONECT      C8     3 N9   H8   N7  
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   H2   N3  
CONECT      N3     2 C2   C4  
CONECT      C4     3 N9   C5   N3  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      C2'    4 C1'  H2'  O2'  C3' 
CONECT      O2'    2 C2'  H1  
CONECT      C3'    4 C4'  C2'  H3'  O3' 
CONECT      O3'    2 C3'  H3  
CONECT      H5'    1 O5' 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H1'    1 C1' 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2'    1 C2' 
CONECT      H1     1 O2' 
CONECT      H3'    1 C3' 
CONECT      H3     1 O3' 
END
HET    XYA             32
HETSYN     XYA 9-BETA-D-XYLOFURANOSYL-ADENINE
HETNAM     XYA 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-
HETNAM   2 XYA TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      XYA    C10 H13 N5 O4

RESIDUE   XYD     20
CONECT      C1     3 C2   C6   N   
CONECT      C2     3 C1   C3   C9  
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      N      3 C1   H1N  H2N 
CONECT      C8     4 C5  1H8  2H8  3H8  
CONECT      C9     4 C2  1H9  2H9  3H9  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT      H6     1 C6  
CONECT      H1N    1 N   
CONECT      H2N    1 N   
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     3H9     1 C9  
END
HET    XYD             20
HETSYN     XYD 2,5-XYLIDINE
HETNAM     XYD 2,5-DIMETHYLANILINE
FORMUL      XYD    C8 H11 N1

RESIDUE   XYF     19
CONECT      O3     2 C3   HO3 
CONECT      C3     4 O3   C4   C2   H3  
CONECT      C4     4 C3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     4 C4   O5   F5   H5  
CONECT      F5     1 C5  
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      O1     1 C1  
CONECT      H5     1 C5  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      HO2    1 O2  
CONECT      H1     1 C1  
CONECT      HO4    1 O4  
CONECT      HO3    1 O3  
END
HET    XYF             19
HETNAM     XYF 5(R)-5-FLUORO-BETA-D-XYLOPYRANOSYL-ENZYME INTERMEDIATE
FORMUL      XYF    C5 H8 O5 F1

RESIDUE   XYG     34
CONECT      N      2 CA1 2HN  
CONECT      CB1    4 CA1 1HB1 2HB1 3HB1 
CONECT      CA1    3 N    CB1  C1  
CONECT      C1     3 CA1  N2   N3  
CONECT      N2     2 C1   CA2 
CONECT      OH     2 CZ   HOH 
CONECT      CD2    3 CG2  CE2  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  N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C1   C2   CA3 
CONECT      CA3    4 N3   C   1HA3 2HA3 
CONECT      C      3 CA3  OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
xxCONECT      HXT    1 OXT 
CONECT     1HA3    1 CA3 
CONECT     2HA3    1 CA3 
CONECT     2HN     1 N   
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     3HB1    1 CB1 
CONECT      HB2    1 CB2 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HOH    1 OH  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
END
HET    XYG             34
HETSYN     XYG CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY)
HETNAM     XYG [(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-
HETNAM   2 XYG 5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      XYG    C14 H13 N3 O4

RESIDUE   XYH     21
CONECT      O1B    1 C1  
CONECT      O1A    1 C1  
CONECT      C1     3 O1B  O1A  C2  
CONECT      C2     4 C1   OH2  C3  1H2  
CONECT      OH2    2 C2   HO2 
CONECT      C3     4 C2   OH3  C4  1H3  
CONECT      OH3    2 C3   HO3 
CONECT      C4     4 C3   OH4  C5  1H4  
CONECT      OH4    2 C4   HO4 
CONECT      C5     3 C4   OH5  N6  
CONECT      OH5    1 C5  
CONECT      N6     3 C5   OH6  HN6 
CONECT      OH6    2 N6   HO6 
CONECT      HO2    1 OH2 
CONECT     1H2     1 C2  
CONECT     1H3     1 C3  
CONECT      HO3    1 OH3 
CONECT     1H4     1 C4  
CONECT      HO4    1 OH4 
CONECT      HN6    1 N6  
CONECT      HO6    1 OH6 
END
HET    XYH             21
HETNAM     XYH XYLAROHYDROXAMATE
FORMUL      XYH    C5 H8 N1 O7 1-

RESIDUE   XYL     22
CONECT      C1     4 C2   O1  1H1  2H1  
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  1H5  2H5  
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     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
END
HET    XYL             22
HETNAM     XYL D-XYLITOL
FORMUL      XYL    C5 H12 O5

RESIDUE   XYP     20
CONECT      O4A    2 C1B HO4A 
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 1H5B 2H5B 
CONECT      O2B    2 C2B HO2B 
CONECT      O3B    2 C3B HO3B 
CONECT      O4B    2 C4B HO4B 
CONECT      O5B    2 C1B  C5B 
CONECT     HO4A    1 O4A 
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     HO4B    1 O4B 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
END
HET    XYP             20
HETNAM     XYP BETA-D-XYLOPYRANOSE
FORMUL      XYP    C5 H10 O5

RESIDUE   XYS     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  1H5  2H5  
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     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
END
HET    XYS             20
HETNAM     XYS XYLOPYRANOSE
FORMUL      XYS    C5 H10 O5

RESIDUE   XYZ     20
CONECT      C4     4 O    C3   C5   H4  
CONECT      O      2 C4   C1  
CONECT      C1     4 O    C2   H1   O1  
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  1H5  2H5  
CONECT      O5     2 C5   H5  
CONECT      O1     2 C1   HO1 
CONECT      H4     1 C4  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      HO2    1 O2  
CONECT      H3     1 C3  
CONECT      HO3    1 O3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT      H5     1 O5  
CONECT      HO1    1 O1  
END
HET    XYZ             20
HETNAM     XYZ BETA-D-XYLOFURANOSE
FORMUL      XYZ    C5 H10 O5

RESIDUE   Y       53
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 1H2* 2H2* 
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   H6   CA  
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 N6   CB   CJ   HA  
CONECT      CB     4 CA   OB  1HB  2HB  
CONECT      OB     2 CB   HB  
CONECT      CJ     3 CA   CO   CO' 
CONECT      CO     3 CJ   CM   HO  
CONECT      CO'    3 CJ   CM'  HO' 
CONECT      CM     3 CO   CP   HM  
CONECT      CM'    3 CO'  CP   HM' 
CONECT      CP     3 CM   CM'  HP  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     *HO3    1 O3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT      H6     1 N6  
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HB     1 OB  
CONECT      HO     1 CO  
CONECT      HO'    1 CO' 
CONECT      HM     1 CM  
CONECT      HM'    1 CM' 
CONECT      HP     1 CP  
END
HET    Y               53
HETNAM     Y   2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
FORMUL      Y      C18 H22 N5 O7 P1

RESIDUE   Y1       1
CONECT      Y      0
END
HET    Y1               1
HETNAM     Y1  YTTRIUM ION
FORMUL      Y1     Y1 2+

RESIDUE   Y12     48
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C7   C6  
CONECT      C7     4 C5   C8  1H7  2H7  
CONECT      C8     4 C7   N9  1H8  2H8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    3 N9   C11  O27 
CONECT      O27    1 C10 
CONECT      C11    3 C10  C12  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C12  C14  C18 
CONECT      C18    3 C13  C17  H18 
CONECT      C17    3 C18  C16  O23 
CONECT      O23    2 C17  C24 
CONECT      C24    3 O23  C25  O26 
CONECT      O26    1 C24 
CONECT      C25    4 C24 1H25 2H25 3H25 
CONECT      C16    3 C17  O19  C15 
CONECT      O19    2 C16  C20 
CONECT      C20    3 O19  C21  O22 
CONECT      O22    1 C20 
CONECT      C21    4 C20 1H21 2H21 3H21 
CONECT      C15    3 C16  C14  H15 
CONECT      C14    3 C13  C15  H14 
CONECT      C6     3 C5   C1   H6  
CONECT      C1     3 C2   C6   H1  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT      H15    1 C15 
CONECT      H14    1 C14 
CONECT      H12    1 C12 
CONECT      H11    1 C11 
CONECT      HN9    1 N9  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H18    1 C18 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
END
HET    Y12             48
HETNAM     Y12 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-
HETNAM   2 Y12 1,2-PHENYLENE DIACETATE
FORMUL      Y12    C21 H21 N1 O5

RESIDUE   Y13     39
CONECT      C2     3 O16  C3   C1  
CONECT      O16    2 C2   H16 
CONECT      C1     3 C2   C6   H1  
CONECT      C6     3 C1   C5   H6  
CONECT      C5     3 C6   C4   C7  
CONECT      C7     4 C5   C8  1H7  2H7  
CONECT      C8     4 C7   N9  1H8  2H8  
CONECT      N9     3 C8   C10  HN9 
CONECT      C10    3 N9   O27  C11 
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  O19  C17 
CONECT      O19    2 C16  H19 
CONECT      C17    3 C16  O23  C18 
CONECT      O23    2 C17  H23 
CONECT      C18    3 C13  C17  H18 
CONECT      O27    1 C10 
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C2   C4   H3  
CONECT      H16    1 O16 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT      HN9    1 N9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H19    1 O19 
CONECT      H23    1 O23 
CONECT      H18    1 C18 
CONECT      H6     1 C6  
CONECT      H1     1 C1  
END
HET    Y13             39
HETNAM     Y13 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)
HETNAM   2 Y13 ETHYL]ACRYLAMIDE
FORMUL      Y13    C17 H17 N1 O4

RESIDUE   Y27     39
CONECT      O23    1 C22 
CONECT      C22    3 O23  C31  N21 
CONECT      C31    4 C22  C32  H31  C36 
CONECT      C36    4 C31 1H36 2H36  C35 
CONECT      C35    4 C36  C34 1H35 2H35 
CONECT      C34    4 C35  C41  H34  C33 
CONECT      C33    4 C34 1H33 2H33  C32 
CONECT      C32    4 C31  C33 1H32 2H32 
CONECT      C41    4 C34  N43  H41  C42 
CONECT      C42    4 C41 1H42 2H42 3H42 
CONECT      N43    3 C41 1H43 2H43 
CONECT      N21    3 C22  H21  C14 
CONECT      C14    3 N21  C13  C15 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  N11  H16 
CONECT      N11    2 C16  C12 
CONECT      C12    3 N11  C13  H12 
CONECT      C13    3 C14  C12  H13 
CONECT     1H43    1 N43 
CONECT     2H43    1 N43 
CONECT      H41    1 C41 
CONECT     1H42    1 C42 
CONECT     2H42    1 C42 
CONECT     3H42    1 C42 
CONECT      H34    1 C34 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT      H31    1 C31 
CONECT      H21    1 N21 
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H16    1 C16 
CONECT      H15    1 C15 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
END
HET    Y27             39
HETNAM     Y27 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL)
HETNAM   2 Y27 CYCLOHEXANECARBOXAMIDE
FORMUL      Y27    C14 H21 N3 O1

RESIDUE   Y3      34
CONECT      C1     3 C2   C6   O23 
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   N15 
CONECT      C8     3 C7   C9   H8  
CONECT      C9     3 C8   C10  S19 
CONECT      C10    3 C5   C9   H10 
CONECT      S11    4 C3   O12  O13  O14 
CONECT      O12    1 S11 
CONECT      O13    1 S11 
CONECT      O14    2 S11  HO4 
CONECT      N15    3 C7   C16  HN5 
CONECT      C16    3 N15  O17  C18 
CONECT      O17    1 C16 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      S19    4 C9   O20  O21  O22 
CONECT      O20    1 S19 
CONECT      O21    1 S19 
CONECT      O22    2 S19  HO2 
CONECT      O23    2 C1   HO3 
CONECT      H2     1 C2  
CONECT      H4     1 C4  
CONECT      H8     1 C8  
CONECT      H10    1 C10 
CONECT      HO4    1 O14 
CONECT      HN5    1 N15 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT      HO2    1 O22 
CONECT      HO3    1 O23 
END
HET    Y3              34
HETNAM     Y3  4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID
FORMUL      Y3     C12 H11 N1 O8 S2

RESIDUE   YB       1
CONECT     YB      0
END
HET    YB               1
HETNAM     YB  YTTERBIUM (III) ION
FORMUL      YB     YB1 3+

RESIDUE   YBH     68
CONECT      O39    1 C31 
CONECT      C31    3 O39  C17  H31 
CONECT      C17    4 C31  C12  N4   H17 
CONECT      C12    4 C17  C6  1H12 2H12 
CONECT      C6     3 C12  O38  O36 
CONECT      O38    1 C6  
CONECT      O36    2 C6   H36 
CONECT      N4     3 C17  C18  HN4 
CONECT      C18    3 N4   O35  C8  
CONECT      O35    1 C18 
CONECT      C8     4 C18  C11  C28  H8  
CONECT      C28    3 C8   C9   S41 
CONECT      S41    2 C28  C7  
CONECT      C9     3 C28  C15  H9  
CONECT      C15    3 C9   C7   H15 
CONECT      C7     3 S41  C15  H7  
CONECT      C11    4 C8   C25 1H11 2H11 
CONECT      C25    4 C11  C13 1H25 2H25 
CONECT      C13    4 C25  C14 1H13 2H13 
CONECT      C14    4 C13  N3  1H14 2H14 
CONECT      N3     3 C14  C33  HN3 
CONECT      C33    3 N3   O37  C16 
CONECT      O37    1 C33 
CONECT      C16    3 C33  C24  C20 
CONECT      C20    3 C16  C21  H20 
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C21  C23  O34 
CONECT      C23    3 C22  C24  H23 
CONECT      C24    3 C16  C23  H24 
CONECT      O34    2 C22  C26 
CONECT      C26    3 O34  C27  N2  
CONECT      C27    3 C26  N1   H27 
CONECT      N1     2 C27  C29 
CONECT      N2     2 C26  C30 
CONECT      C30    3 N2   C5   C29 
CONECT      C29    3 N1   C30  C10 
CONECT      C10    3 C29  C32  H10 
CONECT      C32    3 C10  C19  H32 
CONECT      C19    3 C32  C5   H19 
CONECT      C5     3 C30  C19  H5  
CONECT      H31    1 C31 
CONECT      H17    1 C17 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
xxCONECT      H36    1 O36 
CONECT      HN4    1 N4  
CONECT      H8     1 C8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HN3    1 N3  
CONECT      H24    1 C24 
CONECT      H23    1 C23 
CONECT      H21    1 C21 
CONECT      H20    1 C20 
CONECT      H27    1 C27 
CONECT      H10    1 C10 
CONECT      H32    1 C32 
CONECT      H19    1 C19 
CONECT      H5     1 C5  
CONECT      H9     1 C9  
CONECT      H15    1 C15 
CONECT      H7     1 C7  
END
HET    YBH             68
HETNAM     YBH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-
HETNAM   2 YBH THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
FORMUL      YBH    C29 H28 N4 O6 S1

RESIDUE   YBT     34
CONECT      Y1     5 O1   O2   O4   O5   N1  
CONECT      O1     3 Y1   C2   HO1 
CONECT      O2     3 Y1   C3   HO2 
CONECT      O3     2 C4   HO3 
CONECT      O4     3 Y1   C6   HO4 
CONECT      O5     3 Y1   C8   HO5 
CONECT      N1     4 Y1   C1   C5   C7  
CONECT      C1     4 N1   C2   C3   C4  
CONECT      C2     4 O1   C1  1H2  2H2  
CONECT      C3     4 O2   C1  1H3  2H3  
CONECT      C4     4 O3   C1  1H4  2H4  
CONECT      C5     4 N1   C6  1H5  2H5  
CONECT      C6     4 O4   C5  1H6  2H6  
CONECT      C7     4 N1   C8  1H7  2H7  
CONECT      C8     4 O5   C7  1H8  2H8  
CONECT      HO1    1 O1  
CONECT      HO2    1 O2  
CONECT      HO3    1 O3  
CONECT      HO4    1 O4  
CONECT      HO5    1 O5  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
END
HET    YBT             34
HETNAM     YBT BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE
HETNAM   2 YBT YTTRIUM
FORMUL      YBT    C8 H19 N1 O5 Y1

RESIDUE   YCM     21
CONECT      N      3 CA   H    HN2 
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   SG  1HB  2HB  
CONECT      SG     2 CB   CD  
CONECT      CD     4 SG   CE  1HD  2HD  
CONECT      CE     3 CD   OZ1  NZ2 
CONECT      OZ1    1 CE  
CONECT      NZ2    3 CE  1HZ  2HZ  
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     1HB     1 CB  
CONECT     2HB     1 CB  
xxCONECT      HXT    1 OXT 
CONECT     1HZ     1 NZ2 
CONECT     2HZ     1 NZ2 
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
END
HET    YCM             21
HETSYN     YCM CYSTEINE-S-ACETAMIDE
HETNAM     YCM S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE
FORMUL      YCM    C5 H10 N2 O3 S1

RESIDUE   YE1    102
CONECT     AN1     2AC2  AC6  
CONECT     AC2     3AN1  AN3   HC2 
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN3  AN9  AC5  
CONECT     AC5     3AC4  AN7  AC6  
CONECT     AC6     3AN1  AC5  AN6  
CONECT     AN6     3AC6  1HN6 2HN6 
CONECT     AN7     2AC5  AC8  
CONECT     AC8     3AN7  AN9   HC8 
CONECT     AN9     3AC4  AC8   C1* 
CONECT      C1*    4AN9   O4*  C2*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* HO2* 
CONECT      C3*    4 C2*  O3*  C4*  H3* 
CONECT      O3*    2 C3*  P3* 
CONECT      P3*    4 O3* AO7  AO8  AO9  
CONECT     AO7     1 P3* 
CONECT     AO8     2 P3* HAO8 
CONECT     AO9     2 P3* HAO9 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5* AP1  
CONECT     AP1     4 O5* AO2  AO3  AO1  
CONECT     AO1     2AP1  HAO1 
CONECT     AO2     1AP1  
CONECT     AO3     2AP1  AP2  
CONECT     AP2     4AO3  AO5  AO4  AO6  
CONECT     AO4     2AP2  HAO4 
CONECT     AO5     1AP2  
CONECT     AO6     2AP2   C12 
CONECT      C11    4 C12  C13  C10  C14 
CONECT      C12    4AO6   C11 1H12 2H12 
CONECT      C14    4 C11 1H14 2H14 3H14 
CONECT      C13    4 C11 1H13 2H13 3H13 
CONECT      C10    4 C11  O10 PC9   H10 
CONECT      O10    2 C10 HO10 
CONECT     PC9     3 C10 PN8  PO9  
CONECT     PO9     1PC9  
CONECT     PN8     3PC9  PC7  HPN8 
CONECT     PC7     4PN8  PC6  1HC7 2HC7 
CONECT     PC6     4PC7  PC5  1HC6 2HC6 
CONECT     PC5     3PC6  PN4  PO5  
CONECT     PO5     1PC5  
CONECT     PN4     3PC5  PC3  HPN4 
CONECT     PC3     4PN4  PC2  1HC3 2HC3 
CONECT     PC2     4PC3   NAA 1HC2 2HC2 
CONECT      OAD    1 CAB 
CONECT      CAB    3 OAD  CAC  NAA 
CONECT      NAA    3PC2   CAB HNAA 
CONECT      CAC    4 CAB  CAF 1HAC 2HAC 
CONECT      CAF    3 CAC  CAE  CAG 
CONECT      CAG    3 CAF  CAH  HAG 
CONECT      CAE    3 CAF  CAJ  HAE 
CONECT      CAJ    3 CAE  OAL  CAI 
CONECT      OAL    2 CAJ HOAL 
CONECT      CAI    3 CAJ  CAH  HAI 
CONECT      CAH    3 CAG  CAI  OAK 
CONECT      OAK    2 CAH HOAK 
CONECT      HC2    1AC2  
CONECT     1HN6    1AN6  
CONECT     2HN6    1AN6  
CONECT      HC8    1AC8  
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT     HO2*    1 O2* 
CONECT      H3*    1 C3* 
CONECT     HAO8    1AO8  
CONECT     HAO9    1AO9  
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT     HAO1    1AO1  
CONECT     HAO4    1AO4  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     3H13    1 C13 
CONECT      H10    1 C10 
CONECT     HO10    1 O10 
CONECT     HPN8    1PN8  
CONECT     1HC7    1PC7  
CONECT     2HC7    1PC7  
CONECT     1HC6    1PC6  
CONECT     2HC6    1PC6  
CONECT     HPN4    1PN4  
CONECT     1HC3    1PC3  
CONECT     2HC3    1PC3  
CONECT     1HC2    1PC2  
CONECT     2HC2    1PC2  
CONECT     HNAA    1 NAA 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT      HAG    1 CAG 
CONECT      HAE    1 CAE 
CONECT     HOAL    1 OAL 
CONECT      HAI    1 CAI 
CONECT     HOAK    1 OAK 
END
HET    YE1            102
HETNAM     YE1 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-
HETNAM   2 YE1 (PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-
HETNAM   3 YE1 [(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-
HETNAM   4 YE1 3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL
HETNAM   5 YE1 DIHYDROGEN DIPHOSPHATE
FORMUL      YE1    C29 H43 N8 O19 P3

RESIDUE   YF1     19
CONECT      C1     4 C2  1H1  2H1  3H1  
CONECT      C2     3 C1   N1   N3  
CONECT      N1     3 C2   C3   HN1 
CONECT      C3     3 N1   C4   H3  
CONECT      C4     3 C3   C5   C6  
CONECT      C5     4 C4  1H5  2H5  3H5  
CONECT      C6     3 C4   N2   N3  
CONECT      N2     3 C6  1HN2 2HN2 
CONECT      N3     2 C2   C6  
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT     3H1     1 C1  
CONECT      HN1    1 N1  
CONECT      H3     1 C3  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     3H5     1 C5  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    YF1             19
HETNAM     YF1 2,5-DIMETHYLPYRIMIDIN-4-AMINE
FORMUL      YF1    C6 H10 N3

RESIDUE   YF3     30
CONECT      N1'    2 C6'  C2' 
CONECT      C2'    3 N1'  CM2  N3' 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 N3'  C5'  N4' 
CONECT      N4'    3 C4' 1H4' 2H4' 
CONECT      C5'    3 C4'  C7'  C6' 
CONECT      C6'    3 N1'  C5'  H6' 
CONECT      C7'    4 C5'  N3  1H7' 2H7' 
CONECT      N3     3 C7'  C4   HN3 
CONECT      C4     4 N3   CM4  C2   H4  
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      S1     2 C2   HS1 
CONECT      C2     4 C4   S1  1H2  2H2  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT      H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      HS1    1 S1  
CONECT      HN3    1 N3  
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H6'    1 C6' 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H4'    1 N4' 
CONECT     2H4'    1 N4' 
END
HET    YF3             30
HETNAM     YF3 2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}
HETNAM   2 YF3 PROPANE-1-THIOL
FORMUL      YF3    C9 H16 N4 S1

RESIDUE   YF4     29
CONECT      N1'    2 C6'  C2' 
CONECT      C2'    3 N1'  CM2  N3' 
CONECT      CM2    4 C2' 1HM2 2HM2 3HM2 
CONECT      N3'    2 C2'  C4' 
CONECT      C4'    3 N3'  C5'  N4' 
CONECT      N4'    3 C4' 1H4' 2H4' 
CONECT      C5'    3 C4'  C7'  C6' 
CONECT      C6'    3 N1'  C5'  H6' 
CONECT      C7'    4 C5'  N3  1H7' 2H7' 
CONECT      CM4    4 C4  1HM4 2HM4 3HM4 
CONECT      C4     4 CM4  N3  1H4  2H4  
CONECT      N3     3 C7'  C4   C2  
CONECT      C2     4 N3  1H2  2H2  3H2  
CONECT     1HM4    1 CM4 
CONECT     2HM4    1 CM4 
CONECT     3HM4    1 CM4 
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     3H2     1 C2  
CONECT     1H7'    1 C7' 
CONECT     2H7'    1 C7' 
CONECT      H6'    1 C6' 
CONECT     1HM2    1 CM2 
CONECT     2HM2    1 CM2 
CONECT     3HM2    1 CM2 
CONECT     1H4'    1 N4' 
CONECT     2H4'    1 N4' 
END
HET    YF4             29
HETNAM     YF4 5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-
HETNAM   2 YF4 DIHYDROPYRIMIDIN-4-AMINE
FORMUL      YF4    C9 H16 N4

RESIDUE   YG      69
CONECT      N1     3 C2   C6   C12 
CONECT      N2     2 C2   C11 
CONECT      C2     3 N1   N2   N3  
CONECT      N3     3 C2   C4   C3  
CONECT      C3     4 N3  1H3  2H3  3H3  
CONECT      C4     3 N3   N9   C5  
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      C10    4 C11 1H10 2H10 3H10 
CONECT      C11    3 N2   C10  C12 
CONECT      C12    3 N1   C11  C13 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  N20  H15 
CONECT      C16    3 C15  O18  O17 
CONECT      O17    1 C16 
CONECT      O18    2 C16  C19 
CONECT      C19    4 O18 1H19 2H19 3H19 
CONECT      N20    3 C15  C21  HN2 
CONECT      C21    3 N20  O22  O23 
CONECT      O22    1 C21 
CONECT      O23    2 C21  C24 
CONECT      C24    4 O23 1H24 2H24 3H24 
CONECT      C1*    4 N9   C2*  O4*  H1* 
CONECT      C2*    4 C1*  C3*  O2*  H2* 
CONECT      O2*    2 C2* *HO2 
CONECT      C3*    4 C2*  C4*  O3*  H3* 
CONECT      O3*    2 C3* *HO3 
CONECT      C4*    4 C3*  O4*  C5*  H4* 
CONECT      O4*    2 C1*  C4* 
CONECT      C5*    4 C4*  O5* 1H5* 2H5* 
CONECT      O5*    2 C5*  P   
CONECT      P      4 O5*  O1P  O2P  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      HN2    1 N20 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
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     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    YG              69
HETSYN     YG  Y-BASE; 1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4,
HETSYN   2 YG  9-DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-
HETSYN   3 YG  9-OXO-METHYL ESTER
HETNAM     YG  WYBUTOSINE
FORMUL      YG     C21 H29 N6 O12 P1

RESIDUE   YLL     27
CONECT      O5     2 C7   H5  
CONECT      C7     4 O5   C5   C1   H7  
CONECT      C5     4 C7   C6   C4   HA  
CONECT      C6     4 C5   O6  1H6C 2H6C 
CONECT      O6     2 C6   H6  
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      C1     4 C7   C2   H1   OXT 
CONECT      OXT    2 C1   HXT 
CONECT      H5     1 O5  
CONECT      H7     1 C7  
CONECT      HA     1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H4     1 C4  
CONECT      H6     1 O6  
CONECT      HB     1 O4  
CONECT      H3     1 C3  
CONECT      HC     1 O3  
CONECT      H2     1 C2  
CONECT      HD     1 O2  
CONECT      HXT    1 OXT 
CONECT      H1     1 C1  
END
HET    YLL             27
HETNAM     YLL (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,
HETNAM   2 YLL 3,4,5-PENTOL
FORMUL      YLL    C7 H14 O6

RESIDUE   YMA     66
CONECT      O8     1 C2  
CONECT      C2     3 O8   C1   O7  
CONECT      O7     2 C2   HO7 
CONECT      C1     4 C2   N1  1H1  2H1  
CONECT      N1     3 C1   C10  C3  
CONECT      C10    4 N1   C11 1H10 2H10 
CONECT      C11    4 C10  N3  1H11 2H11 
CONECT      N3     3 C11  C12  C14 
CONECT      C14    4 N3  1H14 2H14  C15 
CONECT      C15    3 C14  O6   N5  
CONECT      N5     3 C15  HN5  C16 
CONECT      C16    4 N5  1H16 2H16  C18 
CONECT      C18    4 C16 1H18 2H18  S2  
CONECT      S2     2 C18  HS2 
CONECT      O6     1 C15 
CONECT      C12    4 N3   C13 1H12 2H12 
CONECT      C13    3 C12  O4   O3  
CONECT      O4     2 C13  HO4 
CONECT      O3     1 C13 
CONECT      C3     4 N1  1H3  2H3   C4  
CONECT      C4     4 C3  1H4  2H4   N2  
CONECT      N2     3 C4   C5   C7  
CONECT      C5     4 N2  1H5  2H5   C6  
CONECT      C6     3 C5   O2   O1  
CONECT      O2     1 C6  
CONECT      O1     2 C6   HO1 
CONECT      C7     4 N2  1H7  2H7   C8  
CONECT      C8     3 C7   O5   N4  
CONECT      O5     1 C8  
CONECT      N4     3 C8   HN4  C9  
CONECT      C9     4 N4  1H9  2H9   C17 
CONECT      C17    4 C9  1H17 2H17  S1  
CONECT      S1     2 C17  HS1 
xxCONECT      HO4    1 O4  
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      HN5    1 N5  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      HS2    1 S2  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     1H1     1 C1  
CONECT     2H1     1 C1  
CONECT      HO7    1 O7  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
xxCONECT      HO1    1 O1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      HN4    1 N4  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT      HS1    1 S1  
END
HET    YMA             66
HETNAM     YMA 7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-
HETNAM   2 YMA PENTAAZA-1,19-DITHIANONADECANE
FORMUL      YMA    C18 H33 N5 O8 S2

RESIDUE   YML     41
CONECT      C8     4 C9   C7   CAA  H8  
CONECT      C4     4 C3   CAC  C5   H4  
CONECT      C3     3 C4   OC3  C2  
CONECT      C7     4 C8   C6  1H7  2H7  
CONECT      C6     4 C7   C5   CAB  H6  
CONECT      C2     4 C3   P1  1H2  2H2  
CONECT      C5     4 C4   C6   OC5  H5  
CONECT      C9     4 C8   OC9 1H9  2H9  
CONECT      P1     4 C2   O2P  O3P  O1P 
CONECT      O1P    2 P1  HO1P 
CONECT      O2P    1 P1  
CONECT      OC3    1 C3  
CONECT      CAC    4 C4  1HAC 2HAC 3HAC 
CONECT      OC5    2 C5  HOC5 
CONECT      CAB    4 C6  1HAB 2HAB 3HAB 
CONECT      CAA    4 C8  1HAA 2HAA 3HAA 
CONECT      OC9    2 C9  HOC9 
CONECT      O3P    2 P1  HO3P 
CONECT      H8     1 C8  
CONECT      H4     1 C4  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H6     1 C6  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H5     1 C5  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT     HO1P    1 O1P 
CONECT     1HAC    1 CAC 
CONECT     2HAC    1 CAC 
CONECT     3HAC    1 CAC 
CONECT     HOC5    1 OC5 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT     HOC9    1 OC9 
CONECT     HO3P    1 O3P 
END
HET    YML             41
HETNAM     YML [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-
HETNAM   2 YML OXOOCTYL]PHOSPHONIC ACID
FORMUL      YML    C11 H23 O6 P1

RESIDUE   YMP     59
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD2  CD1 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   HOH 
CONECT      CE2    3 CZ   CD2  HE2 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      C      3 CA   O    N3P 
CONECT      O      1 C   
CONECT      N3P    3 C    P    H3P 
CONECT      P      4 N3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P    H2P 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3*  H2  
CONECT      O2*    2 C2*  H1  
CONECT      N9     3 C1*  C8   C4  
CONECT      C4     3 N9   N3   C5  
CONECT      N3     2 C4   C2  
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  1HN6 2HN6 
CONECT      N1     2 C6   C2  
CONECT      C2     3 N3   N1   H3  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HOH    1 OH  
CONECT      HE1    1 CE1 
CONECT      HD1    1 CD1 
CONECT      H3P    1 N3P 
xxCONECT      H2P    1 O2P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H2     1 O3* 
CONECT      H8     1 C8  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H3     1 C2  
END
HET    YMP             59
HETSYN     YMP TYROSYL-ADENYLATE ANALOGUE, TYR-AMP ANALOGUE
HETNAM     YMP O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE
FORMUL      YMP    C19 H24 N7 O8 P1

RESIDUE   YOF     24
CONECT      N      3 CA  1HN  2HN  
CONECT      CA     4 N    CB   C    HA  
CONECT      C      3 CA   O    OXT 
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT      CB     4 CA   CG  1HB  2HB  
CONECT      CG     3 CB   CD1  CD2 
CONECT      CD1    3 CG   CE1  HD1 
CONECT      CD2    3 CG   CE2  HD2 
CONECT      CE1    3 CD1  CZ   F   
CONECT      CE2    3 CD2  CZ   HE2 
CONECT      CZ     3 CE1  CE2  OH  
CONECT      OH     2 CZ   HO  
CONECT      F      1 CE1 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HA     1 CA  
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE2    1 CE2 
CONECT      HO     1 OH  
xxCONECT      HXT    1 OXT 
END
HET    YOF             24
HETNAM     YOF 3-FLUOROTYROSINE
FORMUL      YOF    C9 H10 N1 O3 F1

RESIDUE   YOK     48
CONECT      O1A    2 H1A  CGA 
CONECT      CGA    3 O1A  O2A  CBA 
CONECT      O2A    1 CGA 
CONECT      CBA    4 CGA 1HBA 2HBA  CAA 
CONECT      CAA    4 CBA 1HAA 2HAA  CC5 
CONECT      CC5    3 CAA  CC4  CC6 
CONECT      CC4    3 CC5  HC4  CC3 
CONECT      CC3    3 CC4  HC3  CC2 
CONECT      CC2    3 CC3  CC1  NB  
CONECT      NB     3 CC2  CB  FE   
CONECT     FE      4 NB   OA   NA   OB  
CONECT      OB     2FE    CB2 
CONECT      CB2    3 OB   CB3  CB1 
CONECT      CB1    3 CB2  CB6  CB  
CONECT      CB6    3 CB1  CB5  HB6 
CONECT      CB5    3 CB6  CB4  HB5 
CONECT      CB4    3 CB5  CB3  HB4 
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      CB     3 NB   CB1  HB  
CONECT      OA     2FE    CA2 
CONECT      CA2    3 OA   CA3  CA1 
CONECT      CA3    3 CA2  CA4  HA3 
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     3FE    CA   CC1 
CONECT      CC1    3 CC2  NA   CC6 
CONECT      CC6    3 CC5  CC1  HC6 
CONECT      H1A    1 O1A 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT      HC4    1 CC4 
CONECT      HC3    1 CC3 
CONECT      HC6    1 CC6 
CONECT      HA     1 CA  
CONECT      HA6    1 CA6 
CONECT      HA5    1 CA5 
CONECT      HA4    1 CA4 
CONECT      HA3    1 CA3 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HB     1 CB  
END
HET    YOK             48
HETSYN     YOK SALOPHEN-10-PROPIONATE IRON CHELATE
HETNAM     YOK [[2,2'-[4-CARBOXYETHYL-1,2-
HETNAM   2 YOK PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-
HETNAM   3 YOK N,N',O,O']-IRON
FORMUL      YOK    C23 H18 N2 O4 FE1

RESIDUE   YOL     42
CONECT      O2A    2 H2A  CAA 
CONECT      CAA    3 O2A  O1A  CC5 
CONECT      O1A    1 CAA 
CONECT      CC5    3 CAA  CC4  CC6 
CONECT      CC6    3 CC5  CC1  HC6 
CONECT      CC1    3 CC6  CC2  NA  
CONECT      CC2    3 CC1  CC3  NB  
CONECT      CC3    3 CC2  CC4  HC3 
CONECT      CC4    3 CC5  CC3  HC4 
CONECT      NA     3 CC1  CA  FE   
CONECT      CA     3 NA   HA   CA1 
CONECT      CA1    3 CA   CA6  CA2 
CONECT      CA6    3 CA1  HA6  CA5 
CONECT      CA5    3 CA6  HA5  CA4 
CONECT      CA4    3 CA5  HA4  CA3 
CONECT      CA3    3 CA4  HA3  CA2 
CONECT      CA2    3 CA1  CA3  OA  
CONECT      OA     2 CA2 FE   
CONECT     FE      4 NA   OA   OB   NB  
CONECT      OB     2FE    CB2 
CONECT      CB2    3 OB   CB3  CB1 
CONECT      CB3    3 CB2  HB3  CB4 
CONECT      CB4    3 CB3  HB4  CB5 
CONECT      CB5    3 CB4  HB5  CB6 
CONECT      CB6    3 CB5  HB6  CB1 
CONECT      CB1    3 CB2  CB6  CB  
CONECT      CB     3 CB1  HB   NB  
CONECT      NB     3 CC2 FE    CB  
CONECT      H2A    1 O2A 
CONECT      HC4    1 CC4 
CONECT      HC3    1 CC3 
CONECT      HC6    1 CC6 
CONECT      HA     1 CA  
CONECT      HA6    1 CA6 
CONECT      HA5    1 CA5 
CONECT      HA4    1 CA4 
CONECT      HA3    1 CA3 
CONECT      HB3    1 CB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HB     1 CB  
END
HET    YOL             42
HETSYN     YOL SALOPHEN-10-CARBOXYLATE IRON CHELATE
HETNAM     YOL [[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)
HETNAM   2 YOL ]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
FORMUL      YOL    C21 H14 N2 O4 FE1

RESIDUE   YOM     39
CONECT      CA4    3 CA3  HA4  CA5 
CONECT      CA5    3 CA4  HA5  CA6 
CONECT      CA6    3 CA5  CA1  HA6 
CONECT      CA1    3 CA6  CA   CA2 
CONECT      CA     3 CA1  NA   HA  
CONECT      NA     3 CA   CC1 FE   
CONECT      CC1    3 NA   CC6  CC2 
CONECT      CC6    3 CC1  CC5  HC6 
CONECT      CA3    3 CA4  CA2  HA3 
CONECT      CA2    3 CA1  CA3  OA  
CONECT      OA     2 CA2 FE   
CONECT     FE      4 NA   OA   NB   OB  
CONECT      NB     3FE    CB   CC2 
CONECT      CC2    3 CC1  NB   CC3 
CONECT      CC3    3 CC2  HC3  CC4 
CONECT      CC4    3 CC3  HC4  CC5 
CONECT      CC5    3 CC6  CC4  HC5 
CONECT      OB     2FE    CB2 
CONECT      CB2    3 OB   CB1  CB3 
CONECT      CB1    3 CB2  CB6  CB  
CONECT      CB     3 NB   CB1  HB  
CONECT      CB6    3 CB1  CB5  HB6 
CONECT      CB5    3 CB6  CB4  HB5 
CONECT      CB4    3 CB5  HB4  CB3 
CONECT      CB3    3 CB2  CB4  HB3 
CONECT      HB4    1 CB4 
CONECT      HB5    1 CB5 
CONECT      HB6    1 CB6 
CONECT      HB     1 CB  
CONECT      HC3    1 CC3 
CONECT      HC4    1 CC4 
CONECT      HC5    1 CC5 
CONECT      HC6    1 CC6 
CONECT      HA     1 CA  
CONECT      HB3    1 CB3 
CONECT      HA3    1 CA3 
CONECT      HA4    1 CA4 
CONECT      HA5    1 CA5 
CONECT      HA6    1 CA6 
END
HET    YOM             39
HETSYN     YOM SALOPHEN IRON CHELATE
HETNAM     YOM 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]
HETNAM   2 YOM BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
FORMUL      YOM    C20 H14 N2 O2 FE1

RESIDUE   YPA     55
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   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      C11    3 C3   C12  C14 
CONECT      C12    3 C11  N13  C17 
CONECT      N13    3 C4   C12  C22 
CONECT      C14    3 C11  C15  H14 
CONECT      C15    3 C14  C16  H15 
CONECT      C16    3 C15  C17  H16 
CONECT      C17    3 C12  C16  H17 
CONECT      C22    4 N13  C23 1H22 2H22 
CONECT      C23    4 C22  O26 1H23 2H23 
CONECT      O26    2 C23  C29 
CONECT      C29    3 O26  C30  C34 
CONECT      C30    3 C29  C31  H30 
CONECT      C31    3 C30  C32  H31 
CONECT      C32    3 C31  C33  C39 
CONECT      C33    3 C32  C34  H33 
CONECT      C34    3 C29  C33  H34 
CONECT      C39    4 C32  C40 1H39 2H39 
CONECT      C40    4 C39  C43  O47  H40 
CONECT      C43    3 C40  O44  O45 
CONECT      O44    2 C43  H44 
CONECT      O45    1 C43 
CONECT      O47    2 C40  C49 
CONECT      C49    4 O47  C50 1H49 2H49 
CONECT      C50    4 C49 1H50 2H50 3H50 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
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     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT      H40    1 C40 
xxCONECT      H44    1 O44 
CONECT     1H49    1 C49 
CONECT     2H49    1 C49 
CONECT     1H50    1 C50 
CONECT     2H50    1 C50 
CONECT     3H50    1 C50 
END
HET    YPA             55
HETNAM     YPA (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-
HETNAM   2 YPA PROPIONIC ACID
FORMUL      YPA    C25 H25 N1 O4

RESIDUE   YRR     23
CONECT      O3P    2 P   3HOP 
CONECT      P      4 O3P  O1P  O2P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    1 P   
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1HC5 2HC5 
CONECT      C4*    4 C5*  N4*  C3*  HC4 
CONECT      N4*    3 C4*  C1*  HN4 
CONECT      C3*    4 C4*  O3*  C2*  HC3 
CONECT      O3*    2 C3*  H3T 
CONECT      C2*    4 C3*  C1* 1HC2 2HC2 
CONECT      C1*    4 N4*  C2* 1HC1 2HC1 
xxCONECT     3HOP    1 O3P 
CONECT     1HC5    1 C5* 
CONECT     2HC5    1 C5* 
CONECT      HC4    1 C4* 
CONECT      HN4    1 N4* 
CONECT      HC3    1 C3* 
CONECT     1HC2    1 C2* 
CONECT     2HC2    1 C2* 
CONECT     1HC1    1 C1* 
CONECT     2HC1    1 C1* 
CONECT      H3T    1 O3* 
END
HET    YRR             23
HETNAM     YRR 3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP
FORMUL      YRR    C5 H11 N1 O5 P1

RESIDUE   YSA     58
CONECT      CD1    3 CG   HD1  CE1 
CONECT      CE1    3 CD1  CZ   HE1 
CONECT      CZ     3 CE1  OH   CE2 
CONECT      OH     2 CZ   HOH 
CONECT      CE2    3 CZ   HE2  CD2 
CONECT      CD2    3 CE2  HD2  CG  
CONECT      CG     3 CD1  CD2  CB  
CONECT      CB     4 CG  1HB  2HB   CA  
CONECT      CA     4 CB   HA   N    C   
CONECT      N      3 CA  1HN  2HN  
CONECT      C      3 CA   O    NAT 
CONECT      O      1 C   
CONECT      NAT    3 C    HAT  SBI 
CONECT      SBI    4 NAT  OAD  OAE  O5* 
CONECT      OAD    1 SBI 
CONECT      OAE    1 SBI 
CONECT      O5*    2 SBI  C5* 
CONECT      C5*    4 O5* 1H5* 2H5*  C4* 
CONECT      C4*    4 C5*  H4*  O4*  C3* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  H3*  O3* 
CONECT      O3*    2 C3*  H3  
CONECT      C2*    4 C3*  C1*  H2*  O2* 
CONECT      O2*    2 C2*  H1  
CONECT      C1*    4 O4*  C2*  H1*  N9  
CONECT      N9     3 C1*  C8   C4  
CONECT      C8     3 N9   H8   N7  
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   H2   N1  
CONECT      N1     2 C2   C6  
CONECT      C6     3 C5   N1   N6  
CONECT      N6     3 C6  1HN6 2HN6 
CONECT      HOH    1 OH  
CONECT      HE2    1 CE2 
CONECT      HD2    1 CD2 
CONECT      HD1    1 CD1 
CONECT      HE1    1 CE1 
CONECT     1HB     1 CB  
CONECT     2HB     1 CB  
CONECT      HA     1 CA  
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT      HAT    1 NAT 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H1*    1 C1* 
CONECT      H8     1 C8  
CONECT      H2     1 C2  
CONECT     1HN6    1 N6  
CONECT     2HN6    1 N6  
CONECT      H2*    1 C2* 
CONECT      H1     1 O2* 
CONECT      H3*    1 C3* 
CONECT      H3     1 O3* 
END
HET    YSA             58
HETSYN     YSA TYROSYLADENYLATE
HETNAM     YSA 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE
FORMUL      YSA    C19 H23 N7 O8 S1

RESIDUE   YSH     39
CONECT      C1     3 C5   H1   N2  
CONECT      N2     3 C1   N3   C6  
CONECT      N3     2 N2   C4  
CONECT      C4     3 N3   C5   H4  
CONECT      C5     3 C1   C4   C20 
CONECT      C6     3 N2   C11  C7  
CONECT      C7     3 C6   C8   H7  
CONECT      C8     3 C7   C9   C12 
CONECT      C9     3 C8   C10  O14 
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C6   C10  H11 
CONECT      C12    2 C8   N13 
CONECT      N13    1 C12 
CONECT      O14    2 C9   C15 
CONECT      C15    4 O14 1H15 2H15  C16 
CONECT      C16    4 C15  C17  C18  C19 
CONECT      C17    4 C16 1H17 2H17 3H17 
CONECT      C18    4 C16 1H18 2H18 3H18 
CONECT      C19    4 C16 1H19 2H19 3H19 
CONECT      C20    3 C5   O21  O22 
CONECT      O21    2 C20  H21 
CONECT      O22    1 C20 
xxCONECT      H21    1 O21 
CONECT      H1     1 C1  
CONECT      H4     1 C4  
CONECT      H11    1 C11 
CONECT      H10    1 C10 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H7     1 C7  
END
HET    YSH             39
HETSYN     YSH Y-700
HETNAM     YSH 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-
HETNAM   2 YSH CARBOXYLIC ACID
FORMUL      YSH    C16 H17 N3 O3

RESIDUE   YT3      1
CONECT      Y      0
END
HET    YT3              1
HETNAM     YT3 YTTRIUM (III) ION
FORMUL      YT3    Y1 3+

RESIDUE   YVN     66
CONECT      OBH    1 PBF 
CONECT      PBF    4 OBH  OBI  OBE  OBG 
CONECT      OBI    2 PBF HOBI 
CONECT      OBG    2 PBF HOBG 
CONECT      OBE    2 PBF  CBD 
CONECT      CBD    3 OBE  CBJ  CBC 
CONECT      CBC    3 CBD  CBB  HBC 
CONECT      CBB    3 CBC  CBA  HBB 
CONECT      CBJ    3 CBD  CBK  HBJ 
CONECT      CBK    3 CBJ  CBA  HBK 
CONECT      CBA    3 CBB  CBK  CAZ 
CONECT      CAZ    4 CBA  CAG  CAF  HAZ 
CONECT      CAF    4 CAZ  CAG  CAC  HAF 
CONECT      CAC    3 CAF  OAD  NAB 
CONECT      OAD    1 CAC 
CONECT      NAB    3 CAC  CAA HNAB 
CONECT      CAA    4 NAB 1HAA 2HAA 3HAA 
CONECT      CAG    4 CAZ  CAF  CAH  HAG 
CONECT      CAH    3 CAG  NAJ  OAI 
CONECT      OAI    1 CAH 
CONECT      NAJ    3 CAH  CAK HNAJ 
CONECT      CAK    4 NAJ  CAW  CAL  HAK 
CONECT      CAW    4 CAK  CAY  CAX  HAW 
CONECT      CAX    4 CAW 1HAX 2HAX 3HAX 
CONECT      CAY    4 CAW 1HAY 2HAY 3HAY 
CONECT      CAL    3 CAK  NAN  OAM 
CONECT      OAM    1 CAL 
CONECT      NAN    3 CAL  CAO HNAN 
CONECT      CAO    4 NAN  CAP  CAT  HAO 
CONECT      CAT    3 CAO  NAU  OAV 
CONECT      OAV    1 CAT 
CONECT      NAU    3 CAT 1HAU 2HAU 
CONECT      CAP    4 CAO  CAQ 1HAP 2HAP 
CONECT      CAQ    3 CAP  NAR  OAS 
CONECT      OAS    1 CAQ 
CONECT      NAR    3 CAQ 1HAR 2HAR 
CONECT     HOBI    1 OBI 
CONECT     HOBG    1 OBG 
CONECT      HBC    1 CBC 
CONECT      HBB    1 CBB 
CONECT      HBJ    1 CBJ 
CONECT      HBK    1 CBK 
CONECT      HAZ    1 CAZ 
CONECT      HAF    1 CAF 
CONECT     HNAB    1 NAB 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      HAG    1 CAG 
CONECT     HNAJ    1 NAJ 
CONECT      HAK    1 CAK 
CONECT      HAW    1 CAW 
CONECT     1HAX    1 CAX 
CONECT     2HAX    1 CAX 
CONECT     3HAX    1 CAX 
CONECT     1HAY    1 CAY 
CONECT     2HAY    1 CAY 
CONECT     3HAY    1 CAY 
CONECT     HNAN    1 NAN 
CONECT      HAO    1 CAO 
CONECT     1HAU    1 NAU 
CONECT     2HAU    1 NAU 
CONECT     1HAP    1 CAP 
CONECT     2HAP    1 CAP 
CONECT     1HAR    1 NAR 
CONECT     2HAR    1 NAR 
END
HET    YVN             66
HETNAM     YVN N-({(1R,2R,3S)-2-[(METHYLAMINO)CARBONYL]-3-[4-
HETNAM   2 YVN (PHOSPHONOOXY)PHENYL]CYCLOPROPYL}CARBONYL)-L-VALYL-L-
HETNAM   3 YVN ASPARTAMIDE
FORMUL      YVN    C21 H30 N5 O9 P1

RESIDUE   YYG     69
CONECT      P      4 O1P  O2P  O3P  O5* 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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* 2HO* 
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   N2   N3  
CONECT      N2     2 C2   C11 
CONECT      N3     3 C2   C3   C4  
CONECT      C3     4 N3  1H3  2H3  3H3  
CONECT      C4     3 N9   C5   N3  
CONECT      C10    4 C11 1H10 2H10 3H10 
CONECT      C11    3 N2   C10  C12 
CONECT      C12    3 N1   C11  C13 
CONECT      C13    4 C12  C14 1H13 2H13 
CONECT      C14    4 C13  C15 1H14 2H14 
CONECT      C15    4 C14  C16  N20  H15 
CONECT      C16    3 C15  O17  O18 
CONECT      O17    1 C16 
CONECT      O18    2 C16  C19 
CONECT      C19    4 O18 1H19 2H19 3H19 
CONECT      N20    3 C15  C21 HN20 
CONECT      C21    3 N20  O22  O23 
CONECT      O22    1 C21 
CONECT      O23    2 C21  C24 
CONECT      C24    4 O23 1H24 2H24 3H24 
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT      H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT     2HO*    1 O2* 
CONECT      H3T    1 O3* 
CONECT      H8     1 C8  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT     3H10    1 C10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H15    1 C15 
CONECT     HN20    1 N20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT     3H24    1 C24 
END
HET    YYG             69
HETSYN     YYG MODIFIED GUANOSINE-5'-PHOSPHATE
HETNAM     YYG 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-
HETNAM   2 YYG 4,8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-
HETNAM   3 YYG BUTYRIC ACID METHYL ESTER
FORMUL      YYG    C21 H29 N6 O12 P1

RESIDUE   YZ9     27
CONECT      C3     4 C11 1H3  2H3  3H3  
CONECT      C11    4 C3   O2  1H11 2H11 
CONECT      O1     1 C12 
CONECT      O2     2 C11  C12 
CONECT      C6     3 C2   C10  H6  
CONECT      C5     3 C2   C9   H5  
CONECT      C4     3 C1   C8   H4  
CONECT      O3     2 C1   C7  
CONECT      C2     3 C6   C5   C1  
CONECT      C1     3 C4   O3   C2  
CONECT      C7     3 O3   O5   C9  
CONECT      C12    3 O1   O2   C9  
CONECT      O4     2 C8   HO4 
CONECT      O5     1 C7  
CONECT      C10    3 C6   C8   H10 
CONECT      C9     3 C5   C7   C12 
CONECT      C8     3 C4   O4   C10 
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H10    1 C10 
CONECT      HO4    1 O4  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
END
HET    YZ9             27
HETNAM     YZ9 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER
FORMUL      YZ9    C12 H10 O5

RESIDUE   Z       32
CONECT      P      4 O1P  O2P  O5*  O3P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  C1* 1H2* 2H2* 
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   H4  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      O3P    2 P   3HOP 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H1*    1 C1* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H3*    1 C3* 
CONECT      H3T    1 O3* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
END
HET    Z               32
HETNAM     Z   ZEBULARINE
FORMUL      Z      C9 H13 N2 O7 P1

RESIDUE   Z23     48
CONECT      C1     3 C2   C6   H29 
CONECT      C2     3 C1   C3   C23 
CONECT      C3     3 C2   C4   H30 
CONECT      C4     3 C3   C5   O7  
CONECT      C5     3 C4   C6   H31 
CONECT      C6     3 C1   C5   H32 
CONECT      O7     2 C4   C8  
CONECT      C8     3 O7   N9   C11 
CONECT      N9     2 C8   C10 
CONECT      C10    3 N9   C13  O14 
CONECT      C11    3 C8   C12  F26 
CONECT      C12    3 C11  C13  C27 
CONECT      C13    3 C10  C12  F28 
CONECT      O14    2 C10  C15 
CONECT      C15    3 O14  C16  C20 
CONECT      C16    3 C15  C17  H33 
CONECT      C17    3 C16  C18  H34 
CONECT      C18    3 C17  C19  H35 
CONECT      C19    3 C18  C20  C21 
CONECT      C20    3 C15  C19  H36 
CONECT      C21    3 C19  N22  N38 
CONECT      N22    3 C21  H39  H46 
CONECT      C23    3 C2   N24  N25 
CONECT      N24    3 C23  H40  H48 
CONECT      N25    3 C23  H41  H47 
CONECT      F26    1 C11 
CONECT      C27    4 C12  H42  H43  H44 
CONECT      F28    1 C13 
CONECT      N38    3 C21  H49  H50 
CONECT      H29    1 C1  
CONECT      H30    1 C3  
CONECT      H31    1 C5  
CONECT      H32    1 C6  
CONECT      H33    1 C16 
CONECT      H34    1 C17 
CONECT      H35    1 C18 
CONECT      H36    1 C20 
CONECT      H39    1 N22 
CONECT      H40    1 N24 
CONECT      H41    1 N25 
CONECT      H42    1 C27 
CONECT      H43    1 C27 
CONECT      H44    1 C27 
CONECT      H46    1 N22 
CONECT      H47    1 N25 
CONECT      H48    1 N24 
CONECT      H49    1 N38 
CONECT      H50    1 N38 
END
HET    Z23             48
HETSYN     Z23 ZK-805623
HETNAM     Z23 DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE
FORMUL      Z23    C20 H19 N5 O2 F2 2+

RESIDUE   Z34     62
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     2 C4   C6  
CONECT      C6     3 C1   N5   O1  
CONECT      O11    2 C16  H11 
CONECT      O1     2 C6   C11 
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 O11  C11  C15 
CONECT      C17    3 C13  N11  N12 
CONECT      N11    2 C17 1H11 
CONECT      N12    3 C17 1H12 2H12 
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 1H30 2H30 3H30 
CONECT      N22    2 C27  C29 
CONECT      C28    4 N21  C29 1H28 2H28 
CONECT      C29    4 N22  C28 1H29 2H29 
CONECT      N31    3 C2   C32  C36 
CONECT      C32    4 N31  C33 1H32 2H32 
CONECT      C33    3 C32  O34  O35 
CONECT      O34    1 C33 
CONECT      O35    2 C33  H35 
CONECT      C36    4 N31 1H36 2H36 3H36 
CONECT      H11    1 O11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H26    1 C26 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
xxCONECT      H35    1 O35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H11    1 N11 
CONECT     1H12    1 N12 
CONECT     2H12    1 N12 
END
HET    Z34             62
HETNAM     Z34 N-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5-
HETNAM   2 Z34 DIFLUORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)
HETNAM   3 Z34 PHENOXY]PYRIDIN-4-YL]-N-METHYLGLYCINE
FORMUL      Z34    C25 H24 N6 O5 F2

RESIDUE   Z5A     81
CONECT      N1T    3 C6T  C2T  C1' 
CONECT      C2T    3 N1T  O2T  N3T 
CONECT      O2T    1 C2T 
CONECT      N3T    3 C2T  C4T  H3T 
CONECT      C4T    3 N3T  O4T  C5T 
CONECT      O4T    1 C4T 
CONECT      C5T    3 C4T  C6T  C7T 
CONECT      C6T    3 N1T  C5T  H6T 
CONECT      C7T    4 C5T 1H7T 2H7T 3H7T 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  PA  
CONECT      C4'    4 C5'  O4'  C3'  H4' 
CONECT      O4'    2 C4'  C1' 
CONECT      C3'    4 C4'  C2'  NA3  H3' 
CONECT      C2'    4 C3'  C1' 1H2' 2H2' 
CONECT      C1'    4 N1T  O4'  C2'  H1' 
CONECT      NA3    2 C3'  N3B 
CONECT      N3B    2 NA3  N3C 
CONECT      N3C    1 N3B 
CONECT      PA     4 O5'  O1P  O2P  OPA 
CONECT      O1P    1 PA  
CONECT      O2P    1 PA  
CONECT      OPA    2 PA   PB  
CONECT      PB     4 OPA  O3P  O4P  OPB 
CONECT      O3P    1 PB  
CONECT      O4P    1 PB  
CONECT      OPB    2 PB   PC  
CONECT      PC     4 OPB  O5P  O6P  OPC 
CONECT      O5P    1 PC  
CONECT      O6P    1 PC  
CONECT      OPC    2 PC   PD  
CONECT      PD     4 OPC  O7P  O8P  OPD 
CONECT      O7P    1 PD  
CONECT      O8P    1 PD  
CONECT      OPD    2 PD   PE  
CONECT      PE     4 OPD  O9P  OAP  O5* 
CONECT      O9P    1 PE  
CONECT      OAP    1 PE  
CONECT      O5*    2 PE   C5* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
CONECT      C4*    4 C5*  O4*  C3*  H4* 
CONECT      O4*    2 C4*  C1* 
CONECT      C3*    4 C4*  C2*  O3*  H3* 
CONECT      O3*    2 C3* 3HO* 
CONECT      C2*    4 C3*  C1*  O2*  H2* 
CONECT      O2*    2 C2* 2HO* 
CONECT      C1*    4 O4*  C2*  N9A  H1* 
CONECT      N9A    3 C1*  C4A  C8A 
CONECT      C8A    3 N9A  H8A  N7A 
CONECT      N7A    2 C8A  C5A 
CONECT      C5A    3 N7A  C4A  C6A 
CONECT      C6A    3 C5A  N1A  N6A 
CONECT      N6A    3 C6A 1H6A 2H6A 
CONECT      N1A    2 C6A  C2A 
CONECT      C2A    3 N1A  N3A  H2A 
CONECT      N3A    2 C2A  C4A 
CONECT      C4A    3 N9A  C5A  N3A 
CONECT      H3T    1 N3T 
CONECT      H6T    1 C6T 
CONECT     1H7T    1 C7T 
CONECT     2H7T    1 C7T 
CONECT     3H7T    1 C7T 
CONECT     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      H4'    1 C4' 
CONECT      H3'    1 C3' 
CONECT     1H2'    1 C2' 
CONECT     2H2'    1 C2' 
CONECT      H1'    1 C1' 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
CONECT      H4*    1 C4* 
CONECT      H3*    1 C3* 
CONECT     3HO*    1 O3* 
CONECT      H2*    1 C2* 
CONECT     2HO*    1 O2* 
CONECT      H1*    1 C1* 
CONECT      H8A    1 C8A 
CONECT     1H6A    1 N6A 
CONECT     2H6A    1 N6A 
CONECT      H2A    1 C2A 
END
HET    Z5A             81
HETNAM     Z5A P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))
HETNAM   2 Z5A PENTAPHOSPHATE
FORMUL      Z5A    C20 H24 N10 O22 P5 5-

RESIDUE   ZAB     35
CONECT      N      3 CA  2HN  1HN  
CONECT      CA     4 N    CB  3HA  2HA  
CONECT      CB     3 CA   CG1  CG2 
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   CJ1  CJ2 
CONECT      CJ2    3 CI   CK2  HJ2 
CONECT      CK2    3 CJ2  CL   HK2 
CONECT      CL     3 CK2  CK1  HL  
CONECT      CK1    3 CL   CM   CJ1 
CONECT      CJ1    3 CI   CK1  HJ1 
CONECT      CM     4 CK1  C   3HM  2HM  
CONECT      C      3 CM   OXT  O   
CONECT      O      1 C   
CONECT      OXT    2 C    HXT 
CONECT     1HN     1 N   
CONECT     2HN     1 N   
CONECT     2HA     1 CA  
CONECT     3HA     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     2HM     1 CM  
CONECT     3HM     1 CM  
xxCONECT      HXT    1 OXT 
END
HET    ZAB             35
HETNAM     ZAB (3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC
HETNAM   2 ZAB ACID
FORMUL      ZAB    C15 H15 N3 O2

RESIDUE   ZAF     60
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    1 C1  
CONECT      O1B    2 C1  1HOB 
CONECT      C2A    4 C2   CP1 1H2A 2H2A 
CONECT      C2     4 C1   C2A  O3   H2  
CONECT      CP1    3 C2A  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      O3     2 C2   P3  
CONECT      P3     4 O3   O3A  O3B  C4  
CONECT      O3A    1 P3  
CONECT      O3B    2 P3  3HOB 
CONECT      C4     4 P3   C4A  N5   H4  
CONECT      C4A    4 C4  1H4A 2H4A 3H4A 
CONECT      N5     3 C4   C6   HN5 
CONECT      C6     3 N5   O6   C7  
CONECT      O6     1 C6  
CONECT      C7     4 C6   N8   C7A  H7  
CONECT      C7A    4 C7  1H7A 2H7A 3H7A 
CONECT      N8     3 C7   C9   HN8 
CONECT      C9     3 N8   O9   O10 
CONECT      O9     1 C9  
CONECT      O10    2 C9   C11 
CONECT      C11    4 O10 *CP1 1H11 2H11 
CONECT     *CP1    3 C11 *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     1HOB    1 O1B 
CONECT     1H2A    1 C2A 
CONECT     2H2A    1 C2A 
CONECT      H2     1 C2  
CONECT      HP2    1 CP2 
CONECT      HP3    1 CP3 
CONECT      HP4    1 CP4 
CONECT      HP5    1 CP5 
CONECT      HP6    1 CP6 
xxCONECT     3HOB    1 O3B 
CONECT      H4     1 C4  
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     3H4A    1 C4A 
CONECT      HN5    1 N5  
CONECT      H7     1 C7  
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT      HN8    1 N8  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     *HP2    1*CP2 
CONECT     *HP3    1*CP3 
CONECT     *HP4    1*CP4 
CONECT     *HP5    1*CP5 
CONECT     *HP6    1*CP6 
END
HET    ZAF             60
HETNAM     ZAF O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)
HETNAM   2 ZAF ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID
FORMUL      ZAF    C22 H27 N2 O8 P1

RESIDUE   ZAH     43
CONECT      C1     3 O20  C3   O2  
CONECT      O2     1 C1  
CONECT      O20    2 C1   H20 
CONECT      C3     4 C1   C4   N7   H3  
CONECT      C4     4 C3   C5  1H4C 2H4C 
CONECT      C5     4 C4   C6  1H5C 2H5C 
CONECT      C6     4 C5   N7  1H6C 2H6C 
CONECT      N7     3 C3   C6   C8  
CONECT      C8     3 N7   O9   C10 
CONECT      O9     1 C8  
CONECT      C10    4 C8   C11  N14  H10 
CONECT      C11    4 C10 1H11 2H11 3H11 
CONECT      N14    3 C10  C15  H14 
CONECT      C15    3 N14  O16  O17 
CONECT      O16    1 C15 
CONECT      O17    2 C15  C18 
CONECT      C18    4 O17  C19 1H18 2H18 
CONECT      C19    3 C18  C20  C24 
CONECT      C20    3 C19  C21  HA  
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      H20    1 O20 
CONECT      H3     1 C3  
CONECT     1H4C    1 C4  
CONECT     2H4C    1 C4  
CONECT     1H5C    1 C5  
CONECT     2H5C    1 C5  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT      H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H14    1 N14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      HA     1 C20 
CONECT      H24    1 C24 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
END
HET    ZAH             43
HETSYN     ZAH Z-ALA PROLINAL
HETNAM     ZAH N-[(BENZYLOXY)CARBONYL]-L-ALANYL-L-PROLINE
FORMUL      ZAH    C16 H20 N2 O5

RESIDUE   ZAM     54
CONECT      C13    4 C02  N16 1H13 2H13 
CONECT      C21    3 N16  O22  C23 
CONECT      C27    3 C04  N28  O29 
CONECT      C30    4 N28  C37 1H30 2H30 
CONECT      C33    4 N28 1H33 2H33 3H33 
CONECT      C01    3 C02  C06  N10 
CONECT      C02    3 C13  C01  C03 
CONECT      C03    3 C02  C04  H03 
CONECT      C04    3 C27  C03  C05 
CONECT      C05    3 C04  C06  H05 
CONECT      C06    3 C01  C05  H06 
CONECT      N10    3 C01 1H10 2H10 
CONECT      N16    3 C13  C21  C17 
CONECT      C17    4 N16 1H17 2H17 3H17 
CONECT      O22    1 C21 
CONECT      C23    4 C21 1H23 2H23 3H23 
CONECT      N28    3 C27  C30  C33 
CONECT      O29    1 C27 
CONECT      C37    3 C30  C38  N41 
CONECT      C38    3 C37  C39  H38 
CONECT      C39    3 C38  C40  C47 
CONECT      C40    3 C39  N41  C51 
CONECT      N41    3 C37  C40  C43 
CONECT      C43    4 N41 1H43 2H43 3H43 
CONECT      C47    3 C39  C48  H47 
CONECT      C48    3 C47  C52  H48 
CONECT      C51    3 C40  C52  H51 
CONECT      C52    3 C48  C51  H52 
CONECT      H47    1 C47 
CONECT      H48    1 C48 
CONECT      H52    1 C52 
CONECT      H51    1 C51 
CONECT      H38    1 C38 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT     3H33    1 C33 
CONECT      H03    1 C03 
CONECT      H05    1 C05 
CONECT      H06    1 C06 
CONECT     1H10    1 N10 
CONECT     2H10    1 N10 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
END
HET    ZAM             54
HETNAM     ZAM 3-[(ACETYL-METHYL-AMINO)-METHYL]-4-AMINO-N-METHYL-N-
HETNAM   2 ZAM (1-METHYL-1H-INDOL-2-YLMETHYL)-BENZAMIDE
FORMUL      ZAM    C22 H26 N4 O2

RESIDUE   ZAP     43
CONECT      C1     3 C2   N1   N2  
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 C5   N3   P    H8  
CONECT      C9     3 N3   O3   O4  
CONECT      C10    4 C11  O4  1H10 2H10 
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      N1     2 C1   HN1 
CONECT      N2     3 C1  1HN2 2HN2 
CONECT      N3     3 C8   C9   HN3 
CONECT      O3     1 C9  
CONECT      O4     2 C9   C10 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O3P    2 P   3HOP 
CONECT      P      4 C8   O1P  O2P  O3P 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H12    1 C12 
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      HN1    1 N1  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
CONECT      HN3    1 N3  
xxCONECT     2HOP    1 O2P 
xxCONECT     3HOP    1 O3P 
END
HET    ZAP             43
HETSYN     ZAP Z-AMIDINOPHENYLMETHANE-PHOSPHONATE
HETNAM     ZAP [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-
HETNAM   2 ZAP PHOSPHONATE
FORMUL      ZAP    C16 H18 N3 O5 P1

RESIDUE   ZAR     29
CONECT      O1     1 C2  
CONECT      C2     3 O1   N3   C7  
CONECT      N3     3 C2   N4   HN3 
CONECT      N4     2 N3   C5  
CONECT      C5     3 N4   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  H9  
CONECT      C10    3 C9   C11  O18 
CONECT      C11    3 C10  C12  O15 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C8   C12  H13 
CONECT      C14    4 O15  F16  F17  H14 
CONECT      O15    2 C11  C14 
CONECT      F16    1 C14 
CONECT      F17    1 C14 
CONECT      O18    2 C10  C19 
CONECT      C19    4 O18 1H19 2H19 3H19 
CONECT      H7     1 C7  
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
END
HET    ZAR             29
HETNAM     ZAR 6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-
HETNAM   2 ZAR ONE
FORMUL      ZAR    C12 H10 N2 O3 F2

RESIDUE   ZD6     56
CONECT      CAK    4 CAM  CBC 1HAK 2HAK 
CONECT      CAM    4 CAK  NBD 1HAM 2HAM 
CONECT      NBD    3 CAM  CAB  CAN 
CONECT      CAB    4 NBD 1HAB 2HAB 3HAB 
CONECT      CAN    4 NBD  CAL 1HAN 2HAN 
CONECT      CAL    4 CAN  CBC 1HAL 2HAL 
CONECT      CBC    4 CAK  CAL  CAO  HBC 
CONECT      CAO    4 CBC  OAT 1HAO 2HAO 
CONECT      OAT    2 CAO  CAY 
CONECT      CAY    3 OAT  CAI  CAX 
CONECT      CAI    3 CAY  C4   HAI 
CONECT      CAX    3 CAY  OAS  CAJ 
CONECT      OAS    2 CAX  CAA 
CONECT      CAA    4 OAS 1HAA 2HAA 3HAA 
CONECT      CAJ    3 CAX  C5   HAJ 
CONECT      C5     3 CAJ  C4   C6  
CONECT      C4     3 CAI  C5   N3  
CONECT      N3     3 C4   C2   H3  
CONECT      C2     3 N3   N1   H2  
CONECT      N1     2 C2   C6  
CONECT      C6     4 C5   N1   NAR  H6  
CONECT      NAR    3 C6   CAW  HAR 
CONECT      CAW    3 NAR  CAF  CAV 
CONECT      CAF    3 CAW  CAE  HAF 
CONECT      CAE    3 CAF  CAU  HAE 
CONECT      CAU    3 CAE BR    CAH 
CONECT     BR      1 CAU 
CONECT      CAH    3 CAU  CAV  HAH 
CONECT      CAV    3 CAW  CAH  FAC 
CONECT      FAC    1 CAV 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT      HBC    1 CBC 
CONECT     1HAB    1 CAB 
CONECT     2HAB    1 CAB 
CONECT     3HAB    1 CAB 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     1HAL    1 CAL 
CONECT     2HAL    1 CAL 
CONECT     1HAO    1 CAO 
CONECT     2HAO    1 CAO 
CONECT      HAI    1 CAI 
CONECT      HAJ    1 CAJ 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     3HAA    1 CAA 
CONECT      H3     1 N3  
CONECT      H2     1 C2  
CONECT      HAF    1 CAF 
CONECT      HAE    1 CAE 
CONECT      HAH    1 CAH 
CONECT      H6     1 C6  
CONECT      HAR    1 NAR 
END
HET    ZD6             56
HETNAM     ZD6 (4R)-N-(4-BROMO-2-FLUOROPHENYL)-6-METHOXY-7-[(1-
HETNAM   2 ZD6 METHYLPIPERIDIN-4-YL)METHOXY]-1,4-DIHYDROQUINAZOLIN-4-
HETNAM   3 ZD6 AMINE
FORMUL      ZD6    C22 H26 N4 O2 BR1 F1

RESIDUE   ZDP     30
CONECT      OAE    2 CAP HOAE 
CONECT      CAP    3 OAE  OAG  CAS 
CONECT      OAG    1 CAP 
CONECT      CAS    4 CAP  NAB  CAK  HAS 
CONECT      NAB    3 CAS 1HAB 2HAB 
CONECT      CAK    4 CAS  CAJ 1HAK 2HAK 
CONECT      CAJ    4 CAK  CAM 1HAJ 2HAJ 
CONECT      CAM    4 CAJ  CAT 1HAM 2HAM 
CONECT      CAT    4 CAM  CAN  NAC  CAQ 
CONECT      NAC    3 CAT 1HAC 2HAC 
CONECT      CAQ    3 CAT  OAF  OAH 
CONECT      OAH    2 CAQ HOAH 
CONECT      OAF    1 CAQ 
CONECT      CAN    4 CAT 1HAN 2HAN 3HAN 
CONECT     HOAE    1 OAE 
CONECT      HAS    1 CAS 
CONECT     1HAB    1 NAB 
CONECT     2HAB    1 NAB 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAC    1 NAC 
CONECT     2HAC    1 NAC 
xxCONECT     HOAH    1 OAH 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     3HAN    1 CAN 
END
HET    ZDP             30
HETNAM     ZDP (2S,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID
FORMUL      ZDP    C8 H16 N2 O4

RESIDUE   ZDR     30
CONECT      CAN    4 CAT 1HAN 2HAN 3HAN 
CONECT      CAT    4 CAN  NAC  CAM  CAQ 
CONECT      NAC    3 CAT 1HAC 2HAC 
CONECT      CAQ    3 CAT  OAH  OAF 
CONECT      OAF    2 CAQ HOAF 
CONECT      OAH    1 CAQ 
CONECT      CAM    4 CAT  CAJ 1HAM 2HAM 
CONECT      CAJ    4 CAM  CAK 1HAJ 2HAJ 
CONECT      CAK    4 CAJ  CAS 1HAK 2HAK 
CONECT      CAS    4 CAK  NAB  CAP  HAS 
CONECT      NAB    3 CAS 1HAB 2HAB 
CONECT      CAP    3 CAS  OAG  OAE 
CONECT      OAE    2 CAP HOAE 
CONECT      OAG    1 CAP 
CONECT     1HAN    1 CAN 
CONECT     2HAN    1 CAN 
CONECT     3HAN    1 CAN 
CONECT     1HAC    1 NAC 
CONECT     2HAC    1 NAC 
xxCONECT     HOAF    1 OAF 
CONECT     1HAM    1 CAM 
CONECT     2HAM    1 CAM 
CONECT     1HAJ    1 CAJ 
CONECT     2HAJ    1 CAJ 
CONECT     1HAK    1 CAK 
CONECT     2HAK    1 CAK 
CONECT      HAS    1 CAS 
CONECT     1HAB    1 NAB 
CONECT     2HAB    1 NAB 
xxCONECT     HOAE    1 OAE 
END
HET    ZDR             30
HETNAM     ZDR (2R,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID
FORMUL      ZDR    C8 H16 N2 O4

RESIDUE   ZDU     44
CONECT      P      4 O5*  O1P  O3P  O2P 
CONECT      O1P    1 P   
CONECT      O2P    2 P   2HOP 
CONECT      O5*    2 P    C5* 
CONECT      N1     3 C1*  C6   C2  
CONECT      C6     3 N1   H6   C5  
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     3 N3   C5   O4  
CONECT      O4     1 C4  
CONECT      C5     3 C6   C4   C5A 
CONECT      C5A    4 C5  1H5A 2H5A  C5B 
CONECT      C5B    4 C5A 1H5B 2H5B  C5G 
CONECT      C5G    4 C5B 1H5G 2H5G  N5D 
CONECT      N5D    3 C5G 1H5D 2H5D 
CONECT      C2*    4 C3* 1H2* 2H2*  C1* 
CONECT      C5*    4 O5*  C4* 1H5* 2H5* 
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*  H3T 
CONECT      O3P    2 P   3HOP 
CONECT      H3T    1 O3* 
CONECT      H3*    1 C3* 
CONECT     1H2*    1 C2* 
CONECT     2H2*    1 C2* 
CONECT      H1*    1 C1* 
CONECT      H4*    1 C4* 
CONECT     1H5*    1 C5* 
CONECT     2H5*    1 C5* 
xxCONECT     3HOP    1 O3P 
xxCONECT     2HOP    1 O2P 
CONECT      H6     1 C6  
CONECT      HN3    1 N3  
CONECT     1H5A    1 C5A 
CONECT     2H5A    1 C5A 
CONECT     1H5B    1 C5B 
CONECT     2H5B    1 C5B 
CONECT     1H5G    1 C5G 
CONECT     2H5G    1 C5G 
CONECT     1H5D    1 N5D 
CONECT     2H5D    1 N5D 
END
HET    ZDU             44
HETNAM     ZDU 5-(3-AMINOPROPYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      ZDU    C12 H20 N3 O8 P1

RESIDUE   ZEA     29
CONECT      O16    2 C14  H16 
CONECT      C14    4 O16  C13 1H14 2H14 
CONECT      C13    3 C14  C15  C12 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    4 C12  N10 1H11 2H11 
CONECT      N10    3 C11  C6   H10 
CONECT      C6     3 N10  C5   N1  
CONECT      C5     3 C6   N9   C4  
CONECT      N9     2 C5   C8  
CONECT      C4     3 C5   N7   N3  
CONECT      N7     3 C4   C8   H7  
CONECT      C8     3 N9   N7   H8  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   H2  
CONECT      N1     2 C6   C2  
CONECT      H16    1 O16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 N10 
CONECT      H8     1 C8  
CONECT      H7     1 N7  
CONECT      H2     1 C2  
END
HET    ZEA             29
HETSYN     ZEA TRANS-ZEATIN
HETNAM     ZEA (2Z)-2-METHYL-4-(9H-PURIN-6-YLAMINO)-2-BUTEN-1-OL
FORMUL      ZEA    C10 H13 N5 O1

RESIDUE   ZEB     31
CONECT      N1     3 C2   C6   C1' 
CONECT      C2     3 N1   N3   O2  
CONECT      O2     1 C2  
CONECT      N3     3 C2   C4   HN3 
CONECT      C4     4 N3   C5   O4   H4  
CONECT      O4     2 C4   HO4 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C1'    4 N1   C2'  O4'  H1' 
CONECT      C2'    4 C1'  C3'  O2'  H2' 
CONECT      O2'    2 C2'  HO2 
CONECT      C3'    4 C2'  C4'  O3'  H3' 
CONECT      O3'    2 C3'  HO3 
CONECT      C4'    4 C3'  C5'  O4'  H4' 
CONECT      O4'    2 C1'  C4' 
CONECT      C5'    4 C4'  O5' 1H5' 2H5' 
CONECT      O5'    2 C5'  HO5 
CONECT      HN3    1 N3  
CONECT      H4     1 C4  
CONECT      HO4    1 O4  
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     1H5'    1 C5' 
CONECT     2H5'    1 C5' 
CONECT      HO5    1 O5' 
END
HET    ZEB             31
HETNAM     ZEB 4-HYDROXY-3,4-DIHYDRO-ZEBULARINE
FORMUL      ZEB    C9 H14 N2 O6

RESIDUE   ZEC     20
CONECT      O1     2 C2   HO1 
CONECT      C2     3 O1   C7   C3  
CONECT      C7     3 C2   C6   H7  
CONECT      C6     3 C7   C5   S8  
CONECT      S8     2 C6   C9  
CONECT      C9     3 S8   S11  N10 
CONECT      S11    4 C9   N14  O13  O12 
CONECT      N14    3 S11 1H14 2H14 
CONECT      O13    1 S11 
CONECT      O12    1 S11 
CONECT      N10    2 C9   C5  
CONECT      C5     3 C6   N10  C4  
CONECT      C4     3 C5   C3   H4  
CONECT      C3     3 C2   C4   H3  
CONECT     1H14    1 N14 
CONECT     2H14    1 N14 
CONECT      H7     1 C7  
CONECT      HO1    1 O1  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
END
HET    ZEC             20
HETNAM     ZEC 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE
FORMUL      ZEC    C7 H6 N2 O3 S2

RESIDUE   ZED     40
CONECT      CZ1    3 CZ6  CZ2  HZ1 
CONECT      CZ2    3 CZ1  SZ1  CZ3 
CONECT      CZ3    3 CZ2  CZ4  HZ3 
CONECT      CZ4    3 CZ3  CZ5  HZ4 
CONECT      CZ5    3 CZ4  CZ6  HZ5 
CONECT      CZ6    3 CZ1  CZ5  HZ6 
CONECT      CZ7    4 CZ9  NZ1  CZ8  HZ7 
CONECT      CZ8    3 CZ7  OZ1  OZ2 
CONECT      CZ9    4 CZ7 CZ10 1HZ9 2HZ9 
CONECT     CZ10    4 CZ9 CZ11  SZ1 H100 
CONECT     CZ11    4CZ10  NZ1 1H11 2H11 
CONECT     CZ12    4CZ13 1H12 2H12 3H12 
CONECT     CZ13    4CZ12 CZ15 CZ14 H133 
CONECT     CZ14    3CZ13  OZ3  NZ1 
CONECT     CZ15    4CZ13  SZ2 1H15 2H15 
CONECT      OZ1    2 CZ8 HOZ1 
CONECT      OZ2    1 CZ8 
CONECT      OZ3    1CZ14 
CONECT      NZ1    3 CZ7 CZ11 CZ14 
CONECT      SZ1    2 CZ2 CZ10 
CONECT      SZ2    2CZ15 HSZ2 
CONECT      HZ1    1 CZ1 
CONECT      HZ3    1 CZ3 
CONECT      HZ4    1 CZ4 
CONECT      HZ5    1 CZ5 
CONECT      HZ6    1 CZ6 
CONECT      HZ7    1 CZ7 
CONECT     1HZ9    1 CZ9 
CONECT     2HZ9    1 CZ9 
CONECT     H100    1CZ10 
CONECT     1H11    1CZ11 
CONECT     2H11    1CZ11 
CONECT     1H12    1CZ12 
CONECT     2H12    1CZ12 
CONECT     3H12    1CZ12 
CONECT     H133    1CZ13 
CONECT     1H15    1CZ15 
CONECT     2H15    1CZ15 
xxCONECT     HOZ1    1 OZ1 
CONECT     HSZ2    1 SZ2 
END
HET    ZED             40
HETSYN     ZED ZOFENOPRILAT
HETNAM     ZED L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-
HETNAM   2 ZED (PHENYLTHIO)-, 4S
FORMUL      ZED    C15 H19 N1 O3 S2

RESIDUE   ZEM     76
CONECT     ZN      4 N A  N B  N C  N D 
CONECT      N A    3ZN    C1A  C4A 
CONECT      N B    3ZN    C1B  C4B 
CONECT      N C    3ZN    C1C  C4C 
CONECT      N D    3ZN    C4D  C1D 
CONECT      C1A    3 N A  CHA  C2A 
CONECT      CHA    3 C1A  C4D  HHA 
CONECT      C4D    3 N D  CHA  C3D 
CONECT      C1B    3 N B  CHB  C2B 
CONECT      CHB    3 C1B  OZ   C4A 
CONECT      OZ     2 CHB  HZ  
CONECT      C4A    3 N A  CHB  C3A 
CONECT      C1C    3 N C  CHC  C2C 
CONECT      CHC    3 C1C  C4B  HHC 
CONECT      C4B    3 N B  CHC  C3B 
CONECT      C1D    3 N D  CHD  C2D 
CONECT      CHD    3 C1D  C4C  HHD 
CONECT      C4C    3 N C  CHD  C3C 
CONECT      C2A    3 C1A  CAA  C3A 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      C3A    3 C4A  C2A  CMA 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
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 1HMB 2HMB 3HMB 
CONECT      C3B    3 C4B  C2B  CAB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      C2C    3 C1C  CMC  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      C3C    3 C4C  C2C  CAC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      C2D    3 C1D  CMD  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      C3D    3 C4D  C2D  CAD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
CONECT      CGD    3 CBD  O1D  O2D 
CONECT      O1D    1 CGD 
CONECT      O2D    2 CGD  H2D 
CONECT      HHA    1 CHA 
CONECT      HZ     1 OZ  
CONECT      HHC    1 CHC 
CONECT      HHD    1 CHD 
CONECT     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    ZEM             76
HETSYN     ZEM ZN(II)-(20-OXO-PROTOPORPHYRIN IX)
HETNAM     ZEM 20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)
FORMUL      ZEM    C34 H32 N4 O5 ZN1

RESIDUE   ZEN     61
CONECT      N1     2 C2   C6  
CONECT      C2     3 N1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C5     3 C6   C4   H5  
CONECT      C6     3 N1   C5   H6  
CONECT      C4     3 C3   C5   N7  
CONECT      N7     3 C4   C8   C12 
CONECT      C8     4 N7   C9  2H8  1H8  
CONECT      C9     4 C8   C10 2H9  1H9  
CONECT      C11    4 C12  C10 2H11 1H11 
CONECT      C12    4 N7   C11 2H12 1H12 
CONECT      C10    4 C9   C11  C13  H10 
CONECT      C13    3 C10  O23  N14 
CONECT      O23    1 C13 
CONECT      N14    3 C13  C15  C19 
CONECT      C15    4 N14  C16 2H15 1H15 
CONECT      C16    4 C15  N17 2H16 1H16 
CONECT      C18    4 C19  N17 2H18 1H18 
CONECT      C19    4 N14  C18 2H19 1H19 
CONECT      N17    3 C16  C18  S20 
CONECT      S20    4 N17  O21  O22  C24 
CONECT      O21    1 S20 
CONECT      O22    1 S20 
CONECT      C24    3 S20  C25  C33 
CONECT      C25    3 C24  C26  H25 
CONECT      C33    3 C24  C34  H33 
CONECT      C34    3 C33  C27  H34 
CONECT      C26    3 C25  C27  C31 
CONECT      C27    3 C34  C26  C28 
CONECT      C28    3 C27  C29  H28 
CONECT      C30    3 C31  C29  H30 
CONECT      C31    3 C26  C30  H31 
CONECT      C29    3 C28  C30 CL32 
CONECT     CL32    1 C29 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     2H8     1 C8  
CONECT     1H8     1 C8  
CONECT     2H9     1 C9  
CONECT     1H9     1 C9  
CONECT     2H11    1 C11 
CONECT     1H11    1 C11 
CONECT     2H12    1 C12 
CONECT     1H12    1 C12 
CONECT      H10    1 C10 
CONECT     2H15    1 C15 
CONECT     1H15    1 C15 
CONECT     2H16    1 C16 
CONECT     1H16    1 C16 
CONECT     2H18    1 C18 
CONECT     1H18    1 C18 
CONECT     2H19    1 C19 
CONECT     1H19    1 C19 
CONECT      H25    1 C25 
CONECT      H33    1 C33 
CONECT      H34    1 C34 
CONECT      H28    1 C28 
CONECT      H30    1 C30 
CONECT      H31    1 C31 
END
HET    ZEN             61
HETNAM     ZEN [4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]-
HETNAM   2 ZEN (3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)-
HETNAM   3 ZEN METHANONE
FORMUL      ZEN    C25 H27 N4 O3 CL1 S1

RESIDUE   ZES     37
CONECT      C1     3 C2   C6   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   C10 
CONECT      C4     3 C3   C5   N13 
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5  CL6  
CONECT      C10    3 C3   N11  O34 
CONECT      N11    3 C10  C12  C14 
CONECT      C12    3 N11  N13  O33 
CONECT      N13    3 C4   C12  C27 
CONECT      C14    4 N11  C15 1H14 2H14 
CONECT      C15    3 C14  C18  C22 
CONECT      C18    3 C15  C19  F35 
CONECT      C19    3 C18  C20  H19 
CONECT      C20    3 C19  C21 BR3  
CONECT      C21    3 C20  C22  H21 
CONECT      C22    3 C15  C21  H22 
CONECT     CL6     1 C6  
CONECT      C27    4 N13  C28 1H27 2H27 
CONECT      C28    3 C27  O31  O32 
CONECT      O31    1 C28 
CONECT      O32    2 C28  H32 
CONECT      O33    1 C12 
CONECT      O34    1 C10 
CONECT      F35    1 C18 
CONECT     BR3     1 C20 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H5     1 C5  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H19    1 C19 
CONECT      H21    1 C21 
CONECT      H22    1 C22 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
xxCONECT      H32    1 O32 
END
HET    ZES             37
HETNAM     ZES [3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-
HETNAM   2 ZES DIHYDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID
FORMUL      ZES    C17 H11 N2 O4 BR1 CL1 F1

RESIDUE   ZEX     98
CONECT      C6     3 C5   C7   C1  
CONECT      C17    4 C1  1H17 2H17 3H17 
CONECT      C4     4 C3  1H4  2H4   C5  
CONECT      C3     4 C4   O3   H3   C2  
CONECT      O3     2 C3   HO3 
CONECT      C2     4 C3   C1  1H2  2H2  
CONECT      C1     4 C6   C17  C2   C16 
CONECT      C5     3 C6   C4   C18 
CONECT      C18    4 C5  1H18 2H18 3H18 
CONECT      C16    4 C1  1H16 2H16 3H16 
CONECT      O23    2 C23  H1  
CONECT      C26    3 C27  C25  C21 
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C7   H8   C9  
CONECT      C9     3 C8   C10  C19 
CONECT      C19    4 C9  1H19 2H19 3H19 
CONECT      C10    3 C9   H10  C11 
CONECT      C11    3 C10  H11  C12 
CONECT      C12    3 C11  H12  C13 
CONECT      C13    3 C12  C14  C20 
CONECT      C20    4 C13 1H20 2H20 3H20 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  H15  C35 
CONECT      C35    3 C15  H35  C34 
CONECT      C34    3 C35  H34  C33 
CONECT      C33    3 C34  C32  C40 
CONECT      C40    4 C33 1H40 2H40 3H40 
CONECT      C32    3 C33  H32  C31 
CONECT      C31    3 C32  H31  C30 
CONECT      C30    3 C31  H30  C29 
CONECT      C29    3 C30  C28  C39 
CONECT      C39    4 C29 1H39 2H39 3H39 
CONECT      C28    3 C29  H28  C27 
CONECT      C27    3 C26  C28  H27 
CONECT      C21    4 C26  C22  C36  C37 
CONECT      C36    4 C21 1H36 2H36 3H36 
CONECT      C37    4 C21 1H37 2H37 3H37 
CONECT      C22    4 C21  C23 1H22 2H22 
CONECT      C23    4 O23  C22  C24  H23 
CONECT      C24    4 C23  C25  H24  C38 
CONECT      C25    3 C26  C24  H25 
CONECT      C38    4 C24 1H38 2H38 3H38 
CONECT      HO3    1 O3  
CONECT      H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     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      H35    1 C35 
CONECT      H34    1 C34 
CONECT      H32    1 C32 
CONECT      H31    1 C31 
CONECT      H30    1 C30 
CONECT      H28    1 C28 
CONECT      H27    1 C27 
CONECT      H25    1 C25 
CONECT      H24    1 C24 
CONECT     1H38    1 C38 
CONECT     2H38    1 C38 
CONECT     3H38    1 C38 
CONECT      H23    1 C23 
CONECT      H1     1 O23 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT     3H37    1 C37 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     1H40    1 C40 
CONECT     2H40    1 C40 
CONECT     3H40    1 C40 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
END
HET    ZEX             98
HETSYN     ZEX ZEAXANTHIN
HETNAM     ZEX (3S,5R,6S,3'S,5'R,6'S) BETA-CAROTENE-3,23-DIOL
FORMUL      ZEX    C40 H56 O2

RESIDUE   ZFB     42
CONECT      N1     3 HN1  C1   C9  
CONECT      C1     3 N1   O1   O2  
CONECT      O1     1 C1  
CONECT      O2     2 C1   C2  
CONECT      C2     4 O2  1H2  2H2   C3  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     3 C3   H4   C5  
CONECT      C5     3 C4   H5   C6  
CONECT      C6     3 C5   H6   C7  
CONECT      C7     3 C6   H7   C8  
CONECT      C8     3 C3   C7   H8  
CONECT      C9     4 N1   H9   C10  C12 
CONECT      C10    3 C9   O3   C11 
CONECT      O3     1 C10 
CONECT      C11    4 C10 1H11 2H11  N2  
CONECT      N2     2 C11  N3  
CONECT      N3     1 N2  
CONECT      C12    4 C9  1H12 2H12  C13 
CONECT      C13    3 C12  C14  C18 
CONECT      C14    3 C13  H14  C15 
CONECT      C15    3 C14  H15  C16 
CONECT      C16    3 C15  H16  C17 
CONECT      C17    3 C16  H17  C18 
CONECT      C18    3 C13  C17  H18 
CONECT      HN1    1 N1  
CONECT     1H2     1 C2  
CONECT     2H2     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     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H14    1 C14 
CONECT      H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
END
HET    ZFB             42
HETNAM     ZFB (3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-
HETNAM   2 ZFB PHENYLBUTANE-1-DIAZONIUM
FORMUL      ZFB    C18 H18 N3 O3

RESIDUE   ZH3      7
CONECT     ZN      3 OH1  OH2  OH3 
CONECT      OH1    2ZN    HH1 
CONECT      OH2    2ZN    HH2 
CONECT      OH3    2ZN    HH3 
CONECT      HH1    1 OH1 
CONECT      HH2    1 OH2 
CONECT      HH3    1 OH3 
END
HET    ZH3              7
HETNAM     ZH3 ZINC TRIHYDROXIDE
FORMUL      ZH3    H3 O3 ZN1 1-

RESIDUE   ZID     82
CONECT     AP      4AO1  AO2  AO5*  O3  
CONECT     AO1     1AP   
CONECT     AO2     2AP   2HOA 
CONECT     AO5*    2AP   AC5* 
CONECT     AC5*    4AO5* AC4* AH51 AH52 
CONECT     AC4*    4AC5* AO4* AC3* AH4* 
CONECT     AO4*    2AC4* AC1* 
CONECT     AC3*    4AC4* AO3* AC2* AH3* 
CONECT     AO3*    2AC3* AHO3 
CONECT     AC2*    4AC3* AO2* AC1* AH2* 
CONECT     AO2*    2AC2* AHO2 
CONECT     AC1*    4AO4* AC2* AN9  AH1* 
CONECT     AN9     3AC1* AC8  AC4  
CONECT     AC8     3AN9  AN7  AH8  
CONECT     AN7     2AC8  AC5  
CONECT     AC5     3AN7  AC6  AC4  
CONECT     AC6     3AC5  AN6  AN1  
CONECT     AN6     3AC6  AH61 AH62 
CONECT     AN1     2AC6  AC2  
CONECT     AC2     3AN1  AN3  AH2  
CONECT     AN3     2AC2  AC4  
CONECT     AC4     3AN9  AC5  AN3  
CONECT      O3     2AP   NP   
CONECT     NP      4 O3  NO1  NO2  NO5* 
CONECT     NO1     1NP   
CONECT     NO2     1NP   
CONECT     NO5*    2NP   NC5* 
CONECT     NC5*    4NO5* NC4* NH51 NH52 
CONECT     NC4*    4NC5* NO4* NC3* NH4* 
CONECT     NO4*    2NC4* NC1* 
CONECT     NC3*    4NC4* NO3* NC2* NH3* 
CONECT     NO3*    2NC3* NHO3 
CONECT     NC2*    4NC3* NO2* NC1* NH2* 
CONECT     NO2*    2NC2* NHO2 
CONECT     NC1*    4NO4* NC2* NN1  NH1* 
CONECT     NN1     3NC1* NC2  NC6  
CONECT     NC2     3NN1  NC3  NH2  
CONECT     NC3     3NC2  NC7  NC4  
CONECT     NC7     3NC3  NO7  NN7  
CONECT     NO7     1NC7  
CONECT     NN7     3NC7  NH71 NH72 
CONECT     NC4     3NC3  NC5  ZC7  
CONECT     NC5     3NC4  NC6  NH5  
CONECT     NC6     3NN1  NC5  NH6  
CONECT     ZC7     3NC4  ZO7  ZC4  
CONECT     ZO7     1ZC7  
CONECT     ZN1     2ZC2  ZC6  
CONECT     ZC2     3ZN1  ZC3  ZH2  
CONECT     ZC3     3ZC2  ZC4  ZH3  
CONECT     ZC4     3ZC7  ZC3  ZC5  
CONECT     ZC5     3ZC4  ZC6  ZH5  
CONECT     ZC6     3ZN1  ZC5  ZH6  
xxCONECT     2HOA    1AO2  
CONECT     AH51    1AC5* 
CONECT     AH52    1AC5* 
CONECT     AH4*    1AC4* 
CONECT     AH3*    1AC3* 
CONECT     AHO3    1AO3* 
CONECT     AH2*    1AC2* 
CONECT     AHO2    1AO2* 
CONECT     AH1*    1AC1* 
CONECT     AH8     1AC8  
CONECT     AH61    1AN6  
CONECT     AH62    1AN6  
CONECT     AH2     1AC2  
CONECT     NH51    1NC5* 
CONECT     NH52    1NC5* 
CONECT     NH4*    1NC4* 
CONECT     NH3*    1NC3* 
CONECT     NHO3    1NO3* 
CONECT     NH2*    1NC2* 
CONECT     NHO2    1NO2* 
CONECT     NH1*    1NC1* 
CONECT     NH2     1NC2  
CONECT     NH71    1NN7  
CONECT     NH72    1NN7  
CONECT     NH5     1NC5  
CONECT     NH6     1NC6  
CONECT     ZH2     1ZC2  
CONECT     ZH3     1ZC3  
CONECT     ZH5     1ZC5  
CONECT     ZH6     1ZC6  
END
HET    ZID             82
HETNAM     ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
FORMUL      ZID    C27 H30 N8 O15 P2

RESIDUE   ZIO    110
CONECT      C10    4 C11  C9   C34  H10 
CONECT      C11    4 C10  C12  O12  H11 
CONECT      C12    4 C11  C13  C35  H12 
CONECT      C13    4 C12  O2   C36  H13 
CONECT      O2     3 C13  C1   H2  
CONECT      C2     4 C3   C1   C30  HB  
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  H6  
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C8     4 C7   C9   C33  O10 
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 1H34 2H34 3H34 
CONECT      C33    4 C8   O10 1H33 2H33 
CONECT      C35    4 C12 1H35 2H35 3H35 
CONECT      O12    2 C11  HA  
CONECT      C36    4 C13 1H36 2H36 3H36 
CONECT      C30    4 C2  1H30 2H30 3H30 
CONECT      C32    4 C6  1H32 2H32 3H32 
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 1H25 2H25 
CONECT      C26    4 C25  O9   C27  H26 
CONECT      O9     2 C22  C26 
CONECT      N1     3 C24  C28  C29 
CONECT      C27    4 C26 1H27 2H27 3H27 
CONECT      O8     2 C23  H8  
CONECT      C28    4 N1  1H28 2H28 3H28 
CONECT      C14    4 O3   C15  O4   H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17  O5   H16 
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  HC  
CONECT      O10    2 C8   C33 
CONECT      C20    4 O5  1H20 2H20 3H20 
CONECT      C29    4 N1  1H29 2H29 3H29 
CONECT      C21    4 C18 1H21 2H21 3H21 
CONECT      C31    4 C4  1H31 2H31 3H31 
CONECT      H10    1 C10 
CONECT      H11    1 C11 
CONECT     1H34    1 C34 
CONECT     2H34    1 C34 
CONECT     3H34    1 C34 
CONECT      H12    1 C12 
CONECT      HA     1 O12 
CONECT      H13    1 C13 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT      H2     1 O2  
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT      HB     1 C2  
CONECT      H3     1 C3  
CONECT     1H30    1 C30 
CONECT     2H30    1 C30 
CONECT     3H30    1 C30 
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H31    1 C31 
CONECT     2H31    1 C31 
CONECT     3H31    1 C31 
CONECT      H6     1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT     1H32    1 C32 
CONECT     2H32    1 C32 
CONECT     3H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H14    1 C14 
CONECT      H22    1 C22 
CONECT      H23    1 C23 
CONECT      H24    1 C24 
CONECT      H8     1 O8  
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT      H26    1 C26 
CONECT     1H27    1 C27 
CONECT     2H27    1 C27 
CONECT     3H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H29    1 C29 
CONECT     2H29    1 C29 
CONECT     3H29    1 C29 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H16    1 C16 
CONECT      H17    1 C17 
CONECT      H18    1 C18 
CONECT      HC     1 O6  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
END
HET    ZIO            110
HETSYN     ZIO OLEANDOMYCIN
HETNAM     ZIO (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,
HETNAM   2 ZIO 11,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-
HETNAM   3 ZIO (DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-
HETNAM   4 ZIO DIOXASPIRO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-
HETNAM   5 ZIO ALPHA-L-ARABINO-HEXOPYRANOSIDE
FORMUL      ZIO    C35 H62 N1 O12

RESIDUE   ZIP     28
CONECT      C14    4 C13 1H14 2H14 3H14 
CONECT      C13    3 C14  C15  C12 
CONECT      C15    4 C13 1H15 2H15 3H15 
CONECT      C12    3 C13  C11  H12 
CONECT      C11    4 C12  N10 1H11 2H11 
CONECT      N10    3 C11  C6   H10 
CONECT      C6     3 N10  C5   N1  
CONECT      C5     3 C6   N9   C4  
CONECT      N9     2 C5   C8  
CONECT      C4     3 C5   N7   N3  
CONECT      N7     3 C4   C8   H7  
CONECT      C8     3 N9   N7   H8  
CONECT      N3     2 C4   C2  
CONECT      C2     3 N3   N1   H2  
CONECT      N1     2 C6   C2  
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     3H15    1 C15 
CONECT      H12    1 C12 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT      H10    1 N10 
CONECT      H8     1 C8  
CONECT      H7     1 N7  
CONECT      H2     1 C2  
END
HET    ZIP             28
HETSYN     ZIP ISOPENTENYLADENINE
HETNAM     ZIP N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE
FORMUL      ZIP    C10 H13 N5

RESIDUE   ZIT    124
CONECT      C1     3 C2   O1   O14 
CONECT      C2     4 C1   C3   C17  H2  
CONECT      C3     4 C2   C4   O1B  H3  
CONECT      C4     4 C3   C5   C18  H4  
CONECT      C5     4 C4   C6   O1A  H5  
CONECT      C6     4 C5   C7   C19  O6  
CONECT      C7     4 C6   C8  1H7  2H7  
CONECT      C8     4 C7   C9   C20  H8  
CONECT      C9     4 C8   N10 1H9  2H9  
CONECT      N10    3 C9   C11  C21 
CONECT      C11    4 N10  C12  C22  H11 
CONECT      C12    4 C11  C13  O12  H12 
CONECT      C13    4 C12  C14  C23  O13 
CONECT      C14    4 C13  C15  O14  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C17    4 C2  1H17 2H17 3H17 
CONECT      C18    4 C4  1H18 2H18 3H18 
CONECT      C19    4 C6  1H19 2H19 3H19 
CONECT      C20    4 C8  1H20 2H20 3H20 
CONECT      C21    4 N10 1H21 2H21 3H21 
CONECT      C22    4 C11 1H22 2H22 3H22 
CONECT      C23    4 C13 1H23 2H23 3H23 
CONECT      O1     1 C1  
CONECT      O6     2 C6   HO6 
CONECT      O12    2 C12 HO12 
CONECT      O13    2 C13 HO13 
CONECT      O14    2 C1   C14 
CONECT      C1A    4 C2A  O1A  O5A 1H1A 
CONECT      C2A    4 C1A  C3A  O2A 1H2A 
CONECT      C3A    4 C2A  C4A  N3A 1H3A 
CONECT      C4A    4 C3A  C5A 1H4A 2H4A 
CONECT      C5A    4 C4A  C6A  O5A 1H5A 
CONECT      C6A    4 C5A 1C6A 2C6A 3C6A 
CONECT      C7A    4 N3A 1H7A 2H7A 3H7A 
CONECT      C8A    4 N3A 1H8A 2H8A 3H8A 
CONECT      O1A    2 C5   C1A 
CONECT      O2A    2 C2A HO2A 
CONECT      N3A    3 C3A  C7A  C8A 
CONECT      O5A    2 C1A  C5A 
CONECT      C1B    4 C2B  O1B  O5B 1H1B 
CONECT      C2B    4 C1B  C3B 1H2B 2H2B 
CONECT      C3B    4 C2B  C4B  C7B  O3B 
CONECT      C4B    4 C3B  C5B  O4B 1H4B 
CONECT      C5B    4 C4B  C6B  O5B 1H5B 
CONECT      C6B    4 C5B 1C6B 2C6B 3C6B 
CONECT      C7B    4 C3B 1H7B 2H7B 3H7B 
CONECT      C8B    4 O3B 1H8B 2H8B 3H8B 
CONECT      O1B    2 C3   C1B 
CONECT      O3B    2 C3B  C8B 
CONECT      O4B    2 C4B HO4B 
CONECT      O5B    2 C1B  C5B 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H11    1 C11 
CONECT      H12    1 C12 
CONECT      H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT     1H20    1 C20 
CONECT     2H20    1 C20 
CONECT     3H20    1 C20 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT     3H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     3H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      HO6    1 O6  
CONECT     HO12    1 O12 
CONECT     HO13    1 O13 
CONECT     1H1A    1 C1A 
CONECT     1H2A    1 C2A 
CONECT     1H3A    1 C3A 
CONECT     1H4A    1 C4A 
CONECT     2H4A    1 C4A 
CONECT     1H5A    1 C5A 
CONECT     1C6A    1 C6A 
CONECT     2C6A    1 C6A 
CONECT     3C6A    1 C6A 
CONECT     1H7A    1 C7A 
CONECT     2H7A    1 C7A 
CONECT     3H7A    1 C7A 
CONECT     1H8A    1 C8A 
CONECT     2H8A    1 C8A 
CONECT     3H8A    1 C8A 
CONECT     HO2A    1 O2A 
CONECT     1H1B    1 C1B 
CONECT     1H2B    1 C2B 
CONECT     2H2B    1 C2B 
CONECT     1H4B    1 C4B 
CONECT     1H5B    1 C5B 
CONECT     1C6B    1 C6B 
CONECT     2C6B    1 C6B 
CONECT     3C6B    1 C6B 
CONECT     1H7B    1 C7B 
CONECT     2H7B    1 C7B 
CONECT     3H7B    1 C7B 
CONECT     1H8B    1 C8B 
CONECT     2H8B    1 C8B 
CONECT     3H8B    1 C8B 
CONECT     HO4B    1 O4B 
END
HET    ZIT            124
HETNAM     ZIT AZITHROMYCIN
FORMUL      ZIT    C38 H72 N2 O12

RESIDUE   ZK5     56
CONECT      C2     4 C1   C3  1H2C 2H2C 
CONECT      C3     3 C2   C4   O1  
CONECT      C4     3 C3   C5   H4  
CONECT      C5     3 C4   C10  C6  
CONECT      C6     4 C5   C7  1H6C 2H6C 
CONECT      C7     4 C6   C8  1H7C 2H7C 
CONECT      C1     4 C2   C10 1H1C 2H1C 
CONECT      C8     4 C7   C14  C9   H8  
CONECT      C9     4 C8   C10  C11  F9  
CONECT      C10    4 C5   C1   C9   C19 
CONECT      C11    4 C9   C12  O2   H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  C14  C17  C18 
CONECT      C14    4 C8   C13  C15  H14 
CONECT      C15    4 C14  C16 1H15 2H15 
CONECT      C16    4 C15  C17 1H16 2H16 
CONECT      C17    4 C13  C16  C20  O3  
CONECT      C18    4 C13 1H18 2H18 3H18 
CONECT      C19    4 C10 1H19 2H19 3H19 
CONECT      C20    3 C17  C21  O4  
CONECT      C21    4 C20  O5  1H21 2H21 
CONECT      F9     1 C9  
CONECT      O1     1 C3  
CONECT      O2     2 C11  H2  
CONECT      O3     2 C17  H3  
CONECT      O4     1 C20 
CONECT      O5     2 C21  H5  
CONECT     1H1C    1 C1  
CONECT     2H1C    1 C1  
CONECT     1H2C    1 C2  
CONECT     2H2C    1 C2  
CONECT     1H19    1 C19 
CONECT     2H19    1 C19 
CONECT     3H19    1 C19 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT      H2     1 O2  
CONECT      H14    1 C14 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     3H18    1 C18 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT      H8     1 C8  
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT      H3     1 O3  
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H5     1 O5  
CONECT      H4     1 C4  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
END
HET    ZK5             56
HETNAM     ZK5 9ALPHA-FLUOROCORTISOL
FORMUL      ZK5    C21 H29 O5 F1

RESIDUE   ZK9     48
CONECT      C1     3 C2   C6   H29 
CONECT      C2     3 C1   C3   C23 
CONECT      C3     3 C2   C4   H30 
CONECT      C4     3 C3   C5   O7  
CONECT      C5     3 C4   C6   H31 
CONECT      C6     3 C1   C5   H32 
CONECT      O7     2 C4   C8  
CONECT      C8     3 O7   N9   C11 
CONECT      N9     2 C8   C10 
CONECT      C10    3 N9   C13  O14 
CONECT      C11    3 C8   C12  F26 
CONECT      C12    3 C11  C13  C27 
CONECT      C13    3 C10  C12  F28 
CONECT      O14    2 C10  C15 
CONECT      C15    3 O14  C16  C20 
CONECT      C16    3 C15  C17  H33 
CONECT      C17    3 C16  C18  H34 
CONECT      C18    3 C17  C19  H35 
CONECT      C19    3 C18  C20  C21 
CONECT      C20    3 C15  C19  H36 
CONECT      C21    4 C19  N22  H37  H38 
CONECT      N22    4 C21  H39  H45  H46 
CONECT      C23    3 C2   N24  N25 
CONECT      N24    3 C23  H40  H48 
CONECT      N25    3 C23  H41  H47 
CONECT      F26    1 C11 
CONECT      C27    4 C12  H42  H43  H44 
CONECT      F28    1 C13 
CONECT      H29    1 C1  
CONECT      H30    1 C3  
CONECT      H31    1 C5  
CONECT      H32    1 C6  
CONECT      H33    1 C16 
CONECT      H34    1 C17 
CONECT      H35    1 C18 
CONECT      H36    1 C20 
CONECT      H37    1 C21 
CONECT      H38    1 C21 
CONECT      H39    1 N22 
CONECT      H40    1 N24 
CONECT      H41    1 N25 
CONECT      H42    1 C27 
CONECT      H43    1 C27 
CONECT      H44    1 C27 
CONECT      H45    1 N22 
CONECT      H46    1 N22 
CONECT      H47    1 N25 
CONECT      H48    1 N24 
END
HET    ZK9             48
HETSYN     ZK9 ZK-806299
HETNAM     ZK9 [3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-
HETNAM   2 ZK9 DIFLUORO-4-METHYL-PYRIDINE
FORMUL      ZK9    C20 H20 N4 O2 F2 2+

RESIDUE   ZMR     43
CONECT      C1     3 O1A  O1B  C2  
CONECT      O1A    2 C1   HO1 
CONECT      O1B    1 C1  
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 1H11 2H11 3H11 
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  1H9  2H9  
CONECT      O9     2 C9   HO9 
CONECT      NE     2 C4   CZ  
CONECT      CZ     3 NE   NH1  NH2 
CONECT      NH1    3 CZ  1HN1 2HN1 
CONECT      NH2    3 CZ  1HN2 2HN2 
CONECT      HO1    1 O1A 
CONECT      H3     1 C3  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      HN5    1 N5  
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     3H11    1 C11 
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      HO7    1 O7  
CONECT      H8     1 C8  
CONECT      HO8    1 O8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      HO9    1 O9  
CONECT     1HN1    1 NH1 
CONECT     2HN1    1 NH1 
CONECT     1HN2    1 NH2 
CONECT     2HN2    1 NH2 
END
HET    ZMR             43
HETSYN     ZMR MODIFIED SIALIC ACID
HETNAM     ZMR ZANAMIVIR
FORMUL      ZMR    C12 H20 N4 O7

RESIDUE   ZN       1
CONECT     ZN      0
END
HET    ZN               1
HETNAM     ZN  ZINC ION
FORMUL      ZN     ZN1 2+

RESIDUE   ZN2      1
CONECT     ZN      0
END
HET    ZN2              1
HETNAM     ZN2 ZINC ION ON 3-FOLD CRYSTAL AXIS
FORMUL      ZN2    ZN1 2+

RESIDUE   ZN3      4
CONECT     ZN      1 O1  
CONECT      O1     3ZN   1HO1 2HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
END
HET    ZN3              4
HETNAM     ZN3 ZINC ION, 1 WATER COORDINATED
FORMUL      ZN3    H2 O1 ZN1 2+

RESIDUE   ZNH     75
CONECT     ZN      4 N A  N B  N C  N D 
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      N A    3ZN    C1A  C4A 
CONECT      C1A    3 CHA  N A  C2A 
CONECT      C2A    3 C1A  C3A  CAA 
CONECT      C3A    3 C2A  C4A  CMA 
CONECT      C4A    3 CHB  N A  C3A 
CONECT      CMA    4 C3A 1HMA 2HMA 3HMA 
CONECT      CAA    4 C2A  CBA 1HAA 2HAA 
CONECT      CBA    4 CAA  CGA 1HBA 2HBA 
CONECT      CGA    3 CBA  O1A  O2A 
CONECT      O1A    1 CGA 
CONECT      O2A    2 CGA  H2A 
CONECT      N B    3ZN    C1B  C4B 
CONECT      C1B    3 CHB  N B  C2B 
CONECT      C2B    3 C1B  C3B  CMB 
CONECT      C3B    3 C2B  C4B  CAB 
CONECT      C4B    3 CHC  N B  C3B 
CONECT      CMB    4 C2B 1HMB 2HMB 3HMB 
CONECT      CAB    3 C3B  CBB  HAB 
CONECT      CBB    3 CAB 1HBB 2HBB 
CONECT      N C    3ZN    C1C  C4C 
CONECT      C1C    3 CHC  N C  C2C 
CONECT      C2C    3 C1C  C3C  CMC 
CONECT      C3C    3 C2C  C4C  CAC 
CONECT      C4C    3 CHD  N C  C3C 
CONECT      CMC    4 C2C 1HMC 2HMC 3HMC 
CONECT      CAC    3 C3C  CBC  HAC 
CONECT      CBC    3 CAC 1HBC 2HBC 
CONECT      N D    3ZN    C1D  C4D 
CONECT      C1D    3 CHD  N D  C2D 
CONECT      C2D    3 C1D  C3D  CMD 
CONECT      C3D    3 C2D  C4D  CAD 
CONECT      C4D    3 CHA  N D  C3D 
CONECT      CMD    4 C2D 1HMD 2HMD 3HMD 
CONECT      CAD    4 C3D  CBD 1HAD 2HAD 
CONECT      CBD    4 CAD  CGD 1HBD 2HBD 
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     1HMA    1 CMA 
CONECT     2HMA    1 CMA 
CONECT     3HMA    1 CMA 
CONECT     1HAA    1 CAA 
CONECT     2HAA    1 CAA 
CONECT     1HBA    1 CBA 
CONECT     2HBA    1 CBA 
xxCONECT      H2A    1 O2A 
CONECT     1HMB    1 CMB 
CONECT     2HMB    1 CMB 
CONECT     3HMB    1 CMB 
CONECT      HAB    1 CAB 
CONECT     1HBB    1 CBB 
CONECT     2HBB    1 CBB 
CONECT     1HMC    1 CMC 
CONECT     2HMC    1 CMC 
CONECT     3HMC    1 CMC 
CONECT      HAC    1 CAC 
CONECT     1HBC    1 CBC 
CONECT     2HBC    1 CBC 
CONECT     1HMD    1 CMD 
CONECT     2HMD    1 CMD 
CONECT     3HMD    1 CMD 
CONECT     1HAD    1 CAD 
CONECT     2HAD    1 CAD 
CONECT     1HBD    1 CBD 
CONECT     2HBD    1 CBD 
xxCONECT      H2D    1 O2D 
END
HET    ZNH             75
HETNAM     ZNH PROTOPORPHYRIN IX CONTAINING ZN
FORMUL      ZNH    C34 H32 N4 O4 ZN1

RESIDUE   ZNO      7
CONECT     ZN      2 O1   O2  
CONECT      O1     3ZN   1HO1 2HO1 
CONECT      O2     3ZN   3HO1 4HO1 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     3HO1    1 O2  
CONECT     4HO1    1 O2  
END
HET    ZNO              7
HETNAM     ZNO ZINC ION, 2 WATERS COORDINATED
FORMUL      ZNO    H4 O2 ZN1 2+

RESIDUE   ZO3     10
CONECT     ZN      3 O1   O2   O3  
CONECT      O1     3ZN   1HO1 2HO1 
CONECT      O2     3ZN   1HO2 2HO2 
CONECT      O3     3ZN   1HO3 2HO3 
CONECT     1HO1    1 O1  
CONECT     2HO1    1 O1  
CONECT     1HO2    1 O2  
CONECT     2HO2    1 O2  
CONECT     1HO3    1 O3  
CONECT     2HO3    1 O3  
END
HET    ZO3             10
HETNAM     ZO3 ZINC ION, 3 WATERS COORDINATED
FORMUL      ZO3    H6 O3 ZN1 2+

RESIDUE   ZOL     26
CONECT      O17    2 P14  H17 
CONECT      P14    4 O17  C8   O16  O15 
CONECT      O16    2 P14  H1  
CONECT      O15    1 P14 
CONECT      C8     4 P14  O13  C7   P9  
CONECT      P9     4 C8   O10  O11  O12 
CONECT      O10    2 P9   H10 
CONECT      O11    2 P9   H11 
CONECT      O12    1 P9  
CONECT      O13    2 C8   H13 
CONECT      C7     4 C8   N15 1H7  2H7  
CONECT      N15    3 C7   C19  C16 
CONECT      C16    3 N15  N17  H16 
CONECT      N17    2 C16  C18 
CONECT      C18    3 N17  C19  H18 
CONECT      C19    3 N15  C18  H19 
CONECT      H13    1 O13 
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT      H19    1 C19 
CONECT      H18    1 C18 
CONECT      H16    1 C16 
xxCONECT      H17    1 O17 
xxCONECT      H1     1 O16 
xxCONECT      H10    1 O10 
xxCONECT      H11    1 O11 
END
HET    ZOL             26
HETSYN     ZOL (1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID
HETNAM     ZOL ZOLEDRONIC ACID
FORMUL      ZOL    C5 H10 N2 O7 P2

RESIDUE   ZPG     73
CONECT      O29    2 C27 HO29 
CONECT      C27    4 O29  C28  C24  H27 
CONECT      C28    4 C27 1H28 2H28 3H28 
CONECT      C24    4 C27  O23 1H24 2H24 
CONECT      O23    2 C24  C22 
CONECT      C22    4 O23  C21  C26  H22 
CONECT      C26    4 C22 1H26 2H26 3H26 
CONECT      C21    4 C22  O20 1H21 2H21 
CONECT      O20    2 C21  C20 
CONECT      C20    4 O20  C18  C25  H20 
CONECT      C25    4 C20 1H25 2H25 3H25 
CONECT      C18    4 C20  O17 1H18 2H18 
CONECT      O17    2 C18  C15 
CONECT      C15    4 O17  C16  C14  H15 
CONECT      C16    4 C15 1H16 2H16 3H16 
CONECT      C14    4 C15  O13 1H14 2H14 
CONECT      O13    2 C14  C11 
CONECT      C11    4 O13  C10  C12  H11 
CONECT      C12    4 C11 1H12 2H12 3H12 
CONECT      C10    4 C11  O9  1H10 2H10 
CONECT      O9     2 C10  C7  
CONECT      C7     4 O9   C6   C8   H7  
CONECT      C8     4 C7  1H8  2H8  3H8  
CONECT      C6     4 C7   O5  1H6  2H6  
CONECT      O5     2 C6   C4  
CONECT      C4     4 O5   C2  1H4  2H4  
CONECT      C2     4 C4   C3   O1   H2  
CONECT      C3     4 C2  1H3  2H3  3H3  
CONECT      O1     2 C2   HO1 
CONECT     HO29    1 O29 
CONECT      H27    1 C27 
CONECT     1H28    1 C28 
CONECT     2H28    1 C28 
CONECT     3H28    1 C28 
CONECT     1H24    1 C24 
CONECT     2H24    1 C24 
CONECT      H22    1 C22 
CONECT     1H26    1 C26 
CONECT     2H26    1 C26 
CONECT     3H26    1 C26 
CONECT     1H21    1 C21 
CONECT     2H21    1 C21 
CONECT      H20    1 C20 
CONECT     1H25    1 C25 
CONECT     2H25    1 C25 
CONECT     3H25    1 C25 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT      H15    1 C15 
CONECT     1H16    1 C16 
CONECT     2H16    1 C16 
CONECT     3H16    1 C16 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT      H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     3H12    1 C12 
CONECT     1H10    1 C10 
CONECT     2H10    1 C10 
CONECT      H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     3H8     1 C8  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT      H2     1 C2  
CONECT     1H3     1 C3  
CONECT     2H3     1 C3  
CONECT     3H3     1 C3  
CONECT      HO1    1 O1  
END
HET    ZPG             73
HETNAM     ZPG (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-PENTAMETHYL-4,
HETNAM   2 ZPG 7,10,13,16,19-HEXAOXADOCOSANE-2,21-DIOL
FORMUL      ZPG    C21 H44 O8

RESIDUE   ZPQ     99
CONECT      C11    3 C13  C12  H11 
CONECT      C12    3 C11  N11  C14 
CONECT      N11    2 C12  N12 
CONECT      N12    3 N11  C15  C13 
CONECT      C13    3 C11  N12  C17 
CONECT      C14    4 C12 1H14 2H14 3H14 
CONECT      C15    4 N12  O11 1H15 2H15 
CONECT      O11    2 C15  C16 
CONECT      C16    3 O11  N2   O12 
CONECT      C17    4 C13 1H17 2H17 3H17 
CONECT      O12    1 C16 
CONECT      N2     3 C16  C21  HN2 
CONECT      C21    4 N2   C22  C25  H21 
CONECT      C22    4 C21  S2  1H22 2H22 
CONECT      S2     4 C22  O22  C23  O23 
CONECT      O22    1 S2  
CONECT      O23    1 S2  
CONECT      C23    4 S2  1H23 2H23 3H23 
CONECT      C25    3 C21  O2   N3  
CONECT      O2     1 C25 
CONECT      N3     3 C25  C31  HN3 
CONECT      C31    4 N3   C32  C33  H31 
CONECT      C32    4 C31  C37  O31  H32 
CONECT      C33    4 C31  C34 1H33 2H33 
CONECT      C34    4 C33  C35  C36  H34 
CONECT      C35    4 C34 1H35 2H35 3H35 
CONECT      C36    4 C34 1H36 2H36 3H36 
CONECT      C37    4 C32  C38 1H37 2H37 
CONECT      C38    4 C37  C30  C39  H38 
CONECT      C39    4 C38 1H39 2H39 3H39 
CONECT      C30    3 C38  O32  N4  
CONECT      O31    2 C32 HO31 
CONECT      O32    1 C30 
CONECT      N4     3 C30  C41  HN4 
CONECT      C41    4 N4   C45  C42  H41 
CONECT      C42    4 C41  C43  C44  H42 
CONECT      C43    4 C42 1H43 2H43 3H43 
CONECT      C44    4 C42 1H44 2H44 3H44 
CONECT      C45    3 C41  N5   O4  
CONECT      O4     1 C45 
CONECT      N5     3 C45  C51  HN5 
CONECT      C51    4 N5   C52 1H51 2H51 
CONECT      C52    4 C51  C54  C53  H52 
CONECT      C53    4 C52 1H53 2H53 3H53 
CONECT      C54    4 C52 1H54 2H54 3H54 
CONECT      H11    1 C11 
CONECT     1H14    1 C14 
CONECT     2H14    1 C14 
CONECT     3H14    1 C14 
CONECT     1H15    1 C15 
CONECT     2H15    1 C15 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
CONECT     3H17    1 C17 
CONECT      HN2    1 N2  
CONECT      H21    1 C21 
CONECT     1H22    1 C22 
CONECT     2H22    1 C22 
CONECT     1H23    1 C23 
CONECT     2H23    1 C23 
CONECT     3H23    1 C23 
CONECT      HN3    1 N3  
CONECT      H31    1 C31 
CONECT      H32    1 C32 
CONECT     1H33    1 C33 
CONECT     2H33    1 C33 
CONECT      H34    1 C34 
CONECT     1H35    1 C35 
CONECT     2H35    1 C35 
CONECT     3H35    1 C35 
CONECT     1H36    1 C36 
CONECT     2H36    1 C36 
CONECT     3H36    1 C36 
CONECT     1H37    1 C37 
CONECT     2H37    1 C37 
CONECT      H38    1 C38 
CONECT     1H39    1 C39 
CONECT     2H39    1 C39 
CONECT     3H39    1 C39 
CONECT     HO31    1 O31 
CONECT      HN4    1 N4  
CONECT      H41    1 C41 
CONECT      H42    1 C42 
CONECT     1H43    1 C43 
CONECT     2H43    1 C43 
CONECT     3H43    1 C43 
CONECT     1H44    1 C44 
CONECT     2H44    1 C44 
CONECT     3H44    1 C44 
CONECT      HN5    1 N5  
CONECT     1H51    1 C51 
CONECT     2H51    1 C51 
CONECT      H52    1 C52 
CONECT     1H53    1 C53 
CONECT     2H53    1 C53 
CONECT     3H53    1 C53 
CONECT     1H54    1 C54 
CONECT     2H54    1 C54 
CONECT     3H54    1 C54 
END
HET    ZPQ             99
HETNAM     ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-
HETNAM   2 ZPQ YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]
HETNAM   3 ZPQ AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-
HETNAM   4 ZPQ VALINAMIDE
FORMUL      ZPQ    C30 H54 N6 O8 S1

RESIDUE   ZPR     46
CONECT      C1     3 O2   C3  1H1  
CONECT      O2     1 C1  
CONECT      C3     4 C1   C4   N7  1H3  
CONECT      C4     4 C3   C5  1H4  2H4  
CONECT      C5     4 C4   C6  1H5  2H5  
CONECT      C6     4 C5   N7  1H6  2H6  
CONECT      N7     3 C3   C6   C8  
CONECT      C8     3 N7   O9   C10 
CONECT      O9     1 C8  
CONECT      C10    4 C8   C11  N14 1H10 
CONECT      C11    4 C10  C12 1H11 2H11 
CONECT      C12    4 C11  C13 1H12 2H12 
CONECT      C13    4 C12  N14 1H13 2H13 
CONECT      N14    3 C10  C13  C15 
CONECT      C15    3 N14  O16  O17 
CONECT      O16    1 C15 
CONECT      O17    2 C15  C18 
CONECT      C18    4 O17  C19 1H18 2H18 
CONECT      C19    3 C18  C20  C24 
CONECT      C20    3 C19  C21 1H20 
CONECT      C21    3 C20  C22 1H21 
CONECT      C22    3 C21  C23 1H22 
CONECT      C23    3 C22  C24 1H23 
CONECT      C24    3 C19  C23 1H24 
CONECT     1H1     1 C1  
CONECT     1H3     1 C3  
CONECT     1H4     1 C4  
CONECT     2H4     1 C4  
CONECT     1H5     1 C5  
CONECT     2H5     1 C5  
CONECT     1H6     1 C6  
CONECT     2H6     1 C6  
CONECT     1H10    1 C10 
CONECT     1H11    1 C11 
CONECT     2H11    1 C11 
CONECT     1H12    1 C12 
CONECT     2H12    1 C12 
CONECT     1H13    1 C13 
CONECT     2H13    1 C13 
CONECT     1H18    1 C18 
CONECT     2H18    1 C18 
CONECT     1H20    1 C20 
CONECT     1H21    1 C21 
CONECT     1H22    1 C22 
CONECT     1H23    1 C23 
CONECT     1H24    1 C24 
END
HET    ZPR             46
HETSYN     ZPR Z-PRO-PROLINAL
HETNAM     ZPR N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL
FORMUL      ZPR    C18 H22 N2 O4

RESIDUE   ZRA     56
CONECT      C1     3 O1   O2   N1  
CONECT      C2     4 C3   O2  1H2  2H2  
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      CA1    4 CB1  C    N1   HA1 
CONECT      CB1    4 CA1  CG  1HB1 2HB1 
CONECT      CG     4 CB1  CD  1HG  2HG  
CONECT      CD     4 CG   NE  1HD  2HD  
CONECT      NE     3 CD   CZ   HE  
CONECT      CZ     4 NE   NH1  NH2  HZ  
CONECT      NH1    3 CZ  HH11 HH12 
CONECT      NH2    3 CZ  HH21 HH22 
CONECT      C      3 CA1  N2   O   
CONECT      CA2    4 CB2  CT   N2   HA2 
CONECT      CB2    4 CA2 1HB2 2HB2 3HB2 
CONECT      CT     3 CA2  CM   OT  
CONECT      CM     4 CT  1HM  2HM  3HM  
CONECT      N1     3 C1   CA1  HN1 
CONECT      N2     3 C    CA2  HN2 
CONECT      O1     1 C1  
CONECT      O2     2 C1   C2  
CONECT      O      1 C   
CONECT      OT     1 CT  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT     1HG     1 CG  
CONECT     2HG     1 CG  
CONECT     1HD     1 CD  
CONECT     2HD     1 CD  
CONECT      HE     1 NE  
CONECT      HZ     1 CZ  
CONECT     HH11    1 NH1 
CONECT     HH12    1 NH1 
CONECT     HH21    1 NH2 
CONECT     HH22    1 NH2 
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
END
HET    ZRA             56
HETNAM     ZRA BENZOYL-ARGININE-ALANINE-METHYL KETONE
FORMUL      ZRA    C18 H29 N5 O4

RESIDUE   ZRC     21
CONECT     ZR1     7 O00  O1A  O12  OP1  O31  O1B  OB1 
CONECT      OP1    2ZR1   P   
CONECT      O1A    1ZR1  
CONECT      O1B    1ZR1  
CONECT     ZR2     7 O00  O2A  O2B  OB2  O12  OP2  O23 
CONECT      OP2    2ZR2   P   
CONECT      O2A    1ZR2  
CONECT      O2B    1ZR2  
CONECT      OB2    1ZR2  
CONECT     ZR3     7 O00  O23  OP3  O3B  O3A  O31  OB3 
CONECT      OP3    2ZR3   P   
CONECT      O3A    1ZR3  
CONECT      O3B    1ZR3  
CONECT      O12    2ZR1  ZR2  
CONECT      O23    2ZR2  ZR3  
CONECT      O31    2ZR1  ZR3  
CONECT      O00    3ZR1  ZR2  ZR3  
CONECT      P      4 OP1  OP2  OP3  OP4 
CONECT      OP4    1 P   
CONECT      OB1    1ZR1  
CONECT      OB3    1ZR3  
END
HET    ZRC             21
HETNAM     ZRC OXO ZIRCONIUM(IV) CLUSTER
FORMUL      ZRC    O17 P1 ZR3

RESIDUE   ZST     41
CONECT      C1     3 N1   C2   O1  
CONECT      O1     1 C1  
CONECT      C2     3 C1   C3   C5  
CONECT      C3     3 C2   C4   C8  
CONECT      C4     3 C3   N2   C17 
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      N1     3 C1   N2   C9  
CONECT      N2     2 C4   N1  
CONECT      C9     4 N1   C10 1H9  2H9  
CONECT      C10    3 C9   S1   N3  
CONECT      C11    3 C12  C13  S1  
CONECT      C12    3 C11  C16  N3  
CONECT      C13    3 C11  C14  H13 
CONECT      C14    3 C13  C15  H14 
CONECT      C15    3 C14  C16  C19 
CONECT      C16    3 C12  C15  H16 
CONECT      N3     2 C10  C12 
CONECT      S1     2 C10  C11 
CONECT      C17    4 C4   C18 1H17 2H17 
CONECT      C18    3 C17  O2   O3  
CONECT      O2     1 C18 
CONECT      O3     2 C18  HO3 
CONECT      C19    4 C15  F1   F2   F3  
CONECT      F1     1 C19 
CONECT      F2     1 C19 
CONECT      F3     1 C19 
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT     1H9     1 C9  
CONECT     2H9     1 C9  
CONECT      H13    1 C13 
CONECT      H14    1 C14 
CONECT      H16    1 C16 
CONECT     1H17    1 C17 
CONECT     2H17    1 C17 
xxCONECT      HO3    1 O3  
END
HET    ZST             41
HETNAM     ZST 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-
HETNAM   2 ZST BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
FORMUL      ZST    C19 H12 N3 O3 F3 S1

RESIDUE   ZTW     27
CONECT      C1     3 C2   C14  H1  
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   S6   C14 
CONECT      S6     2 C5   C7  
CONECT      C7     3 S6   C8   C15 
CONECT      C8     3 C7   C9   C13 
CONECT      C9     3 C8   C10  H9  
CONECT      C10    3 C9   C11  H10 
CONECT      C11    3 C10  O11  C12 
CONECT      O11    2 C11  H11 
CONECT      C12    3 C11  C13  H12 
CONECT      C13    3 C8   C12  H13 
CONECT      C14    3 C1   C5   C15 
CONECT      C15    3 C7   C14  H15 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 O3  
CONECT      H4     1 C4  
CONECT      H15    1 C15 
CONECT      H9     1 C9  
CONECT      H13    1 C13 
CONECT      H10    1 C10 
CONECT      H11    1 O11 
CONECT      H12    1 C12 
END
HET    ZTW             27
HETNAM     ZTW RALOXIFENE CORE
FORMUL      ZTW    C14 H10 O2 S1

RESIDUE   ZYA     52
CONECT      C1     3 O1   O2   N1  
CONECT      C2     4 C3   O2  1H2  2H2  
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      CA1    4 CB1  C    N1   HA1 
CONECT      CB1    4 CA1  CG  1HB1 2HB1 
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  OH  
CONECT      C      3 CA1  N2   O   
CONECT      CA2    4 CB2  CT   N2   HA2 
CONECT      CB2    4 CA2 1HB2 2HB2 3HB2 
CONECT      CT     3 CA2  CM   OT  
CONECT      CM     4 CT  1HM  2HM  3HM  
CONECT      N1     3 C1   CA1  HN1 
CONECT      N2     3 C    CA2  HN2 
CONECT      O1     1 C1  
CONECT      O2     2 C1   C2  
CONECT      OH     2 CZ   HO  
CONECT      O      1 C   
CONECT      OT     1 CT  
CONECT     1H2     1 C2  
CONECT     2H2     1 C2  
CONECT      H4     1 C4  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT      H7     1 C7  
CONECT      H8     1 C8  
CONECT      HA1    1 CA1 
CONECT     1HB1    1 CB1 
CONECT     2HB1    1 CB1 
CONECT      HD1    1 CD1 
CONECT      HD2    1 CD2 
CONECT      HE1    1 CE1 
CONECT      HE2    1 CE2 
CONECT      HA2    1 CA2 
CONECT     1HB2    1 CB2 
CONECT     2HB2    1 CB2 
CONECT     3HB2    1 CB2 
CONECT     1HM     1 CM  
CONECT     2HM     1 CM  
CONECT     3HM     1 CM  
CONECT      HN1    1 N1  
CONECT      HN2    1 N2  
CONECT      HO     1 OH  
END
HET    ZYA             52
HETNAM     ZYA BENZOYL-TYROSINE-ALANINE-METHYL KETONE
FORMUL      ZYA    C21 H24 N2 O5

RESIDUE   ZYX     25
CONECT      C1     3 C6   C2   S   
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C3   C7   C5  
CONECT      C5     3 C4   C6   H5  
CONECT      C6     3 C1   C5   H6  
CONECT      S      4 C1   N1   O1   O2  
CONECT      O1     1 S   
CONECT      O2     1 S   
CONECT      N1     3 S   1HN1 2HN1 
CONECT      C7     4 C4   C8  1H7  2H7  
CONECT      C8     4 C7   N2  1H8  2H8  
CONECT      N2     3 C8  1HN2 2HN2 
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT      H5     1 C5  
CONECT      H6     1 C6  
CONECT     1HN1    1 N1  
CONECT     2HN1    1 N1  
CONECT     1H7     1 C7  
CONECT     2H7     1 C7  
CONECT     1H8     1 C8  
CONECT     2H8     1 C8  
CONECT     1HN2    1 N2  
CONECT     2HN2    1 N2  
END
HET    ZYX             25
HETSYN     ZYX P-AMINOETHYL BENZENESULFONAMIDE
HETNAM     ZYX 4-(2-AMINOETHYL)BENZENESULFONAMIDE
FORMUL      ZYX    C8 H12 N2 O2 S1

RESIDUE   ZZ1     20
CONECT      O8     1 C8  
CONECT      C8     3 O8   O1   C7  
CONECT      O1     2 C8   C11 
CONECT      C11    3 O1   C10  C4  
CONECT      C10    3 C11  C1   H10 
CONECT      C1     3 C10  C2   H1  
CONECT      C2     3 C1   C3   H2  
CONECT      C3     3 C2   C4   H3  
CONECT      C4     3 C11  C3   C5  
CONECT      C5     3 C4   C6   C7  
CONECT      C6     4 C5  1H6C 2H6C 3H6C 
CONECT      C7     3 C8   C5   H7  
CONECT      H7     1 C7  
CONECT      H10    1 C10 
CONECT      H1     1 C1  
CONECT      H2     1 C2  
CONECT      H3     1 C3  
CONECT     1H6C    1 C6  
CONECT     2H6C    1 C6  
CONECT     3H6C    1 C6  
END
HET    ZZ1             20
HETSYN     ZZ1 4-METHYLUMBELLIFERYL
HETNAM     ZZ1 4-METHYL-2H-CHROMEN-2-ONE
FORMUL      ZZ1    C10 H8 O2

RESIDUE   ZZZ     23
CONECT      C7     4 N8   C6  1H7C 2H7C 
CONECT      N8     3 C7   C9   H8  
CONECT      C9     3 N8   N1   C10 
CONECT      N1     2 C9   C2  
CONECT      C2     3 N1   N2   N3  
CONECT      N2     3 C2  1H2N 2H2N 
CONECT      C10    3 C9   C4   N5  
CONECT      C4     3 C10  N3   O4  
CONECT      N3     3 C2   C4   H3  
CONECT      O4     1 C4  
CONECT      N5     3 C10  C6   H5  
CONECT      C6     4 C7   N5   C6A  H6  
CONECT      C6A    3 C6   O6A  H6A 
CONECT      O6A    1 C6A 
CONECT     1H7C    1 C7  
CONECT     2H7C    1 C7  
CONECT      H8     1 N8  
CONECT      H6     1 C6  
CONECT     1H2N    1 N2  
CONECT     2H2N    1 N2  
CONECT      H3     1 N3  
CONECT      H5     1 N5  
CONECT      H6A    1 C6A 
END
HET    ZZZ             23
HETSYN     ZZZ (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-
HETSYN   2 ZZZ CARBALDEHYDE
HETNAM     ZZZ 6-FORMYLTETRAHYDROPTERIN
FORMUL      ZZZ    C7 H9 N5 O2
